From 3d2f29c92db54c51aa7bd7baa209eeaaa052caaf Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 1 Oct 2021 00:57:02 -0400
Subject: [PATCH 001/488] fix memory allocation bug causing memory corruption
 on 32-bit arches

---
 src/EXTRA-MOLECULE/angle_gaussian.cpp | 22 +++++++++++-----------
 src/EXTRA-MOLECULE/bond_gaussian.cpp  | 26 +++++++++++++-------------
 2 files changed, 24 insertions(+), 24 deletions(-)

diff --git a/src/EXTRA-MOLECULE/angle_gaussian.cpp b/src/EXTRA-MOLECULE/angle_gaussian.cpp
index e4310e0a22..3d26639cdc 100644
--- a/src/EXTRA-MOLECULE/angle_gaussian.cpp
+++ b/src/EXTRA-MOLECULE/angle_gaussian.cpp
@@ -176,20 +176,20 @@ void AngleGaussian::compute(int eflag, int vflag)
 void AngleGaussian::allocate()
 {
   allocated = 1;
-  int n = atom->nangletypes;
+  int n = atom->nangletypes+1;
 
-  memory->create(nterms,n+1,"angle:nterms");
-  memory->create(angle_temperature,n+1,"angle:angle_temperature");
+  memory->create(nterms,n,"angle:nterms");
+  memory->create(angle_temperature,n,"angle:angle_temperature");
 
-  alpha = new double *[n+1];
-  width = new double *[n+1];
-  theta0 = new double *[n+1];
-  memset(alpha,0,sizeof(double)*(n+1));
-  memset(width,0,sizeof(double)*(n+1));
-  memset(theta0,0,sizeof(double)*(n+1));
+  alpha = new double*[n];
+  width = new double*[n];
+  theta0 = new double*[n];
+  memset(alpha,0,sizeof(double *)*n);
+  memset(width,0,sizeof(double *)*n);
+  memset(theta0,0,sizeof(double *)*n);
 
-  memory->create(setflag,n+1,"angle:setflag");
-  for (int i = 1; i <= n; i++) setflag[i] = 0;
+  memory->create(setflag,n,"angle:setflag");
+  memset(setflag,0,sizeof(int)*n);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/EXTRA-MOLECULE/bond_gaussian.cpp b/src/EXTRA-MOLECULE/bond_gaussian.cpp
index ca0bd13df8..f43e60a5dd 100644
--- a/src/EXTRA-MOLECULE/bond_gaussian.cpp
+++ b/src/EXTRA-MOLECULE/bond_gaussian.cpp
@@ -14,8 +14,6 @@
 
 #include "bond_gaussian.h"
 
-#include <cmath>
-#include <cstring>
 #include "atom.h"
 #include "neighbor.h"
 #include "comm.h"
@@ -24,6 +22,8 @@
 #include "memory.h"
 #include "error.h"
 
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
@@ -131,20 +131,20 @@ void BondGaussian::compute(int eflag, int vflag)
 void BondGaussian::allocate()
 {
   allocated = 1;
-  int n = atom->nbondtypes;
+  int n = atom->nbondtypes+1;
 
-  memory->create(nterms,n+1,"bond:nterms");
-  memory->create(bond_temperature,n+1,"bond:bond_temperature");
+  memory->create(nterms,n,"bond:nterms");
+  memory->create(bond_temperature,n,"bond:bond_temperature");
 
-  alpha = new double *[n+1];
-  width = new double *[n+1];
-  r0 = new double *[n+1];
-  memset(alpha,0,sizeof(double)*(n+1));
-  memset(width,0,sizeof(double)*(n+1));
-  memset(r0,0,sizeof(double)*(n+1));
+  alpha = new double *[n];
+  width = new double *[n];
+  r0 = new double *[n];
+  memset(alpha,0,sizeof(double *)*n);
+  memset(width,0,sizeof(double *)*n);
+  memset(r0,0,sizeof(double *)*n);
 
-  memory->create(setflag,n+1,"bond:setflag");
-  for (int i = 1; i <= n; i++) setflag[i] = 0;
+  memory->create(setflag,n,"bond:setflag");
+  memset(setflag,0,sizeof(int)*n);
 }
 
 /* ----------------------------------------------------------------------

From f7b7bfa40623e4cc4578cd8fb4cc34987dff20e7 Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Fri, 1 Oct 2021 11:08:02 -0400
Subject: [PATCH 002/488] Avoid assertions in PythonCapabilities check when
 using external KOKKOS

---
 unittest/python/python-capabilities.py | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/unittest/python/python-capabilities.py b/unittest/python/python-capabilities.py
index 8f72c39670..4c14cac37d 100644
--- a/unittest/python/python-capabilities.py
+++ b/unittest/python/python-capabilities.py
@@ -166,9 +166,9 @@ class PythonCapabilities(unittest.TestCase):
                  self.assertIn('single',settings['GPU']['precision'])
 
         if self.cmake_cache['PKG_KOKKOS']:
-            if self.cmake_cache['Kokkos_ENABLE_OPENMP']:
+            if 'Kokkos_ENABLE_OPENMP' in self.cmake_cache and self.cmake_cache['Kokkos_ENABLE_OPENMP']:
                 self.assertIn('openmp',settings['KOKKOS']['api'])
-            if self.cmake_cache['Kokkos_ENABLE_SERIAL']:
+            if 'Kokkos_ENABLE_SERIAL' in self.cmake_cache and self.cmake_cache['Kokkos_ENABLE_SERIAL']:
                 self.assertIn('serial',settings['KOKKOS']['api'])
             self.assertIn('double',settings['KOKKOS']['precision'])
 

From 3ca3f6959f50f2fca47c0c313f142e6f64a3165b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 2 Oct 2021 22:44:29 -0400
Subject: [PATCH 003/488] update eigen3 to the latest release and move download
 to our own server

---
 cmake/Modules/Packages/MACHDYN.cmake | 5 +++--
 1 file changed, 3 insertions(+), 2 deletions(-)

diff --git a/cmake/Modules/Packages/MACHDYN.cmake b/cmake/Modules/Packages/MACHDYN.cmake
index fab532541e..8729d80dbf 100644
--- a/cmake/Modules/Packages/MACHDYN.cmake
+++ b/cmake/Modules/Packages/MACHDYN.cmake
@@ -7,8 +7,9 @@ endif()
 option(DOWNLOAD_EIGEN3 "Download Eigen3 instead of using an already installed one)" ${DOWNLOAD_EIGEN3_DEFAULT})
 if(DOWNLOAD_EIGEN3)
   message(STATUS "Eigen3 download requested - we will build our own")
-  set(EIGEN3_URL "https://gitlab.com/libeigen/eigen/-/archive/3.3.9/eigen-3.3.9.tar.gz" CACHE STRING "URL for Eigen3 tarball")
-  set(EIGEN3_MD5 "609286804b0f79be622ccf7f9ff2b660" CACHE STRING "MD5 checksum of Eigen3 tarball")
+
+  set(EIGEN3_URL "https://download.lammps.org/thirdparty/eigen-3.4.0.tar.gz" CACHE STRING "URL for Eigen3 tarball")
+  set(EIGEN3_MD5 "4c527a9171d71a72a9d4186e65bea559" CACHE STRING "MD5 checksum of Eigen3 tarball")
   mark_as_advanced(EIGEN3_URL)
   mark_as_advanced(EIGEN3_MD5)
   include(ExternalProject)

From 5b5dfa86c5f472181a0edbdf8be7a971aff5d295 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 2 Oct 2021 23:17:08 -0400
Subject: [PATCH 004/488] also update eigen download for traditional build

---
 lib/machdyn/Install.py | 7 ++++---
 1 file changed, 4 insertions(+), 3 deletions(-)

diff --git a/lib/machdyn/Install.py b/lib/machdyn/Install.py
index 2e90c9ca0f..8471316401 100644
--- a/lib/machdyn/Install.py
+++ b/lib/machdyn/Install.py
@@ -17,11 +17,12 @@ parser = ArgumentParser(prog='Install.py',
 
 # settings
 
-version = '3.3.9'
+version = '3.4.0'
 tarball = "eigen.tar.gz"
 
 # known checksums for different Eigen versions. used to validate the download.
 checksums = { \
+              '3.4.0' : '4c527a9171d71a72a9d4186e65bea559', \
               '3.3.9' : '609286804b0f79be622ccf7f9ff2b660', \
               '3.3.7' : '9e30f67e8531477de4117506fe44669b' \
 }
@@ -35,7 +36,7 @@ Syntax from src dir: make lib-smd args="-b"
 
 Syntax from lib dir: python Install.py -b
                  or: python Install.py -p /usr/include/eigen3"
-                 or: python Install.py -v 3.3.7 -b
+                 or: python Install.py -v 3.4.0 -b
 
 Example:
 
@@ -77,7 +78,7 @@ if pathflag:
 if buildflag:
   print("Downloading Eigen ...")
   eigentar = os.path.join(homepath, tarball)
-  url = "https://gitlab.com/libeigen/eigen/-/archive/%s/eigen-%s.tar.gz" %  (version,version)
+  url = "https://download.lammps.org/thirdparty/eigen-%s.tar.gz" %  version
   geturl(url, eigentar)
 
   # verify downloaded archive integrity via md5 checksum, if known.

From c4291a4b8ec6987756c8b5ba03afc1583c39b8b0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 2 Oct 2021 16:32:58 -0400
Subject: [PATCH 005/488] unfreeze versions of python packages used to build
 the documentation

---
 doc/utils/requirements.txt | 12 ++++++------
 1 file changed, 6 insertions(+), 6 deletions(-)

diff --git a/doc/utils/requirements.txt b/doc/utils/requirements.txt
index f367727d20..9b8e106875 100644
--- a/doc/utils/requirements.txt
+++ b/doc/utils/requirements.txt
@@ -1,7 +1,7 @@
-Sphinx==4.0.3
-sphinxcontrib-spelling==7.2.1
+Sphinx
+sphinxcontrib-spelling
 git+git://github.com/akohlmey/sphinx-fortran@parallel-read
-sphinx_tabs==3.2.0
-breathe==4.31.0
-Pygments==2.10.0
-six==1.16.0
+sphinx_tabs
+breathe
+Pygments
+six

From c1945b4ec90431ead0f51d61be2e66b8b57b320a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 4 Oct 2021 06:50:38 -0400
Subject: [PATCH 006/488] Fix misplaced MPI calls bug in pair style drip

---
 src/INTERLAYER/pair_drip.cpp | 19 +++++++++----------
 1 file changed, 9 insertions(+), 10 deletions(-)

diff --git a/src/INTERLAYER/pair_drip.cpp b/src/INTERLAYER/pair_drip.cpp
index e9d32bdb8b..b9a4d1f05b 100644
--- a/src/INTERLAYER/pair_drip.cpp
+++ b/src/INTERLAYER/pair_drip.cpp
@@ -31,7 +31,6 @@
 #include "neigh_request.h"
 #include "neighbor.h"
 #include "potential_file_reader.h"
-#include "tokenizer.h"
 
 #include <cmath>
 #include <cstring>
@@ -241,17 +240,17 @@ void PairDRIP::read_file(char *filename)
 
       nparams++;
     }
-
-    MPI_Bcast(&nparams, 1, MPI_INT, 0, world);
-    MPI_Bcast(&maxparam, 1, MPI_INT, 0, world);
-
-    if (comm->me != 0) {
-      params = (Param *) memory->srealloc(params, maxparam * sizeof(Param), "pair:params");
-    }
-
-    MPI_Bcast(params, maxparam * sizeof(Param), MPI_BYTE, 0, world);
   }
 
+  MPI_Bcast(&nparams, 1, MPI_INT, 0, world);
+  MPI_Bcast(&maxparam, 1, MPI_INT, 0, world);
+
+  if (comm->me != 0) {
+    params = (Param *) memory->srealloc(params, maxparam * sizeof(Param), "pair:params");
+  }
+
+  MPI_Bcast(params, maxparam * sizeof(Param), MPI_BYTE, 0, world);
+
   memory->destroy(elem2param);
   memory->create(elem2param, nelements, nelements, "pair:elem2param");
   for (int i = 0; i < nelements; i++) {

From 97ba95f30e653021786ad16c382379f33f29abcc Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 5 Oct 2021 10:36:25 -0400
Subject: [PATCH 007/488] fix a couple more bugs like in
 5246cedda6ab551d201fe36dc4e51206076bfb20

---
 src/INTERLAYER/pair_drip.cpp                  |  3 ++-
 src/INTERLAYER/pair_ilp_graphene_hbn.cpp      | 25 ++++++++++---------
 .../pair_kolmogorov_crespi_full.cpp           | 25 +++++++++----------
 3 files changed, 27 insertions(+), 26 deletions(-)

diff --git a/src/INTERLAYER/pair_drip.cpp b/src/INTERLAYER/pair_drip.cpp
index b9a4d1f05b..85b50ba170 100644
--- a/src/INTERLAYER/pair_drip.cpp
+++ b/src/INTERLAYER/pair_drip.cpp
@@ -58,6 +58,7 @@ PairDRIP::PairDRIP(LAMMPS *lmp) : Pair(lmp)
 {
   single_enable = 0;
   restartinfo = 0;
+  one_coeff = 1;
   manybody_flag = 1;
   centroidstressflag = CENTROID_NOTAVAIL;
   unit_convert_flag = utils::get_supported_conversions(utils::ENERGY);
@@ -258,7 +259,7 @@ void PairDRIP::read_file(char *filename)
       int n = -1;
       for (int m = 0; m < nparams; m++) {
         if (i == params[m].ielement && j == params[m].jelement) {
-          if (n >= 0) error->all(FLERR, "Potential file has duplicate entry");
+          if (n >= 0) error->all(FLERR, "DRIP potential file has duplicate entry");
           n = m;
         }
       }
diff --git a/src/INTERLAYER/pair_ilp_graphene_hbn.cpp b/src/INTERLAYER/pair_ilp_graphene_hbn.cpp
index 6f07d1dc1c..632bb6ae70 100644
--- a/src/INTERLAYER/pair_ilp_graphene_hbn.cpp
+++ b/src/INTERLAYER/pair_ilp_graphene_hbn.cpp
@@ -142,8 +142,8 @@ void PairILPGrapheneHBN::allocate()
 void PairILPGrapheneHBN::settings(int narg, char **arg)
 {
   if (narg < 1 || narg > 2) error->all(FLERR, "Illegal pair_style command");
-  if (strcmp(force->pair_style, "hybrid/overlay") != 0)
-    error->all(FLERR, "ERROR: requires hybrid/overlay pair_style");
+  if (!utils::strmatch(force->pair_style, "^hybrid/overlay"))
+    error->all(FLERR, "Pair style ilp/graphene/hbn must be used as sub-style with hybrid/overlay");
 
   cut_global = utils::numeric(FLERR, arg[0], false, lmp);
   if (narg == 2) tap_flag = utils::numeric(FLERR, arg[1], false, lmp);
@@ -273,16 +273,17 @@ void PairILPGrapheneHBN::read_file(char *filename)
 
       nparams++;
     }
-
-    MPI_Bcast(&nparams, 1, MPI_INT, 0, world);
-    MPI_Bcast(&maxparam, 1, MPI_INT, 0, world);
-
-    if (comm->me != 0) {
-      params = (Param *) memory->srealloc(params, maxparam * sizeof(Param), "pair:params");
-    }
-
-    MPI_Bcast(params, maxparam * sizeof(Param), MPI_BYTE, 0, world);
   }
+
+  MPI_Bcast(&nparams, 1, MPI_INT, 0, world);
+  MPI_Bcast(&maxparam, 1, MPI_INT, 0, world);
+
+  if (comm->me != 0) {
+    params = (Param *) memory->srealloc(params, maxparam * sizeof(Param), "pair:params");
+  }
+
+  MPI_Bcast(params, maxparam * sizeof(Param), MPI_BYTE, 0, world);
+
   memory->destroy(elem2param);
   memory->destroy(cutILPsq);
   memory->create(elem2param, nelements, nelements, "pair:elem2param");
@@ -292,7 +293,7 @@ void PairILPGrapheneHBN::read_file(char *filename)
       int n = -1;
       for (int m = 0; m < nparams; m++) {
         if (i == params[m].ielement && j == params[m].jelement) {
-          if (n >= 0) error->all(FLERR, "ILP Potential file has duplicate entry");
+          if (n >= 0) error->all(FLERR, "ILP potential file has duplicate entry");
           n = m;
         }
       }
diff --git a/src/INTERLAYER/pair_kolmogorov_crespi_full.cpp b/src/INTERLAYER/pair_kolmogorov_crespi_full.cpp
index f724b4d819..a107ed29a0 100644
--- a/src/INTERLAYER/pair_kolmogorov_crespi_full.cpp
+++ b/src/INTERLAYER/pair_kolmogorov_crespi_full.cpp
@@ -34,7 +34,6 @@
 #include "neigh_request.h"
 #include "neighbor.h"
 #include "potential_file_reader.h"
-#include "tokenizer.h"
 
 #include <cmath>
 #include <cstring>
@@ -142,8 +141,8 @@ void PairKolmogorovCrespiFull::allocate()
 void PairKolmogorovCrespiFull::settings(int narg, char **arg)
 {
   if (narg < 1 || narg > 2) error->all(FLERR, "Illegal pair_style command");
-  if (strcmp(force->pair_style, "hybrid/overlay") != 0)
-    error->all(FLERR, "ERROR: requires hybrid/overlay pair_style");
+  if (!utils::strmatch(force->pair_style, "^hybrid/overlay"))
+    error->all(FLERR, "Pair style kolmogorov/crespi/full must be used as sub-style with hybrid/overlay");
 
   cut_global = utils::numeric(FLERR, arg[0], false, lmp);
   if (narg == 2) tap_flag = utils::numeric(FLERR, arg[1], false, lmp);
@@ -270,17 +269,17 @@ void PairKolmogorovCrespiFull::read_file(char *filename)
 
       nparams++;
     }
-
-    MPI_Bcast(&nparams, 1, MPI_INT, 0, world);
-    MPI_Bcast(&maxparam, 1, MPI_INT, 0, world);
-
-    if (comm->me != 0) {
-      params = (Param *) memory->srealloc(params, maxparam * sizeof(Param), "pair:params");
-    }
-
-    MPI_Bcast(params, maxparam * sizeof(Param), MPI_BYTE, 0, world);
   }
 
+  MPI_Bcast(&nparams, 1, MPI_INT, 0, world);
+  MPI_Bcast(&maxparam, 1, MPI_INT, 0, world);
+
+  if (comm->me != 0) {
+    params = (Param *) memory->srealloc(params, maxparam * sizeof(Param), "pair:params");
+  }
+
+  MPI_Bcast(params, maxparam * sizeof(Param), MPI_BYTE, 0, world);
+
   memory->destroy(elem2param);
   memory->destroy(cutKCsq);
   memory->create(elem2param, nelements, nelements, "pair:elem2param");
@@ -290,7 +289,7 @@ void PairKolmogorovCrespiFull::read_file(char *filename)
       int n = -1;
       for (int m = 0; m < nparams; m++) {
         if (i == params[m].ielement && j == params[m].jelement) {
-          if (n >= 0) error->all(FLERR, "KC Potential file has duplicate entry");
+          if (n >= 0) error->all(FLERR, "KC potential file has duplicate entry");
           n = m;
         }
       }

From 7dfd11da4b306b1179ca1c3bc4e99af74cc6f2fe Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 5 Oct 2021 10:52:34 -0400
Subject: [PATCH 008/488] re-freeze Sphinx and other pip installed packages for
 doc build

The change relative to the stable release fixes a bug with python 3.10 support
---
 doc/utils/requirements.txt | 12 ++++++------
 1 file changed, 6 insertions(+), 6 deletions(-)

diff --git a/doc/utils/requirements.txt b/doc/utils/requirements.txt
index 9b8e106875..900ca8a162 100644
--- a/doc/utils/requirements.txt
+++ b/doc/utils/requirements.txt
@@ -1,7 +1,7 @@
-Sphinx
-sphinxcontrib-spelling
+Sphinx==4.2.0
+sphinxcontrib-spelling==7.2.1
 git+git://github.com/akohlmey/sphinx-fortran@parallel-read
-sphinx_tabs
-breathe
-Pygments
-six
+sphinx_tabs==3.2.0
+breathe==4.31.0
+Pygments==2.10.0
+six==1.16.0

From b7fe47ba4872b5e1b1ddf243a1a897baa6eeb689 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 5 Oct 2021 14:49:30 -0600
Subject: [PATCH 009/488] Fix bugs and compilation issues in KOKKOS

---
 src/KOKKOS/bond_class2_kokkos.cpp             |  20 ++--
 src/KOKKOS/bond_class2_kokkos.h               |   9 +-
 .../compute_orientorder_atom_kokkos.cpp       |  14 ++-
 src/KOKKOS/modify_kokkos.cpp                  | 100 ++++++++++++++++--
 src/KOKKOS/modify_kokkos.h                    |   3 +
 5 files changed, 121 insertions(+), 25 deletions(-)

diff --git a/src/KOKKOS/bond_class2_kokkos.cpp b/src/KOKKOS/bond_class2_kokkos.cpp
index e538c8e045..b4e87b4119 100644
--- a/src/KOKKOS/bond_class2_kokkos.cpp
+++ b/src/KOKKOS/bond_class2_kokkos.cpp
@@ -68,14 +68,14 @@ void BondClass2Kokkos<DeviceType>::compute(int eflag_in, int vflag_in)
     //if(k_eatom.extent(0)<maxeatom) { // won't work without adding zero functor
       memoryKK->destroy_kokkos(k_eatom,eatom);
       memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"improper:eatom");
-      d_eatom = k_eatom.template view<DeviceType>();
+      d_eatom = k_eatom.template view<KKDeviceType>();
     //}
   }
   if (vflag_atom) {
     //if(k_vatom.extent(0)<maxvatom) { // won't work without adding zero functor
       memoryKK->destroy_kokkos(k_vatom,vatom);
       memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"improper:vatom");
-      d_vatom = k_vatom.template view<DeviceType>();
+      d_vatom = k_vatom.template view<KKDeviceType>();
     //}
   }
 
@@ -210,10 +210,10 @@ void BondClass2Kokkos<DeviceType>::coeff(int narg, char **arg)
   BondClass2::coeff(narg, arg);
 
   int n = atom->nbondtypes;
-  Kokkos::DualView<F_FLOAT*,DeviceType> k_k2("BondClass2::k2",n+1);
-  Kokkos::DualView<F_FLOAT*,DeviceType> k_k3("BondClass2::k3",n+1);
-  Kokkos::DualView<F_FLOAT*,DeviceType> k_k4("BondClass2::k4",n+1);
-  Kokkos::DualView<F_FLOAT*,DeviceType> k_r0("BondClass2::r0",n+1);
+  typename AT::tdual_ffloat_1d k_k2("BondClass2::k2",n+1);
+  typename AT::tdual_ffloat_1d k_k3("BondClass2::k3",n+1);
+  typename AT::tdual_ffloat_1d k_k4("BondClass2::k4",n+1);
+  typename AT::tdual_ffloat_1d k_r0("BondClass2::r0",n+1);
 
   d_k2 = k_k2.template view<DeviceType>();
   d_k3 = k_k3.template view<DeviceType>();
@@ -247,10 +247,10 @@ void BondClass2Kokkos<DeviceType>::read_restart(FILE *fp)
   BondClass2::read_restart(fp);
 
   int n = atom->nbondtypes;
-  Kokkos::DualView<F_FLOAT*,DeviceType> k_k2("BondClass2::k2",n+1);
-  Kokkos::DualView<F_FLOAT*,DeviceType> k_k3("BondClass2::k3",n+1);
-  Kokkos::DualView<F_FLOAT*,DeviceType> k_k4("BondClass2::k4",n+1);
-  Kokkos::DualView<F_FLOAT*,DeviceType> k_r0("BondClass2::r0",n+1);
+  typename AT::tdual_ffloat_1d k_k2("BondClass2::k2",n+1);
+  typename AT::tdual_ffloat_1d k_k3("BondClass2::k3",n+1);
+  typename AT::tdual_ffloat_1d k_k4("BondClass2::k4",n+1);
+  typename AT::tdual_ffloat_1d k_r0("BondClass2::r0",n+1);
 
   d_k2 = k_k2.template view<DeviceType>();
   d_k3 = k_k3.template view<DeviceType>();
diff --git a/src/KOKKOS/bond_class2_kokkos.h b/src/KOKKOS/bond_class2_kokkos.h
index 52136030aa..529046845f 100644
--- a/src/KOKKOS/bond_class2_kokkos.h
+++ b/src/KOKKOS/bond_class2_kokkos.h
@@ -67,10 +67,11 @@ class BondClass2Kokkos : public BondClass2 {
   typename Kokkos::View<double*[3],typename AT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic> > f;
   typename AT::t_int_2d bondlist;
 
-  Kokkos::DualView<E_FLOAT*,Kokkos::LayoutRight,DeviceType> k_eatom;
-  Kokkos::DualView<F_FLOAT*[6],Kokkos::LayoutRight,DeviceType> k_vatom;
-  Kokkos::View<E_FLOAT*,Kokkos::LayoutRight,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic> > d_eatom;
-  Kokkos::View<F_FLOAT*[6],Kokkos::LayoutRight,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic> > d_vatom;
+  typedef typename KKDevice<DeviceType>::value KKDeviceType;
+  Kokkos::DualView<E_FLOAT*,Kokkos::LayoutRight,KKDeviceType> k_eatom;
+  Kokkos::DualView<F_FLOAT*[6],Kokkos::LayoutRight,KKDeviceType> k_vatom;
+  Kokkos::View<E_FLOAT*,Kokkos::LayoutRight,KKDeviceType,Kokkos::MemoryTraits<Kokkos::Atomic> > d_eatom;
+  Kokkos::View<F_FLOAT*[6],Kokkos::LayoutRight,KKDeviceType,Kokkos::MemoryTraits<Kokkos::Atomic> > d_vatom;
 
   int nlocal,newton_bond;
   int eflag,vflag;
diff --git a/src/KOKKOS/compute_orientorder_atom_kokkos.cpp b/src/KOKKOS/compute_orientorder_atom_kokkos.cpp
index 131e9933e8..f7ec879e3c 100644
--- a/src/KOKKOS/compute_orientorder_atom_kokkos.cpp
+++ b/src/KOKKOS/compute_orientorder_atom_kokkos.cpp
@@ -173,8 +173,6 @@ void ComputeOrientOrderAtomKokkos<DeviceType>::compute_peratom()
   x = atomKK->k_x.view<DeviceType>();
   mask = atomKK->k_mask.view<DeviceType>();
 
-  Kokkos::deep_copy(d_qnm,{0.0,0.0});
-
   int vector_length_default = 1;
   int team_size_default = 1;
   if (!host_flag)
@@ -185,6 +183,8 @@ void ComputeOrientOrderAtomKokkos<DeviceType>::compute_peratom()
     if (chunk_size > inum - chunk_offset)
       chunk_size = inum - chunk_offset;
 
+    Kokkos::deep_copy(d_qnm,{0.0,0.0});
+
     //Neigh
     {
       int vector_length = vector_length_default;
@@ -286,7 +286,7 @@ void ComputeOrientOrderAtomKokkos<DeviceType>::operator() (TagComputeOrientOrder
   const int i = d_ilist[ii + chunk_offset];
   const int ncount = d_ncount(ii);
 
-  // if not nnn neighbors, order parameter = 0;
+  // if not nnn neighbors, order parameter = 0
 
   if ((ncount == 0) || (ncount < nnn)) {
     for (int jj = 0; jj < ncol; jj++)
@@ -316,7 +316,7 @@ void ComputeOrientOrderAtomKokkos<DeviceType>::operator() (TagComputeOrientOrder
   const int ncount = d_ncount(ii);
   if (jj >= ncount) return;
 
-  // if not nnn neighbors, order parameter = 0;
+  // if not nnn neighbors, order parameter = 0
 
   if ((ncount == 0) || (ncount < nnn))
     return;
@@ -328,6 +328,12 @@ template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
 void ComputeOrientOrderAtomKokkos<DeviceType>::operator() (TagComputeOrientOrderAtomBOOP2,const int& ii) const {
   const int ncount = d_ncount(ii);
+
+  // if not nnn neighbors, order parameter = 0
+
+  if ((ncount == 0) || (ncount < nnn))
+    return;
+
   calc_boop2(ncount, ii);
 }
 
diff --git a/src/KOKKOS/modify_kokkos.cpp b/src/KOKKOS/modify_kokkos.cpp
index 868de3e11e..5545351f53 100644
--- a/src/KOKKOS/modify_kokkos.cpp
+++ b/src/KOKKOS/modify_kokkos.cpp
@@ -38,7 +38,20 @@ ModifyKokkos::ModifyKokkos(LAMMPS *lmp) : Modify(lmp)
 void ModifyKokkos::setup(int vflag)
 {
   // compute setup needs to come before fix setup
-  // b/c NH fixes need use DOF of temperature computes
+  //   b/c NH fixes need DOF of temperature computes
+  // fix group setup() is special case since populates a dynamic group
+  //   needs to be done before temperature compute setup
+
+  for (int i = 0; i < nfix; i++) {
+    if (strcmp(fix[i]->style,"GROUP") == 0) {
+      atomKK->sync(fix[i]->execution_space,fix[i]->datamask_read);
+      int prev_auto_sync = lmp->kokkos->auto_sync;
+      if (!fix[i]->kokkosable) lmp->kokkos->auto_sync = 1;
+      fix[i]->setup(vflag);
+      lmp->kokkos->auto_sync = prev_auto_sync;
+      atomKK->modified(fix[i]->execution_space,fix[i]->datamask_modify);
+    }
+  }
 
   for (int i = 0; i < ncompute; i++) compute[i]->setup();
 
@@ -124,6 +137,37 @@ void ModifyKokkos::setup_pre_neighbor()
     }
 }
 
+/* ----------------------------------------------------------------------
+   setup post_neighbor call, only for fixes that define post_neighbor
+   called from Verlet, RESPA
+------------------------------------------------------------------------- */
+
+void ModifyKokkos::setup_post_neighbor()
+{
+  if (update->whichflag == 1)
+    for (int i = 0; i < n_post_neighbor; i++) {
+      atomKK->sync(fix[list_post_neighbor[i]]->execution_space,
+                   fix[list_post_neighbor[i]]->datamask_read);
+      int prev_auto_sync = lmp->kokkos->auto_sync;
+      if (!fix[list_post_neighbor[i]]->kokkosable) lmp->kokkos->auto_sync = 1;
+      fix[list_post_neighbor[i]]->setup_post_neighbor();
+      lmp->kokkos->auto_sync = prev_auto_sync;
+      atomKK->modified(fix[list_post_neighbor[i]]->execution_space,
+                       fix[list_post_neighbor[i]]->datamask_modify);
+    }
+  else if (update->whichflag == 2)
+    for (int i = 0; i < n_min_post_neighbor; i++) {
+      atomKK->sync(fix[list_min_post_neighbor[i]]->execution_space,
+                   fix[list_min_post_neighbor[i]]->datamask_read);
+      int prev_auto_sync = lmp->kokkos->auto_sync;
+      if (!fix[list_min_post_neighbor[i]]->kokkosable) lmp->kokkos->auto_sync = 1;
+      fix[list_min_post_neighbor[i]]->setup_post_neighbor();
+      lmp->kokkos->auto_sync = prev_auto_sync;
+      atomKK->modified(fix[list_min_post_neighbor[i]]->execution_space,
+                       fix[list_min_post_neighbor[i]]->datamask_modify);
+    }
+}
+
 /* ----------------------------------------------------------------------
    setup pre_force call, only for fixes that define pre_force
    called from Verlet, RESPA, Min
@@ -258,6 +302,24 @@ void ModifyKokkos::pre_neighbor()
   }
 }
 
+/* ----------------------------------------------------------------------
+   post_neighbor call, only for relevant fixes
+------------------------------------------------------------------------- */
+
+void ModifyKokkos::post_neighbor()
+{
+  for (int i = 0; i < n_post_neighbor; i++) {
+    atomKK->sync(fix[list_post_neighbor[i]]->execution_space,
+                 fix[list_post_neighbor[i]]->datamask_read);
+    int prev_auto_sync = lmp->kokkos->auto_sync;
+    if (!fix[list_post_neighbor[i]]->kokkosable) lmp->kokkos->auto_sync = 1;
+    fix[list_post_neighbor[i]]->post_neighbor();
+    lmp->kokkos->auto_sync = prev_auto_sync;
+    atomKK->modified(fix[list_post_neighbor[i]]->execution_space,
+                     fix[list_post_neighbor[i]]->datamask_modify);
+  }
+}
+
 /* ----------------------------------------------------------------------
    pre_force call, only for relevant fixes
 ------------------------------------------------------------------------- */
@@ -420,6 +482,12 @@ void ModifyKokkos::post_run()
     atomKK->modified(fix[i]->execution_space,
                      fix[i]->datamask_modify);
   }
+
+  // must reset this to its default value, since computes may be added
+  // or removed between runs and with this change we will redirect any
+  // calls to addstep_compute() to addstep_compute_all() instead.
+  n_timeflag = -1;
+
 }
 
 /* ----------------------------------------------------------------------
@@ -567,6 +635,24 @@ void ModifyKokkos::min_pre_neighbor()
   }
 }
 
+/* ----------------------------------------------------------------------
+   minimizer post-neighbor call, only for relevant fixes
+------------------------------------------------------------------------- */
+
+void ModifyKokkos::min_post_neighbor()
+{
+  for (int i = 0; i < n_min_post_neighbor; i++) {
+    atomKK->sync(fix[list_min_post_neighbor[i]]->execution_space,
+                 fix[list_min_post_neighbor[i]]->datamask_read);
+    int prev_auto_sync = lmp->kokkos->auto_sync;
+    if (!fix[list_min_post_neighbor[i]]->kokkosable) lmp->kokkos->auto_sync = 1;
+    fix[list_min_post_neighbor[i]]->min_post_neighbor();
+    lmp->kokkos->auto_sync = prev_auto_sync;
+    atomKK->modified(fix[list_min_post_neighbor[i]]->execution_space,
+                     fix[list_min_post_neighbor[i]]->datamask_modify);
+  }
+}
+
 /* ----------------------------------------------------------------------
    minimizer pre-force call, only for relevant fixes
 ------------------------------------------------------------------------- */
@@ -646,7 +732,7 @@ double ModifyKokkos::min_energy(double *fextra)
 }
 
 /* ----------------------------------------------------------------------
-   store current state of extra dof, only for relevant fixes
+   store current state of extra minimizer dof, only for relevant fixes
 ------------------------------------------------------------------------- */
 
 void ModifyKokkos::min_store()
@@ -664,7 +750,7 @@ void ModifyKokkos::min_store()
 }
 
 /* ----------------------------------------------------------------------
-   mange state of extra dof on a stack, only for relevant fixes
+   manage state of extra minimizer dof on a stack, only for relevant fixes
 ------------------------------------------------------------------------- */
 
 void ModifyKokkos::min_clearstore()
@@ -710,7 +796,7 @@ void ModifyKokkos::min_popstore()
 }
 
 /* ----------------------------------------------------------------------
-   displace extra dof along vector hextra, only for relevant fixes
+   displace extra minimizer dof along vector hextra, only for relevant fixes
 ------------------------------------------------------------------------- */
 
 void ModifyKokkos::min_step(double alpha, double *hextra)
@@ -755,7 +841,7 @@ double ModifyKokkos::max_alpha(double *hextra)
 }
 
 /* ----------------------------------------------------------------------
-   extract extra dof for minimization, only for relevant fixes
+   extract extra minimizer dof, only for relevant fixes
 ------------------------------------------------------------------------- */
 
 int ModifyKokkos::min_dof()
@@ -775,7 +861,7 @@ int ModifyKokkos::min_dof()
 }
 
 /* ----------------------------------------------------------------------
-   reset reference state of fix, only for relevant fixes
+   reset minimizer reference state of fix, only for relevant fixes
 ------------------------------------------------------------------------- */
 
 int ModifyKokkos::min_reset_ref()
@@ -788,8 +874,8 @@ int ModifyKokkos::min_reset_ref()
     int prev_auto_sync = lmp->kokkos->auto_sync;
     if (!fix[list_min_energy[i]]->kokkosable) lmp->kokkos->auto_sync = 1;
     itmp = fix[list_min_energy[i]]->min_reset_ref();
-    lmp->kokkos->auto_sync = prev_auto_sync;
     if (itmp) itmpall = 1;
+    lmp->kokkos->auto_sync = prev_auto_sync;
     atomKK->modified(fix[list_min_energy[i]]->execution_space,
                      fix[list_min_energy[i]]->datamask_modify);
   }
diff --git a/src/KOKKOS/modify_kokkos.h b/src/KOKKOS/modify_kokkos.h
index 9b75b7c607..25911743b2 100644
--- a/src/KOKKOS/modify_kokkos.h
+++ b/src/KOKKOS/modify_kokkos.h
@@ -26,6 +26,7 @@ class ModifyKokkos : public Modify {
   void setup(int);
   void setup_pre_exchange();
   void setup_pre_neighbor();
+  void setup_post_neighbor();
   void setup_pre_force(int);
   void setup_pre_reverse(int, int);
   void initial_integrate(int);
@@ -33,6 +34,7 @@ class ModifyKokkos : public Modify {
   void pre_decide();
   void pre_exchange();
   void pre_neighbor();
+  void post_neighbor();
   void pre_force(int);
   void pre_reverse(int,int);
   void post_force(int);
@@ -52,6 +54,7 @@ class ModifyKokkos : public Modify {
 
   void min_pre_exchange();
   void min_pre_neighbor();
+  void min_post_neighbor();
   void min_pre_force(int);
   void min_pre_reverse(int,int);
   void min_post_force(int);

From 507c02b9afde1b269afd8212f0dad8489716e32b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 9 Oct 2021 10:20:47 -0400
Subject: [PATCH 010/488] must set define to "see" the lammps_open() library
 function

---
 lib/qmmm/pwqmmm.c | 6 ++++--
 1 file changed, 4 insertions(+), 2 deletions(-)

diff --git a/lib/qmmm/pwqmmm.c b/lib/qmmm/pwqmmm.c
index 99b2aed513..a00000f655 100644
--- a/lib/qmmm/pwqmmm.c
+++ b/lib/qmmm/pwqmmm.c
@@ -26,6 +26,8 @@
 #error "Unsupported QE coupling API. Want API version 1."
 #endif
 
+// we need to pass an MPI communicator to the LAMMPS library interface
+#define  LAMMPS_LIB_MPI
 #include "library.h"
 
 static const char delim[] = " \t\n\r";
@@ -67,8 +69,8 @@ int main(int argc, char **argv)
 #if 1    // AK: temporary hack
     if ( qmmmcfg.nmm != 2 ) {
         if (me == 0) {
-            fprintf( stderr, "\n Error in the number of processors for MM code"
-            "\n for the time being only two processor are allowed\n");
+            fprintf( stderr, "\n Error in the number of processors for the MM code.\n"
+            " Currently only requesting 2 MM processors is allowed.\n");
         }
         MPI_Finalize();
         return -1;

From 5f3bf69e30a1c6c65bfc54f5c3125c0831551564 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 15 Oct 2021 16:59:53 -0400
Subject: [PATCH 011/488] plug memory leaks

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

diff --git a/src/compute_orientorder_atom.cpp b/src/compute_orientorder_atom.cpp
index b77e68062f..09b53679bb 100644
--- a/src/compute_orientorder_atom.cpp
+++ b/src/compute_orientorder_atom.cpp
@@ -198,6 +198,8 @@ void ComputeOrientOrderAtom::init()
     error->all(FLERR,"Compute orientorder/atom cutoff is "
                "longer than pairwise cutoff");
 
+  memory->destroy(qnm_r);
+  memory->destroy(qnm_i);
   memory->create(qnm_r,nqlist,2*qmax+1,"orientorder/atom:qnm_r");
   memory->create(qnm_i,nqlist,2*qmax+1,"orientorder/atom:qnm_i");
 
@@ -669,6 +671,7 @@ void ComputeOrientOrderAtom::init_clebsch_gordan()
         idxcg_count++;
   }
   idxcg_max = idxcg_count;
+  memory->destroy(cglist);
   memory->create(cglist, idxcg_max, "computeorientorderatom:cglist");
 
   idxcg_count = 0;

From 5b65169997c331b17ed3c16e329180d6e7e8d128 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 15 Oct 2021 20:23:31 -0400
Subject: [PATCH 012/488] correct expansion of fix/compute/variable arguments
 to avoid bogus thermo outpu

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

diff --git a/src/utils.cpp b/src/utils.cpp
index b2a1e801f7..384da979e8 100644
--- a/src/utils.cpp
+++ b/src/utils.cpp
@@ -676,7 +676,10 @@ int utils::expand_args(const char *file, int line, int narg, char **arg, int mod
       }
 
       for (int index = nlo; index <= nhi; index++) {
-        earg[newarg] = utils::strdup(fmt::format("{}2_{}[{}]{}", word[0], id, index, tail));
+        if (word[1] == '2')
+          earg[newarg] = utils::strdup(fmt::format("{}2_{}[{}]{}", word[0], id, index, tail));
+        else
+          earg[newarg] = utils::strdup(fmt::format("{}_{}[{}]{}", word[0], id, index, tail));
         newarg++;
       }
     } else {

From a3e6a95ffbd4af9801d9b07eba144b912a383565 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 15 Oct 2021 20:03:39 -0400
Subject: [PATCH 013/488] allow single precision FFT introspection

---
 src/info.cpp   | 11 +++++++++++
 src/info.h     |  1 +
 src/lammps.cpp |  1 +
 3 files changed, 13 insertions(+)

diff --git a/src/info.cpp b/src/info.cpp
index 137bf44b1a..05bfe09d6f 100644
--- a/src/info.cpp
+++ b/src/info.cpp
@@ -299,6 +299,7 @@ void Info::command(int narg, char **arg)
     if (has_png_support()) fputs("-DLAMMPS_PNG\n",out);
     if (has_jpeg_support()) fputs("-DLAMMPS_JPEG\n",out);
     if (has_ffmpeg_support()) fputs("-DLAMMPS_FFMPEG\n",out);
+    if (has_fft_single_support()) fputs("-DFFT_SINGLE\n",out);
     if (has_exceptions()) fputs("-DLAMMPS_EXCEPTIONS\n",out);
 
 #if defined(LAMMPS_BIGBIG)
@@ -895,6 +896,8 @@ bool Info::is_available(const char *category, const char *name)
       return has_jpeg_support();
     } else if (strcmp(name,"ffmpeg") == 0) {
       return has_ffmpeg_support();
+    } else if (strcmp(name,"fft_single") == 0) {
+      return has_fft_single_support();
     } else if (strcmp(name,"exceptions") == 0) {
       return has_exceptions();
     }
@@ -1143,6 +1146,14 @@ bool Info::has_ffmpeg_support() {
 #endif
 }
 
+bool Info::has_fft_single_support() {
+#ifdef FFT_SINGLE
+  return true;
+#else
+  return false;
+#endif
+}
+
 bool Info::has_exceptions() {
 #ifdef LAMMPS_EXCEPTIONS
   return true;
diff --git a/src/info.h b/src/info.h
index d000b3c443..76f5d1d5d3 100644
--- a/src/info.h
+++ b/src/info.h
@@ -42,6 +42,7 @@ class Info : public Command {
   static bool has_png_support();
   static bool has_jpeg_support();
   static bool has_ffmpeg_support();
+  static bool has_fft_single_support();
   static bool has_exceptions();
   static bool has_package(const std::string &);
   static bool has_accelerator_feature(const std::string &, const std::string &,
diff --git a/src/lammps.cpp b/src/lammps.cpp
index 89c59bec3d..967b9c862d 100644
--- a/src/lammps.cpp
+++ b/src/lammps.cpp
@@ -1358,6 +1358,7 @@ void LAMMPS::print_config(FILE *fp)
   if (Info::has_png_support()) fputs("-DLAMMPS_PNG\n",fp);
   if (Info::has_jpeg_support()) fputs("-DLAMMPS_JPEG\n",fp);
   if (Info::has_ffmpeg_support()) fputs("-DLAMMPS_FFMPEG\n",fp);
+  if (Info::has_fft_single_support()) fputs("-DFFT_SINGLE\n",fp);
   if (Info::has_exceptions()) fputs("-DLAMMPS_EXCEPTIONS\n",fp);
 #if defined(LAMMPS_BIGBIG)
   fputs("-DLAMMPS_BIGBIG\n",fp);

From 52cd99918f0d28e961cc92120338fe3f7c9fe266 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 15 Oct 2021 20:04:16 -0400
Subject: [PATCH 014/488] pppm kspace styles also require -DFFT_SINGLE when
 using GPUs in single precision

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

diff --git a/unittest/force-styles/test_pair_style.cpp b/unittest/force-styles/test_pair_style.cpp
index 2eda7bea9f..72b6f511ad 100644
--- a/unittest/force-styles/test_pair_style.cpp
+++ b/unittest/force-styles/test_pair_style.cpp
@@ -858,6 +858,13 @@ TEST(PairStyle, gpu)
     if (!Info::has_gpu_device()) GTEST_SKIP();
     if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
 
+    // when testing PPPM styles with GPUs and GPU support is compiled with single precision
+    // we also must have single precision FFTs; otherwise skip since the test would abort
+    if (utils::strmatch(test_config.basename, ".*pppm.*") &&
+        (Info::has_accelerator_feature("GPU", "precision", "single")) &&
+        (!Info::has_fft_single_support()))
+        GTEST_SKIP();
+
     const char *args_neigh[]   = {"PairStyle", "-log",    "none", "-echo",
                                 "screen",    "-nocite", "-sf",  "gpu"};
     const char *args_noneigh[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite", "-sf",

From fdbb7d0da4ad2ff2e501426058f12ca700e6d7f3 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 13 Oct 2021 21:15:16 -0400
Subject: [PATCH 015/488] Report only compatible GPU, i.e. no GPU if
 mixed/double precision is requested by the hardware does not support it

---
 lib/gpu/lal_device.cpp | 12 ++++++++++--
 src/info.cpp           |  6 ++++--
 src/lammps.cpp         |  2 +-
 3 files changed, 15 insertions(+), 5 deletions(-)

diff --git a/lib/gpu/lal_device.cpp b/lib/gpu/lal_device.cpp
index 59eac78483..47e6d6e500 100644
--- a/lib/gpu/lal_device.cpp
+++ b/lib/gpu/lal_device.cpp
@@ -1039,10 +1039,18 @@ Device<PRECISION,ACC_PRECISION> global_device;
 
 using namespace LAMMPS_AL;
 
-bool lmp_has_gpu_device()
+// check if a suitable GPU is present.
+// for mixed and double precision GPU library compilation
+// also the GPU needs to support double precision.
+bool lmp_has_compatible_gpu_device()
 {
   UCL_Device gpu;
-  return (gpu.num_platforms() > 0);
+  bool compatible_gpu = gpu.num_platforms() > 0;
+  #if defined(_SINGLE_DOUBLE) || defined(_DOUBLE_DOUBLE)
+  if (!gpu.double_precision(0))
+    compatible_gpu = false;
+  #endif
+  return compatible_gpu;
 }
 
 std::string lmp_gpu_device_info()
diff --git a/src/info.cpp b/src/info.cpp
index 05bfe09d6f..4b3eadcc57 100644
--- a/src/info.cpp
+++ b/src/info.cpp
@@ -1173,12 +1173,14 @@ bool Info::has_package(const std::string &package_name) {
 
 #if defined(LMP_GPU)
 extern bool lmp_gpu_config(const std::string &, const std::string &);
-extern bool lmp_has_gpu_device();
+extern bool lmp_has_compatible_gpu_device();
 extern std::string lmp_gpu_device_info();
 
+// we will only report compatible GPUs, i.e. when a GPU device is
+// available *and* supports the required floating point precision
 bool Info::has_gpu_device()
 {
-  return lmp_has_gpu_device();
+  return lmp_has_compatible_gpu_device();
 }
 
 std::string Info::get_gpu_device_info()
diff --git a/src/lammps.cpp b/src/lammps.cpp
index 967b9c862d..12918cc9c4 100644
--- a/src/lammps.cpp
+++ b/src/lammps.cpp
@@ -1350,7 +1350,7 @@ void LAMMPS::print_config(FILE *fp)
   fmt::print(fp,"Accelerator configuration:\n\n{}\n",
              Info::get_accelerator_info());
 #if defined(LMP_GPU)
-  fmt::print(fp,"GPU present: {}\n\n",Info::has_gpu_device() ? "yes" : "no");
+  fmt::print(fp,"Compatible GPU present: {}\n\n",Info::has_gpu_device() ? "yes" : "no");
 #endif
 
   fputs("Active compile time flags:\n\n",fp);

From db2faf2789de26b677ffe8b20f73a33cf47bdc43 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 17 Oct 2021 09:43:25 -0400
Subject: [PATCH 016/488] fix bugs related to custom per-atom properties in
 dump style custom

---
 src/dump_custom.cpp | 78 +++++++++++++++++----------------------------
 1 file changed, 30 insertions(+), 48 deletions(-)

diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp
index b2acdbfc51..0e47671bb9 100644
--- a/src/dump_custom.cpp
+++ b/src/dump_custom.cpp
@@ -131,7 +131,7 @@ DumpCustom::DumpCustom(LAMMPS *lmp, int narg, char **arg) :
 
   if (ioptional < nfield &&
       strcmp(style,"image") != 0 && strcmp(style,"movie") != 0)
-    error->all(FLERR,"Invalid attribute in dump custom command");
+    error->all(FLERR,"Invalid attribute {} in dump {} command",earg[ioptional],style);
 
   // noptional = # of optional args
   // reset nfield to subtract off optional args
@@ -238,9 +238,8 @@ DumpCustom::~DumpCustom()
 
   for (int i = 0; i < ncustom; i++) delete[] id_custom[i];
   memory->sfree(id_custom);
-  delete [] custom;
-  delete [] custom_flag;
-
+  memory->sfree(custom);
+  memory->sfree(custom_flag);
   memory->destroy(choose);
   memory->destroy(dchoose);
   memory->destroy(clist);
@@ -909,32 +908,27 @@ int DumpCustom::count()
 
       } else if (thresh_array[ithresh] == Q) {
         if (!atom->q_flag)
-          error->all(FLERR,
-                     "Threshold for an atom property that isn't allocated");
+          error->all(FLERR,"Threshold for an atom property that isn't allocated");
         ptr = atom->q;
         nstride = 1;
       } else if (thresh_array[ithresh] == MUX) {
         if (!atom->mu_flag)
-          error->all(FLERR,
-                     "Threshold for an atom property that isn't allocated");
+          error->all(FLERR,"Threshold for an atom property that isn't allocated");
         ptr = &atom->mu[0][0];
         nstride = 4;
       } else if (thresh_array[ithresh] == MUY) {
         if (!atom->mu_flag)
-          error->all(FLERR,
-                     "Threshold for an atom property that isn't allocated");
+          error->all(FLERR,"Threshold for an atom property that isn't allocated");
         ptr = &atom->mu[0][1];
         nstride = 4;
       } else if (thresh_array[ithresh] == MUZ) {
         if (!atom->mu_flag)
-          error->all(FLERR,
-                     "Threshold for an atom property that isn't allocated");
+          error->all(FLERR,"Threshold for an atom property that isn't allocated");
         ptr = &atom->mu[0][2];
         nstride = 4;
       } else if (thresh_array[ithresh] == MU) {
         if (!atom->mu_flag)
-          error->all(FLERR,
-                     "Threshold for an atom property that isn't allocated");
+          error->all(FLERR,"Threshold for an atom property that isn't allocated");
         ptr = &atom->mu[0][3];
         nstride = 4;
 
@@ -1521,7 +1515,7 @@ int DumpCustom::parse_fields(int narg, char **arg)
         field2index[iarg] = add_variable(name);
         break;
 
-      // custom per-atom floating point vector or array
+      // custom per-atom floating point vector or array = d_ID d2_ID
 
       case ArgInfo::DNAME:
         pack_choice[iarg] = &DumpCustom::pack_custom;
@@ -1533,18 +1527,18 @@ int DumpCustom::parse_fields(int narg, char **arg)
           error->all(FLERR,"Could not find custom per-atom property ID: {}", name);
         if (argindex[iarg] == 0) {
           if (!flag || cols)
-            error->all(FLERR,"Property double vector for dump custom does not exist");
+            error->all(FLERR,"Property double vector {} for dump custom does not exist",name);
         } else {
           if (!flag || !cols)
-            error->all(FLERR,"Property double array for dump custom does not exist");
+            error->all(FLERR,"Property double array {} for dump custom does not exist",name);
           if (argindex[iarg] > atom->dcols[n])
-            error->all(FLERR,"Dump custom property array is accessed out-of-range");
+            error->all(FLERR,"Dump custom property array {} is accessed out-of-range",name);
         }
 
         field2index[iarg] = add_custom(name,1);
         break;
 
-      // custom per-atom integer vector or array
+      // custom per-atom integer vector or array = i_ID or i2_ID
 
       case ArgInfo::INAME:
         pack_choice[iarg] = &DumpCustom::pack_custom;
@@ -1556,15 +1550,12 @@ int DumpCustom::parse_fields(int narg, char **arg)
           error->all(FLERR,"Could not find custom per-atom property ID: {}", name);
         if (argindex[iarg] == 0) {
           if (flag || cols)
-            error->all(FLERR,
-                       "Property integer vector for dump custom does not exist");
+            error->all(FLERR,"Property integer vector {} for dump custom does not exist",name);
         } else {
           if (flag || !cols)
-            error->all(FLERR,
-                       "Property integer array for dump custom does not exist");
+            error->all(FLERR,"Property integer array {} for dump custom does not exist",name);
           if (argindex[iarg] > atom->icols[n])
-            error->all(FLERR,
-                       "Dump custom property array is accessed out-of-range");
+            error->all(FLERR,"Dump custom property array {} is accessed out-of-range",name);
         }
 
         field2index[iarg] = add_custom(name,0);
@@ -1574,6 +1565,7 @@ int DumpCustom::parse_fields(int narg, char **arg)
 
       default:
         return iarg;
+        break;
       }
     }
   }
@@ -1667,13 +1659,9 @@ int DumpCustom::add_custom(const char *id, int flag)
     if (strcmp(id,id_custom[icustom]) == 0) break;
   if (icustom < ncustom) return icustom;
 
-  id_custom = (char **)
-    memory->srealloc(id_custom,(ncustom+1)*sizeof(char *),"dump:id_custom");
-
-  delete [] custom;
-  custom = new int[ncustom+1];
-  delete [] custom_flag;
-  custom_flag = new int[ncustom+1];
+  id_custom = (char **) memory->srealloc(id_custom,(ncustom+1)*sizeof(char *),"dump:id_custom");
+  custom = (int *) memory->srealloc(custom,(ncustom+1)*sizeof(int),"dump:custom");
+  custom_flag = (int *) memory->srealloc(custom_flag,(ncustom+1)*sizeof(int),"dump:custom_flag");
 
   id_custom[ncustom] = utils::strdup(id);
   custom_flag[ncustom] = flag;
@@ -1962,21 +1950,18 @@ int DumpCustom::modify_param(int narg, char **arg)
         if (n < 0)
           error->all(FLERR,"Could not find custom per-atom property ID: {}", name);
         if (argindex[nfield+nthresh] == 0) {
-          if (flag || cols)
-            error->all(FLERR,
-                       "Property double vector for dump custom does not exist");
+          if (!flag || cols)
+            error->all(FLERR,"Property double vector for dump custom does not exist");
           thresh_array[nthresh] = DVEC;
         } else {
-          if (flag || !cols)
-            error->all(FLERR,
-                       "Property double array for dump custom does not exist");
+          if (!flag || !cols)
+            error->all(FLERR,"Property double array for dump custom does not exist");
           if (argindex[nfield+nthresh] > atom->dcols[n])
-            error->all(FLERR,
-                       "Dump custom property array is accessed out-of-range");
+            error->all(FLERR,"Dump custom property array is accessed out-of-range");
           thresh_array[nthresh] = DARRAY;
         }
 
-        field2index[nfield+nthresh] = add_custom(name,0);
+        field2index[nfield+nthresh] = add_custom(name,thresh_array[nthresh]);
         break;
 
       // custom per atom integer vector or array
@@ -1988,20 +1973,17 @@ int DumpCustom::modify_param(int narg, char **arg)
           error->all(FLERR,"Could not find custom per-atom property ID: {}", name);
         if (argindex[nfield+nthresh] == 0) {
           if (flag || cols)
-            error->all(FLERR,
-                       "Property integer vector for dump custom does not exist");
+            error->all(FLERR,"Property integer vector for dump custom does not exist");
           thresh_array[nthresh] = IVEC;
         } else {
           if (flag || !cols)
-            error->all(FLERR,
-                       "Property integer array for dump custom does not exist");
+            error->all(FLERR,"Property integer array for dump custom does not exist");
           if (argindex[nfield+nthresh] > atom->icols[n])
-            error->all(FLERR,
-                       "Dump custom property array is accessed out-of-range");
+            error->all(FLERR,"Dump custom property array is accessed out-of-range");
           thresh_array[nthresh] = IARRAY;
         }
 
-        field2index[nfield+nthresh] = add_custom(name,0);
+        field2index[nfield+nthresh] = add_custom(name,thresh_array[nthresh]);
         break;
 
       // no match

From a42533492885dc2b1a446dc12ffaa8a960e5f0e1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 17 Oct 2021 10:58:33 -0400
Subject: [PATCH 017/488] port dump vtk to correctly support custom per-atom
 arrays and fix some bugs

---
 src/VTK/dump_vtk.cpp | 610 +++++++++++++++++++++++++------------------
 1 file changed, 360 insertions(+), 250 deletions(-)

diff --git a/src/VTK/dump_vtk.cpp b/src/VTK/dump_vtk.cpp
index f323ce820f..3798cbec32 100644
--- a/src/VTK/dump_vtk.cpp
+++ b/src/VTK/dump_vtk.cpp
@@ -31,6 +31,7 @@
 #include "domain.h"
 #include "error.h"
 #include "fix.h"
+#include "fix_store.h"
 #include "force.h"
 #include "group.h"
 #include "input.h"
@@ -87,9 +88,9 @@ enum{X,Y,Z, // required for vtk, must come first
      Q,MUX,MUY,MUZ,MU,RADIUS,DIAMETER,
      OMEGAX,OMEGAY,OMEGAZ,ANGMOMX,ANGMOMY,ANGMOMZ,
      TQX,TQY,TQZ,
-     VARIABLE,COMPUTE,FIX,INAME,DNAME,
+     COMPUTE,FIX,VARIABLE,IVEC,DVEC,IARRAY,DARRAY,
      ATTRIBUTES}; // must come last
-enum{LT,LE,GT,GE,EQ,NEQ};
+enum{LT,LE,GT,GE,EQ,NEQ,XOR};
 enum{VTK,VTP,VTU,PVTP,PVTU}; // file formats
 
 #define ONEFIELD 32
@@ -119,11 +120,10 @@ DumpVTK::DumpVTK(LAMMPS *lmp, int narg, char **arg) :
   // ioptional = start of additional optional args
   // only dump image and dump movie styles process optional args
 
-  ioptional = parse_fields(narg,arg);
+  ioptional = parse_fields(nargnew,earg);
 
-  if (ioptional < narg &&
-      strcmp(style,"image") != 0 && strcmp(style,"movie") != 0)
-    error->all(FLERR,"Invalid attribute in dump vtk command");
+  if (ioptional < nargnew)
+    error->all(FLERR,"Invalid attribute {} in dump vtk command", earg[ioptional]);
   size_one = pack_choice.size();
   current_pack_choice_key = -1;
 
@@ -210,38 +210,40 @@ void DumpVTK::init_style()
   else
     write_choice = &DumpVTK::write_vtk;
 
-  // find current ptr for each compute,fix,variable
+  // find current ptr for each compute,fix,variable and custom atom property
   // check that fix frequency is acceptable
 
-  int icompute;
   for (int i = 0; i < ncompute; i++) {
-    icompute = modify->find_compute(id_compute[i]);
+    int icompute = modify->find_compute(id_compute[i]);
     if (icompute < 0) error->all(FLERR,"Could not find dump vtk compute ID");
     compute[i] = modify->compute[icompute];
   }
 
-  int ifix;
   for (int i = 0; i < nfix; i++) {
-    ifix = modify->find_fix(id_fix[i]);
+    int ifix = modify->find_fix(id_fix[i]);
     if (ifix < 0) error->all(FLERR,"Could not find dump vtk fix ID");
     fix[i] = modify->fix[ifix];
     if (nevery % modify->fix[ifix]->peratom_freq)
       error->all(FLERR,"Dump vtk and fix not computed at compatible times");
   }
 
-  int ivariable;
   for (int i = 0; i < nvariable; i++) {
-    ivariable = input->variable->find(id_variable[i]);
+    int ivariable = input->variable->find(id_variable[i]);
     if (ivariable < 0)
       error->all(FLERR,"Could not find dump vtk variable name");
     variable[i] = ivariable;
   }
 
-  int icustom;
+  int icustom,flag,cols;
   for (int i = 0; i < ncustom; i++) {
-    icustom = atom->find_custom(id_custom[i],flag_custom[i]);
+    icustom = atom->find_custom(id_custom[i],flag,cols);
     if (icustom < 0)
       error->all(FLERR,"Could not find custom per-atom property ID");
+    custom[i] = icustom;
+    if (!flag && !cols) custom_flag[i] = IVEC;
+    else if (flag && !cols) custom_flag[i] = DVEC;
+    else if (!flag && cols) custom_flag[i] = IARRAY;
+    else if (flag && cols) custom_flag[i] = DARRAY;
   }
 
   // set index and check validity of region
@@ -275,7 +277,7 @@ int DumpVTK::count()
 
   // grow choose and variable vbuf arrays if needed
 
-  int nlocal = atom->nlocal;
+  const int nlocal = atom->nlocal;
   if (atom->nmax > maxlocal) {
     maxlocal = atom->nmax;
 
@@ -345,10 +347,10 @@ int DumpVTK::count()
   // un-choose if any threshold criterion isn't met
 
   if (nthresh) {
-    double *ptr;
+    double *ptr,*ptrhold;
+    double *values;
     double value;
-    int nstride;
-    int nlocal = atom->nlocal;
+    int nstride,lastflag;
 
     for (int ithresh = 0; ithresh < nthresh; ithresh++) {
 
@@ -635,26 +637,22 @@ int DumpVTK::count()
         nstride = 1;
       } else if (thresh_array[ithresh] == MUX) {
         if (!atom->mu_flag)
-          error->all(FLERR,
-                     "Threshold for an atom property that isn't allocated");
+          error->all(FLERR,"Threshold for an atom property that isn't allocated");
         ptr = &atom->mu[0][0];
         nstride = 4;
       } else if (thresh_array[ithresh] == MUY) {
         if (!atom->mu_flag)
-          error->all(FLERR,
-                     "Threshold for an atom property that isn't allocated");
+          error->all(FLERR,"Threshold for an atom property that isn't allocated");
         ptr = &atom->mu[0][1];
         nstride = 4;
       } else if (thresh_array[ithresh] == MUZ) {
         if (!atom->mu_flag)
-          error->all(FLERR,
-                     "Threshold for an atom property that isn't allocated");
+          error->all(FLERR,"Threshold for an atom property that isn't allocated");
         ptr = &atom->mu[0][2];
         nstride = 4;
       } else if (thresh_array[ithresh] == MU) {
         if (!atom->mu_flag)
-          error->all(FLERR,
-                     "Threshold for an atom property that isn't allocated");
+          error->all(FLERR,"Threshold for an atom property that isn't allocated");
         ptr = &atom->mu[0][3];
         nstride = 4;
 
@@ -753,9 +751,8 @@ int DumpVTK::count()
         nstride = 1;
 
       } else if (thresh_array[ithresh] == IVEC) {
-        int iwhich,flag,cols
         i = ATTRIBUTES + nfield + ithresh;
-        iwhich = atom->find_custom(id_custom[field2index[i]],flag,cols);
+        int iwhich = custom[field2index[i]];
         int *ivector = atom->ivector[iwhich];
         for (i = 0; i < nlocal; i++)
           dchoose[i] = ivector[i];
@@ -763,16 +760,14 @@ int DumpVTK::count()
         nstride = 1;
 
       } else if (thresh_array[ithresh] == DVEC) {
-        int iwhich,flag,cols;
         i = ATTRIBUTES + nfield + ithresh;
-        iwhich = atom->find_custom(id_custom[field2index[i]],flag,cols);
+        int iwhich = custom[field2index[i]];
         ptr = atom->dvector[iwhich];
         nstride = 1;
 
       } else if (thresh_array[ithresh] == IARRAY) {
-        int iwhich,flag,cols;
         i = ATTRIBUTES + nfield + ithresh;
-        iwhich = atom->find_custom(id_custom[field2index[i]],flag,cols);
+        int iwhich = custom[field2index[i]];
         int **iarray = atom->iarray[iwhich];
         int icol = argindex[i] - 1;
         for (i = 0; i < nlocal; i++)
@@ -781,43 +776,99 @@ int DumpVTK::count()
         nstride = 1;
 
       } else if (thresh_array[ithresh] == DARRAY) {
-        int iwhich,flag,cols;
         i = ATTRIBUTES + nfield + ithresh;
-        iwhich = atom->find_custom(id_custom[field2index[i]],flag,cols)
+        int iwhich = custom[field2index[i]];
         double **darray = atom->darray[iwhich];
         ptr = &darray[0][argindex[i]-1];
         nstride = atom->dcols[iwhich];
       }
 
       // unselect atoms that don't meet threshold criterion
+      // compare to single value or values stored in threshfix
+      // copy ptr attribute into thresh_fix if this is first comparison
 
-      value = thresh_value[ithresh];
+      if (thresh_last[ithresh] < 0) {
+        lastflag = 0;
+        value = thresh_value[ithresh];
+      } else {
+        lastflag = 1;
+        int ilast = thresh_last[ithresh];
+        values = thresh_fix[ilast]->vstore;
+        ptrhold = ptr;
+        if (thresh_first[ilast]) {
+          thresh_first[ilast] = 0;
+          for (i = 0; i < nlocal; i++, ptr += nstride) values[i] = *ptr;
+          ptr = ptrhold;
+        }
+      }
 
-      switch (thresh_op[ithresh]) {
-      case LT:
-        for (i = 0; i < nlocal; i++, ptr += nstride)
-          if (choose[i] && *ptr >= value) choose[i] = 0;
-        break;
-      case LE:
-        for (i = 0; i < nlocal; i++, ptr += nstride)
-          if (choose[i] && *ptr > value) choose[i] = 0;
-        break;
-      case GT:
-        for (i = 0; i < nlocal; i++, ptr += nstride)
-          if (choose[i] && *ptr <= value) choose[i] = 0;
-        break;
-      case GE:
-        for (i = 0; i < nlocal; i++, ptr += nstride)
-          if (choose[i] && *ptr < value) choose[i] = 0;
-        break;
-      case EQ:
-        for (i = 0; i < nlocal; i++, ptr += nstride)
-          if (choose[i] && *ptr != value) choose[i] = 0;
-        break;
-      case NEQ:
-        for (i = 0; i < nlocal; i++, ptr += nstride)
-          if (choose[i] && *ptr == value) choose[i] = 0;
-        break;
+      if (thresh_op[ithresh] == LT) {
+        if (lastflag) {
+          for (i = 0; i < nlocal; i++, ptr += nstride)
+            if (choose[i] && *ptr >= values[i]) choose[i] = 0;
+        } else {
+          for (i = 0; i < nlocal; i++, ptr += nstride)
+            if (choose[i] && *ptr >= value) choose[i] = 0;
+        }
+      } else if (thresh_op[ithresh] == LE) {
+        if (lastflag) {
+          for (i = 0; i < nlocal; i++, ptr += nstride)
+            if (choose[i] && *ptr > values[i]) choose[i] = 0;
+        } else {
+          for (i = 0; i < nlocal; i++, ptr += nstride)
+            if (choose[i] && *ptr > value) choose[i] = 0;
+        }
+      } else if (thresh_op[ithresh] == GT) {
+        if (lastflag) {
+          for (i = 0; i < nlocal; i++, ptr += nstride)
+            if (choose[i] && *ptr <= values[i]) choose[i] = 0;
+        } else {
+          for (i = 0; i < nlocal; i++, ptr += nstride)
+            if (choose[i] && *ptr <= value) choose[i] = 0;
+        }
+      } else if (thresh_op[ithresh] == GE) {
+        if (lastflag) {
+          for (i = 0; i < nlocal; i++, ptr += nstride)
+            if (choose[i] && *ptr < values[i]) choose[i] = 0;
+        } else {
+          for (i = 0; i < nlocal; i++, ptr += nstride)
+            if (choose[i] && *ptr < value) choose[i] = 0;
+        }
+      } else if (thresh_op[ithresh] == EQ) {
+        if (lastflag) {
+          for (i = 0; i < nlocal; i++, ptr += nstride)
+            if (choose[i] && *ptr != values[i]) choose[i] = 0;
+        } else {
+          for (i = 0; i < nlocal; i++, ptr += nstride)
+            if (choose[i] && *ptr != value) choose[i] = 0;
+        }
+      } else if (thresh_op[ithresh] == NEQ) {
+        if (lastflag) {
+          for (i = 0; i < nlocal; i++, ptr += nstride)
+            if (choose[i] && *ptr == values[i]) choose[i] = 0;
+        } else {
+          for (i = 0; i < nlocal; i++, ptr += nstride)
+            if (choose[i] && *ptr == value) choose[i] = 0;
+        }
+      } else if (thresh_op[ithresh] == XOR) {
+        if (lastflag) {
+          for (i = 0; i < nlocal; i++, ptr += nstride)
+            if ((choose[i] && *ptr == 0.0 && values[i] == 0.0) ||
+                (*ptr != 0.0 && values[i] != 0.0))
+              choose[i] = 0;
+        } else {
+          for (i = 0; i < nlocal; i++, ptr += nstride)
+            if ((choose[i] && *ptr == 0.0 && value == 0.0) ||
+                (*ptr != 0.0 && value != 0.0))
+              choose[i] = 0;
+        }
+      }
+
+      // update values stored in threshfix
+
+      if (lastflag) {
+        ptr = ptrhold;
+        for (i = 0; i < nlocal; i++, ptr += nstride) values[i] = *ptr;
       }
     }
   }
@@ -1754,15 +1805,16 @@ int DumpVTK::parse_fields(int narg, char **arg)
 
     } else {
 
-      int n,tmp;
+      int n,flag,cols;
       ArgInfo argi(arg[iarg],ArgInfo::COMPUTE|ArgInfo::FIX|ArgInfo::VARIABLE
-                   |ArgInfo::DVEC|ArgInfo::IVEC);
+                   |ArgInfo::DNAME|ArgInfo::INAME);
       argindex[ATTRIBUTES+i] = argi.get_index1();
+      auto aname = argi.get_name();
 
       switch (argi.get_type()) {
 
       case ArgInfo::UNKNOWN:
-        error->all(FLERR,"Invalid attribute in dump vtk command");
+        error->all(FLERR,"Invalid attribute in dump vtk command: {}",arg[iarg]);
         break;
 
       // compute value = c_ID
@@ -1772,21 +1824,19 @@ int DumpVTK::parse_fields(int narg, char **arg)
         pack_choice[ATTRIBUTES+i] = &DumpVTK::pack_compute;
         vtype[ATTRIBUTES+i] = Dump::DOUBLE;
 
-        n = modify->find_compute(argi.get_name());
-        if (n < 0) error->all(FLERR,"Could not find dump vtk compute ID");
+        n = modify->find_compute(aname);
+        if (n < 0) error->all(FLERR,"Could not find dump vtk compute ID: {}",aname);
         if (modify->compute[n]->peratom_flag == 0)
-          error->all(FLERR,"Dump vtk compute does not compute per-atom info");
+          error->all(FLERR,"Dump vtk compute {} does not compute per-atom info",aname);
         if (argi.get_dim() == 0 && modify->compute[n]->size_peratom_cols > 0)
-          error->all(FLERR,
-                     "Dump vtk compute does not calculate per-atom vector");
+          error->all(FLERR,"Dump vtk compute {} does not calculate per-atom vector",aname);
         if (argi.get_dim() > 0 && modify->compute[n]->size_peratom_cols == 0)
-          error->all(FLERR,
-                     "Dump vtk compute does not calculate per-atom array");
+          error->all(FLERR,"Dump vtk compute {} does not calculate per-atom array",aname);
         if (argi.get_dim() > 0 &&
             argi.get_index1() > modify->compute[n]->size_peratom_cols)
-          error->all(FLERR,"Dump vtk compute vector is accessed out-of-range");
+          error->all(FLERR,"Dump vtk compute {} vector is accessed out-of-range",aname);
 
-        field2index[ATTRIBUTES+i] = add_compute(argi.get_name());
+        field2index[ATTRIBUTES+i] = add_compute(aname);
         name[ATTRIBUTES+i] = arg[iarg];
         break;
 
@@ -1797,19 +1847,19 @@ int DumpVTK::parse_fields(int narg, char **arg)
         pack_choice[ATTRIBUTES+i] = &DumpVTK::pack_fix;
         vtype[ATTRIBUTES+i] = Dump::DOUBLE;
 
-        n = modify->find_fix(argi.get_name());
-        if (n < 0) error->all(FLERR,"Could not find dump vtk fix ID");
+        n = modify->find_fix(aname);
+        if (n < 0) error->all(FLERR,"Could not find dump vtk fix ID: {}",aname);
         if (modify->fix[n]->peratom_flag == 0)
-          error->all(FLERR,"Dump vtk fix does not compute per-atom info");
+          error->all(FLERR,"Dump vtk fix {} does not compute per-atom info",aname);
         if (argi.get_dim() == 0 && modify->fix[n]->size_peratom_cols > 0)
-          error->all(FLERR,"Dump vtk fix does not compute per-atom vector");
+          error->all(FLERR,"Dump vtk fix {} does not compute per-atom vector",aname);
         if (argi.get_dim() > 0 && modify->fix[n]->size_peratom_cols == 0)
-          error->all(FLERR,"Dump vtk fix does not compute per-atom array");
+          error->all(FLERR,"Dump vtk fix {} does not compute per-atom array",aname);
         if (argi.get_dim() > 0 &&
             argi.get_index1() > modify->fix[n]->size_peratom_cols)
-          error->all(FLERR,"Dump vtk fix vector is accessed out-of-range");
+          error->all(FLERR,"Dump vtk fix {} vector is accessed out-of-range",aname);
 
-        field2index[ATTRIBUTES+i] = add_fix(argi.get_name());
+        field2index[ATTRIBUTES+i] = add_fix(aname);
         name[ATTRIBUTES+i] = arg[iarg];
         break;
 
@@ -1819,61 +1869,62 @@ int DumpVTK::parse_fields(int narg, char **arg)
         pack_choice[ATTRIBUTES+i] = &DumpVTK::pack_variable;
         vtype[ATTRIBUTES+i] = Dump::DOUBLE;
 
-        n = input->variable->find(argi.get_name());
-        if (n < 0) error->all(FLERR,"Could not find dump vtk variable name");
+        n = input->variable->find(aname);
+        if (n < 0) error->all(FLERR,"Could not find dump vtk variable name {}",aname);
         if (input->variable->atomstyle(n) == 0)
-          error->all(FLERR,"Dump vtk variable is not atom-style variable");
+          error->all(FLERR,"Dump vtk variable {} is not atom-style variable",aname);
 
-        field2index[ATTRIBUTES+i] = add_variable(argi.get_name());
+        field2index[ATTRIBUTES+i] = add_variable(aname);
         name[ATTRIBUTES+i] = arg[iarg];
         break;
 
-      // custom per-atom integer vector = i_ID
-
-      case ArgInfo::INAME:
-        pack_choice[ATTRIBUTES+i] = &DumpVTK::pack_custom;
-        vtype[ATTRIBUTES+i] = Dump::INT;
-
-        tmp = -1;
-        n = atom->find_custom(argi.get_name(),tmp);
-        if (n < 0)
-          error->all(FLERR,"Could not find custom per-atom property ID");
-
-        if (tmp != 0)
-          error->all(FLERR,"Custom per-atom property ID is not integer");
-
-        field2index[ATTRIBUTES+i] = add_custom(argi.get_name(),0);
-        name[ATTRIBUTES+i] = arg[iarg];
-        break;
-
-      // custom per-atom floating point vector = d_ID
+      // custom per-atom floating point vector or array = d_ID d2_ID
 
       case ArgInfo::DNAME:
         pack_choice[ATTRIBUTES+i] = &DumpVTK::pack_custom;
         vtype[ATTRIBUTES+i] = Dump::DOUBLE;
 
-        tmp = -1;
-        n = atom->find_custom(argi.get_name(),tmp);
+        n = atom->find_custom(aname,flag,cols);
+
         if (n < 0)
-          error->all(FLERR,"Could not find custom per-atom property ID");
-
-        if (tmp != 1)
-          error->all(FLERR,"Custom per-atom property ID is not floating point");
-
-        field2index[ATTRIBUTES+i] = add_custom(argi.get_name(),1);
+          error->all(FLERR,"Could not find custom per-atom property ID: {}", aname);
+        if (argindex[ATTRIBUTES+i] == 0) {
+          if (!flag || cols)
+            error->all(FLERR,"Property double vector {} for dump vtk does not exist",aname);
+        } else {
+          if (!flag || !cols)
+            error->all(FLERR,"Property double array {} for dump vtk does not exist",aname);
+          if (argindex[ATTRIBUTES+i] > atom->dcols[n])
+            error->all(FLERR,"Dump vtk property array {} is accessed out-of-range",aname);
+        }
+        field2index[ATTRIBUTES+i] = add_custom(aname,1);
         name[ATTRIBUTES+i] = arg[iarg];
         break;
 
-      // NEWSTYLE
-      // custom per-atom integer array = i2_ID
+      // custom per-atom integer vector or array = i_ID or i2_ID
 
-      case ArgInfo::IARRAY:
-        return iarg;
+      case ArgInfo::INAME:
+        pack_choice[ATTRIBUTES+i] = &DumpVTK::pack_custom;
+        vtype[ATTRIBUTES+i] = Dump::INT;
 
-      // custom per-atom floating point array = d2_ID
+        n = atom->find_custom(aname,flag,cols);
 
-      case ArgInfo::DARRAY:
-        return iarg;
+        if (n < 0)
+          error->all(FLERR,"Could not find custom per-atom property ID: {}", aname);
+        if (argindex[ATTRIBUTES+i] == 0) {
+          if (flag || cols)
+            error->all(FLERR,"Property integer vector {} for dump vtk does not exist",aname);
+        } else {
+          if (flag || !cols)
+            error->all(FLERR,"Property integer array {} for dump vtk does not exist",aname);
+          if (argindex[ATTRIBUTES+i] > atom->icols[n])
+            error->all(FLERR,"Dump vtk property array {} is accessed out-of-range",aname);
+        }
+        field2index[ATTRIBUTES+i] = add_custom(aname,0);
+        name[ATTRIBUTES+i] = arg[iarg];
+        break;
+
+      // no match
 
       default:
         return iarg;
@@ -1948,12 +1999,10 @@ int DumpVTK::add_compute(const char *id)
 
   id_compute = (char **)
     memory->srealloc(id_compute,(ncompute+1)*sizeof(char *),"dump:id_compute");
-  delete [] compute;
+  delete[] compute;
   compute = new Compute*[ncompute+1];
 
-  int n = strlen(id) + 1;
-  id_compute[ncompute] = new char[n];
-  strcpy(id_compute[ncompute],id);
+  id_compute[ncompute] = utils::strdup(id);
   ncompute++;
   return ncompute-1;
 }
@@ -1973,12 +2022,10 @@ int DumpVTK::add_fix(const char *id)
 
   id_fix = (char **)
     memory->srealloc(id_fix,(nfix+1)*sizeof(char *),"dump:id_fix");
-  delete [] fix;
+  delete[] fix;
   fix = new Fix*[nfix+1];
 
-  int n = strlen(id) + 1;
-  id_fix[nfix] = new char[n];
-  strcpy(id_fix[nfix],id);
+  id_fix[nfix] = utils::strdup(id);
   nfix++;
   return nfix-1;
 }
@@ -1999,22 +2046,20 @@ int DumpVTK::add_variable(const char *id)
   id_variable = (char **)
     memory->srealloc(id_variable,(nvariable+1)*sizeof(char *),
                      "dump:id_variable");
-  delete [] variable;
+  delete[] variable;
   variable = new int[nvariable+1];
-  delete [] vbuf;
+  delete[] vbuf;
   vbuf = new double*[nvariable+1];
   for (int i = 0; i <= nvariable; i++) vbuf[i] = nullptr;
 
-  int n = strlen(id) + 1;
-  id_variable[nvariable] = new char[n];
-  strcpy(id_variable[nvariable],id);
+  id_variable[nvariable] = utils::strdup(id);
   nvariable++;
   return nvariable-1;
 }
 
 /* ----------------------------------------------------------------------
    add custom atom property to list used by dump
-   return index of where this property is in list
+   return index of where this property is in Atom class custom lists
    if already in list, do not add, just return index, else add to list
 ------------------------------------------------------------------------- */
 
@@ -2022,21 +2067,17 @@ int DumpVTK::add_custom(const char *id, int flag)
 {
   int icustom;
   for (icustom = 0; icustom < ncustom; icustom++)
-    if ((strcmp(id,id_custom[icustom]) == 0)
-        && (flag == flag_custom[icustom])) break;
+    if (strcmp(id,id_custom[icustom]) == 0) break;
   if (icustom < ncustom) return icustom;
 
-  id_custom = (char **)
-    memory->srealloc(id_custom,(ncustom+1)*sizeof(char *),"dump:id_custom");
-  flag_custom = (int *)
-    memory->srealloc(flag_custom,(ncustom+1)*sizeof(int),"dump:flag_custom");
-
-  int n = strlen(id) + 1;
-  id_custom[ncustom] = new char[n];
-  strcpy(id_custom[ncustom],id);
-  flag_custom[ncustom] = flag;
+  id_custom = (char **) memory->srealloc(id_custom,(ncustom+1)*sizeof(char *),"dump:id_custom");
+  custom = (int *) memory->srealloc(custom,(ncustom+1)*sizeof(int),"dump:custom");
+  custom_flag = (int *) memory->srealloc(custom_flag,(ncustom+1)*sizeof(int),"dump:custom_flag");
 
+  id_custom[ncustom] = utils::strdup(id);
+  custom_flag[ncustom] = flag;
   ncustom++;
+
   return ncustom-1;
 }
 
@@ -2050,21 +2091,17 @@ int DumpVTK::modify_param(int narg, char **arg)
     else {
       iregion = domain->find_region(arg[1]);
       if (iregion == -1)
-        error->all(FLERR,"Dump_modify region ID does not exist");
-      delete [] idregion;
-      int n = strlen(arg[1]) + 1;
-      idregion = new char[n];
-      strcpy(idregion,arg[1]);
+        error->all(FLERR,"Dump_modify region ID {} does not exist",arg[1]);
+      delete[] idregion;
+      idregion = utils::strdup(arg[1]);
     }
     return 2;
   }
 
   if (strcmp(arg[0],"label") == 0) {
      if (narg < 2) error->all(FLERR,"Illegal dump_modify command [label]");
-     delete [] label;
-     int n = strlen(arg[1]) + 1;
-     label = new char[n];
-     strcpy(label,arg[1]);
+     delete[] label;
+     label = utils::strdup(arg[1]);
      return 2;
    }
 
@@ -2078,23 +2115,29 @@ int DumpVTK::modify_param(int narg, char **arg)
 
   if (strcmp(arg[0],"element") == 0) {
     if (narg < ntypes+1)
-      error->all(FLERR,"Dump modify: number of element names do not match atom types");
-
-    if (typenames) {
-      for (int i = 1; i <= ntypes; i++) delete [] typenames[i];
-      delete [] typenames;
-      typenames = nullptr;
-    }
+      error->all(FLERR,"Number of dump_modify element names does not match number of atom types");
 
+    for (int i = 1; i <= ntypes; i++) delete[] typenames[i];
+    delete[] typenames;
     typenames = new char*[ntypes+1];
     for (int itype = 1; itype <= ntypes; itype++) {
-      int n = strlen(arg[itype]) + 1;
-      typenames[itype] = new char[n];
-      strcpy(typenames[itype],arg[itype]);
+      typenames[itype] = utils::strdup(arg[itype]);
     }
     return ntypes+1;
   }
 
+  if (strcmp(arg[0],"refresh") == 0) {
+    if (narg < 2) error->all(FLERR,"Illegal dump_modify command");
+    ArgInfo argi(arg[1],ArgInfo::COMPUTE);
+    if ((argi.get_type() != ArgInfo::COMPUTE) || (argi.get_dim() != 0))
+      error->all(FLERR,"Illegal dump_modify command");
+    if (refreshflag) error->all(FLERR,"Dump_modify can only have one refresh");
+
+    refreshflag = 1;
+    refresh = argi.copy_name();
+    return 2;
+  }
+
   if (strcmp(arg[0],"thresh") == 0) {
     if (narg < 2) error->all(FLERR,"Illegal dump_modify command");
     if (strcmp(arg[1],"none") == 0) {
@@ -2105,8 +2148,16 @@ int DumpVTK::modify_param(int narg, char **arg)
         thresh_array = nullptr;
         thresh_op = nullptr;
         thresh_value = nullptr;
+        thresh_last = nullptr;
+        for (int i = 0; i < nthreshlast; i++) {
+          modify->delete_fix(thresh_fixID[i]);
+          delete[] thresh_fixID[i];
+        }
+        thresh_fix = nullptr;
+        thresh_fixID = nullptr;
+        thresh_first = nullptr;
       }
-      nthresh = 0;
+      nthresh = nthreshlast = 0;
       return 2;
     }
 
@@ -2117,6 +2168,7 @@ int DumpVTK::modify_param(int narg, char **arg)
     memory->grow(thresh_array,nthresh+1,"dump:thresh_array");
     memory->grow(thresh_op,(nthresh+1),"dump:thresh_op");
     memory->grow(thresh_value,(nthresh+1),"dump:thresh_value");
+    memory->grow(thresh_last,(nthresh+1),"dump:thresh_last");
 
     // set attribute type of threshold
     // customize by adding to if statement
@@ -2199,98 +2251,125 @@ int DumpVTK::modify_param(int narg, char **arg)
     else if (strcmp(arg[1],"tqy") == 0) thresh_array[nthresh] = TQY;
     else if (strcmp(arg[1],"tqz") == 0) thresh_array[nthresh] = TQZ;
 
-    // compute value = c_ID
-    // if no trailing [], then arg is set to 0, else arg is between []
+    // compute or fix or variable or custom vector/array
 
-    else if (strncmp(arg[1],"c_",2) == 0) {
-      thresh_array[nthresh] = COMPUTE;
-      int n = strlen(arg[1]);
-      char *suffix = new char[n];
-      strcpy(suffix,&arg[1][2]);
+    else {
+      int n,flag,cols;
+      ArgInfo argi(arg[1],ArgInfo::COMPUTE|ArgInfo::FIX|ArgInfo::VARIABLE
+                   |ArgInfo::DNAME|ArgInfo::INAME);
+      argindex[ATTRIBUTES+nfield+nthresh] = argi.get_index1();
+      auto aname = argi.get_name();
 
-      char *ptr = strchr(suffix,'[');
-      if (ptr) {
-        if (suffix[strlen(suffix)-1] != ']')
-          error->all(FLERR,"Invalid attribute in dump modify command");
-        argindex[ATTRIBUTES+nfield+nthresh] = atoi(ptr+1);
-        *ptr = '\0';
-      } else argindex[ATTRIBUTES+nfield+nthresh] = 0;
+      switch (argi.get_type()) {
 
-      n = modify->find_compute(suffix);
-      if (n < 0) error->all(FLERR,"Could not find dump modify compute ID");
+      case ArgInfo::UNKNOWN:
+        error->all(FLERR,"Invalid attribute in dump modify command");
+        break;
 
-      if (modify->compute[n]->peratom_flag == 0)
-        error->all(FLERR,
-                   "Dump modify compute ID does not compute per-atom info");
-      if (argindex[ATTRIBUTES+nfield+nthresh] == 0 &&
-          modify->compute[n]->size_peratom_cols > 0)
-        error->all(FLERR,
-                   "Dump modify compute ID does not compute per-atom vector");
-      if (argindex[ATTRIBUTES+nfield+nthresh] > 0 &&
-          modify->compute[n]->size_peratom_cols == 0)
-        error->all(FLERR,
-                   "Dump modify compute ID does not compute per-atom array");
-      if (argindex[ATTRIBUTES+nfield+nthresh] > 0 &&
-          argindex[ATTRIBUTES+nfield+nthresh] > modify->compute[n]->size_peratom_cols)
-        error->all(FLERR,"Dump modify compute ID vector is not large enough");
+      // compute value = c_ID
+      // if no trailing [], then arg is set to 0, else arg is between []
 
-      field2index[ATTRIBUTES+nfield+nthresh] = add_compute(suffix);
-      delete [] suffix;
+      case ArgInfo::COMPUTE:
+        thresh_array[nthresh] = COMPUTE;
+        n = modify->find_compute(aname);
+        if (n < 0) error->all(FLERR,"Could not find dump modify compute ID: {}",aname);
 
-    // fix value = f_ID
-    // if no trailing [], then arg is set to 0, else arg is between []
+        if (modify->compute[n]->peratom_flag == 0)
+          error->all(FLERR,"Dump modify compute ID {} does not compute per-atom info",aname);
+        if (argi.get_dim() == 0 && modify->compute[n]->size_peratom_cols > 0)
+          error->all(FLERR,"Dump modify compute ID {} does not compute per-atom vector",aname);
+        if (argi.get_index1() > 0 && modify->compute[n]->size_peratom_cols == 0)
+          error->all(FLERR,"Dump modify compute ID {} does not compute per-atom array",aname);
+        if (argi.get_index1() > 0 &&
+            argi.get_index1() > modify->compute[n]->size_peratom_cols)
+          error->all(FLERR,"Dump modify compute ID {} vector is not large enough",aname);
 
-    } else if (strncmp(arg[1],"f_",2) == 0) {
-      thresh_array[nthresh] = FIX;
-      int n = strlen(arg[1]);
-      char *suffix = new char[n];
-      strcpy(suffix,&arg[1][2]);
+        field2index[ATTRIBUTES+nfield+nthresh] = add_compute(aname);
+        break;
 
-      char *ptr = strchr(suffix,'[');
-      if (ptr) {
-        if (suffix[strlen(suffix)-1] != ']')
-          error->all(FLERR,"Invalid attribute in dump modify command");
-        argindex[ATTRIBUTES+nfield+nthresh] = atoi(ptr+1);
-        *ptr = '\0';
-      } else argindex[ATTRIBUTES+nfield+nthresh] = 0;
+      // fix value = f_ID
+      // if no trailing [], then arg is set to 0, else arg is between []
 
-      n = modify->find_fix(suffix);
-      if (n < 0) error->all(FLERR,"Could not find dump modify fix ID");
+      case ArgInfo::FIX:
+        thresh_array[nthresh] = FIX;
+        n = modify->find_fix(aname);
+        if (n < 0) error->all(FLERR,"Could not find dump modify fix ID: {}",aname);
 
-      if (modify->fix[n]->peratom_flag == 0)
-        error->all(FLERR,"Dump modify fix ID does not compute per-atom info");
-      if (argindex[ATTRIBUTES+nfield+nthresh] == 0 &&
-          modify->fix[n]->size_peratom_cols > 0)
-        error->all(FLERR,"Dump modify fix ID does not compute per-atom vector");
-      if (argindex[ATTRIBUTES+nfield+nthresh] > 0 &&
-          modify->fix[n]->size_peratom_cols == 0)
-        error->all(FLERR,"Dump modify fix ID does not compute per-atom array");
-      if (argindex[ATTRIBUTES+nfield+nthresh] > 0 &&
-          argindex[ATTRIBUTES+nfield+nthresh] > modify->fix[n]->size_peratom_cols)
-        error->all(FLERR,"Dump modify fix ID vector is not large enough");
+        if (modify->fix[n]->peratom_flag == 0)
+          error->all(FLERR,"Dump modify fix ID {} does not compute per-atom info",aname);
+        if (argi.get_dim() == 0 && modify->fix[n]->size_peratom_cols > 0)
+          error->all(FLERR,"Dump modify fix ID {} does not compute per-atom vector",aname);
+        if (argi.get_index1() > 0 && modify->fix[n]->size_peratom_cols == 0)
+          error->all(FLERR,"Dump modify fix ID {} does not compute per-atom array",aname);
+        if (argi.get_index1() > 0 && argi.get_index1() > modify->fix[n]->size_peratom_cols)
+          error->all(FLERR,"Dump modify fix ID {} vector is not large enough",aname);
 
-      field2index[ATTRIBUTES+nfield+nthresh] = add_fix(suffix);
-      delete [] suffix;
+        field2index[ATTRIBUTES+nfield+nthresh] = add_fix(aname);
+        break;
 
-    // variable value = v_ID
+      // variable value = v_ID
 
-    } else if (strncmp(arg[1],"v_",2) == 0) {
-      thresh_array[nthresh] = VARIABLE;
-      int n = strlen(arg[1]);
-      char *suffix = new char[n];
-      strcpy(suffix,&arg[1][2]);
+      case ArgInfo::VARIABLE:
+        thresh_array[nthresh] = VARIABLE;
+        n = input->variable->find(aname);
+        if (n < 0) error->all(FLERR,"Could not find dump modify variable name: {}",aname);
+        if (input->variable->atomstyle(n) == 0)
+          error->all(FLERR,"Dump modify variable {} is not atom-style variable",aname);
 
-      argindex[ATTRIBUTES+nfield+nthresh] = 0;
+        field2index[ATTRIBUTES+nfield+nthresh] = add_variable(aname);
+        break;
 
-      n = input->variable->find(suffix);
-      if (n < 0) error->all(FLERR,"Could not find dump modify variable name");
-      if (input->variable->atomstyle(n) == 0)
-        error->all(FLERR,"Dump modify variable is not atom-style variable");
+      // custom per atom floating point vector or array
 
-      field2index[ATTRIBUTES+nfield+nthresh] = add_variable(suffix);
-      delete [] suffix;
+      case ArgInfo::DNAME:
+        n = atom->find_custom(aname,flag,cols);
 
-    } else error->all(FLERR,"Invalid dump_modify threshold operator");
+        if (n < 0)
+          error->all(FLERR,"Could not find custom per-atom property ID: {}", aname);
+        if (argindex[ATTRIBUTES+nfield+nthresh] == 0) {
+          if (!flag || cols)
+            error->all(FLERR,"Property double vector for dump custom does not exist");
+          thresh_array[nthresh] = DVEC;
+        } else {
+          if (!flag || !cols)
+            error->all(FLERR,"Property double array for dump custom does not exist");
+          if (argindex[ATTRIBUTES+nfield+nthresh] > atom->dcols[n])
+            error->all(FLERR,"Dump custom property array is accessed out-of-range");
+          thresh_array[nthresh] = DARRAY;
+        }
+
+        field2index[ATTRIBUTES+nfield+nthresh] = add_custom(aname,thresh_array[nthresh]);
+        break;
+
+      // custom per atom integer vector or array
+
+      case ArgInfo::INAME:
+        n = atom->find_custom(aname,flag,cols);
+
+        if (n < 0)
+          error->all(FLERR,"Could not find custom per-atom property ID: {}", aname);
+        if (argindex[ATTRIBUTES+nfield+nthresh] == 0) {
+          if (flag || cols)
+            error->all(FLERR,"Property integer vector for dump custom does not exist");
+          thresh_array[nthresh] = IVEC;
+        } else {
+          if (flag || !cols)
+            error->all(FLERR,"Property integer array for dump custom does not exist");
+          if (argindex[ATTRIBUTES+nfield+nthresh] > atom->icols[n])
+            error->all(FLERR,"Dump custom property array is accessed out-of-range");
+          thresh_array[nthresh] = IARRAY;
+        }
+
+        field2index[ATTRIBUTES+nfield+nthresh] = add_custom(aname,thresh_array[nthresh]);
+        break;
+
+      // no match
+
+      default:
+        error->all(FLERR,"Invalid dump_modify thresh attribute: {}",aname);
+        break;
+      }
+    }
 
     // set operation type of threshold
 
@@ -2300,11 +2379,32 @@ int DumpVTK::modify_param(int narg, char **arg)
     else if (strcmp(arg[2],">=") == 0) thresh_op[nthresh] = GE;
     else if (strcmp(arg[2],"==") == 0) thresh_op[nthresh] = EQ;
     else if (strcmp(arg[2],"!=") == 0) thresh_op[nthresh] = NEQ;
-    else error->all(FLERR,"Invalid dump_modify threshold operator");
+    else if (strcmp(arg[2],"|^") == 0) thresh_op[nthresh] = XOR;
+    else error->all(FLERR,"Invalid dump_modify thresh operator");
 
-    // set threshold value
+    // set threshold value as number or special LAST keyword
+    // create FixStore to hold LAST values, should work with restart
+    // id = dump-ID + nthreshlast + DUMP_STORE, fix group = dump group
 
-    thresh_value[nthresh] = utils::numeric(FLERR,arg[3],false,lmp);
+    if (strcmp(arg[3],"LAST") != 0) {
+      thresh_value[nthresh] = utils::numeric(FLERR,arg[3],false,lmp);
+      thresh_last[nthresh] = -1;
+    } else {
+      thresh_fix = (FixStore **)
+        memory->srealloc(thresh_fix,(nthreshlast+1)*sizeof(FixStore *),"dump:thresh_fix");
+      thresh_fixID = (char **)
+        memory->srealloc(thresh_fixID,(nthreshlast+1)*sizeof(char *),"dump:thresh_fixID");
+      memory->grow(thresh_first,(nthreshlast+1),"dump:thresh_first");
+
+      std::string threshid = fmt::format("{}{}_DUMP_STORE",id,nthreshlast);
+      thresh_fixID[nthreshlast] = utils::strdup(threshid);
+      threshid += fmt::format(" {} STORE peratom 1 1", group->names[igroup]);
+      thresh_fix[nthreshlast] = (FixStore *) modify->add_fix(threshid);
+
+      thresh_last[nthreshlast] = nthreshlast;
+      thresh_first[nthreshlast] = 1;
+      nthreshlast++;
+    }
 
     nthresh++;
     return 4;
@@ -2389,25 +2489,35 @@ void DumpVTK::pack_variable(int n)
 
 void DumpVTK::pack_custom(int n)
 {
-  int index = field2index[n];
-
-  if (flag_custom[index] == 0) { // integer
-    int iwhich,tmp;
-    iwhich = atom->find_custom(id_custom[index],tmp);
+  int flag = custom_flag[field2index[current_pack_choice_key]];
+  int iwhich = custom[field2index[current_pack_choice_key]];
+  int index = argindex[current_pack_choice_key];
 
+  if (flag == IVEC) {
     int *ivector = atom->ivector[iwhich];
     for (int i = 0; i < nchoose; i++) {
       buf[n] = ivector[clist[i]];
       n += size_one;
     }
-  } else if (flag_custom[index] == 1) { // double
-    int iwhich,tmp;
-    iwhich = atom->find_custom(id_custom[index],tmp);
-
+  } else if (flag == DVEC) {
     double *dvector = atom->dvector[iwhich];
     for (int i = 0; i < nchoose; i++) {
       buf[n] = dvector[clist[i]];
       n += size_one;
     }
+  } else if (flag == IARRAY) {
+    index--;
+    int **iarray = atom->iarray[iwhich];
+    for (int i = 0; i < nchoose; i++) {
+      buf[n] = iarray[clist[i]][index];
+      n += size_one;
+    }
+  } else if (flag == DARRAY) {
+    index--;
+    double **darray = atom->darray[iwhich];
+    for (int i = 0; i < nchoose; i++) {
+      buf[n] = darray[clist[i]][index];
+      n += size_one;
+    }
   }
 }

From 6c2b19c11bd26dbf580defd3ee883c4b6408e7af Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 17 Oct 2021 18:05:29 -0400
Subject: [PATCH 018/488] Add support for an "Update #" appendix to the version
 string

This is for informative output only, so that any code depending
on the LAMMPS_VERSION define will not have to be changed and no
warnings will be printed etc.
---
 src/lammps.cpp          | 12 +++++++++---
 unittest/CMakeLists.txt |  2 +-
 2 files changed, 10 insertions(+), 4 deletions(-)

diff --git a/src/lammps.cpp b/src/lammps.cpp
index 12918cc9c4..3ba3ed6d83 100644
--- a/src/lammps.cpp
+++ b/src/lammps.cpp
@@ -65,6 +65,12 @@
 #include "lmpinstalledpkgs.h"
 #include "lmpgitversion.h"
 
+#if defined(LAMMPS_UPDATE)
+#define UPDATE_STRING " - " LAMMPS_UPDATE
+#else
+#define UPDATE_STRING ""
+#endif
+
 static void print_style(FILE *fp, const char *str, int &pos);
 
 struct LAMMPS_NS::package_styles_lists {
@@ -511,7 +517,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
     }
 
     if ((universe->me == 0) && !helpflag)
-      utils::logmesg(this,fmt::format("LAMMPS ({})\n",version));
+      utils::logmesg(this,fmt::format("LAMMPS ({}{})\n",version,UPDATE_STRING));
 
   // universe is one or more worlds, as setup by partition switch
   // split universe communicator into separate world communicators
@@ -1147,10 +1153,10 @@ void _noopt LAMMPS::help()
 
   if (has_git_info) {
     fprintf(fp,"\nLarge-scale Atomic/Molecular Massively Parallel Simulator - "
-            LAMMPS_VERSION "\nGit info (%s / %s)\n\n",git_branch, git_descriptor);
+            LAMMPS_VERSION UPDATE_STRING "\nGit info (%s / %s)\n\n",git_branch, git_descriptor);
   } else {
     fprintf(fp,"\nLarge-scale Atomic/Molecular Massively Parallel Simulator - "
-            LAMMPS_VERSION "\n\n");
+            LAMMPS_VERSION UPDATE_STRING "\n\n");
   }
   fprintf(fp,
           "Usage example: %s -var t 300 -echo screen -in in.alloy\n\n"
diff --git a/unittest/CMakeLists.txt b/unittest/CMakeLists.txt
index 2491c26796..46f1865989 100644
--- a/unittest/CMakeLists.txt
+++ b/unittest/CMakeLists.txt
@@ -8,7 +8,7 @@ add_test(NAME RunLammps
          WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
 set_tests_properties(RunLammps PROPERTIES
 	ENVIRONMENT "TSAN_OPTIONS=ignore_noninstrumented_modules=1;HWLOC_HIDE_ERRORS=1"
-        PASS_REGULAR_EXPRESSION "^LAMMPS \\([0-9]+ [A-Za-z]+ 2[0-9][0-9][0-9]\\)")
+        PASS_REGULAR_EXPRESSION "LAMMPS \\([0-9]+ [A-Za-z]+ 2[0-9][0-9][0-9]( - Update [0-9]+)?\\)")
 
 # check if the compiled executable will print the help message
 add_test(NAME HelpMessage

From 8999b1f69f041f8d4185b46b0213d5ae64026705 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 17 Oct 2021 18:06:04 -0400
Subject: [PATCH 019/488] add a LAMMPS_UPDATE string define to signal updates
 to stable releases

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

diff --git a/src/version.h b/src/version.h
index c1b2b627a8..d34c05d94c 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1,2 @@
 #define LAMMPS_VERSION "29 Sep 2021"
+#define LAMMPS_UPDATE "Update 1"

From 4675a3b560153a76d38c7d851a176a86d5ff919c Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Mon, 18 Oct 2021 12:15:05 -0400
Subject: [PATCH 020/488] Only check for GPU double precision support if a GPU
 is present

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

diff --git a/lib/gpu/lal_device.cpp b/lib/gpu/lal_device.cpp
index 47e6d6e500..43a565c9fe 100644
--- a/lib/gpu/lal_device.cpp
+++ b/lib/gpu/lal_device.cpp
@@ -1047,7 +1047,7 @@ bool lmp_has_compatible_gpu_device()
   UCL_Device gpu;
   bool compatible_gpu = gpu.num_platforms() > 0;
   #if defined(_SINGLE_DOUBLE) || defined(_DOUBLE_DOUBLE)
-  if (!gpu.double_precision(0))
+  if (compatible_gpu && !gpu.double_precision(0))
     compatible_gpu = false;
   #endif
   return compatible_gpu;

From 8d1ba074beb7afe8f69f525140478e3ac1101a42 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 18 Oct 2021 18:04:04 -0400
Subject: [PATCH 021/488] wipe out all loaded plugins before destroying the
 LAMMPS instance

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

diff --git a/src/lammps.cpp b/src/lammps.cpp
index 3ba3ed6d83..6f1afbcd6a 100644
--- a/src/lammps.cpp
+++ b/src/lammps.cpp
@@ -911,6 +911,10 @@ void LAMMPS::init()
 
 void LAMMPS::destroy()
 {
+  // must wipe out all plugins first, if configured
+#if defined(LMP_PLUGIN)
+  input->one("plugin clear");
+#endif
   delete update;
   update = nullptr;
 

From 2dce8923eeb44fe6da3d5fa4a97c914188670de5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 19 Oct 2021 08:27:49 -0400
Subject: [PATCH 022/488] more direct version of clearing out loaded plugins

---
 src/lammps.cpp | 6 +++++-
 1 file changed, 5 insertions(+), 1 deletion(-)

diff --git a/src/lammps.cpp b/src/lammps.cpp
index 6f1afbcd6a..0294ac5102 100644
--- a/src/lammps.cpp
+++ b/src/lammps.cpp
@@ -51,6 +51,10 @@
 #include "update.h"
 #include "version.h"
 
+#if defined(LMP_PLUGIN)
+#include "plugin.h"
+#endif
+
 #include <cctype>
 #include <cmath>
 #include <cstring>
@@ -913,7 +917,7 @@ void LAMMPS::destroy()
 {
   // must wipe out all plugins first, if configured
 #if defined(LMP_PLUGIN)
-  input->one("plugin clear");
+  plugin_clear(this);
 #endif
   delete update;
   update = nullptr;

From 0325047c01dac6bdafc14ea16e1e34d439ec55a7 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 21 Oct 2021 07:33:00 -0400
Subject: [PATCH 023/488] update a few GPU kernels so they can be compiled on
 GPUs without double precisions support

---
 lib/gpu/lal_atom.cu |  2 +-
 lib/gpu/lal_atom.h  |  2 +-
 lib/gpu/lal_zbl.cu  | 12 ++++++------
 lib/gpu/lal_zbl.h   |  6 +++---
 4 files changed, 11 insertions(+), 11 deletions(-)

diff --git a/lib/gpu/lal_atom.cu b/lib/gpu/lal_atom.cu
index 1418459301..287d72803c 100644
--- a/lib/gpu/lal_atom.cu
+++ b/lib/gpu/lal_atom.cu
@@ -18,7 +18,7 @@
 #endif
 
 __kernel void kernel_cast_x(__global numtyp4 *restrict x_type,
-                            const __global double *restrict x,
+                            const __global numtyp *restrict x,
                             const __global int *restrict type,
                             const int nall) {
   int ii=GLOBAL_ID_X;
diff --git a/lib/gpu/lal_atom.h b/lib/gpu/lal_atom.h
index 3cf97d94a0..77c1faa784 100644
--- a/lib/gpu/lal_atom.h
+++ b/lib/gpu/lal_atom.h
@@ -475,7 +475,7 @@ class Atom {
   UCL_Vector<numtyp,numtyp> v;
 
   #ifdef GPU_CAST
-  UCL_Vector<double,double> x_cast;
+  UCL_Vector<numtyp,numtyp> x_cast;
   UCL_Vector<int,int> type_cast;
   #endif
 
diff --git a/lib/gpu/lal_zbl.cu b/lib/gpu/lal_zbl.cu
index 09e1b4f6bb..2a7d4795da 100644
--- a/lib/gpu/lal_zbl.cu
+++ b/lib/gpu/lal_zbl.cu
@@ -82,9 +82,9 @@ __kernel void k_zbl(const __global numtyp4 *restrict x_,
                     const __global numtyp4 *restrict coeff1,
                     const __global numtyp4 *restrict coeff2,
                     const __global numtyp4 *restrict coeff3,
-                    const double cut_globalsq,
-                    const double cut_innersq,
-                    const double cut_inner,
+                    const numtyp cut_globalsq,
+                    const numtyp cut_innersq,
+                    const numtyp cut_inner,
                     const int lj_types,
                     const __global int *dev_nbor,
                     const __global int *dev_packed,
@@ -174,9 +174,9 @@ __kernel void k_zbl_fast(const __global numtyp4 *restrict x_,
                          const __global numtyp4 *restrict coeff1_in,
                          const __global numtyp4 *restrict coeff2_in,
                          const __global numtyp4 *restrict coeff3_in,
-                         const double cut_globalsq,
-                         const double cut_innersq,
-                         const double cut_inner,
+                         const numtyp cut_globalsq,
+                         const numtyp cut_innersq,
+                         const numtyp cut_inner,
                          const __global int *dev_nbor,
                          const __global int *dev_packed,
                          __global acctyp4 *restrict ans,
diff --git a/lib/gpu/lal_zbl.h b/lib/gpu/lal_zbl.h
index af4f1b2eac..b7b525661c 100644
--- a/lib/gpu/lal_zbl.h
+++ b/lib/gpu/lal_zbl.h
@@ -67,9 +67,9 @@ class ZBL : public BaseAtomic<numtyp, acctyp> {
   /// If atom type constants fit in shared memory, use fast kernels
   bool shared_types;
 
-  double _cut_globalsq;
-  double _cut_innersq;
-  double _cut_inner;
+  numtyp _cut_globalsq;
+  numtyp _cut_innersq;
+  numtyp _cut_inner;
 
   /// Number of atom types
   int _lj_types;

From 765fd7f7630c94ce0a74dc1452a93b4072eb417c Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Wed, 27 Oct 2021 17:00:31 -0400
Subject: [PATCH 024/488] Use correct sizeof in memset

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

diff --git a/src/write_restart.cpp b/src/write_restart.cpp
index 7f73d868ff..9989d4540d 100644
--- a/src/write_restart.cpp
+++ b/src/write_restart.cpp
@@ -269,7 +269,7 @@ void WriteRestart::write(const std::string &file)
 
   double *buf;
   memory->create(buf,max_size,"write_restart:buf");
-  memset(buf,0,max_size*sizeof(buf));
+  memset(buf,0,max_size*sizeof(double));
 
   // all procs write file layout info which may include per-proc sizes
 

From d982298ab2ab32599e58ad6c26685e2660fd82ea Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 28 Oct 2021 10:08:35 -0400
Subject: [PATCH 025/488] update new LAMMPS paper citation info

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

diff --git a/doc/src/Intro_citing.rst b/doc/src/Intro_citing.rst
index 0e10b7559a..08f82fac33 100644
--- a/doc/src/Intro_citing.rst
+++ b/doc/src/Intro_citing.rst
@@ -16,7 +16,7 @@ source code design, the program structure, the spatial decomposition
 approach, the neighbor finding, basic communications algorithms, and how
 users and developers have contributed to LAMMPS is:
 
-  `LAMMPS - A flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales, Comp. Phys. Comm. (accepted 09/2021), DOI:10.1016/j.cpc.2021.108171 <https://doi.org/10.1016/j.cpc.2021.108171>`_
+  `LAMMPS - A flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales, Comp. Phys. Comm. 271, 108171 (2022) <https://doi.org/10.1016/j.cpc.2021.108171>`_
 
 So a project using LAMMPS or a derivative application that uses LAMMPS
 as a simulation engine should cite this paper.  The paper is expected to

From 6b400fb4bfa52b23e57987981f60d96299d1da60 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 31 Oct 2021 16:18:32 -0400
Subject: [PATCH 026/488] fix indexing bug

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

diff --git a/src/fix_vector.cpp b/src/fix_vector.cpp
index 9066182ed1..1f6411c5bc 100644
--- a/src/fix_vector.cpp
+++ b/src/fix_vector.cpp
@@ -111,9 +111,9 @@ FixVector::FixVector(LAMMPS *lmp, int narg, char **arg) :
   for (int i = 0; i < nvalues; i++) {
     if (which[i] == ArgInfo::COMPUTE) {
       Compute *compute = modify->compute[modify->find_compute(ids[i])];
-      if (argindex[0] == 0) value = compute->extscalar;
+      if (argindex[i] == 0) value = compute->extscalar;
       else if (compute->extvector >= 0) value = compute->extvector;
-      else value = compute->extlist[argindex[0]-1];
+      else value = compute->extlist[argindex[i]-1];
     } else if (which[i] == ArgInfo::FIX) {
       Fix *fix = modify->fix[modify->find_fix(ids[i])];
       if (argindex[i] == 0) value = fix->extvector;

From 21fcdf8c56b5020e60d6c5257938ddc355e0d6cf Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Mon, 1 Nov 2021 14:07:04 -0600
Subject: [PATCH 027/488] Fix bug in Kokkos neighborlist where stencil wasn't
 updated for occasional list

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

diff --git a/src/KOKKOS/npair_kokkos.cpp b/src/KOKKOS/npair_kokkos.cpp
index 1110aef4a6..1f6eb3547a 100644
--- a/src/KOKKOS/npair_kokkos.cpp
+++ b/src/KOKKOS/npair_kokkos.cpp
@@ -29,6 +29,8 @@ namespace LAMMPS_NS {
 template<class DeviceType, int HALF_NEIGH, int GHOST, int TRI, int SIZE>
 NPairKokkos<DeviceType,HALF_NEIGH,GHOST,TRI,SIZE>::NPairKokkos(LAMMPS *lmp) : NPair(lmp) {
 
+  last_stencil_old = -1;
+
   // use 1D view for scalars to reduce GPU memory operations
 
   d_scalars = typename AT::t_int_1d("neighbor:scalars",2);
@@ -112,9 +114,11 @@ void NPairKokkos<DeviceType,HALF_NEIGH,GHOST,TRI,SIZE>::copy_stencil_info()
   NPair::copy_stencil_info();
   nstencil = ns->nstencil;
 
-  if (ns->last_stencil == update->ntimestep) {
+  if (ns->last_stencil != last_stencil_old) {
     // copy stencil to device as it may have changed
 
+    last_stencil_old = ns->last_stencil;
+
     int maxstencil = ns->get_maxstencil();
 
     if (maxstencil > (int)k_stencil.extent(0))
diff --git a/src/KOKKOS/npair_kokkos.h b/src/KOKKOS/npair_kokkos.h
index 339d7e425d..cdac7538d7 100644
--- a/src/KOKKOS/npair_kokkos.h
+++ b/src/KOKKOS/npair_kokkos.h
@@ -138,7 +138,7 @@ class NPairKokkos : public NPair {
 
   // data from NStencil class
 
-  int nstencil;
+  int nstencil,last_stencil_old;
   DAT::tdual_int_1d k_stencil;  // # of J neighs for each I
   DAT::tdual_int_1d_3 k_stencilxyz;
 };

From bd950b37d783eee3c41bb5a476127c8ccf6b3274 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 2 Nov 2021 14:14:08 -0400
Subject: [PATCH 028/488] change git:// protocol for accessing github to
 https:// protocol

https://github.blog/2021-09-01-improving-git-protocol-security-github/
---
 doc/Makefile                           | 2 +-
 doc/src/Install_git.rst                | 6 +++---
 doc/src/kspace_style.rst               | 2 +-
 doc/utils/requirements.txt             | 2 +-
 tools/offline/scripts/use_git_cache.sh | 6 +++---
 tools/offline/use_caches.sh            | 2 +-
 tools/singularity/README.md            | 2 +-
 7 files changed, 11 insertions(+), 11 deletions(-)

diff --git a/doc/Makefile b/doc/Makefile
index d61f844a1b..a082018dfb 100644
--- a/doc/Makefile
+++ b/doc/Makefile
@@ -230,7 +230,7 @@ $(VENV):
 	)
 
 $(MATHJAX):
-	@git clone -b 3.2.0 -c advice.detachedHead=0 --depth 1 git://github.com/mathjax/MathJax.git $@
+	@git clone -b 3.2.0 -c advice.detachedHead=0 --depth 1 https://github.com/mathjax/MathJax.git $@
 
 $(ANCHORCHECK): $(VENV)
 	@( \
diff --git a/doc/src/Install_git.rst b/doc/src/Install_git.rst
index f62bad6847..d19748d06c 100644
--- a/doc/src/Install_git.rst
+++ b/doc/src/Install_git.rst
@@ -137,9 +137,9 @@ changed.  How to do this depends on the build system you are using.
 .. admonition:: Git protocols
    :class: note
 
-   The servers at github.com support the "git://" and "https://" access
-   protocols for anonymous, read-only access.  If you have a suitably
-   configured GitHub account, you may also use SSH protocol with the
+   The servers at github.com support the "https://" access protocol for
+   anonymous, read-only access.  If you have a suitably configured GitHub
+   account, you may also use SSH protocol with the
    URL "git@github.com:lammps/lammps.git".
 
 The LAMMPS GitHub project is currently managed by Axel Kohlmeyer
diff --git a/doc/src/kspace_style.rst b/doc/src/kspace_style.rst
index be854581ed..6a88b1f4b3 100644
--- a/doc/src/kspace_style.rst
+++ b/doc/src/kspace_style.rst
@@ -310,7 +310,7 @@ Forschungszentrum Juelich.
 
 The library is available for download at "http://scafacos.de" or can
 be cloned from the git-repository
-"git://github.com/scafacos/scafacos.git".
+"https://github.com/scafacos/scafacos.git".
 
 In order to use this KSpace style, you must download and build the
 ScaFaCoS library, then build LAMMPS with the SCAFACOS package
diff --git a/doc/utils/requirements.txt b/doc/utils/requirements.txt
index 900ca8a162..09f47b85bf 100644
--- a/doc/utils/requirements.txt
+++ b/doc/utils/requirements.txt
@@ -1,6 +1,6 @@
 Sphinx==4.2.0
 sphinxcontrib-spelling==7.2.1
-git+git://github.com/akohlmey/sphinx-fortran@parallel-read
+git+https://github.com/akohlmey/sphinx-fortran@parallel-read
 sphinx_tabs==3.2.0
 breathe==4.31.0
 Pygments==2.10.0
diff --git a/tools/offline/scripts/use_git_cache.sh b/tools/offline/scripts/use_git_cache.sh
index 46e42ca7bd..e65c06c8ed 100644
--- a/tools/offline/scripts/use_git_cache.sh
+++ b/tools/offline/scripts/use_git_cache.sh
@@ -8,12 +8,12 @@ fi
 
 export GIT_CONFIG_COUNT=1
 export GIT_CONFIG_KEY_0="url.$GITHUB_PROXY_DIR/.insteadOf"
-export GIT_CONFIG_VALUE_0=git://github.com/
+export GIT_CONFIG_VALUE_0=https://github.com/
 
-echo "Redirecting git://github.com urls to local cache..."
+echo "Redirecting https://github.com urls to local cache..."
 
 function deactivate_git_cache {
-    echo "Removing git://github.com redirect..."
+    echo "Removing https://github.com redirect..."
     unset GIT_CONFIG_COUNT
     unset GIT_CONFIG_KEY_0
     unset GIT_CONFIG_VALUE_0
diff --git a/tools/offline/use_caches.sh b/tools/offline/use_caches.sh
index 71d955fe4c..5db78fd765 100644
--- a/tools/offline/use_caches.sh
+++ b/tools/offline/use_caches.sh
@@ -63,7 +63,7 @@ echo "or"
 echo
 echo "-D LAMMPS_DOWNLOADS_URL=${HTTP_CACHE_URL} -C \"${LAMMPS_HTTP_CACHE_CONFIG}\""
 echo
-echo "pip installations and git clones (from git://) are automatically redirected"
+echo "pip installations and git clones (from https://) are automatically redirected"
 echo
 echo Use 'deactivate_caches' to revert changes
 echo
diff --git a/tools/singularity/README.md b/tools/singularity/README.md
index 3f7b69d409..28e742038e 100644
--- a/tools/singularity/README.md
+++ b/tools/singularity/README.md
@@ -21,7 +21,7 @@ built CentOS 7.x singularity container.
 
 ```
 cd some/work/directory
-git clone --depth 500  git://github.com/lammps/lammps.git lammps
+git clone --depth 500  https://github.com/lammps/lammps.git lammps
 mkdir build-centos7
 cd build-centos7
 sudo singularity build centos7.sif ../tools/singularity/centos7.def

From d9b687450aa966336421f463e3678fd426769648 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 7 Nov 2021 08:29:16 -0500
Subject: [PATCH 029/488] account for increased floating point errors when
 summing numbers to zero

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

diff --git a/unittest/commands/test_groups.cpp b/unittest/commands/test_groups.cpp
index e238e630d5..7184e940ae 100644
--- a/unittest/commands/test_groups.cpp
+++ b/unittest/commands/test_groups.cpp
@@ -246,7 +246,7 @@ TEST_F(GroupTest, Molecular)
     ASSERT_DOUBLE_EQ(group->mass(group->find("half")), 40);
     ASSERT_DOUBLE_EQ(group->mass(group->find("half"), domain->find_region("top")), 10);
     ASSERT_NEAR(group->charge(group->find("top")), 0, 1.0e-14);
-    ASSERT_DOUBLE_EQ(group->charge(group->find("right"), domain->find_region("top")), 0);
+    ASSERT_NEAR(group->charge(group->find("right"), domain->find_region("top")), 0, 1.0e-14);
 
     TEST_FAILURE(".*ERROR: Illegal group command.*", command("group three include xxx"););
 }

From 1291a88bff6cf5ce9dd4c2efe626c313250c8f13 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 7 Nov 2021 08:28:16 -0500
Subject: [PATCH 030/488] skip MPI tests if they would be oversubscribing the
 available processors

---
 unittest/CMakeLists.txt | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/unittest/CMakeLists.txt b/unittest/CMakeLists.txt
index 46f1865989..937d161185 100644
--- a/unittest/CMakeLists.txt
+++ b/unittest/CMakeLists.txt
@@ -31,6 +31,10 @@ if(BUILD_MPI)
     set(MPI_TEST_NUM_PROCS 1)
     set(MPI_TEST_WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
     cmake_parse_arguments(MPI_TEST "" "NAME;NUM_PROCS;WORKING_DIRECTORY" "COMMAND" ${ARGN})
+    # Do not add test when oversubscribing
+    if(MPI_TEST_NUMPROCS GREATER MPIEXEC_MAX_NUMPROCS)
+      return()
+    endif()
     list(GET MPI_TEST_COMMAND 0 EXECUTABLE)
     list(REMOVE_AT MPI_TEST_COMMAND 0)
     set(ARGS ${MPI_TEST_COMMAND})

From 68223f0385d57397053dca1219d58c23c522b73f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 4 Nov 2021 15:18:39 -0400
Subject: [PATCH 031/488] mention that dump sorting is limited to less than 2
 billion atoms

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

diff --git a/doc/src/dump_modify.rst b/doc/src/dump_modify.rst
index 5fea976e70..7b59dcc70e 100644
--- a/doc/src/dump_modify.rst
+++ b/doc/src/dump_modify.rst
@@ -1011,7 +1011,9 @@ can be disabled with the :code:`checksum` parameter.
 
 Restrictions
 """"""""""""
- none
+
+*dump_modify sort* is not supported for dumps of groups containing
+more than 2 billion atoms.
 
 Related commands
 """"""""""""""""

From 9f4626a62ab0529c9d1e2aca40dbe65f23ad4e55 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 16 Nov 2021 10:46:09 -0500
Subject: [PATCH 032/488] correct uninitialized data access bug due to
 shadowing of a base class member

---
 src/EXTRA-COMPUTE/compute_temp_rotate.h | 1 -
 1 file changed, 1 deletion(-)

diff --git a/src/EXTRA-COMPUTE/compute_temp_rotate.h b/src/EXTRA-COMPUTE/compute_temp_rotate.h
index afa14000b8..af218e756c 100644
--- a/src/EXTRA-COMPUTE/compute_temp_rotate.h
+++ b/src/EXTRA-COMPUTE/compute_temp_rotate.h
@@ -43,7 +43,6 @@ class ComputeTempRotate : public Compute {
   double memory_usage();
 
  private:
-  int fix_dof;
   double tfactor, masstotal;
   double **vbiasall;    // stored velocity bias for all atoms
   int maxbias;          // size of vbiasall array

From 2cca00203e13adbd1fdb16f95aa07ae1fb4bf6a3 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 16 Nov 2021 15:08:27 -0500
Subject: [PATCH 033/488] Avoid file name collisions in dump unit tests

# Conflicts:
#	unittest/formats/test_dump_atom.cpp
---
 unittest/formats/test_dump_atom.cpp   | 132 +++++++++++++++-----------
 unittest/formats/test_dump_custom.cpp |  43 ++++++---
 2 files changed, 106 insertions(+), 69 deletions(-)

diff --git a/unittest/formats/test_dump_atom.cpp b/unittest/formats/test_dump_atom.cpp
index b11dd4e800..4c2a15da0f 100644
--- a/unittest/formats/test_dump_atom.cpp
+++ b/unittest/formats/test_dump_atom.cpp
@@ -39,6 +39,21 @@ public:
         END_HIDE_OUTPUT();
     }
 
+    std::string dump_filename(std::string ident)
+    {
+        return fmt::format("dump_{}_{}.melt", dump_style, ident);
+    }
+
+    std::string text_dump_filename(std::string ident)
+    {
+        return fmt::format("dump_{}_text_{}.melt", dump_style, ident);
+    }
+
+    std::string binary_dump_filename(std::string ident)
+    {
+        return fmt::format("dump_{}_binary_{}.melt.bin", dump_style, ident);
+    }
+
     void generate_dump(std::string dump_file, std::string dump_modify_options, int ntimesteps)
     {
         BEGIN_HIDE_OUTPUT();
@@ -87,7 +102,7 @@ public:
 
 TEST_F(DumpAtomTest, run0)
 {
-    auto dump_file = "dump_run0.melt";
+    auto dump_file = dump_filename("run0");
     generate_dump(dump_file, "scale yes image no", 0);
 
     ASSERT_FILE_EXISTS(dump_file);
@@ -103,7 +118,7 @@ TEST_F(DumpAtomTest, run0)
 
 TEST_F(DumpAtomTest, format_line_run0)
 {
-    auto dump_file = "dump_format_line_run0.melt";
+    auto dump_file = dump_filename("format_line_run0");
     generate_dump(dump_file, "format line \"%d %d %20.15g %g %g\" scale yes image no", 0);
 
     ASSERT_FILE_EXISTS(dump_file);
@@ -119,7 +134,7 @@ TEST_F(DumpAtomTest, format_line_run0)
 
 TEST_F(DumpAtomTest, no_scale_run0)
 {
-    auto dump_file = "dump_no_scale_run0.melt";
+    auto dump_file = dump_filename("no_scale_run0");
     generate_dump(dump_file, "scale no", 0);
 
     ASSERT_FILE_EXISTS(dump_file);
@@ -134,7 +149,7 @@ TEST_F(DumpAtomTest, no_scale_run0)
 
 TEST_F(DumpAtomTest, no_buffer_no_scale_run0)
 {
-    auto dump_file = "dump_no_buffer_no_scale_run0.melt";
+    auto dump_file = dump_filename("no_buffer_no_scale_run0");
     generate_dump(dump_file, "buffer no scale no", 0);
 
     ASSERT_FILE_EXISTS(dump_file);
@@ -149,7 +164,7 @@ TEST_F(DumpAtomTest, no_buffer_no_scale_run0)
 
 TEST_F(DumpAtomTest, no_buffer_with_scale_run0)
 {
-    auto dump_file = "dump_no_buffer_with_scale_run0.melt";
+    auto dump_file = dump_filename("no_buffer_with_scale_run0");
     generate_dump(dump_file, "buffer no scale yes", 0);
 
     ASSERT_FILE_EXISTS(dump_file);
@@ -164,7 +179,7 @@ TEST_F(DumpAtomTest, no_buffer_with_scale_run0)
 
 TEST_F(DumpAtomTest, with_image_run0)
 {
-    auto dump_file = "dump_with_image_run0.melt";
+    auto dump_file = dump_filename("with_image_run0");
     generate_dump(dump_file, "scale no image yes", 0);
 
     ASSERT_FILE_EXISTS(dump_file);
@@ -177,7 +192,7 @@ TEST_F(DumpAtomTest, with_image_run0)
 
 TEST_F(DumpAtomTest, with_units_run0)
 {
-    auto dump_file = "dump_with_units_run0.melt";
+    auto dump_file = dump_filename("with_units_run0");
     generate_dump(dump_file, "scale no units yes", 0);
 
     ASSERT_FILE_EXISTS(dump_file);
@@ -192,7 +207,7 @@ TEST_F(DumpAtomTest, with_units_run0)
 
 TEST_F(DumpAtomTest, with_time_run0)
 {
-    auto dump_file = "dump_with_time_run0.melt";
+    auto dump_file = dump_filename("with_time_run0");
     generate_dump(dump_file, "scale no time yes", 0);
 
     ASSERT_FILE_EXISTS(dump_file);
@@ -206,7 +221,7 @@ TEST_F(DumpAtomTest, with_time_run0)
 
 TEST_F(DumpAtomTest, with_units_run1)
 {
-    auto dump_file = "dump_with_units_run1.melt";
+    auto dump_file = dump_filename("with_units_run1");
     generate_dump(dump_file, "scale no units yes", 1);
 
     ASSERT_FILE_EXISTS(dump_file);
@@ -221,7 +236,7 @@ TEST_F(DumpAtomTest, with_units_run1)
 
 TEST_F(DumpAtomTest, no_buffer_with_scale_and_image_run0)
 {
-    auto dump_file = "dump_no_buffer_with_scale_and_image_run0.melt";
+    auto dump_file = dump_filename("no_buffer_with_scale_and_image_run0");
     generate_dump(dump_file, "buffer no scale yes image yes", 0);
 
     ASSERT_FILE_EXISTS(dump_file);
@@ -235,7 +250,7 @@ TEST_F(DumpAtomTest, no_buffer_with_scale_and_image_run0)
 }
 TEST_F(DumpAtomTest, triclinic_run0)
 {
-    auto dump_file = "dump_triclinic_run0.melt";
+    auto dump_file = dump_filename("triclinic_run0");
     enable_triclinic();
     generate_dump(dump_file, "", 0);
 
@@ -251,7 +266,7 @@ TEST_F(DumpAtomTest, triclinic_run0)
 
 TEST_F(DumpAtomTest, triclinic_with_units_run0)
 {
-    auto dump_file = "dump_triclinic_with_units_run0.melt";
+    auto dump_file = dump_filename("triclinic_with_units_run0");
     enable_triclinic();
     generate_dump(dump_file, "units yes", 0);
 
@@ -269,7 +284,7 @@ TEST_F(DumpAtomTest, triclinic_with_units_run0)
 
 TEST_F(DumpAtomTest, triclinic_with_time_run0)
 {
-    auto dump_file = "dump_triclinic_with_time_run0.melt";
+    auto dump_file = dump_filename("triclinic_with_time_run0");
     enable_triclinic();
     generate_dump(dump_file, "time yes", 0);
 
@@ -286,7 +301,7 @@ TEST_F(DumpAtomTest, triclinic_with_time_run0)
 
 TEST_F(DumpAtomTest, triclinic_with_image_run0)
 {
-    auto dump_file = "dump_triclinic_with_image_run0.melt";
+    auto dump_file = dump_filename("triclinic_with_image_run0");
     enable_triclinic();
     generate_dump(dump_file, "image yes", 0);
 
@@ -308,8 +323,8 @@ TEST_F(DumpAtomTest, binary_run0)
 {
     if (!BINARY2TXT_BINARY) GTEST_SKIP();
 
-    auto text_file   = "dump_text_run0.melt";
-    auto binary_file = "dump_binary_run0.melt.bin";
+    auto text_file   = text_dump_filename("run0");
+    auto binary_file = binary_dump_filename("run0");
 
     generate_text_and_binary_dump(text_file, binary_file, "", 0);
 
@@ -329,8 +344,8 @@ TEST_F(DumpAtomTest, binary_with_units_run0)
 {
     if (!BINARY2TXT_BINARY) GTEST_SKIP();
 
-    auto text_file   = "dump_text_with_units_run0.melt";
-    auto binary_file = "dump_binary_with_units_run0.melt.bin";
+    auto text_file   = text_dump_filename("with_units_run0");
+    auto binary_file = binary_dump_filename("with_units_run0");
 
     generate_text_and_binary_dump(text_file, binary_file, "scale no units yes", 0);
 
@@ -350,8 +365,8 @@ TEST_F(DumpAtomTest, binary_with_time_run0)
 {
     if (!BINARY2TXT_BINARY) GTEST_SKIP();
 
-    auto text_file   = "dump_text_with_time_run0.melt";
-    auto binary_file = "dump_binary_with_time_run0.melt.bin";
+    auto text_file   = text_dump_filename("with_time_run0");
+    auto binary_file = binary_dump_filename("with_time_run0");
 
     generate_text_and_binary_dump(text_file, binary_file, "scale no time yes", 0);
 
@@ -371,8 +386,8 @@ TEST_F(DumpAtomTest, binary_triclinic_run0)
 {
     if (!BINARY2TXT_BINARY) GTEST_SKIP();
 
-    auto text_file   = "dump_text_tri_run0.melt";
-    auto binary_file = "dump_binary_tri_run0.melt.bin";
+    auto text_file   = text_dump_filename("tri_run0");
+    auto binary_file = binary_dump_filename("tri_run0");
 
     enable_triclinic();
     generate_text_and_binary_dump(text_file, binary_file, "", 0);
@@ -393,8 +408,8 @@ TEST_F(DumpAtomTest, binary_triclinic_with_units_run0)
 {
     if (!BINARY2TXT_BINARY) GTEST_SKIP();
 
-    auto text_file   = "dump_text_tri_with_units_run0.melt";
-    auto binary_file = "dump_binary_tri_with_units_run0.melt.bin";
+    auto text_file   = text_dump_filename("tri_with_units_run0");
+    auto binary_file = binary_dump_filename("tri_with_units_run0");
 
     enable_triclinic();
     generate_text_and_binary_dump(text_file, binary_file, "scale no units yes", 0);
@@ -415,8 +430,8 @@ TEST_F(DumpAtomTest, binary_triclinic_with_time_run0)
 {
     if (!BINARY2TXT_BINARY) GTEST_SKIP();
 
-    auto text_file   = "dump_text_tri_with_time_run0.melt";
-    auto binary_file = "dump_binary_tri_with_time_run0.melt.bin";
+    auto text_file   = text_dump_filename("tri_with_time_run0");
+    auto binary_file = binary_dump_filename("tri_with_time_run0");
 
     enable_triclinic();
     generate_text_and_binary_dump(text_file, binary_file, "scale no time yes", 0);
@@ -437,8 +452,8 @@ TEST_F(DumpAtomTest, binary_triclinic_with_image_run0)
 {
     if (!BINARY2TXT_BINARY) GTEST_SKIP();
 
-    auto text_file   = "dump_text_tri_with_image_run0.melt";
-    auto binary_file = "dump_binary_tri_with_image_run0.melt.bin";
+    auto text_file   = text_dump_filename("tri_with_image_run0");
+    auto binary_file = binary_dump_filename("tri_with_image_run0");
 
     enable_triclinic();
     generate_text_and_binary_dump(text_file, binary_file, "image yes", 0);
@@ -457,7 +472,7 @@ TEST_F(DumpAtomTest, binary_triclinic_with_image_run0)
 
 TEST_F(DumpAtomTest, run1plus1)
 {
-    auto dump_file = "dump_run1plus1.melt";
+    auto dump_file = dump_filename("run1plus1");
     generate_dump(dump_file, "", 1);
 
     ASSERT_FILE_EXISTS(dump_file);
@@ -470,7 +485,7 @@ TEST_F(DumpAtomTest, run1plus1)
 
 TEST_F(DumpAtomTest, run2)
 {
-    auto dump_file = "dump_run2.melt";
+    auto dump_file = dump_filename("run2");
     generate_dump(dump_file, "", 2);
 
     ASSERT_FILE_EXISTS(dump_file);
@@ -480,7 +495,7 @@ TEST_F(DumpAtomTest, run2)
 
 TEST_F(DumpAtomTest, rerun)
 {
-    auto dump_file = "dump_rerun.melt";
+    auto dump_file = dump_filename("rerun");
     HIDE_OUTPUT([&] {
         command("fix 1 all nve");
     });
@@ -508,38 +523,43 @@ TEST_F(DumpAtomTest, rerun)
 
 TEST_F(DumpAtomTest, multi_file_run1)
 {
-    auto dump_file = "dump_run1_*.melt";
+    auto dump_file = dump_filename("run1_*");
     generate_dump(dump_file, "", 1);
 
-    ASSERT_FILE_EXISTS("dump_run1_0.melt");
-    ASSERT_FILE_EXISTS("dump_run1_1.melt");
-    ASSERT_EQ(count_lines("dump_run1_0.melt"), 41);
-    ASSERT_EQ(count_lines("dump_run1_1.melt"), 41);
-    delete_file("dump_run1_0.melt");
-    delete_file("dump_run1_1.melt");
+    auto run1_0 = dump_filename("run1_0");
+    auto run1_1 = dump_filename("run1_1");
+    ASSERT_FILE_EXISTS(run1_0);
+    ASSERT_FILE_EXISTS(run1_1);
+    ASSERT_EQ(count_lines(run1_0), 41);
+    ASSERT_EQ(count_lines(run1_1), 41);
+    delete_file(run1_0);
+    delete_file(run1_1);
 }
 
 TEST_F(DumpAtomTest, per_processor_file_run1)
 {
-    auto dump_file = "dump_run1_p%.melt";
+    auto dump_file = dump_filename("run1_p%");
     generate_dump(dump_file, "", 1);
 
-    ASSERT_FILE_EXISTS("dump_run1_p0.melt");
-    ASSERT_EQ(count_lines("dump_run1_p0.melt"), 82);
-    delete_file("dump_run1_p0.melt");
+    auto run1_p0 = dump_filename("run1_p0");
+    ASSERT_FILE_EXISTS(run1_p0);
+    ASSERT_EQ(count_lines(run1_p0), 82);
+    delete_file(run1_p0);
 }
 
 TEST_F(DumpAtomTest, per_processor_multi_file_run1)
 {
-    auto dump_file = "dump_run1_p%_*.melt";
+    auto dump_file = dump_filename("run1_p%_*");
     generate_dump(dump_file, "", 1);
 
-    ASSERT_FILE_EXISTS("dump_run1_p0_0.melt");
-    ASSERT_FILE_EXISTS("dump_run1_p0_1.melt");
-    ASSERT_EQ(count_lines("dump_run1_p0_0.melt"), 41);
-    ASSERT_EQ(count_lines("dump_run1_p0_1.melt"), 41);
-    delete_file("dump_run1_p0_0.melt");
-    delete_file("dump_run1_p0_1.melt");
+    auto run1_p0_0 = dump_filename("run1_p0_0");
+    auto run1_p0_1 = dump_filename("run1_p0_1");
+    ASSERT_FILE_EXISTS(run1_p0_0);
+    ASSERT_FILE_EXISTS(run1_p0_1);
+    ASSERT_EQ(count_lines(run1_p0_0), 41);
+    ASSERT_EQ(count_lines(run1_p0_1), 41);
+    delete_file(run1_p0_0);
+    delete_file(run1_p0_1);
 }
 
 TEST_F(DumpAtomTest, dump_modify_scale_invalid)
@@ -571,16 +591,17 @@ TEST_F(DumpAtomTest, dump_modify_invalid)
 
 TEST_F(DumpAtomTest, write_dump)
 {
-    auto reference = "dump_ref_run0.melt";
-    auto dump_file = "write_dump_atom_run0.melt";
+    auto reference = dump_filename("run0_ref");
+    auto dump_file = fmt::format("write_{}", dump_filename("run*"));
 
     BEGIN_HIDE_OUTPUT();
     command(fmt::format("dump id all atom 1 {}", reference));
     command("dump_modify id scale no units yes");
     command("run 0");
-    command("write_dump all atom write_dump_atom_run*.melt modify scale no units yes");
+    command(fmt::format("write_dump all atom {} modify scale no units yes", dump_file));
     END_HIDE_OUTPUT();
 
+    dump_file = fmt::format("write_{}", dump_filename("run0"));
     ASSERT_FILE_EXISTS(reference);
     ASSERT_FILE_EXISTS(dump_file);
 
@@ -593,16 +614,17 @@ TEST_F(DumpAtomTest, binary_write_dump)
 {
     if (!BINARY2TXT_BINARY) GTEST_SKIP();
 
-    auto reference = "dump_run0.melt.bin";
-    auto dump_file = "write_dump_atom_run0_p0.melt.bin";
+    auto reference = binary_dump_filename("write_run0_ref");
+    auto dump_file = fmt::format("write_{}", binary_dump_filename("write_dump_atom_run*_p%"));
 
     BEGIN_HIDE_OUTPUT();
     command(fmt::format("dump id all atom 1 {}", reference));
     command("dump_modify id scale no units yes");
     command("run 0");
-    command("write_dump all atom write_dump_atom_run*_p%.melt.bin modify scale no units yes");
+    command(fmt::format("write_dump all atom {} modify scale no units yes", dump_file));
     END_HIDE_OUTPUT();
 
+    dump_file = fmt::format("write_{}", binary_dump_filename("write_dump_atom_run0_p0"));
     ASSERT_FILE_EXISTS(reference);
     ASSERT_FILE_EXISTS(dump_file);
 
diff --git a/unittest/formats/test_dump_custom.cpp b/unittest/formats/test_dump_custom.cpp
index 90876dcb2d..5d4132108d 100644
--- a/unittest/formats/test_dump_custom.cpp
+++ b/unittest/formats/test_dump_custom.cpp
@@ -37,6 +37,21 @@ public:
         END_HIDE_OUTPUT();
     }
 
+    std::string dump_filename(std::string ident)
+    {
+        return fmt::format("dump_{}_{}.melt", dump_style, ident);
+    }
+
+    std::string text_dump_filename(std::string ident)
+    {
+        return fmt::format("dump_{}_text_{}.melt", dump_style, ident);
+    }
+
+    std::string binary_dump_filename(std::string ident)
+    {
+        return fmt::format("dump_{}_binary_{}.melt.bin", dump_style, ident);
+    }
+
     void generate_dump(std::string dump_file, std::string fields, std::string dump_modify_options,
                        int ntimesteps)
     {
@@ -87,7 +102,7 @@ public:
 
 TEST_F(DumpCustomTest, run1)
 {
-    auto dump_file = "dump_custom_run1.melt";
+    auto dump_file = dump_filename("run1");
     auto fields =
         "id type proc procp1 mass x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz";
 
@@ -105,7 +120,7 @@ TEST_F(DumpCustomTest, run1)
 
 TEST_F(DumpCustomTest, thresh_run0)
 {
-    auto dump_file = "dump_custom_thresh_run0.melt";
+    auto dump_file = dump_filename("thresh_run0");
     auto fields    = "id type x y z";
 
     generate_dump(dump_file, fields, "units yes thresh x < 1 thresh y < 1 thresh z < 1", 0);
@@ -126,7 +141,7 @@ TEST_F(DumpCustomTest, compute_run0)
     command("compute comp all property/atom x y z");
     END_HIDE_OUTPUT();
 
-    auto dump_file = "dump_custom_compute_run0.melt";
+    auto dump_file = dump_filename("compute_run0");
     auto fields    = "id type x y z c_comp[1] c_comp[2] c_comp[3]";
 
     generate_dump(dump_file, fields, "units yes", 0);
@@ -149,7 +164,7 @@ TEST_F(DumpCustomTest, fix_run0)
     command("fix numdiff all numdiff 1 0.0001");
     END_HIDE_OUTPUT();
 
-    auto dump_file = "dump_custom_compute_run0.melt";
+    auto dump_file = dump_filename("fix_run0");
     auto fields    = "id x y z f_numdiff[1] f_numdiff[2] f_numdiff[3]";
 
     generate_dump(dump_file, fields, "units yes", 0);
@@ -171,7 +186,7 @@ TEST_F(DumpCustomTest, custom_run0)
     command("compute 1 all property/atom i_flag1 d_flag2");
     END_HIDE_OUTPUT();
 
-    auto dump_file = "dump_custom_custom_run0.melt";
+    auto dump_file = dump_filename("custom_run0");
     auto fields    = "id x y z i_flag1 d_flag2";
 
     generate_dump(dump_file, fields, "units yes", 0);
@@ -190,8 +205,8 @@ TEST_F(DumpCustomTest, binary_run1)
 {
     if (!BINARY2TXT_BINARY) GTEST_SKIP();
 
-    auto text_file   = "dump_custom_text_run1.melt";
-    auto binary_file = "dump_custom_binary_run1.melt.bin";
+    auto text_file   = text_dump_filename("run1");
+    auto binary_file = binary_dump_filename("run1");
     auto fields = "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz";
 
     generate_text_and_binary_dump(text_file, binary_file, fields, "units yes", 1);
@@ -210,7 +225,7 @@ TEST_F(DumpCustomTest, binary_run1)
 
 TEST_F(DumpCustomTest, triclinic_run1)
 {
-    auto dump_file = "dump_custom_tri_run1.melt";
+    auto dump_file = dump_filename("tri_run1");
     auto fields    = "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz";
 
     enable_triclinic();
@@ -231,8 +246,8 @@ TEST_F(DumpCustomTest, binary_triclinic_run1)
 {
     if (!BINARY2TXT_BINARY) GTEST_SKIP();
 
-    auto text_file   = "dump_custom_tri_text_run1.melt";
-    auto binary_file = "dump_custom_tri_binary_run1.melt.bin";
+    auto text_file   = text_dump_filename("tri_run1");
+    auto binary_file = binary_dump_filename("tri_run1");
     auto fields      = "id type proc x y z xs ys zs xsu ysu zsu vx vy vz fx fy fz";
 
     enable_triclinic();
@@ -258,7 +273,7 @@ TEST_F(DumpCustomTest, with_variable_run1)
     command("variable        p atom (c_1%10)+1");
     END_HIDE_OUTPUT();
 
-    auto dump_file = "dump_custom_with_variable_run1.melt";
+    auto dump_file = dump_filename("with_variable_run1");
     auto fields    = "id type x y z v_p";
 
     generate_dump(dump_file, fields, "units yes", 1);
@@ -275,7 +290,7 @@ TEST_F(DumpCustomTest, with_variable_run1)
 
 TEST_F(DumpCustomTest, run1plus1)
 {
-    auto dump_file = "dump_custom_run1plus1.melt";
+    auto dump_file = dump_filename("run1plus1");
     auto fields    = "id type x y z";
 
     generate_dump(dump_file, fields, "units yes", 1);
@@ -292,7 +307,7 @@ TEST_F(DumpCustomTest, run1plus1)
 
 TEST_F(DumpCustomTest, run2)
 {
-    auto dump_file = "dump_custom_run2.melt";
+    auto dump_file = dump_filename("run2");
     auto fields    = "id type x y z";
     generate_dump(dump_file, fields, "", 2);
 
@@ -303,7 +318,7 @@ TEST_F(DumpCustomTest, run2)
 
 TEST_F(DumpCustomTest, rerun)
 {
-    auto dump_file = "dump_rerun.melt";
+    auto dump_file = dump_filename("rerun");
     auto fields    = "id type xs ys zs";
 
     HIDE_OUTPUT([&] {

From 892d17af22a50264dba24edec1f6278e1c1c6bc6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 16 Nov 2021 21:41:08 -0500
Subject: [PATCH 034/488] plug memory leaks

---
 src/MACHDYN/compute_smd_triangle_vertices.cpp | 2 +-
 src/MACHDYN/pair_smd_ulsph.cpp                | 3 ++-
 2 files changed, 3 insertions(+), 2 deletions(-)

diff --git a/src/MACHDYN/compute_smd_triangle_vertices.cpp b/src/MACHDYN/compute_smd_triangle_vertices.cpp
index 016ae3e85f..89a2a24b89 100644
--- a/src/MACHDYN/compute_smd_triangle_vertices.cpp
+++ b/src/MACHDYN/compute_smd_triangle_vertices.cpp
@@ -53,7 +53,7 @@ ComputeSMDTriangleVertices::ComputeSMDTriangleVertices(LAMMPS *lmp, int narg, ch
 /* ---------------------------------------------------------------------- */
 
 ComputeSMDTriangleVertices::~ComputeSMDTriangleVertices() {
-    memory->sfree(outputVector);
+    memory->destroy(outputVector);
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/MACHDYN/pair_smd_ulsph.cpp b/src/MACHDYN/pair_smd_ulsph.cpp
index 0958cbc7c3..e9eac13126 100644
--- a/src/MACHDYN/pair_smd_ulsph.cpp
+++ b/src/MACHDYN/pair_smd_ulsph.cpp
@@ -85,7 +85,8 @@ PairULSPH::PairULSPH(LAMMPS *lmp) :
 
 PairULSPH::~PairULSPH() {
         if (allocated) {
-                //printf("... deallocating\n");
+                memory->destroy(setflag);
+                memory->destroy(cutsq);
                 memory->destroy(Q1);
                 memory->destroy(rho0);
                 memory->destroy(eos);

From 0152fe5cdf40751d9d92e53317746cce33aa26c2 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 16 Nov 2021 21:48:33 -0500
Subject: [PATCH 035/488] fix segfault when using atom style smd as part of a
 hybrid style

also remove redundant for clearing
---
 src/MACHDYN/atom_vec_smd.cpp | 3 +--
 1 file changed, 1 insertion(+), 2 deletions(-)

diff --git a/src/MACHDYN/atom_vec_smd.cpp b/src/MACHDYN/atom_vec_smd.cpp
index b798425e19..81f32ca0a2 100644
--- a/src/MACHDYN/atom_vec_smd.cpp
+++ b/src/MACHDYN/atom_vec_smd.cpp
@@ -115,6 +115,7 @@ void AtomVecSMD::grow_pointers()
   vfrac = atom->vfrac;
   rmass = atom->rmass;
   x0 = atom->x0;
+  x = atom->x;
   radius = atom->radius;
   contact_radius = atom->contact_radius;
   molecule = atom->molecule;
@@ -129,13 +130,11 @@ void AtomVecSMD::grow_pointers()
 /* ----------------------------------------------------------------------
    clear extra forces starting at atom N
    nbytes = # of bytes to clear for a per-atom vector
-   NOTE: does f need to be re-cleared?
 ------------------------------------------------------------------------- */
 
 void AtomVecSMD::force_clear(int n, size_t nbytes)
 {
   memset(&desph[n],0,nbytes);
-  memset(&f[n][0],0,3*nbytes);
 }
 
 /* ----------------------------------------------------------------------

From ecc14b7308243b0da0503409e946c4675f619d74 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 10 Oct 2021 04:39:16 -0400
Subject: [PATCH 036/488] update documentation to refer to the new branch names
 (develop, release)

---
 doc/src/Build_diskspace.rst  |   2 +-
 doc/src/Build_manual.rst     |  15 ++--
 doc/src/Howto_github.rst     | 133 ++++++++++++++++++++---------------
 doc/src/Install_git.rst      |  47 +++++++++----
 doc/src/Intro_opensource.rst |   2 +-
 doc/src/Manual_version.rst   |   2 +-
 6 files changed, 123 insertions(+), 78 deletions(-)

diff --git a/doc/src/Build_diskspace.rst b/doc/src/Build_diskspace.rst
index 48ab21fd70..80d83956cb 100644
--- a/doc/src/Build_diskspace.rst
+++ b/doc/src/Build_diskspace.rst
@@ -14,7 +14,7 @@ environments with restricted disk space capacity it may be needed to
 reduce the storage requirements. Here are some suggestions:
 
 - Create a so-called shallow repository by cloning only the last commit
-  instead of the full project history by using ``git clone git@github.com:lammps/lammps --depth=1 --branch=master``.
+  instead of the full project history by using ``git clone git@github.com:lammps/lammps --depth=1 --branch=develop``.
   This reduces the downloaded size to about half.  With ``--depth=1`` it is not possible to check out different
   versions/branches of LAMMPS, using ``--depth=1000`` will make multiple recent versions available at little
   extra storage needs (the entire git history had nearly 30,000 commits in fall 2021).
diff --git a/doc/src/Build_manual.rst b/doc/src/Build_manual.rst
index d12c6dc498..5dbefd8b6e 100644
--- a/doc/src/Build_manual.rst
+++ b/doc/src/Build_manual.rst
@@ -33,12 +33,15 @@ various tools and files.  Some of them have to be installed (see below).  For
 the rest the build process will attempt to download and install them into
 a python virtual environment and local folders.
 
-A current version of the manual (latest patch release, aka unstable
-branch) is is available online at:
-`https://docs.lammps.org/Manual.html <https://docs.lammps.org/Manual.html>`_.
-A version of the manual corresponding to the ongoing development (aka master branch)
-is available online at: `https://docs.lammps.org/latest/
-<https://docs.lammps.org/latest/>`_
+A current version of the manual (latest patch release, that is the state
+of the *release* branch) is is available online at:
+`https://docs.lammps.org/ <https://docs.lammps.org/>`_.
+A version of the manual corresponding to the ongoing development (that is
+the state of the *develop* branch) is available online at:
+`https://docs.lammps.org/latest/ <https://docs.lammps.org/latest/>`_
+A version of the manual corresponding to the latest stable LAMMPS release
+(that is the state of the *stable* branch) is available online at:
+`https://docs.lammps.org/stable/ <https://docs.lammps.org/stable/>`_
 
 Build using GNU make
 --------------------
diff --git a/doc/src/Howto_github.rst b/doc/src/Howto_github.rst
index 0bb931fccd..278b9e4bfd 100644
--- a/doc/src/Howto_github.rst
+++ b/doc/src/Howto_github.rst
@@ -7,11 +7,11 @@ LAMMPS GitHub tutorial
 
 This document describes the process of how to use GitHub to integrate
 changes or additions you have made to LAMMPS into the official LAMMPS
-distribution.  It uses the process of updating this very tutorial as
-an example to describe the individual steps and options.  You need to
-be familiar with git and you may want to have a look at the
-`git book <http://git-scm.com/book/>`_ to reacquaint yourself with some
-of the more advanced git features used below.
+distribution.  It uses the process of updating this very tutorial as an
+example to describe the individual steps and options.  You need to be
+familiar with git and you may want to have a look at the `git book
+<http://git-scm.com/book/>`_ to familiarize yourself with some of the
+more advanced git features used below.
 
 As of fall 2016, submitting contributions to LAMMPS via pull requests
 on GitHub is the preferred option for integrating contributed features
@@ -37,15 +37,15 @@ username or e-mail address and password.
 **Forking the repository**
 
 To get changes into LAMMPS, you need to first fork the `lammps/lammps`
-repository on GitHub. At the time of writing, *master* is the preferred
+repository on GitHub. At the time of writing, *develop* is the preferred
 target branch. Thus go to `LAMMPS on GitHub <https://github.com/lammps/lammps>`_
-and make sure branch is set to "master", as shown in the figure below.
+and make sure branch is set to "develop", as shown in the figure below.
 
 .. image:: JPG/tutorial_branch.png
    :align: center
 
-If it is not, use the button to change it to *master*\ . Once it is, use the
-fork button to create a fork.
+If it is not, use the button to change it to *develop*. Once it is, use
+the fork button to create a fork.
 
 .. image:: JPG/tutorial_fork.png
    :align: center
@@ -64,11 +64,12 @@ LAMMPS development.
 **Adding changes to your own fork**
 
 Additions to the upstream version of LAMMPS are handled using *feature
-branches*\ .  For every new feature, a so-called feature branch is
+branches*.  For every new feature, a so-called feature branch is
 created, which contains only those modification relevant to one specific
 feature. For example, adding a single fix would consist of creating a
 branch with only the fix header and source file and nothing else.  It is
-explained in more detail here: `feature branch workflow <https://www.atlassian.com/git/tutorials/comparing-workflows/feature-branch-workflow>`_.
+explained in more detail here: `feature branch workflow
+<https://www.atlassian.com/git/tutorials/comparing-workflows/feature-branch-workflow>`_.
 
 **Feature branches**
 
@@ -94,8 +95,8 @@ The above command copies ("clones") the git repository to your local
 machine to a directory with the name you chose. If none is given, it will
 default to "lammps". Typical names are "mylammps" or something similar.
 
-You can use this local clone to make changes and
-test them without interfering with the repository on GitHub.
+You can use this local clone to make changes and test them without
+interfering with the repository on GitHub.
 
 To pull changes from upstream into this copy, you can go to the directory
 and use git pull:
@@ -103,28 +104,45 @@ and use git pull:
 .. code-block:: bash
 
      $ cd mylammps
-     $ git checkout master
-     $ git pull https://github.com/lammps/lammps
+     $ git checkout develop
+     $ git pull https://github.com/lammps/lammps develop
 
 You can also add this URL as a remote:
 
 .. code-block:: bash
 
-     $ git remote add lammps_upstream https://www.github.com/lammps/lammps
+     $ git remote add upstream https://www.github.com/lammps/lammps
 
-At this point, you typically make a feature branch from the updated master
+From then on you can update your upstream branches with:
+
+.. code-block:: bash
+
+     $ git fetch upstream
+
+and then refer to the upstream repository branches with
+`upstream/develop` or `upstream/release` and so on.
+
+At this point, you typically make a feature branch from the updated
 branch for the feature you want to work on. This tutorial contains the
 workflow that updated this tutorial, and hence we will call the branch
 "github-tutorial-update":
 
 .. code-block:: bash
 
-    $ git checkout -b github-tutorial-update master
+    $ git fetch upstream
+    $ git checkout -b github-tutorial-update upstream/develop
 
 Now that we have changed branches, we can make our changes to our local
 repository. Just remember that if you want to start working on another,
 unrelated feature, you should switch branches!
 
+.. note::
+
+   Committing changes to the *develop*, *release*, or *stable* branches
+   is strongly discouraged.  While it may be convenient initially, it
+   will create more work in the long run.  Various texts and tutorials
+   on using git effectively discuss the motivation for this.
+
 **After changes are made**
 
 After everything is done, add the files to the branch and commit them:
@@ -287,28 +305,32 @@ After each push, the automated checks are run again.
 
 LAMMPS developers may add labels to your pull request to assign it to
 categories (mostly for bookkeeping purposes), but a few of them are
-important: needs_work, work_in_progress, test-for-regression, and
-full-regression-test. The first two indicate, that your pull request
-is not considered to be complete. With "needs_work" the burden is on
-exclusively on you; while "work_in_progress" can also mean, that a
-LAMMPS developer may want to add changes. Please watch the comments
-to the pull requests. The two "test" labels are used to trigger
-extended tests before the code is merged. This is sometimes done by
-LAMMPS developers, if they suspect that there may be some subtle
-side effects from your changes. It is not done by default, because
-those tests are very time consuming.
+important: *needs_work*, *work_in_progress*, *run_tests*,
+*test_for_regression*, and *ready_for_merge*.  The first two indicate,
+that your pull request is not considered to be complete. With
+"needs_work" the burden is on exclusively on you; while
+"work_in_progress" can also mean, that a LAMMPS developer may want to
+add changes. Please watch the comments to the pull requests. The two
+"test" labels are used to trigger extended tests before the code is
+merged. This is sometimes done by LAMMPS developers, if they suspect
+that there may be some subtle side effects from your changes. It is not
+done by default, because those tests are very time consuming.  The
+*ready_for_merge* label is usually attached when the LAMMPS developer
+assigned to the pull request considers this request complete and to
+trigger a final full test evaluation.
 
 **Reviews**
 
-As of Summer 2018, a pull request needs at least 1 approving review
-from a LAMMPS developer with write access to the repository.
-In case your changes touch code that certain developers are associated
-with, they are auto-requested by the GitHub software.  Those associations
-are set in the file
-`.github/CODEOWNERS <https://github.com/lammps/lammps/blob/master/.github/CODEOWNERS>`_
-Thus if you want to be automatically notified to review when anybody
-changes files or packages, that you have contributed to LAMMPS, you can
-add suitable patterns to that file, or a LAMMPS developer may add you.
+As of Fall 2021, a pull request needs to pass all automatic tests and at
+least 1 approving review from a LAMMPS developer with write access to
+the repository before it is eligible for merging.  In case your changes
+touch code that certain developers are associated with, they are
+auto-requested by the GitHub software.  Those associations are set in
+the file `.github/CODEOWNERS
+<https://github.com/lammps/lammps/blob/develop/.github/CODEOWNERS>`_ Thus
+if you want to be automatically notified to review when anybody changes
+files or packages, that **you** have contributed to LAMMPS, you can add
+suitable patterns to that file, or a LAMMPS developer may add you.
 
 Otherwise, you can also manually request reviews from specific developers,
 or LAMMPS developers - in their assessment of your pull request - may
@@ -329,7 +351,7 @@ LAMMPS developer (including him/herself) or c) Axel Kohlmeyer (akohlmey).
   After the review, the developer can choose to implement changes directly
   or suggest them to you.
 * Case c) means that the pull request has been assigned to the developer
-  overseeing the merging of pull requests into the master branch.
+  overseeing the merging of pull requests into the *develop* branch.
 
 In this case, Axel assigned the tutorial to Steve:
 
@@ -351,11 +373,11 @@ Sometimes, however, you might not feel comfortable having other people
 push changes into your own branch, or maybe the maintainers are not sure
 their idea was the right one.  In such a case, they can make changes,
 reassign you as the assignee, and file a "reverse pull request", i.e.
-file a pull request in your GitHub repository to include changes in the
-branch, that you have submitted as a pull request yourself.  In that
-case, you can choose to merge their changes back into your branch,
-possibly make additional changes or corrections and proceed from there.
-It looks something like this:
+file a pull request in **your** forked GitHub repository to include
+changes in the branch, that you have submitted as a pull request
+yourself.  In that case, you can choose to merge their changes back into
+your branch, possibly make additional changes or corrections and proceed
+from there.  It looks something like this:
 
 .. image:: JPG/tutorial_reverse_pull_request.png
    :align: center
@@ -419,7 +441,7 @@ This merge also shows up on the lammps GitHub page:
 
 **After a merge**
 
-When everything is fine, the feature branch is merged into the master branch:
+When everything is fine, the feature branch is merged into the *develop* branch:
 
 .. image:: JPG/tutorial_merged.png
    :align: center
@@ -433,8 +455,8 @@ branch!
 
 .. code-block:: bash
 
-   $ git checkout master
-   $ git pull master
+   $ git checkout develop
+   $ git pull https://github.com/lammps/lammps develop
    $ git branch -d github-tutorial-update
 
 If you do not pull first, it is not really a problem but git will warn
@@ -442,6 +464,7 @@ you at the next statement that you are deleting a local branch that
 was not yet fully merged into HEAD. This is because git does not yet
 know your branch just got merged into LAMMPS upstream. If you
 first delete and then pull, everything should still be fine.
+You can display all branches that are fully merged by:
 
 Finally, if you delete the branch locally, you might want to push this
 to your remote(s) as well:
@@ -453,14 +476,14 @@ to your remote(s) as well:
 **Recent changes in the workflow**
 
 Some changes to the workflow are not captured in this tutorial.  For
-example, in addition to the master branch, to which all new features
-should be submitted, there is now also an "unstable" and a "stable"
-branch; these have the same content as "master", but are only updated
-after a patch release or stable release was made.
-Furthermore, the naming of the patches now follow the pattern
-"patch_<Day><Month><Year>" to simplify comparisons between releases.
-Finally, all patches and submissions are subject to automatic testing
-and code checks to make sure they at the very least compile.
+example, in addition to the *develop* branch, to which all new features
+should be submitted, there is also a *release* and a *stable* branch;
+these have the same content as *develop*, but are only updated after a
+patch release or stable release was made.  Furthermore, the naming of
+the patches now follow the pattern "patch_<Day><Month><Year>" to
+simplify comparisons between releases.  Finally, all patches and
+submissions are subject to automatic testing and code checks to make
+sure they at the very least compile.
 
 A discussion of the LAMMPS developer GitHub workflow can be found in the file
-`doc/github-development-workflow.md <https://github.com/lammps/lammps/blob/master/doc/github-development-workflow.md>`_
+`doc/github-development-workflow.md <https://github.com/lammps/lammps/blob/develop/doc/github-development-workflow.md>`_
diff --git a/doc/src/Install_git.rst b/doc/src/Install_git.rst
index d19748d06c..7ad6ca18c1 100644
--- a/doc/src/Install_git.rst
+++ b/doc/src/Install_git.rst
@@ -9,7 +9,8 @@ has several advantages:
   command.
 * You can create your own development branches to add code to LAMMPS.
 * You can submit your new features back to GitHub for inclusion in
-  LAMMPS.
+  LAMMPS.  For that you should first create your own :doc:`fork on
+  GitHub <Howto_github>`.
 
 You must have `git <git_>`_ installed on your system to use the
 commands explained below to communicate with the git servers on
@@ -20,35 +21,53 @@ provides `limited support for subversion clients <svn_>`_.
 
    As of October 2016, the official home of public LAMMPS development is
    on GitHub.  The previously advertised LAMMPS git repositories on
-   git.lammps.org and bitbucket.org are now deprecated or offline.
+   git.lammps.org and bitbucket.org are now offline or deprecated.
 
 .. _git: https://git-scm.com
 .. _svn: https://help.github.com/en/github/importing-your-projects-to-github/working-with-subversion-on-github
 
-You can follow LAMMPS development on 3 different git branches:
+You can follow the LAMMPS development on 3 different git branches:
 
-* **stable**   :  this branch is updated with every stable release
-* **unstable** :  this branch is updated with every patch release
-* **master**   :  this branch continuously follows ongoing development
+* **stable**   :  this branch is updated with every stable release;
+  updates are always "fast forward" merges from *develop*
+* **release**  :  this branch is updated with every patch release;
+  updates are always "fast forward" merges from *develop*
+* **develop**  :  this branch follows the ongoing development and
+  is updated with every merge commit of a pull request
 
 To access the git repositories on your box, use the clone command to
 create a local copy of the LAMMPS repository with a command like:
 
 .. code-block:: bash
 
-   $ git clone -b unstable https://github.com/lammps/lammps.git mylammps
+   $ git clone -b release https://github.com/lammps/lammps.git mylammps
 
 where "mylammps" is the name of the directory you wish to create on
-your machine and "unstable" is one of the 3 branches listed above.
+your machine and "release" is one of the 3 branches listed above.
 (Note that you actually download all 3 branches; you can switch
 between them at any time using "git checkout <branch name>".)
 
+.. note::
+
+   The complete git history of the LAMMPS project is quite large because
+   it contains the entire commit history of the project since fall 2006,
+   which includes the time when LAMMPS was managed with subversion. This
+   also includes commits that have added and removed some large files
+   (mostly by accident).  If you do not need access to the entire commit
+   history, you can speed up the "cloning" process and reduce local disk
+   space requirements by using the *--depth* git command line flag thus
+   create a "shallow clone" of the repository that contains only a
+   subset of the git history. Using a depth of 1000 is usually sufficient
+   to include the head commits of the *develop* and the *release* branches.
+   To include the head commit of the *stable* branch you may need a depth
+   of up to 10000.
+
 Once the command completes, your directory will contain the same files
 as if you unpacked a current LAMMPS tarball, with the exception, that
 the HTML documentation files are not included.  They can be fetched
 from the LAMMPS website by typing ``make fetch`` in the doc directory.
-Or they can be generated from the content provided in doc/src by
-typing ``make html`` from the doc directory.
+Or they can be generated from the content provided in ``doc/src`` by
+typing ``make html`` from the ``doc`` directory.
 
 After initial cloning, as bug fixes and new features are added to
 LAMMPS you can stay up-to-date by typing the following git commands
@@ -56,9 +75,9 @@ from within the "mylammps" directory:
 
 .. code-block:: bash
 
-   $ git checkout unstable      # not needed if you always stay in this branch
-   $ git checkout stable        # use one of these 3 checkout commands
-   $ git checkout master        # to choose the branch to follow
+   $ git checkout release      # not needed if you always stay in this branch
+   $ git checkout stable       # use one of these 3 checkout commands
+   $ git checkout develop      # to choose the branch to follow
    $ git pull
 
 Doing a "pull" will not change any files you have added to the LAMMPS
@@ -81,7 +100,7 @@ Stable versions and what tagID to use for a particular stable version
 are discussed on `this page <https://www.lammps.org/bug.html#version>`_.
 Note that this command will print some warnings, because in order to get
 back to the latest revision and to be able to update with ``git pull``
-again, you will need to do ``git checkout unstable`` (or
+again, you will need to do ``git checkout release`` (or
 check out any other desired branch) first.
 
 Once you have updated your local files with a ``git pull`` (or ``git
diff --git a/doc/src/Intro_opensource.rst b/doc/src/Intro_opensource.rst
index fa857e5014..a1baaf5185 100644
--- a/doc/src/Intro_opensource.rst
+++ b/doc/src/Intro_opensource.rst
@@ -19,7 +19,7 @@ software and open-source distribution, see `www.gnu.org <gnuorg_>`_
 or `www.opensource.org <opensource_>`_.  The legal text of the GPL as it
 applies to LAMMPS is in the LICENSE file included in the LAMMPS distribution.
 
-.. _gpl: https://github.com/lammps/lammps/blob/master/LICENSE
+.. _gpl: https://github.com/lammps/lammps/blob/develop/LICENSE
 
 .. _lgpl: https://www.gnu.org/licenses/old-licenses/lgpl-2.1.html
 
diff --git a/doc/src/Manual_version.rst b/doc/src/Manual_version.rst
index ae9bd556c4..b705ce8c4a 100644
--- a/doc/src/Manual_version.rst
+++ b/doc/src/Manual_version.rst
@@ -7,7 +7,7 @@ correctly and reliably at all times.  You can follow its development
 in a public `git repository on GitHub <https://github.com/lammps/lammps>`_.
 
 Whenever we fix a bug or update or add a feature, it will be merged into
-the `master` branch of the git repository.  When a sufficient number of
+the *develop* branch of the git repository.  When a sufficient number of
 changes have accumulated *and* the software passes a set of automated
 tests, we release it in the next *patch* release, which are made every
 few weeks.  Info on patch releases are on `this website page

From e9efe46db98b5deab5bbf13e516c41908d3caf0b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 10 Oct 2021 04:44:45 -0400
Subject: [PATCH 037/488] update branch names

---
 doc/github-development-workflow.md | 12 ++++++------
 1 file changed, 6 insertions(+), 6 deletions(-)

diff --git a/doc/github-development-workflow.md b/doc/github-development-workflow.md
index c0e35daf3f..1c0eddedcf 100644
--- a/doc/github-development-workflow.md
+++ b/doc/github-development-workflow.md
@@ -33,9 +33,9 @@ when necessary.
 ## Pull Requests
 
 ALL changes to the LAMMPS code and documentation, however trivial, MUST
-be submitted as a pull request to GitHub. All changes to the "master"
+be submitted as a pull request to GitHub. All changes to the "develop"
 branch must be made exclusively through merging pull requests. The
-"unstable" and "stable" branches, respectively are only to be updated
+"release" and "stable" branches, respectively are only to be updated
 upon patch or stable releases with fast-forward merges based on the
 associated tags. Pull requests may also be submitted to (long-running)
 feature branches created by LAMMPS developers inside the LAMMPS project,
@@ -123,16 +123,16 @@ and thus were this comment should be placed.
 
 LAMMPS uses a continuous release development model with incremental
 changes, i.e. significant effort is made - including automated pre-merge
-testing - that the code in the branch "master" does not get easily
+testing - that the code in the branch "develop" does not get easily
 broken.  These tests are run after every update to a pull request.  More
 extensive and time consuming tests (including regression testing) are
-performed after code is merged to the "master" branch. There are patch
+performed after code is merged to the "develop" branch. There are patch
 releases of LAMMPS every 3-5 weeks at a point, when the LAMMPS
 developers feel, that a sufficient amount of changes have happened, and
 the post-merge testing has been successful. These patch releases are
-marked with a `patch_<version date>` tag and the "unstable" branch
+marked with a `patch_<version date>` tag and the "release" branch
 follows only these versions (and thus is always supposed to be of
-production quality, unlike "master", which may be temporary broken, in
+production quality, unlike "develop", which may be temporary broken, in
 the case of larger change sets or unexpected incompatibilities or side
 effects.
 

From c042e12323ef0d8673127795232221542f508549 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 17 Nov 2021 06:58:44 -0500
Subject: [PATCH 038/488] clarifications and corrections for the discussion of
 the main git branches

---
 doc/src/Howto_github.rst   |  3 ++-
 doc/src/Install_git.rst    | 29 ++++++++++++++++-------------
 doc/src/Manual_version.rst | 24 ++++++++++++++++--------
 3 files changed, 34 insertions(+), 22 deletions(-)

diff --git a/doc/src/Howto_github.rst b/doc/src/Howto_github.rst
index 278b9e4bfd..315bacac69 100644
--- a/doc/src/Howto_github.rst
+++ b/doc/src/Howto_github.rst
@@ -141,7 +141,8 @@ unrelated feature, you should switch branches!
    Committing changes to the *develop*, *release*, or *stable* branches
    is strongly discouraged.  While it may be convenient initially, it
    will create more work in the long run.  Various texts and tutorials
-   on using git effectively discuss the motivation for this.
+   on using git effectively discuss the motivation for using feature
+   branches instead.
 
 **After changes are made**
 
diff --git a/doc/src/Install_git.rst b/doc/src/Install_git.rst
index 7ad6ca18c1..a5dc19fe79 100644
--- a/doc/src/Install_git.rst
+++ b/doc/src/Install_git.rst
@@ -28,8 +28,9 @@ provides `limited support for subversion clients <svn_>`_.
 
 You can follow the LAMMPS development on 3 different git branches:
 
-* **stable**   :  this branch is updated with every stable release;
-  updates are always "fast forward" merges from *develop*
+* **stable**   :  this branch is updated from the *release* branch with
+  every stable release version and also has selected bug fixes and updates
+  back-ported from the *develop* branch
 * **release**  :  this branch is updated with every patch release;
   updates are always "fast forward" merges from *develop*
 * **develop**  :  this branch follows the ongoing development and
@@ -47,20 +48,22 @@ your machine and "release" is one of the 3 branches listed above.
 (Note that you actually download all 3 branches; you can switch
 between them at any time using "git checkout <branch name>".)
 
-.. note::
+.. admonition:: Saving time and disk space when using ``git clone``
 
    The complete git history of the LAMMPS project is quite large because
    it contains the entire commit history of the project since fall 2006,
-   which includes the time when LAMMPS was managed with subversion. This
-   also includes commits that have added and removed some large files
-   (mostly by accident).  If you do not need access to the entire commit
-   history, you can speed up the "cloning" process and reduce local disk
-   space requirements by using the *--depth* git command line flag thus
-   create a "shallow clone" of the repository that contains only a
-   subset of the git history. Using a depth of 1000 is usually sufficient
-   to include the head commits of the *develop* and the *release* branches.
-   To include the head commit of the *stable* branch you may need a depth
-   of up to 10000.
+   which includes the time when LAMMPS was managed with subversion.
+   This includes a few commits that have added and removed some large
+   files (mostly by accident).  If you do not need access to the entire
+   commit history (most people don't), you can speed up the "cloning"
+   process and reduce local disk space requirements by using the
+   *--depth* git command line flag.  That will create a "shallow clone"
+   of the repository containing only a subset of the git history.  Using
+   a depth of 1000 is usually sufficient to include the head commits of
+   the *develop* and the *release* branches.  To include the head commit
+   of the *stable* branch you may need a depth of up to 10000.  If you
+   later need more of the git history, you can always convert the
+   shallow clone into a "full clone".
 
 Once the command completes, your directory will contain the same files
 as if you unpacked a current LAMMPS tarball, with the exception, that
diff --git a/doc/src/Manual_version.rst b/doc/src/Manual_version.rst
index b705ce8c4a..78ed61cd7c 100644
--- a/doc/src/Manual_version.rst
+++ b/doc/src/Manual_version.rst
@@ -10,23 +10,31 @@ Whenever we fix a bug or update or add a feature, it will be merged into
 the *develop* branch of the git repository.  When a sufficient number of
 changes have accumulated *and* the software passes a set of automated
 tests, we release it in the next *patch* release, which are made every
-few weeks.  Info on patch releases are on `this website page
+few weeks.  The *release* branch of the git repository is updated with
+every such release.  Info on patch releases are on `this website page
 <https://www.lammps.org/bug.html>`_.
 
-Once or twice a year, only bug fixes and small, non-intrusive changes are
-included for a period of time, and the code is subjected to more detailed
+Once or twice a year, we apply only bug fixes and small, non-intrusive
+changes to the *develop* branch and the code is subjected to more detailed
 and thorough testing than the default automated testing.  The latest
-patch release after such a period is then labeled as a *stable* version.
+patch release after such a period is then also labeled as a *stable* version
+and the *stable* branch is updated with it.  Between stable releases
+we occasionally release some updates to the stable release containing
+only bug fixes and updates back-ported from *develop* but no new features
+and update the *stable* branch accordingly.
 
-Each version of LAMMPS contains all the features and bug-fixes up to
-and including its version date.
+Each version of LAMMPS contains all the documented features up to and
+including its version date.
 
 The version date is printed to the screen and logfile every time you
 run LAMMPS. It is also in the file src/version.h and in the LAMMPS
 directory name created when you unpack a tarball.  And it is on the
 first page of the :doc:`manual <Manual>`.
 
-* If you browse the HTML pages on the LAMMPS WWW site, they always
-  describe the most current patch release of LAMMPS.
+* If you browse the HTML pages on the LAMMPS WWW site, they will by
+  default describe the most current patch release version of LAMMPS.
+  In the navigation bar on the bottom left, there is the option to
+  view instead the documentation for the most recent *stable* version
+  or the latest version from the current development branch.
 * If you browse the HTML pages included in your tarball, they
   describe the version you have, which may be older.

From 2435b953e165c747aaa6798413a737eb723c9ca5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 17 Nov 2021 07:04:44 -0500
Subject: [PATCH 039/488] increment update counter

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

diff --git a/src/version.h b/src/version.h
index d34c05d94c..f40224688e 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1,2 +1,2 @@
 #define LAMMPS_VERSION "29 Sep 2021"
-#define LAMMPS_UPDATE "Update 1"
+#define LAMMPS_UPDATE "Update 2"

From a0e75c900632c4a836febc8955e37b4c21781cdf Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 4 Nov 2021 15:19:22 -0400
Subject: [PATCH 040/488] correct unit description of eta_n0 parameters. fixes
 #3016

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

diff --git a/doc/src/pair_granular.rst b/doc/src/pair_granular.rst
index b7f9da9f8b..6f84b0d9c7 100644
--- a/doc/src/pair_granular.rst
+++ b/doc/src/pair_granular.rst
@@ -205,7 +205,7 @@ For *damping mass_velocity*, the normal damping is given by:
    \eta_n = \eta_{n0} m_{eff}
 
 Here, :math:`\eta_{n0}` is the damping coefficient specified for the normal
-contact model, in units of *mass*\ /\ *time* and
+contact model, in units of 1/\ *time* and
 :math:`m_{eff} = m_i m_j/(m_i + m_j)` is the effective mass.
 Use *damping mass_velocity* to reproduce the damping behavior of
 *pair gran/hooke/\**.

From 24d9b4b611d55e951c39f1dfdd6767888512b7ef Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 4 Nov 2021 15:20:29 -0400
Subject: [PATCH 041/488] Update lebedeva potential file and docs based on
 email on mailing list

https://matsci.org/t/lammps-users-webpage-and-parameter-file-for-the-lebedeva-potential/39059
---
 doc/src/pair_lebedeva_z.rst                   | 51 +++++++++++++++----
 doc/utils/sphinx-config/false_positives.txt   |  3 ++
 potentials/CC.Lebedeva                        | 11 ++--
 .../tests/manybody-pair-lebedeva_z.yaml       |  2 +-
 4 files changed, 50 insertions(+), 17 deletions(-)

diff --git a/doc/src/pair_lebedeva_z.rst b/doc/src/pair_lebedeva_z.rst
index 5afd0da92c..5d8d3aa7fd 100644
--- a/doc/src/pair_lebedeva_z.rst
+++ b/doc/src/pair_lebedeva_z.rst
@@ -26,15 +26,29 @@ Examples
 Description
 """""""""""
 
-The *lebedeva/z* style computes the Lebedeva interaction
-potential as described in :ref:`(Lebedeva et al.) <Leb01>`. An important simplification is made,
-which is to take all normals along the z-axis.
+The *lebedeva/z* pair style computes the Lebedeva interaction potential
+as described in :ref:`(Lebedeva1) <Leb01>` and :ref:`(Lebedeva2)
+<Leb02>`.  An important simplification is made, which is to take all
+normals along the z-axis.
+
+The Lebedeva potential is intended for the description of the interlayer
+interaction between graphene layers.  To perform a realistic simulation,
+this potential must be used in combination with an intralayer potential
+such as :doc:`AIREBO <pair_airebo>` or :doc:`Tersoff <pair_tersoff>`
+facilitated by using pair style :doc:`hybrid/overlay <pair_hybrid>`.  To
+keep the intralayer properties unaffected, the interlayer interaction
+within the same layers should be avoided.  This can be achieved by
+assigning different atom types to atoms of different layers (e.g. 1 and
+2 in the examples above).
+
+Other interactions can be set to zero using pair_style *none*\ .
+
 
 .. math::
 
-   E       = & \frac{1}{2} \sum_i \sum_{i \neq j} V_{ij}\\
+   E       = & \frac{1}{2} \sum_i \sum_{j \neq i} V_{ij}\\
    V_{ij}  = & B e^{-\alpha(r_{ij} - z_0)} \\
-             & + C(1 + D_1\rho^2_{ij} + D_2\rho^4_{ij} e^{-\lambda_1\rho^2_{ij}} e^{-\lambda_2 (z^2_{ij} - z^2_0)} \\
+             & + C(1 + D_1\rho^2_{ij} + D_2\rho^4_{ij}) e^{-\lambda_1\rho^2_{ij}} e^{-\lambda_2 (z^2_{ij} - z^2_0)} \\
              & - A \left(\frac{z_0}{r_ij}\right)^6 + A \left( \frac{z_0}{r_c} \right)^6 \\
    \rho^2_{ij} = & x^2_{ij} + y^2_{ij} \qquad (\mathbf{n_i} \equiv \mathbf{\hat{z}})
 
@@ -43,12 +57,15 @@ Energies are shifted so that they go continuously to zero at the cutoff assuming
 that the exponential part of :math:`V_{ij}` (first term) decays sufficiently fast.
 This shift is achieved by the last term in the equation for :math:`V_{ij}` above.
 
-The parameter file (e.g. CC.Lebedeva), is intended for use with metal
-:doc:`units <units>`, with energies in meV. An additional parameter, *S*,
-is available to facilitate scaling of energies.
+The provided parameter file (CC.Lebedeva) contains two sets of parameters.
 
-This potential must be used in combination with hybrid/overlay.
-Other interactions can be set to zero using pair_style *none*\ .
+- The first set (element name "C") is suitable for normal conditions and
+  is taken from :ref:`(Popov1) <Popov>`
+- The second set (element name "C1") is suitable for high-pressure
+  conditions and is taken from :ref:`(Koziol1) <Koziol>`
+
+Both sets contain an additional parameter, *S*, that can be used to
+facilitate scaling of energies and is set to 1.0 by default.
 
 Restrictions
 """"""""""""
@@ -77,4 +94,16 @@ none
 
 .. _Leb01:
 
-**(Lebedeva et al.)** I. V. Lebedeva, A. A. Knizhnik, A. M. Popov, Y. E. Lozovik, B. V. Potapkin, Phys. Rev. B, 84, 245437 (2011)
+**(Lebedeva1)** I. V. Lebedeva, A. A. Knizhnik, A. M. Popov, Y. E. Lozovik, B. V. Potapkin, Phys. Rev. B, 84, 245437 (2011)
+
+.. _Leb02:
+
+**(Lebedeva2)** I. V. Lebedeva, A. A. Knizhnik, A. M. Popov, Y. E. Lozovik, B. V. Potapkin, Physica E: 44, 949-954 (2012)
+
+.. _Popov:
+
+**(Popov1)** A.M. Popov, I. V. Lebedeva, A. A. Knizhnik, Y. E. Lozovik and B. V. Potapkin, Chem. Phys. Lett. 536, 82-86 (2012). 
+
+.. _Koziol:
+
+**(Koziol1)** Z. Koziol, G. Gawlik and J. Jagielski, Chinese Phys. B 28, 096101 (2019). 
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 5394cf92c1..7303cc7631 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -1122,6 +1122,7 @@ gaussian
 gaussians
 Gaussians
 Gavhane
+Gawlik
 gayberne
 gcc
 gcmc
@@ -1476,6 +1477,7 @@ Izz
 Jacobsen
 Jadhao
 Jadhav
+Jagielski
 jagreat
 Jahn
 Jalalvand
@@ -1602,6 +1604,7 @@ Koslowski
 Kosovan
 Koster
 Kosztin
+Koziol
 Kp
 kradius
 Kraker
diff --git a/potentials/CC.Lebedeva b/potentials/CC.Lebedeva
index bc2db03f6b..bc70500687 100644
--- a/potentials/CC.Lebedeva
+++ b/potentials/CC.Lebedeva
@@ -1,12 +1,13 @@
-# DATE: 2018-11-28  UNITS: metal  CONTRIBUTOR: Zbigniew Koziol softquake@gmail.com CITATION: Z. Koziol et al.: https://arxiv.org/abs/1803.05162
+# DATE: 2021-11-04  UNITS: metal  CONTRIBUTOR: Zbigniew Koziol softquake@gmail.com CITATION: Z. Koziol et al.: https://arxiv.org/abs/1803.05162
 #
-# Lebedeva Potential. https://doi.org/10.1016/j.physe.2011.07.018
+# Lebedeva potential: https://doi.org/10.1039/C0CP02614J and https://doi.org/10.1016/j.physe.2011.07.018
 
 # Parameters must be in this order as here, otherwise their values may be changed.
+# Energies here are given in meV.
 # The last one, S, is convenient for scaling the potential amplitude. S is a multiplication factor for A, B, C
 #        A       B           C       z0     alpha   D1      D2       lambda1   lambda2     S
-# These are values according to Levedeva et al
-#C  C   10.510  11.6523.34  35.883  3.34    4.16   -0.86232 0.10049  0.48703   0.46445     1.0
+# These are values according to Lebedeva et al.: https://doi.org/10.1016/j.cplett.2012.03.082
+C  C   10.510  11.652  29.5  3.34    4.16   -0.86232 0.10049  0.48703   0.46445     1.0
 #
 # These are values by Z. Koziol et al.: https://arxiv.org/abs/1803.05162
-C  C    14.558  21.204      1.8     3.198   4.16   -0.862   0.10049  0.6       0.4         1.0
+C1  C1    14.558  21.204      1.8     3.198   4.16   -0.862   0.10049  0.6       0.4         1.0
diff --git a/unittest/force-styles/tests/manybody-pair-lebedeva_z.yaml b/unittest/force-styles/tests/manybody-pair-lebedeva_z.yaml
index 5caeee3dca..84b44bcb0a 100644
--- a/unittest/force-styles/tests/manybody-pair-lebedeva_z.yaml
+++ b/unittest/force-styles/tests/manybody-pair-lebedeva_z.yaml
@@ -14,7 +14,7 @@ post_commands: ! ""
 input_file: in.bilayer
 pair_style: hybrid/overlay lebedeva/z 16.0
 pair_coeff: ! |
-  * * lebedeva/z CC.Lebedeva C C C
+  * * lebedeva/z CC.Lebedeva C1 C1 C1
 extract: ! ""
 natoms: 48
 init_vdwl: 2360.887727742073

From 5c1bb5f13a90167bd842f4b800fc841b2c035828 Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Thu, 18 Nov 2021 08:32:41 -0700
Subject: [PATCH 042/488] Write dump header after sort to fix incorrect atom
 count for multiproc

---
 src/dump.cpp | 23 +++++++++++++----------
 1 file changed, 13 insertions(+), 10 deletions(-)

diff --git a/src/dump.cpp b/src/dump.cpp
index b42797833b..0833fcfc4c 100644
--- a/src/dump.cpp
+++ b/src/dump.cpp
@@ -371,16 +371,6 @@ void Dump::write()
   if (multiproc != nprocs) MPI_Allreduce(&nme,&nmax,1,MPI_INT,MPI_MAX,world);
   else nmax = nme;
 
-  // write timestep header
-  // for multiproc,
-  //   nheader = # of lines in this file via Allreduce on clustercomm
-
-  bigint nheader = ntotal;
-  if (multiproc)
-    MPI_Allreduce(&bnme,&nheader,1,MPI_LMP_BIGINT,MPI_SUM,clustercomm);
-
-  if (filewriter && write_header_flag) write_header(nheader);
-
   // insure buf is sized for packing and communicating
   // use nmax to insure filewriter proc can receive info from others
   // limit nmax*size_one to int since used as arg in MPI calls
@@ -433,6 +423,19 @@ void Dump::write()
   else pack(nullptr);
   if (sort_flag) sort();
 
+  // write timestep header
+  // for multiproc,
+  //   nheader = # of lines in this file via Allreduce on clustercomm
+  //   must come after sort, which can change nme
+
+  bigint nheader = ntotal;
+  if (multiproc) {
+    bnme = nme;
+    MPI_Allreduce(&bnme,&nheader,1,MPI_LMP_BIGINT,MPI_SUM,clustercomm);
+  }
+
+  if (filewriter && write_header_flag) write_header(nheader);
+
   // if buffering, convert doubles into strings
   // insure sbuf is sized for communicating
   // cannot buffer if output is to binary file

From ea0ff1c8f7ba7b931a72f403b29e58d51f0d0e2a Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Tue, 23 Nov 2021 10:37:37 -0500
Subject: [PATCH 043/488] Update CMake utility function get_lammps_version()

With the introduction of LAMMPS_UPDATE, version.h is no longer a single line
file. With this change the CMake utility will only process the LAMMPS_VERSION
line. Fixes issue #3038
---
 cmake/Modules/LAMMPSUtils.cmake | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/cmake/Modules/LAMMPSUtils.cmake b/cmake/Modules/LAMMPSUtils.cmake
index 74102ab244..2d4323cb44 100644
--- a/cmake/Modules/LAMMPSUtils.cmake
+++ b/cmake/Modules/LAMMPSUtils.cmake
@@ -25,7 +25,7 @@ function(validate_option name values)
 endfunction(validate_option)
 
 function(get_lammps_version version_header variable)
-    file(READ ${version_header} line)
+    file(STRINGS ${version_header} line REGEX LAMMPS_VERSION)
     set(MONTHS x Jan Feb Mar Apr May Jun Jul Aug Sep Oct Nov Dec)
     string(REGEX REPLACE "#define LAMMPS_VERSION \"([0-9]+) ([A-Za-z]+) ([0-9]+)\"" "\\1" day "${line}")
     string(REGEX REPLACE "#define LAMMPS_VERSION \"([0-9]+) ([A-Za-z]+) ([0-9]+)\"" "\\2" month "${line}")

From f7d049ac2dee42dcd077fe07fec1d0e21e8cc733 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 24 Nov 2021 15:33:32 -0500
Subject: [PATCH 044/488] generate atom tags for newly created atoms, if tags
 are enabled. triclinic support.

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

diff --git a/src/MC/fix_charge_regulation.cpp b/src/MC/fix_charge_regulation.cpp
index 2497b3d976..626a2e389d 100644
--- a/src/MC/fix_charge_regulation.cpp
+++ b/src/MC/fix_charge_regulation.cpp
@@ -75,7 +75,7 @@ FixChargeRegulation::FixChargeRegulation(LAMMPS *lmp, int narg, char **arg) :
   size_vector = 8;
   global_freq = 1;
   extvector = 0;
-  restart_global = 1;
+  restart_global = 0;
   time_depend = 1;
   cr_nmax = 0;
   overlap_flag = 0;
@@ -985,9 +985,17 @@ int FixChargeRegulation::insert_particle(int ptype, double charge, double rd, do
     modify->create_attribute(m);
 
   }
-  atom->nghost = 0;
-  comm->borders();
   atom->natoms++;
+  atom->nghost = 0;
+  if (atom->tag_enable) {
+    if (atom->tag_enable) {
+      atom->tag_extend();
+      if (atom->map_style != Atom::MAP_NONE) atom->map_init();
+    }
+  }
+  if (triclinic) domain->x2lamda(atom->nlocal);
+  comm->borders();
+  if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
   return m;
 }
 

From 027293d285929363a2341e5a7875542cbf6e543e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 24 Nov 2021 15:47:05 -0500
Subject: [PATCH 045/488] whitespace

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

diff --git a/doc/src/pair_lebedeva_z.rst b/doc/src/pair_lebedeva_z.rst
index 5d8d3aa7fd..80fe1c52cb 100644
--- a/doc/src/pair_lebedeva_z.rst
+++ b/doc/src/pair_lebedeva_z.rst
@@ -102,8 +102,8 @@ none
 
 .. _Popov:
 
-**(Popov1)** A.M. Popov, I. V. Lebedeva, A. A. Knizhnik, Y. E. Lozovik and B. V. Potapkin, Chem. Phys. Lett. 536, 82-86 (2012). 
+**(Popov1)** A.M. Popov, I. V. Lebedeva, A. A. Knizhnik, Y. E. Lozovik and B. V. Potapkin, Chem. Phys. Lett. 536, 82-86 (2012).
 
 .. _Koziol:
 
-**(Koziol1)** Z. Koziol, G. Gawlik and J. Jagielski, Chinese Phys. B 28, 096101 (2019). 
+**(Koziol1)** Z. Koziol, G. Gawlik and J. Jagielski, Chinese Phys. B 28, 096101 (2019).

From a26a709a7b28b005bcd6cc4c4efad0e926a1d2d5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 8 Dec 2021 00:14:19 -0500
Subject: [PATCH 046/488] correct handling of data packing for forward and
 reverse communication

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

diff --git a/src/MANYBODY/pair_local_density.cpp b/src/MANYBODY/pair_local_density.cpp
index 5fefd33dea..d209f51a20 100644
--- a/src/MANYBODY/pair_local_density.cpp
+++ b/src/MANYBODY/pair_local_density.cpp
@@ -86,9 +86,8 @@ PairLocalDensity::PairLocalDensity(LAMMPS *lmp) : Pair(lmp)
   fp = nullptr;
   localrho = nullptr;
 
-  // set comm size needed by this pair
-  comm_forward = 1;
-  comm_reverse = 1;
+  // comm sizes needed by this pair style
+  comm_forward = comm_reverse = atom->ntypes*atom->ntypes;
 
   // cite publication
   if (lmp->citeme) lmp->citeme->add(cite_pair_local_density);
@@ -687,6 +686,10 @@ void PairLocalDensity::parse_file(char *filename) {
   MPI_Bcast(&nLD,1,MPI_INT,0,world);
   MPI_Bcast(&nrho,1,MPI_INT,0,world);
 
+  if ((me == 0) && (nLD != atom->ntypes*atom->ntypes))
+    error->warning(FLERR, "Expected {} local density potentials but got {}",
+                   atom->ntypes*atom->ntypes, nLD);
+
   // setting up all arrays to be read from files and broadcasted
   memory->create(uppercut, nLD, "pairLD:uppercut");
   memory->create(lowercut, nLD, "pairLD:lowercut");
@@ -820,7 +823,7 @@ int PairLocalDensity::pack_comm(int n, int *list, double *buf,
     }
   }
 
-  return nLD;
+  return m;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -851,7 +854,7 @@ int PairLocalDensity::pack_reverse_comm(int n, int first, double *buf) {
       buf[m++] = localrho[k][i];
     }
   }
-  return nLD;
+  return m;
 }
 
 /* ---------------------------------------------------------------------- */

From 0aa742934fbc19fd61447dccd2d61565052e6c9f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 8 Dec 2021 00:14:37 -0500
Subject: [PATCH 047/488] correct docs for pair style local/density

---
 doc/src/pair_local_density.rst | 36 ++++++++++++++++++----------------
 1 file changed, 19 insertions(+), 17 deletions(-)

diff --git a/doc/src/pair_local_density.rst b/doc/src/pair_local_density.rst
index f7e26389c3..2925ef2811 100644
--- a/doc/src/pair_local_density.rst
+++ b/doc/src/pair_local_density.rst
@@ -26,23 +26,25 @@ Examples
 Description
 """""""""""
 
-The local density (LD) potential is a mean-field manybody potential, and, in some
-sense,a generalization of embedded atom models (EAM). The name "local density
-potential" arises from the fact that it assigns an energy to an atom depending
-on the number of neighboring atoms of given type around it within a predefined
-spherical volume (i.e., within a cutoff). The bottom-up coarse-graining (CG)
-literature suggests that such potentials can be widely useful  in capturing
-effective multibody forces in a computationally efficient manner so as to
-improve the quality of CG models of implicit solvation:ref:`(Sanyal1) <Sanyal1>` and
-phase-segregation in liquid mixtures:ref:`(Sanyal2) <Sanyal2>`, and provide guidelines
-to determine the extent of manybody correlations present in a CG
-model.:ref:`(Rosenberger) <Rosenberger>` The LD potential in LAMMPS is primarily
-intended to be used as a corrective potential over traditional pair potentials
-in bottom-up CG models, i.e., as a hybrid pair style with
-other explicit pair interaction terms (e.g., table spline, Lennard Jones, etc.).
-Because the LD potential is not a pair potential per se,  it is implemented
-simply as a single auxiliary file with all specifications that will be read
-upon initialization.
+The local density (LD) potential is a mean-field manybody potential,
+and, in some way, a generalization of embedded atom models (EAM).  The
+name "local density potential" arises from the fact that it assigns an
+energy to an atom depending on the number of neighboring atoms of a
+given type around it within a predefined spherical volume (i.e., within
+the cutoff).  The bottom-up coarse-graining (CG) literature suggests
+that such potentials can be widely useful in capturing effective
+multibody forces in a computationally efficient manner and thus improve
+the quality of CG models of implicit solvation :ref:`(Sanyal1)
+<Sanyal1>` and phase-segregation in liquid mixtures :ref:`(Sanyal2)
+<Sanyal2>`, and provide guidelines to determine the extent of manybody
+correlations present in a CG model :ref:`(Rosenberger) <Rosenberger>`.
+The LD potential in LAMMPS is primarily intended to be used as a
+corrective potential over traditional pair potentials in bottom-up CG
+models via :doc:`hybrid/overlay pair style <pair_hybrid>` with other
+explicit pair interaction terms (e.g., tabulated, Lennard-Jones, Morse
+etc.).  Because the LD potential is not a pair potential per se, it is
+implemented simply as a single auxiliary file with all specifications
+that will be read upon initialization.
 
 .. note::
 

From 62f271658bca7849beb77b6e7ee372bf38e41970 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 8 Dec 2021 13:54:47 -0500
Subject: [PATCH 048/488] correct setting forward/reverse buffer size info

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

diff --git a/src/MANYBODY/pair_local_density.cpp b/src/MANYBODY/pair_local_density.cpp
index d209f51a20..3d4842c34c 100644
--- a/src/MANYBODY/pair_local_density.cpp
+++ b/src/MANYBODY/pair_local_density.cpp
@@ -86,8 +86,8 @@ PairLocalDensity::PairLocalDensity(LAMMPS *lmp) : Pair(lmp)
   fp = nullptr;
   localrho = nullptr;
 
-  // comm sizes needed by this pair style
-  comm_forward = comm_reverse = atom->ntypes*atom->ntypes;
+  // comm sizes needed by this pair style will be set when reading the potential file
+  comm_forward = comm_reverse = 0;
 
   // cite publication
   if (lmp->citeme) lmp->citeme->add(cite_pair_local_density);
@@ -685,6 +685,7 @@ void PairLocalDensity::parse_file(char *filename) {
 
   MPI_Bcast(&nLD,1,MPI_INT,0,world);
   MPI_Bcast(&nrho,1,MPI_INT,0,world);
+  comm_forward = comm_reverse = nLD;
 
   if ((me == 0) && (nLD != atom->ntypes*atom->ntypes))
     error->warning(FLERR, "Expected {} local density potentials but got {}",

From e51fd4054777becc46a6f60867047a71dd36a0c6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 9 Dec 2021 18:21:32 -0500
Subject: [PATCH 049/488] correct names of the pack/unpack routines for forward
 communication

---
 .../{benzene_water.in => in.benzene_water}    |   0
 .../benzene_water/log.04Sep19.g++.1           | 267 ----------------
 .../log.27Oct21.benzene_water.g++.1           | 300 ++++++++++++++++++
 .../log.27Oct21.benzene_water.g++.4           | 299 +++++++++++++++++
 ...it_water.in => in.methanol_implicit_water} |   0
 .../methanol_implicit_water/log.04Sep19.g++.1 | 226 -------------
 .../log.27Oct21.methanol_implicit_water.g++.1 | 259 +++++++++++++++
 .../log.27Oct21.methanol_implicit_water.g++.4 | 259 +++++++++++++++
 src/MANYBODY/pair_local_density.cpp           |   6 +-
 src/MANYBODY/pair_local_density.h             |   4 +-
 10 files changed, 1122 insertions(+), 498 deletions(-)
 rename examples/PACKAGES/local_density/benzene_water/{benzene_water.in => in.benzene_water} (100%)
 delete mode 100644 examples/PACKAGES/local_density/benzene_water/log.04Sep19.g++.1
 create mode 100644 examples/PACKAGES/local_density/benzene_water/log.27Oct21.benzene_water.g++.1
 create mode 100644 examples/PACKAGES/local_density/benzene_water/log.27Oct21.benzene_water.g++.4
 rename examples/PACKAGES/local_density/methanol_implicit_water/{methanol_implicit_water.in => in.methanol_implicit_water} (100%)
 delete mode 100644 examples/PACKAGES/local_density/methanol_implicit_water/log.04Sep19.g++.1
 create mode 100644 examples/PACKAGES/local_density/methanol_implicit_water/log.27Oct21.methanol_implicit_water.g++.1
 create mode 100644 examples/PACKAGES/local_density/methanol_implicit_water/log.27Oct21.methanol_implicit_water.g++.4

diff --git a/examples/PACKAGES/local_density/benzene_water/benzene_water.in b/examples/PACKAGES/local_density/benzene_water/in.benzene_water
similarity index 100%
rename from examples/PACKAGES/local_density/benzene_water/benzene_water.in
rename to examples/PACKAGES/local_density/benzene_water/in.benzene_water
diff --git a/examples/PACKAGES/local_density/benzene_water/log.04Sep19.g++.1 b/examples/PACKAGES/local_density/benzene_water/log.04Sep19.g++.1
deleted file mode 100644
index 928906edbd..0000000000
--- a/examples/PACKAGES/local_density/benzene_water/log.04Sep19.g++.1
+++ /dev/null
@@ -1,267 +0,0 @@
-LAMMPS (7 Aug 2019)
-# LAMMPS input file for 26.5% benzene mole fraction solution
-# with 380 benzene and 1000 water molecules,
-# using all possible local density potentials
-# between benzene and water
-#
-# Author: Tanmoy Sanyal, Shell Group, UC Santa Barbara
-#
-# Refer: Sanyal and Shell, JPC-B, 2018, 122 (21), 5678-5693
-
-
-
-# Initialize simulation box
-dimension       3
-boundary        p p p
-units           real
-atom_style      molecular
-
-# Set potential styles
-pair_style      hybrid/overlay table spline 500 local/density
-
-# Read molecule data and set initial velocities
-read_data       benzene_water.data
-  orthogonal box = (-12.865 -12.865 -64.829) to (12.865 12.865 64.829)
-  1 by 1 by 8 MPI processor grid
-  reading atoms ...
-  1380 atoms
-  0 = max # of 1-2 neighbors
-  0 = max # of 1-3 neighbors
-  0 = max # of 1-4 neighbors
-  1 = max # of special neighbors
-  special bonds CPU = 0.000566959 secs
-  read_data CPU = 0.00661397 secs
-velocity        all create  3.0000e+02 16611 rot yes dist gaussian
-
-# Assign potentials
-pair_coeff          1     1    table          benzene_water.pair.table      PairBB
-WARNING: 33 of 500 force values in table are inconsistent with -dE/dr.
-  Should only be flagged at inflection points (../pair_table.cpp:483)
-WARNING: 150 of 500 distance values in table with relative error
-  over 1e-06 to re-computed values (../pair_table.cpp:492)
-pair_coeff          1     2    table          benzene_water.pair.table      PairWW
-WARNING: 61 of 500 force values in table are inconsistent with -dE/dr.
-  Should only be flagged at inflection points (../pair_table.cpp:483)
-WARNING: 90 of 500 distance values in table with relative error
-  over 1e-06 to re-computed values (../pair_table.cpp:492)
-pair_coeff          2     2    table          benzene_water.pair.table      PairBW
-WARNING: 108 of 500 force values in table are inconsistent with -dE/dr.
-  Should only be flagged at inflection points (../pair_table.cpp:483)
-WARNING: 135 of 500 distance values in table with relative error
-  over 1e-06 to re-computed values (../pair_table.cpp:492)
-pair_coeff          *     *    local/density  benzene_water.localdensity.table
-
-# Recentering during minimization and equilibration
-fix recentering all recenter 0.0 0.0 0.0 units box
-
-# Thermostat & time integration
-timestep        2.0
-thermo          100
-thermo_style    custom temp ke pe etotal ebond eangle edihed evdwl
-
-# Minimization
-minimize        1.e-4 0.0 10000 10000
-WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168)
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 15.25
-  ghost atom cutoff = 15.25
-  binsize = 7.625, bins = 4 4 18
-  2 neighbor lists, perpetual/occasional/extra = 2 0 0
-  (1) pair table, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-  (2) pair local/density, perpetual, copy from (1)
-      attributes: half, newton on
-      pair build: copy
-      stencil: none
-      bin: none
-Per MPI rank memory allocation (min/avg/max) = 8.061 | 8.32 | 8.674 Mbytes
-Temp KinEng PotEng TotEng E_bond E_angle E_dihed E_vdwl 
-         300    1233.1611    4162.3053    5395.4665            0            0            0    4162.3053 
-         300    1233.1611     2275.526    3508.6871            0            0            0     2275.526 
-Loop time of 0.352822 on 8 procs for 40 steps with 1380 atoms
-
-71.3% CPU use with 8 MPI tasks x no OpenMP threads
-
-Minimization stats:
-  Stopping criterion = linesearch alpha is zero
-  Energy initial, next-to-last, final = 
-         4162.30533361      2208.86525108      2275.52597861
-  Force two-norm initial, final = 259.364 69.3915
-  Force max component initial, final = 22.2077 8.31436
-  Final line search alpha, max atom move = 2.90022e-12 2.41135e-11
-  Iterations, force evaluations = 40 110
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.053192   | 0.23903    | 0.32779    |  17.2 | 67.75
-Bond    | 9.0599e-06 | 1.6302e-05 | 2.5272e-05 |   0.0 |  0.00
-Neigh   | 0.00044513 | 0.0023614  | 0.0063851  |   5.1 |  0.67
-Comm    | 0.015469   | 0.090432   | 0.20295    |  20.0 | 25.63
-Output  | 0          | 0          | 0          |   0.0 |  0.00
-Modify  | 0          | 0          | 0          |   0.0 |  0.00
-Other   |            | 0.02098    |            |       |  5.95
-
-Nlocal:    172.5 ave 348 max 72 min
-Histogram: 5 0 0 0 0 0 0 0 1 2
-Nghost:    2193.62 ave 4352 max 932 min
-Histogram: 3 0 0 2 0 0 2 0 0 1
-Neighs:    9700.5 ave 20535 max 3685 min
-Histogram: 5 0 0 0 0 0 0 1 0 2
-
-Total # of neighbors = 77604
-Ave neighs/atom = 56.2348
-Ave special neighs/atom = 0
-Neighbor list builds = 2
-Dangerous builds = 0
-
-# Set up integration parameters
-fix             timeintegration all nve
-fix             thermostat all langevin  3.0000e+02  3.0000e+02  1.0000e+02 81890
-
-# Equilibration (for realistic results, run for 5000000 steps)
-reset_timestep  0
-run             5000
-WARNING: Fix recenter should come after all other integration fixes (../fix_recenter.cpp:131)
-Per MPI rank memory allocation (min/avg/max) = 6.936 | 7.195 | 7.552 Mbytes
-Temp KinEng PotEng TotEng E_bond E_angle E_dihed E_vdwl 
-         300    1233.1611    2866.9109    4100.0721            0            0            0    2866.9109 
-   273.33541    1123.5553    3983.2007     5106.756            0            0            0    3983.2007 
-   293.68078    1207.1857    3319.6601    4526.8458            0            0            0    3319.6601 
-   314.21462    1291.5908    3389.2178    4680.8086            0            0            0    3389.2178 
-   323.77563    1330.8917    3332.9828    4663.8745            0            0            0    3332.9828 
-    302.5902    1243.8082    3461.7692    4705.5774            0            0            0    3461.7692 
-   295.39324    1214.2249    3411.5727    4625.7976            0            0            0    3411.5727 
-   320.52341    1317.5234    3453.1931    4770.7164            0            0            0    3453.1931 
-   312.00777    1282.5195    3403.3443    4685.8638            0            0            0    3403.3443 
-   307.96774    1265.9128    3429.7809    4695.6937            0            0            0    3429.7809 
-   294.75922    1211.6187    3388.8404    4600.4591            0            0            0    3388.8404 
-   311.24567    1279.3869    3514.9603    4794.3472            0            0            0    3514.9603 
-    306.6152    1260.3531    3447.2011    4707.5542            0            0            0    3447.2011 
-   305.23306    1254.6718    3375.5092     4630.181            0            0            0    3375.5092 
-   321.62889    1322.0675    3460.2581    4782.3256            0            0            0    3460.2581 
-   316.37725    1300.4804    3437.0312    4737.5116            0            0            0    3437.0312 
-   322.90522    1327.3139    3389.1262      4716.44            0            0            0    3389.1262 
-   307.57893    1264.3146    3359.8491    4624.1637            0            0            0    3359.8491 
-   302.22607    1242.3115    3406.1711    4648.4826            0            0            0    3406.1711 
-   302.73997    1244.4239    3220.2582    4464.6821            0            0            0    3220.2582 
-   303.66194    1248.2137    3318.4629    4566.6765            0            0            0    3318.4629 
-   308.73862    1269.0815    3369.5894     4638.671            0            0            0    3369.5894 
-   315.60294    1297.2976    3411.2405    4708.5381            0            0            0    3411.2405 
-    310.0113    1274.3129    3360.1054    4634.4183            0            0            0    3360.1054 
-   302.36229    1242.8714    3326.9845    4569.8559            0            0            0    3326.9845 
-   317.78659    1306.2735    3355.4976    4661.7711            0            0            0    3355.4976 
-   302.50479    1243.4571    3317.6846    4561.1417            0            0            0    3317.6846 
-   304.29249    1250.8056    3423.5068    4674.3124            0            0            0    3423.5068 
-   305.99948    1257.8222    3432.9395    4690.7617            0            0            0    3432.9395 
-   309.93363    1273.9937     3393.657    4667.6506            0            0            0     3393.657 
-   316.14884    1299.5415    3463.0636    4762.6051            0            0            0    3463.0636 
-   300.38817    1234.7567    3309.2495    4544.0062            0            0            0    3309.2495 
-   311.05735    1278.6128    3304.4418    4583.0546            0            0            0    3304.4418 
-   311.11872     1278.865    3291.1891    4570.0542            0            0            0    3291.1891 
-   315.74338    1297.8749    3341.3063    4639.1812            0            0            0    3341.3063 
-    297.5658    1223.1552    3316.3862    4539.5414            0            0            0    3316.3862 
-   311.79033    1281.6257    3357.4556    4639.0813            0            0            0    3357.4556 
-   310.93666    1278.1167    3414.7694    4692.8861            0            0            0    3414.7694 
-   307.37298     1263.468    3337.3889    4600.8569            0            0            0    3337.3889 
-   298.84185    1228.4005    3329.6173    4558.0178            0            0            0    3329.6173 
-   310.54684    1276.5143    3351.0852    4627.5995            0            0            0    3351.0852 
-    300.0871    1233.5191    3302.2315    4535.7506            0            0            0    3302.2315 
-   304.69078    1252.4427    3324.2508    4576.6935            0            0            0    3324.2508 
-   313.50714    1288.6827    3330.4088    4619.0915            0            0            0    3330.4088 
-   329.80018    1355.6559      3301.86    4657.5159            0            0            0      3301.86 
-   304.57609    1251.9713    3365.2938    4617.2652            0            0            0    3365.2938 
-   308.73584    1269.0701    3344.4155    4613.4856            0            0            0    3344.4155 
-   306.90951    1261.5629    3304.4698    4566.0327            0            0            0    3304.4698 
-   308.85761    1269.5707    3392.1511    4661.7218            0            0            0    3392.1511 
-   302.78788    1244.6208    3317.0849    4561.7057            0            0            0    3317.0849 
-   321.68092    1322.2813    3321.5755    4643.8568            0            0            0    3321.5755 
-Loop time of 16.3061 on 8 procs for 5000 steps with 1380 atoms
-
-Performance: 52.986 ns/day, 0.453 hours/ns, 306.634 timesteps/s
-69.6% CPU use with 8 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 2.1872     | 10.542     | 14.607     | 116.7 | 64.65
-Bond    | 0.00044084 | 0.00069669 | 0.00095081 |   0.0 |  0.00
-Neigh   | 0.026948   | 0.15225    | 0.44344    |  42.0 |  0.93
-Comm    | 0.63452    | 4.2953     | 9.49       | 133.9 | 26.34
-Output  | 0.0016391  | 0.012378   | 0.050919   |  13.9 |  0.08
-Modify  | 0.45894    | 1.2107     | 4.4629     | 116.4 |  7.42
-Other   |            | 0.09292    |            |       |  0.57
-
-Nlocal:    172.5 ave 380 max 70 min
-Histogram: 5 0 0 0 0 0 0 1 1 1
-Nghost:    2213 ave 4440 max 903 min
-Histogram: 3 0 0 2 0 0 2 0 0 1
-Neighs:    10042.5 ave 24051 max 3500 min
-Histogram: 5 0 0 0 0 0 0 1 1 1
-
-Total # of neighbors = 80340
-Ave neighs/atom = 58.2174
-Ave special neighs/atom = 0
-Neighbor list builds = 123
-Dangerous builds = 1
-
-# Turn off recentering during production phase
-unfix recentering
-
-# Setup trajectory output
-dump            myDump all custom 100 benzene_water.lammpstrj.gz id type x y z element
-dump_modify     myDump element B W
-dump_modify     myDump sort id
-
-# Production (for realistic results, run for 10000000 steps)
-reset_timestep  0
-run             1000
-Per MPI rank memory allocation (min/avg/max) = 8.232 | 8.492 | 8.851 Mbytes
-Temp KinEng PotEng TotEng E_bond E_angle E_dihed E_vdwl 
-   321.68092    1322.2813    3784.0834    5106.3647            0            0            0    3784.0834 
-   310.59763    1276.7231    3318.3283    4595.0513            0            0            0    3318.3283 
-   303.39445    1247.1141    3324.1191    4571.2332            0            0            0    3324.1191 
-   311.37275    1279.9092    3305.0901    4584.9993            0            0            0    3305.0901 
-   311.29071     1279.572     3248.216     4527.788            0            0            0     3248.216 
-   314.53456     1292.906    3283.4563    4576.3623            0            0            0    3283.4563 
-   316.52595    1301.0916    3258.9171    4560.0087            0            0            0    3258.9171 
-   318.92447    1310.9509    3235.6256    4546.5765            0            0            0    3235.6256 
-   311.79212    1281.6331     3308.099    4589.7321            0            0            0     3308.099 
-   305.52477    1255.8709    3267.6907    4523.5616            0            0            0    3267.6907 
-   301.07457    1237.5782    3206.3997    4443.9779            0            0            0    3206.3997 
-Loop time of 4.44139 on 8 procs for 1000 steps with 1380 atoms
-
-Performance: 38.907 ns/day, 0.617 hours/ns, 225.155 timesteps/s
-60.8% CPU use with 8 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.656      | 2.5078     | 3.5775     |  57.7 | 56.46
-Bond    | 0.00013375 | 0.0001854  | 0.0002377  |   0.0 |  0.00
-Neigh   | 0.0048757  | 0.029188   | 0.090432   |  18.9 |  0.66
-Comm    | 0.51836    | 1.4427     | 2.6285     |  56.9 | 32.48
-Output  | 0.083084   | 0.089199   | 0.10333    |   2.3 |  2.01
-Modify  | 0.0087376  | 0.019705   | 0.038437   |   8.4 |  0.44
-Other   |            | 0.3526     |            |       |  7.94
-
-Nlocal:    172.5 ave 388 max 69 min
-Histogram: 5 0 0 0 0 0 0 2 0 1
-Nghost:    2207.88 ave 4429 max 896 min
-Histogram: 3 0 0 2 0 0 2 0 0 1
-Neighs:    10094.1 ave 24847 max 3403 min
-Histogram: 5 0 0 0 0 0 1 1 0 1
-
-Total # of neighbors = 80753
-Ave neighs/atom = 58.5167
-Ave special neighs/atom = 0
-Neighbor list builds = 23
-Dangerous builds = 0
-
-
-Total wall time: 0:00:21
diff --git a/examples/PACKAGES/local_density/benzene_water/log.27Oct21.benzene_water.g++.1 b/examples/PACKAGES/local_density/benzene_water/log.27Oct21.benzene_water.g++.1
new file mode 100644
index 0000000000..034b60ea67
--- /dev/null
+++ b/examples/PACKAGES/local_density/benzene_water/log.27Oct21.benzene_water.g++.1
@@ -0,0 +1,300 @@
+LAMMPS (27 Oct 2021)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# LAMMPS input file for 26.5% benzene mole fraction solution
+# with 380 benzene and 1000 water molecules,
+# using all possible local density potentials
+# between benzene and water
+#
+# Author: Tanmoy Sanyal, Shell Group, UC Santa Barbara
+#
+# Refer: Sanyal and Shell, JPC-B, 2018, 122 (21), 5678-5693
+
+
+
+# Initialize simulation box
+dimension       3
+boundary        p p p
+units           real
+atom_style      molecular
+
+# Set potential styles
+pair_style      hybrid/overlay table spline 500 local/density
+
+# Read molecule data and set initial velocities
+read_data       benzene_water.data
+Reading data file ...
+  orthogonal box = (-12.865000 -12.865000 -64.829000) to (12.865000 12.865000 64.829000)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  1380 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.006 seconds
+velocity        all create  3.0000e+02 16611 rot yes dist gaussian
+
+# Assign potentials
+pair_coeff          1     1    table          benzene_water.pair.table      PairBB
+WARNING: 33 of 500 force values in table PairBB are inconsistent with -dE/dr.
+WARNING:  Should only be flagged at inflection points (src/pair_table.cpp:465)
+WARNING: 150 of 500 distance values in table 1e-06 with relative error
+WARNING:  over PairBB to re-computed values (src/pair_table.cpp:473)
+pair_coeff          1     2    table          benzene_water.pair.table      PairWW
+WARNING: 61 of 500 force values in table PairWW are inconsistent with -dE/dr.
+WARNING:  Should only be flagged at inflection points (src/pair_table.cpp:465)
+WARNING: 90 of 500 distance values in table 1e-06 with relative error
+WARNING:  over PairWW to re-computed values (src/pair_table.cpp:473)
+pair_coeff          2     2    table          benzene_water.pair.table      PairBW
+WARNING: 108 of 500 force values in table PairBW are inconsistent with -dE/dr.
+WARNING:  Should only be flagged at inflection points (src/pair_table.cpp:465)
+WARNING: 135 of 500 distance values in table 1e-06 with relative error
+WARNING:  over PairBW to re-computed values (src/pair_table.cpp:473)
+pair_coeff          *     *    local/density  benzene_water.localdensity.table
+
+# Recentering during minimization and equilibration
+fix recentering all recenter 0.0 0.0 0.0 units box
+
+# Thermostat & time integration
+timestep        2.0
+thermo          100
+thermo_style    custom temp ke pe etotal ebond eangle edihed evdwl
+
+# Minimization
+minimize        1.e-4 0.0 10000 10000
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- pair_style  local/density  command:
+
+@Article{Sanyal16,
+ author =  {T.Sanyal and M.Scott Shell},
+ title =   {Coarse-grained models using local-density potentials optimized with the relative entropy: Application to implicit solvation},
+ journal = {J.~Chem.~Phys.},
+ year =    2016,
+ DOI = doi.org/10.1063/1.4958629}
+
+@Article{Sanyal18,
+ author =  {T.Sanyal and M.Scott Shell},
+ title =   {Transferable coarse-grained models of liquid-liquid equilibrium using local density potentials optimized with the relative entropy},
+ journal = {J.~Phys.~Chem. B},
+ year =    2018,
+ DOI = doi.org/10.1021/acs.jpcb.7b12446}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187)
+  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 15.25
+  ghost atom cutoff = 15.25
+  binsize = 7.625, bins = 4 4 18
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair table, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+  (2) pair local/density, perpetual, copy from (1)
+      attributes: half, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 8.754 | 8.754 | 8.754 Mbytes
+Temp KinEng PotEng TotEng E_bond E_angle E_dihed E_vdwl 
+         300    1233.1611    2374.6749     3607.836            0            0            0    2374.6749 
+         300    1233.1611    985.54829    2218.7094            0            0            0    985.54829 
+         300    1233.1611    962.66036    2195.8215            0            0            0    962.66036 
+Loop time of 0.812343 on 1 procs for 134 steps with 1380 atoms
+
+99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+Minimization stats:
+  Stopping criterion = energy tolerance
+  Energy initial, next-to-last, final = 
+      2374.67491482358   962.664796664787   962.660357218268
+  Force two-norm initial, final = 263.77519 15.741017
+  Force max component initial, final = 22.412654 7.9360139
+  Final line search alpha, max atom move = 0.014975513 0.11884588
+  Iterations, force evaluations = 134 240
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.78539    | 0.78539    | 0.78539    |   0.0 | 96.68
+Bond    | 2.0149e-05 | 2.0149e-05 | 2.0149e-05 |   0.0 |  0.00
+Neigh   | 0.016759   | 0.016759   | 0.016759   |   0.0 |  2.06
+Comm    | 0.0045     | 0.0045     | 0.0045     |   0.0 |  0.55
+Output  | 2.9402e-05 | 2.9402e-05 | 2.9402e-05 |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 0.005647   |            |       |  0.70
+
+Nlocal:        1380.00 ave        1380 max        1380 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:        5832.00 ave        5832 max        5832 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:        78165.0 ave       78165 max       78165 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 78165
+Ave neighs/atom = 56.641304
+Ave special neighs/atom = 0.0000000
+Neighbor list builds = 5
+Dangerous builds = 0
+
+# Set up integration parameters
+fix             timeintegration all nve
+fix             thermostat all langevin  3.0000e+02  3.0000e+02  1.0000e+02 81890
+
+# Equilibration (for realistic results, run for 5000000 steps)
+reset_timestep  0
+run             5000
+  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+WARNING: Fix recenter should come after all other integration fixes (src/fix_recenter.cpp:133)
+Per MPI rank memory allocation (min/avg/max) = 7.629 | 7.629 | 7.629 Mbytes
+Temp KinEng PotEng TotEng E_bond E_angle E_dihed E_vdwl 
+         300    1233.1611    962.66036    2195.8215            0            0            0    962.66036 
+    253.1913    1040.7522     1803.711    2844.4633            0            0            0     1803.711 
+   290.31049     1193.332    2059.0637    3252.3958            0            0            0    2059.0637 
+   299.30778    1230.3157     2140.226    3370.5417            0            0            0     2140.226 
+   309.81524     1273.507    2178.3782    3451.8853            0            0            0    2178.3782 
+   299.79526    1232.3195    2229.9248    3462.2444            0            0            0    2229.9248 
+   299.24909    1230.0745    2260.7129    3490.7874            0            0            0    2260.7129 
+    299.5898     1231.475    2244.2384    3475.7134            0            0            0    2244.2384 
+   297.81223    1224.1682      2320.27    3544.4382            0            0            0      2320.27 
+   301.53975    1239.4903    2277.0431    3516.5334            0            0            0    2277.0431 
+   292.00572    1200.3003    2292.3073    3492.6076            0            0            0    2292.3073 
+   309.19709    1270.9661    2303.6055    3574.5716            0            0            0    2303.6055 
+   297.54933    1223.0876     2304.127    3527.2146            0            0            0     2304.127 
+   303.48106    1247.4702    2303.5673    3551.0375            0            0            0    2303.5673 
+   296.46047    1218.6118    2256.1591    3474.7709            0            0            0    2256.1591 
+    299.4835     1231.038    2280.0452    3511.0832            0            0            0    2280.0452 
+   306.25958    1258.8914    2307.9795    3566.8709            0            0            0    2307.9795 
+   304.67335    1252.3711    2284.8252    3537.1963            0            0            0    2284.8252 
+   298.33637    1226.3227    2289.8499    3516.1726            0            0            0    2289.8499 
+    303.1338    1246.0427    2342.2148    3588.2575            0            0            0    2342.2148 
+   305.86051     1257.251    2341.0106    3598.2616            0            0            0    2341.0106 
+   297.75418    1223.9296    2303.5613    3527.4909            0            0            0    2303.5613 
+   296.79348    1219.9806    2327.5207    3547.5013            0            0            0    2327.5207 
+   307.25403    1262.9791    2288.4219     3551.401            0            0            0    2288.4219 
+   301.26976    1238.3805    2291.2465     3529.627            0            0            0    2291.2465 
+   297.17249    1221.5385    2283.3926    3504.9311            0            0            0    2283.3926 
+   313.99072    1290.6705    2293.9661    3584.6366            0            0            0    2293.9661 
+   301.70804    1240.1821    2331.1694    3571.3515            0            0            0    2331.1694 
+   300.62599    1235.7343    2325.4367     3561.171            0            0            0    2325.4367 
+   292.13495    1200.8316     2315.631    3516.4626            0            0            0     2315.631 
+    313.9981    1290.7008    2286.0536    3576.7545            0            0            0    2286.0536 
+   300.25311    1234.2015    2324.2379    3558.4394            0            0            0    2324.2379 
+    309.3746    1271.6958    2322.2298    3593.9256            0            0            0    2322.2298 
+   300.23041    1234.1082    2332.7521    3566.8603            0            0            0    2332.7521 
+   302.97054    1245.3716    2303.1689    3548.5405            0            0            0    2303.1689 
+   294.77155    1211.6694    2334.5087    3546.1781            0            0            0    2334.5087 
+   296.81476    1220.0681    2322.5932    3542.6613            0            0            0    2322.5932 
+   301.83238    1240.6932    2345.4841    3586.1773            0            0            0    2345.4841 
+    295.0399    1212.7724    2312.3889    3525.1614            0            0            0    2312.3889 
+   300.73565     1236.185    2338.8384    3575.0235            0            0            0    2338.8384 
+   303.02264    1245.5858    2310.0868    3555.6726            0            0            0    2310.0868 
+   302.86404    1244.9339    2332.2001     3577.134            0            0            0    2332.2001 
+   293.77916    1207.5901    2293.2799    3500.8701            0            0            0    2293.2799 
+   299.30072    1230.2867    2317.5065    3547.7933            0            0            0    2317.5065 
+   311.05029    1278.5837    2311.0476    3589.6313            0            0            0    2311.0476 
+   293.25646    1205.4416    2314.7398    3520.1814            0            0            0    2314.7398 
+   310.49018    1276.2814    2337.4909    3613.7723            0            0            0    2337.4909 
+   302.37336    1242.9169    2340.3197    3583.2366            0            0            0    2340.3197 
+   297.06862    1221.1116    2323.9136    3545.0252            0            0            0    2323.9136 
+   300.54817    1235.4144    2315.2405    3550.6549            0            0            0    2315.2405 
+   309.10643    1270.5934    2333.1848    3603.7783            0            0            0    2333.1848 
+Loop time of 15.2696 on 1 procs for 5000 steps with 1380 atoms
+
+Performance: 56.583 ns/day, 0.424 hours/ns, 327.447 timesteps/s
+99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 14.432     | 14.432     | 14.432     |   0.0 | 94.51
+Bond    | 0.00032375 | 0.00032375 | 0.00032375 |   0.0 |  0.00
+Neigh   | 0.41541    | 0.41541    | 0.41541    |   0.0 |  2.72
+Comm    | 0.0975     | 0.0975     | 0.0975     |   0.0 |  0.64
+Output  | 0.0013044  | 0.0013044  | 0.0013044  |   0.0 |  0.01
+Modify  | 0.30336    | 0.30336    | 0.30336    |   0.0 |  1.99
+Other   |            | 0.01973    |            |       |  0.13
+
+Nlocal:        1380.00 ave        1380 max        1380 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:        5843.00 ave        5843 max        5843 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:        76949.0 ave       76949 max       76949 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 76949
+Ave neighs/atom = 55.760145
+Ave special neighs/atom = 0.0000000
+Neighbor list builds = 121
+Dangerous builds = 1
+
+# Turn off recentering during production phase
+unfix recentering
+
+# Setup trajectory output
+dump            myDump all custom 100 benzene_water.lammpstrj.gz id type x y z element
+dump_modify     myDump element B W
+dump_modify     myDump sort id
+
+# Production (for realistic results, run for 10000000 steps)
+reset_timestep  0
+run             1000
+  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 9.022 | 9.022 | 9.022 Mbytes
+Temp KinEng PotEng TotEng E_bond E_angle E_dihed E_vdwl 
+   309.10643    1270.5934    2333.1848    3603.7783            0            0            0    2333.1848 
+   300.84572    1236.6375    2331.3493    3567.9868            0            0            0    2331.3493 
+   300.90599    1236.8852    2337.6775    3574.5627            0            0            0    2337.6775 
+   302.77895    1244.5841    2341.7778     3586.362            0            0            0    2341.7778 
+   291.66639    1198.9055    2320.3512    3519.2567            0            0            0    2320.3512 
+    298.7003    1227.8187    2292.8195    3520.6382            0            0            0    2292.8195 
+   301.11163    1237.7305     2310.017    3547.7475            0            0            0     2310.017 
+   305.22515    1254.6393    2315.1355    3569.7748            0            0            0    2315.1355 
+   295.15921    1213.2629     2310.184    3523.4468            0            0            0     2310.184 
+    299.2024    1229.8826    2332.2118    3562.0943            0            0            0    2332.2118 
+   302.80078    1244.6738    2320.3763    3565.0502            0            0            0    2320.3763 
+Loop time of 3.07208 on 1 procs for 1000 steps with 1380 atoms
+
+Performance: 56.249 ns/day, 0.427 hours/ns, 325.512 timesteps/s
+99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 2.8993     | 2.8993     | 2.8993     |   0.0 | 94.37
+Bond    | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 |   0.0 |  0.00
+Neigh   | 0.083502   | 0.083502   | 0.083502   |   0.0 |  2.72
+Comm    | 0.019967   | 0.019967   | 0.019967   |   0.0 |  0.65
+Output  | 0.012268   | 0.012268   | 0.012268   |   0.0 |  0.40
+Modify  | 0.052801   | 0.052801   | 0.052801   |   0.0 |  1.72
+Other   |            | 0.004203   |            |       |  0.14
+
+Nlocal:        1380.00 ave        1380 max        1380 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:        5860.00 ave        5860 max        5860 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:        77055.0 ave       77055 max       77055 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 77055
+Ave neighs/atom = 55.836957
+Ave special neighs/atom = 0.0000000
+Neighbor list builds = 24
+Dangerous builds = 0
+
+
+Total wall time: 0:00:19
diff --git a/examples/PACKAGES/local_density/benzene_water/log.27Oct21.benzene_water.g++.4 b/examples/PACKAGES/local_density/benzene_water/log.27Oct21.benzene_water.g++.4
new file mode 100644
index 0000000000..f841181777
--- /dev/null
+++ b/examples/PACKAGES/local_density/benzene_water/log.27Oct21.benzene_water.g++.4
@@ -0,0 +1,299 @@
+LAMMPS (27 Oct 2021)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# LAMMPS input file for 26.5% benzene mole fraction solution
+# with 380 benzene and 1000 water molecules,
+# using all possible local density potentials
+# between benzene and water
+#
+# Author: Tanmoy Sanyal, Shell Group, UC Santa Barbara
+#
+# Refer: Sanyal and Shell, JPC-B, 2018, 122 (21), 5678-5693
+
+
+
+# Initialize simulation box
+dimension       3
+boundary        p p p
+units           real
+atom_style      molecular
+
+# Set potential styles
+pair_style      hybrid/overlay table spline 500 local/density
+
+# Read molecule data and set initial velocities
+read_data       benzene_water.data
+Reading data file ...
+  orthogonal box = (-12.865000 -12.865000 -64.829000) to (12.865000 12.865000 64.829000)
+  1 by 1 by 4 MPI processor grid
+  reading atoms ...
+  1380 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.007 seconds
+velocity        all create  3.0000e+02 16611 rot yes dist gaussian
+
+# Assign potentials
+pair_coeff          1     1    table          benzene_water.pair.table      PairBB
+WARNING: 33 of 500 force values in table PairBB are inconsistent with -dE/dr.
+WARNING:  Should only be flagged at inflection points (src/pair_table.cpp:465)
+WARNING: 150 of 500 distance values in table 1e-06 with relative error
+WARNING:  over PairBB to re-computed values (src/pair_table.cpp:473)
+pair_coeff          1     2    table          benzene_water.pair.table      PairWW
+WARNING: 61 of 500 force values in table PairWW are inconsistent with -dE/dr.
+WARNING:  Should only be flagged at inflection points (src/pair_table.cpp:465)
+WARNING: 90 of 500 distance values in table 1e-06 with relative error
+WARNING:  over PairWW to re-computed values (src/pair_table.cpp:473)
+pair_coeff          2     2    table          benzene_water.pair.table      PairBW
+WARNING: 108 of 500 force values in table PairBW are inconsistent with -dE/dr.
+WARNING:  Should only be flagged at inflection points (src/pair_table.cpp:465)
+WARNING: 135 of 500 distance values in table 1e-06 with relative error
+WARNING:  over PairBW to re-computed values (src/pair_table.cpp:473)
+pair_coeff          *     *    local/density  benzene_water.localdensity.table
+
+# Recentering during minimization and equilibration
+fix recentering all recenter 0.0 0.0 0.0 units box
+
+# Thermostat & time integration
+timestep        2.0
+thermo          100
+thermo_style    custom temp ke pe etotal ebond eangle edihed evdwl
+
+# Minimization
+minimize        1.e-4 0.0 10000 10000
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- pair_style  local/density  command:
+
+@Article{Sanyal16,
+ author =  {T.Sanyal and M.Scott Shell},
+ title =   {Coarse-grained models using local-density potentials optimized with the relative entropy: Application to implicit solvation},
+ journal = {J.~Chem.~Phys.},
+ year =    2016,
+ DOI = doi.org/10.1063/1.4958629}
+
+@Article{Sanyal18,
+ author =  {T.Sanyal and M.Scott Shell},
+ title =   {Transferable coarse-grained models of liquid-liquid equilibrium using local density potentials optimized with the relative entropy},
+ journal = {J.~Phys.~Chem. B},
+ year =    2018,
+ DOI = doi.org/10.1021/acs.jpcb.7b12446}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187)
+  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 15.25
+  ghost atom cutoff = 15.25
+  binsize = 7.625, bins = 4 4 18
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair table, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+  (2) pair local/density, perpetual, copy from (1)
+      attributes: half, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 8.441 | 8.589 | 8.688 Mbytes
+Temp KinEng PotEng TotEng E_bond E_angle E_dihed E_vdwl 
+         300    1233.1611    2374.6749     3607.836            0            0            0    2374.6749 
+         300    1233.1611    1024.8113    2257.9724            0            0            0    1024.8113 
+Loop time of 0.240559 on 4 procs for 74 steps with 1380 atoms
+
+98.5% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+Minimization stats:
+  Stopping criterion = energy tolerance
+  Energy initial, next-to-last, final = 
+      2374.67491482358   1024.89407898645   1024.81130011575
+  Force two-norm initial, final = 263.77519 20.459697
+  Force max component initial, final = 22.412654 8.6082349
+  Final line search alpha, max atom move = 0.027790997 0.23923143
+  Iterations, force evaluations = 74 118
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.15928    | 0.1873     | 0.22814    |   6.5 | 77.86
+Bond    | 3.857e-06  | 4.4012e-06 | 5.496e-06  |   0.0 |  0.00
+Neigh   | 0.00064142 | 0.0028761  | 0.0058864  |   4.2 |  1.20
+Comm    | 0.0040776  | 0.039595   | 0.074187   |  12.6 | 16.46
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 0.01078    |            |       |  4.48
+
+Nlocal:        345.000 ave         664 max         147 min
+Histogram: 2 0 0 0 0 1 0 0 0 1
+Nghost:        2850.50 ave        4438 max        1208 min
+Histogram: 1 0 0 1 0 0 1 0 0 1
+Neighs:        19377.5 ave       37718 max        7456 min
+Histogram: 2 0 0 0 0 1 0 0 0 1
+
+Total # of neighbors = 77510
+Ave neighs/atom = 56.166667
+Ave special neighs/atom = 0.0000000
+Neighbor list builds = 3
+Dangerous builds = 0
+
+# Set up integration parameters
+fix             timeintegration all nve
+fix             thermostat all langevin  3.0000e+02  3.0000e+02  1.0000e+02 81890
+
+# Equilibration (for realistic results, run for 5000000 steps)
+reset_timestep  0
+run             5000
+  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+WARNING: Fix recenter should come after all other integration fixes (src/fix_recenter.cpp:133)
+Per MPI rank memory allocation (min/avg/max) = 7.316 | 7.465 | 7.563 Mbytes
+Temp KinEng PotEng TotEng E_bond E_angle E_dihed E_vdwl 
+         300    1233.1611    1024.8113    2257.9724            0            0            0    1024.8113 
+   263.61917    1083.6164     1866.745    2950.3614            0            0            0     1866.745 
+    296.0253     1216.823    2122.8463    3339.6692            0            0            0    2122.8463 
+   301.93846    1241.1292    2172.9802    3414.1095            0            0            0    2172.9802 
+    293.9491    1208.2887    2205.4892    3413.7779            0            0            0    2205.4892 
+   286.33795    1177.0027    2204.8908    3381.8935            0            0            0    2204.8908 
+   295.48217    1214.5904    2230.8849    3445.4753            0            0            0    2230.8849 
+   293.88908    1208.0419    2218.7563    3426.7982            0            0            0    2218.7563 
+   295.13798    1213.1756    2277.4515    3490.6271            0            0            0    2277.4515 
+   290.39538     1193.681    2273.4385    3467.1195            0            0            0    2273.4385 
+   297.56782    1223.1635    2268.7182    3491.8817            0            0            0    2268.7182 
+   306.45578    1259.6978    2289.1507    3548.8486            0            0            0    2289.1507 
+   308.54582     1268.289    2284.8514    3553.1404            0            0            0    2284.8514 
+   302.17353    1242.0955    2262.5577    3504.6532            0            0            0    2262.5577 
+   295.30087    1213.8452    2315.8853    3529.7305            0            0            0    2315.8853 
+   308.59197    1268.4787    2291.8314    3560.3101            0            0            0    2291.8314 
+   297.75618    1223.9378    2287.2003    3511.1381            0            0            0    2287.2003 
+   303.43395    1247.2765    2297.7158    3544.9923            0            0            0    2297.7158 
+   307.16233    1262.6021    2255.9769    3518.5791            0            0            0    2255.9769 
+   301.34428    1238.6868     2284.416    3523.1028            0            0            0     2284.416 
+   295.43209    1214.3846    2294.1043    3508.4889            0            0            0    2294.1043 
+   287.86904    1183.2963    2257.0204    3440.3168            0            0            0    2257.0204 
+    297.2661    1221.9233    2251.4194    3473.3428            0            0            0    2251.4194 
+   298.90221    1228.6486     2261.834    3490.4826            0            0            0     2261.834 
+   288.07202    1184.1307    2284.1918    3468.3225            0            0            0    2284.1918 
+   300.41201    1234.8547    2303.9573     3538.812            0            0            0    2303.9573 
+   283.91279     1167.034    2329.7936    3496.8277            0            0            0    2329.7936 
+   297.27507    1221.9602    2337.0516    3559.0118            0            0            0    2337.0516 
+   296.22263    1217.6341    2335.6424    3553.2765            0            0            0    2335.6424 
+   296.13784    1217.2856    2364.7034     3581.989            0            0            0    2364.7034 
+   308.17642    1266.7706    2320.2753    3587.0459            0            0            0    2320.2753 
+   310.26592    1275.3596    2301.9318    3577.2914            0            0            0    2301.9318 
+   292.97391    1204.2801    2289.8116    3494.0917            0            0            0    2289.8116 
+   294.81231    1211.8369    2315.0388    3526.8757            0            0            0    2315.0388 
+   298.66155    1227.6594    2317.2844    3544.9437            0            0            0    2317.2844 
+   302.77939    1244.5859    2301.2063    3545.7922            0            0            0    2301.2063 
+   291.47597    1198.1228    2285.1757    3483.2985            0            0            0    2285.1757 
+   286.19045    1176.3964    2265.2665    3441.6629            0            0            0    2265.2665 
+   295.58144    1214.9984    2272.3165     3487.315            0            0            0    2272.3165 
+   283.86988    1166.8577    2320.6142    3487.4719            0            0            0    2320.6142 
+    300.0576    1233.3979    2330.8962    3564.2941            0            0            0    2330.8962 
+   299.86413    1232.6026    2321.2281    3553.8308            0            0            0    2321.2281 
+   292.79017    1203.5248    2334.2308    3537.7557            0            0            0    2334.2308 
+    291.5027    1198.2327    2335.2119    3533.4446            0            0            0    2335.2119 
+   299.55471    1231.3307    2332.5216    3563.8524            0            0            0    2332.5216 
+   293.29613    1205.6046    2295.3263    3500.9309            0            0            0    2295.3263 
+   303.13151    1246.0333    2310.0548    3556.0881            0            0            0    2310.0548 
+   298.83954     1228.391    2297.3117    3525.7027            0            0            0    2297.3117 
+   297.44775      1222.67    2307.2483    3529.9183            0            0            0    2307.2483 
+   309.59874    1272.6171    2309.2439     3581.861            0            0            0    2309.2439 
+   307.47844    1263.9015     2274.998    3538.8995            0            0            0     2274.998 
+Loop time of 11.2235 on 4 procs for 5000 steps with 1380 atoms
+
+Performance: 76.982 ns/day, 0.312 hours/ns, 445.495 timesteps/s
+98.5% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 7.1444     | 8.5074     | 10.534     |  44.9 | 75.80
+Bond    | 0.00017048 | 0.00020672 | 0.00030488 |   0.0 |  0.00
+Neigh   | 0.026174   | 0.12108    | 0.26052    |  28.2 |  1.08
+Comm    | 0.21788    | 1.8597     | 3.3375     |  81.2 | 16.57
+Output  | 0.0008989  | 0.0069895  | 0.021647   |  10.2 |  0.06
+Modify  | 0.19418    | 0.7044     | 2.1378     |  98.6 |  6.28
+Other   |            | 0.02368    |            |       |  0.21
+
+Nlocal:        345.000 ave         678 max         148 min
+Histogram: 2 0 0 0 1 0 0 0 0 1
+Nghost:        2854.25 ave        4464 max        1181 min
+Histogram: 1 0 0 1 0 0 1 0 0 1
+Neighs:        19366.8 ave       38533 max        7481 min
+Histogram: 2 0 0 0 0 1 0 0 0 1
+
+Total # of neighbors = 77467
+Ave neighs/atom = 56.135507
+Ave special neighs/atom = 0.0000000
+Neighbor list builds = 121
+Dangerous builds = 1
+
+# Turn off recentering during production phase
+unfix recentering
+
+# Setup trajectory output
+dump            myDump all custom 100 benzene_water.lammpstrj.gz id type x y z element
+dump_modify     myDump element B W
+dump_modify     myDump sort id
+
+# Production (for realistic results, run for 10000000 steps)
+reset_timestep  0
+run             1000
+  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 8.640 | 8.791 | 8.894 Mbytes
+Temp KinEng PotEng TotEng E_bond E_angle E_dihed E_vdwl 
+   307.47844    1263.9015     2274.998    3538.8995            0            0            0     2274.998 
+   309.46142    1272.0526    2274.8499    3546.9026            0            0            0    2274.8499 
+   300.70977    1236.0787    2301.0588    3537.1374            0            0            0    2301.0588 
+   300.53659    1235.3668    2316.1008    3551.4675            0            0            0    2316.1008 
+   300.48582    1235.1581    2296.3009     3531.459            0            0            0    2296.3009 
+    299.2618    1230.1267    2325.7501    3555.8768            0            0            0    2325.7501 
+   303.00905    1245.5299    2321.8238    3567.3537            0            0            0    2321.8238 
+   300.07018    1233.4496    2339.2833    3572.7329            0            0            0    2339.2833 
+   304.20292    1250.4374    2353.1018    3603.5392            0            0            0    2353.1018 
+   304.19487    1250.4043    2334.5087     3584.913            0            0            0    2334.5087 
+   294.24283    1209.4961    2335.0535    3544.5496            0            0            0    2335.0535 
+Loop time of 2.90512 on 4 procs for 1000 steps with 1380 atoms
+
+Performance: 59.481 ns/day, 0.403 hours/ns, 344.220 timesteps/s
+98.4% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.8627     | 2.2082     | 2.7289     |  22.6 | 76.01
+Bond    | 4.042e-05  | 5.3677e-05 | 8.4044e-05 |   0.0 |  0.00
+Neigh   | 0.0066184  | 0.030172   | 0.064523   |  13.9 |  1.04
+Comm    | 0.05914    | 0.51145    | 0.86887    |  40.7 | 17.61
+Output  | 0.0057814  | 0.0073478  | 0.011158   |   2.6 |  0.25
+Modify  | 0.0085337  | 0.020869   | 0.042248   |   9.4 |  0.72
+Other   |            | 0.127      |            |       |  4.37
+
+Nlocal:        345.000 ave         682 max         147 min
+Histogram: 2 0 0 0 1 0 0 0 0 1
+Nghost:        2836.25 ave        4427 max        1175 min
+Histogram: 1 0 0 1 0 0 1 0 0 1
+Neighs:        19249.8 ave       38683 max        7433 min
+Histogram: 2 0 0 0 1 0 0 0 0 1
+
+Total # of neighbors = 76999
+Ave neighs/atom = 55.796377
+Ave special neighs/atom = 0.0000000
+Neighbor list builds = 23
+Dangerous builds = 0
+
+
+Total wall time: 0:00:14
diff --git a/examples/PACKAGES/local_density/methanol_implicit_water/methanol_implicit_water.in b/examples/PACKAGES/local_density/methanol_implicit_water/in.methanol_implicit_water
similarity index 100%
rename from examples/PACKAGES/local_density/methanol_implicit_water/methanol_implicit_water.in
rename to examples/PACKAGES/local_density/methanol_implicit_water/in.methanol_implicit_water
diff --git a/examples/PACKAGES/local_density/methanol_implicit_water/log.04Sep19.g++.1 b/examples/PACKAGES/local_density/methanol_implicit_water/log.04Sep19.g++.1
deleted file mode 100644
index 618e994946..0000000000
--- a/examples/PACKAGES/local_density/methanol_implicit_water/log.04Sep19.g++.1
+++ /dev/null
@@ -1,226 +0,0 @@
-LAMMPS (7 Aug 2019)
-# LAMMPS input file for 50.0% methanol mole fraction solution
-# with 2500 methanol molecules in implicit water.
-#
-#
-# Author: David Rosenberger, van der Vegt Group, TU Darmstadt
-#
-# Refer: Rosenberger, Sanyal, Shell, van der Vegt, J. Chem. Theory Comput. 15, 2881-2895 (2019)
-
-
-# Initialize simulation box
-dimension       3
-boundary        p p p
-units           real
-atom_style      molecular
-
-# Set potential styles
-pair_style      hybrid/overlay table spline 500 local/density
-
-# Read molecule data and set initial velocities
-read_data       methanol_implicit_water.data
-  orthogonal box = (-31.123 -31.123 -31.123) to (31.123 31.123 31.123)
-  2 by 2 by 2 MPI processor grid
-  reading atoms ...
-  2500 atoms
-  0 = max # of 1-2 neighbors
-  0 = max # of 1-3 neighbors
-  0 = max # of 1-4 neighbors
-  1 = max # of special neighbors
-  special bonds CPU = 0.00063014 secs
-  read_data CPU = 0.00599909 secs
-velocity        all create  3.0000e+02 12142 rot yes dist gaussian
-
-# Assign potentials
-pair_coeff          1     1 table         methanol_implicit_water.pair.table PairMM
-WARNING: 93 of 500 force values in table are inconsistent with -dE/dr.
-  Should only be flagged at inflection points (../pair_table.cpp:483)
-WARNING: 254 of 500 distance values in table with relative error
-  over 1e-06 to re-computed values (../pair_table.cpp:492)
-pair_coeff          *     * local/density methanol_implicit_water.localdensity.table
-
-
-
-
-#Recentering during minimization and equilibration
-fix recentering all recenter 0.0 0.0 0.0 units box
-
-#Thermostat & time integration
-timestep        1.0
-thermo          100
-thermo_style    custom etotal ke pe temp evdwl
-
-#minimization
-minimize        1.e-4 0.0 1000 1000
-WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168)
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 17
-  ghost atom cutoff = 17
-  binsize = 8.5, bins = 8 8 8
-  2 neighbor lists, perpetual/occasional/extra = 2 0 0
-  (1) pair table, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-  (2) pair local/density, perpetual, copy from (1)
-      attributes: half, newton on
-      pair build: copy
-      stencil: none
-      bin: none
-Per MPI rank memory allocation (min/avg/max) = 7.411 | 7.411 | 7.412 Mbytes
-TotEng KinEng PotEng Temp E_vdwl 
-   1470.3564    2234.7133   -764.35689          300   -764.35689 
-   46.496766    2234.7133   -2188.2165          300   -2188.2165 
-   7.9030246    2234.7133   -2226.8103          300   -2226.8103 
-Loop time of 0.463996 on 8 procs for 121 steps with 2500 atoms
-
-91.4% CPU use with 8 MPI tasks x no OpenMP threads
-
-Minimization stats:
-  Stopping criterion = linesearch alpha is zero
-  Energy initial, next-to-last, final = 
-        -764.356892369     -2227.85589084     -2226.81026984
-  Force two-norm initial, final = 134.911 3.83896
-  Force max component initial, final = 14.1117 1.07422
-  Final line search alpha, max atom move = 5.06747e-10 5.44356e-10
-  Iterations, force evaluations = 121 154
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.41442    | 0.41976    | 0.42434    |   0.5 | 90.47
-Bond    | 1.1683e-05 | 2.0713e-05 | 3.5048e-05 |   0.0 |  0.00
-Neigh   | 0.0084722  | 0.0090862  | 0.010038   |   0.5 |  1.96
-Comm    | 0.022712   | 0.028157   | 0.034072   |   1.9 |  6.07
-Output  | 3.1948e-05 | 3.6925e-05 | 6.6996e-05 |   0.0 |  0.01
-Modify  | 0          | 0          | 0          |   0.0 |  0.00
-Other   |            | 0.006937   |            |       |  1.50
-
-Nlocal:    312.5 ave 333 max 299 min
-Histogram: 2 2 0 0 1 0 2 0 0 1
-Nghost:    2546 ave 2580 max 2517 min
-Histogram: 1 1 0 3 0 1 0 0 0 2
-Neighs:    33215.4 ave 37251 max 29183 min
-Histogram: 1 0 0 1 2 2 0 1 0 1
-
-Total # of neighbors = 265723
-Ave neighs/atom = 106.289
-Ave special neighs/atom = 0
-Neighbor list builds = 6
-Dangerous builds = 0
-
-#set up integration parameters
-fix             timeintegration all nve
-fix             thermostat all langevin  3.0000e+02  3.0000e+02  1.0000e+02 59915
-
-#Equilibration (for realistic results, run for 2000000  steps)
-reset_timestep  0
-thermo          200
-thermo_style    custom etotal ke pe temp evdwl
-
-#run equilibration
-run             2000
-WARNING: Fix recenter should come after all other integration fixes (../fix_recenter.cpp:131)
-Per MPI rank memory allocation (min/avg/max) = 6.286 | 6.286 | 6.287 Mbytes
-TotEng KinEng PotEng Temp E_vdwl 
-   177.26822    2234.7133   -2057.4451          300   -2057.4451 
-   736.24287    2151.2608   -1415.0179    288.79688   -1415.0179 
-   963.07617    2090.6433   -1127.5671    280.65926   -1127.5671 
-   1148.9049    2173.1327   -1024.2279    291.73309   -1024.2279 
-   1303.6409    2279.8586   -976.21767    306.06055   -976.21767 
-     1355.42    2281.0383   -925.61826    306.21892   -925.61826 
-   1394.5206    2276.2093   -881.68863    305.57064   -881.68863 
-   1346.9764    2215.2973   -868.32091     297.3935   -868.32091 
-   1381.3654    2248.8061   -867.44063    301.89189   -867.44063 
-   1315.8059    2189.3193   -873.51332    293.90606   -873.51332 
-   1314.4456    2209.7431   -895.29752    296.64787   -895.29752 
-Loop time of 6.38989 on 8 procs for 2000 steps with 2500 atoms
-
-Performance: 27.043 ns/day, 0.887 hours/ns, 312.994 timesteps/s
-80.5% CPU use with 8 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 5.2693     | 5.3572     | 5.457      |   2.1 | 83.84
-Bond    | 0.00028825 | 0.00033835 | 0.00039148 |   0.0 |  0.01
-Neigh   | 0.0296     | 0.032337   | 0.035071   |   0.9 |  0.51
-Comm    | 0.64679    | 0.73397    | 0.80847    |   5.2 | 11.49
-Output  | 0.00033498 | 0.00051582 | 0.0015228  |   0.0 |  0.01
-Modify  | 0.16395    | 0.18919    | 0.21056    |   3.9 |  2.96
-Other   |            | 0.07636    |            |       |  1.19
-
-Nlocal:    312.5 ave 337 max 295 min
-Histogram: 2 2 0 1 0 0 0 1 1 1
-Nghost:    2551.62 ave 2582 max 2525 min
-Histogram: 2 1 0 0 1 1 1 0 1 1
-Neighs:    33241.8 ave 37659 max 29705 min
-Histogram: 2 0 0 2 2 0 0 0 1 1
-
-Total # of neighbors = 265934
-Ave neighs/atom = 106.374
-Ave special neighs/atom = 0
-Neighbor list builds = 21
-Dangerous builds = 0
-
-#turn off recentering during production run
-unfix recentering
-
-
-#setup trajectory output
-dump            myDump all custom 100 methanol_implicit_water.lammpstrj.gz id type x y z element
-dump_modify     myDump element M
-dump_modify     myDump sort id
-
-#run production (for realistic results, run for 10000000 steps)
-reset_timestep  0
-thermo          1000
-thermo_style    custom etotal ke pe temp  evdwl
-run             10000
-Per MPI rank memory allocation (min/avg/max) = 7.588 | 7.589 | 7.589 Mbytes
-TotEng KinEng PotEng Temp E_vdwl 
-   1442.5428    2209.7431   -767.20027    296.64787   -767.20027 
-   1391.8624    2262.6889   -870.82656     303.7556   -870.82656 
-    1375.914    2244.6176    -868.7036     301.3296    -868.7036 
-   1345.9064    2227.2324   -881.32599    298.99573   -881.32599 
-   1379.2334    2278.1156   -898.88222    305.82657   -898.88222 
-   1389.7928    2255.8062   -866.01341    302.83163   -866.01341 
-   1380.4549    2258.2108   -877.75582    303.15443   -877.75582 
-   1380.8489    2256.9432   -876.09428    302.98426   -876.09428 
-   1326.5151    2225.7408   -899.22577    298.79549   -899.22577 
-   1376.6025    2253.0128   -876.41028    302.45662   -876.41028 
-   1331.0008    2218.1033   -887.10258    297.77019   -887.10258 
-Loop time of 25.4591 on 8 procs for 10000 steps with 2500 atoms
-
-Performance: 33.937 ns/day, 0.707 hours/ns, 392.787 timesteps/s
-89.3% CPU use with 8 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 21.635     | 21.916     | 22.237     |   3.9 | 86.08
-Bond    | 0.0011308  | 0.0013149  | 0.0016932  |   0.5 |  0.01
-Neigh   | 0.14593    | 0.15675    | 0.16667    |   1.9 |  0.62
-Comm    | 1.3789     | 1.7502     | 1.9558     |  13.7 |  6.87
-Output  | 0.34664    | 0.82927    | 1.2013     |  32.8 |  3.26
-Modify  | 0.24904    | 0.25842    | 0.26907    |   1.2 |  1.02
-Other   |            | 0.5475     |            |       |  2.15
-
-Nlocal:    312.5 ave 327 max 298 min
-Histogram: 2 0 0 1 1 0 1 1 1 1
-Nghost:    2575 ave 2601 max 2559 min
-Histogram: 2 0 3 1 0 0 0 0 1 1
-Neighs:    33223.2 ave 35920 max 30303 min
-Histogram: 1 1 1 1 0 1 0 0 0 3
-
-Total # of neighbors = 265786
-Ave neighs/atom = 106.314
-Ave special neighs/atom = 0
-Neighbor list builds = 103
-Dangerous builds = 0
-
-
-Total wall time: 0:00:32
diff --git a/examples/PACKAGES/local_density/methanol_implicit_water/log.27Oct21.methanol_implicit_water.g++.1 b/examples/PACKAGES/local_density/methanol_implicit_water/log.27Oct21.methanol_implicit_water.g++.1
new file mode 100644
index 0000000000..3048264818
--- /dev/null
+++ b/examples/PACKAGES/local_density/methanol_implicit_water/log.27Oct21.methanol_implicit_water.g++.1
@@ -0,0 +1,259 @@
+LAMMPS (27 Oct 2021)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# LAMMPS input file for 50.0% methanol mole fraction solution
+# with 2500 methanol molecules in implicit water.
+#
+#
+# Author: David Rosenberger, van der Vegt Group, TU Darmstadt
+#
+# Refer: Rosenberger, Sanyal, Shell, van der Vegt, J. Chem. Theory Comput. 15, 2881-2895 (2019)
+
+
+# Initialize simulation box
+dimension       3
+boundary        p p p
+units           real
+atom_style      molecular
+
+# Set potential styles
+pair_style      hybrid/overlay table spline 500 local/density
+
+# Read molecule data and set initial velocities
+read_data       methanol_implicit_water.data
+Reading data file ...
+  orthogonal box = (-31.123000 -31.123000 -31.123000) to (31.123000 31.123000 31.123000)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  2500 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.001 seconds
+  read_data CPU = 0.016 seconds
+velocity        all create  3.0000e+02 12142 rot yes dist gaussian
+
+# Assign potentials
+pair_coeff          1     1 table         methanol_implicit_water.pair.table PairMM
+WARNING: 93 of 500 force values in table PairMM are inconsistent with -dE/dr.
+WARNING:  Should only be flagged at inflection points (src/pair_table.cpp:465)
+WARNING: 254 of 500 distance values in table 1e-06 with relative error
+WARNING:  over PairMM to re-computed values (src/pair_table.cpp:473)
+pair_coeff          *     * local/density methanol_implicit_water.localdensity.table
+
+
+
+
+#Recentering during minimization and equilibration
+fix recentering all recenter 0.0 0.0 0.0 units box
+
+#Thermostat & time integration
+timestep        1.0
+thermo          100
+thermo_style    custom etotal ke pe temp evdwl
+
+#minimization
+minimize        1.e-4 0.0 1000 1000
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- pair_style  local/density  command:
+
+@Article{Sanyal16,
+ author =  {T.Sanyal and M.Scott Shell},
+ title =   {Coarse-grained models using local-density potentials optimized with the relative entropy: Application to implicit solvation},
+ journal = {J.~Chem.~Phys.},
+ year =    2016,
+ DOI = doi.org/10.1063/1.4958629}
+
+@Article{Sanyal18,
+ author =  {T.Sanyal and M.Scott Shell},
+ title =   {Transferable coarse-grained models of liquid-liquid equilibrium using local density potentials optimized with the relative entropy},
+ journal = {J.~Phys.~Chem. B},
+ year =    2018,
+ DOI = doi.org/10.1021/acs.jpcb.7b12446}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187)
+  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 17
+  ghost atom cutoff = 17
+  binsize = 8.5, bins = 8 8 8
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair table, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+  (2) pair local/density, perpetual, copy from (1)
+      attributes: half, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 9.535 | 9.535 | 9.535 Mbytes
+TotEng KinEng PotEng Temp E_vdwl 
+   1283.8556    2234.7133   -950.85771          300   -950.85771 
+  -10.187232    2234.7133   -2244.9005          300   -2244.9005 
+  -124.79406    2234.7133   -2359.5074          300   -2359.5074 
+   -126.7619    2234.7133   -2361.4752          300   -2361.4752 
+Loop time of 3.74581 on 1 procs for 205 steps with 2500 atoms
+
+99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+Minimization stats:
+  Stopping criterion = energy tolerance
+  Energy initial, next-to-last, final = 
+     -950.857712502514  -2361.24417962983  -2361.47519428972
+  Force two-norm initial, final = 135.25170 2.8038329
+  Force max component initial, final = 14.083102 1.1154133
+  Final line search alpha, max atom move = 0.16981022 0.18940857
+  Iterations, force evaluations = 205 223
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 3.5678     | 3.5678     | 3.5678     |   0.0 | 95.25
+Bond    | 7.5831e-05 | 7.5831e-05 | 7.5831e-05 |   0.0 |  0.00
+Neigh   | 0.12962    | 0.12962    | 0.12962    |   0.0 |  3.46
+Comm    | 0.019204   | 0.019204   | 0.019204   |   0.0 |  0.51
+Output  | 0.00023948 | 0.00023948 | 0.00023948 |   0.0 |  0.01
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 0.02886    |            |       |  0.77
+
+Nlocal:        2500.00 ave        2500 max        2500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:        6729.00 ave        6729 max        6729 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:        265637.0 ave      265637 max      265637 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 265637
+Ave neighs/atom = 106.25480
+Ave special neighs/atom = 0.0000000
+Neighbor list builds = 11
+Dangerous builds = 0
+
+#set up integration parameters
+fix             timeintegration all nve
+fix             thermostat all langevin  3.0000e+02  3.0000e+02  1.0000e+02 59915
+
+#Equilibration (for realistic results, run for 2000000  steps)
+reset_timestep  0
+thermo          200
+thermo_style    custom etotal ke pe temp evdwl
+
+#run equilibration
+run             2000
+  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+WARNING: Fix recenter should come after all other integration fixes (src/fix_recenter.cpp:133)
+Per MPI rank memory allocation (min/avg/max) = 8.410 | 8.410 | 8.410 Mbytes
+TotEng KinEng PotEng Temp E_vdwl 
+   -126.7619    2234.7133   -2361.4752          300   -2361.4752 
+   517.05047    2015.8636   -1498.8131    270.62043   -1498.8131 
+   931.78263    2135.4332   -1203.6506     286.6721   -1203.6506 
+   1162.6209    2242.1662   -1079.5453    301.00051   -1079.5453 
+   1164.2129    2211.6204   -1047.4075    296.89989   -1047.4075 
+   1258.0085    2286.5942   -1028.5857    306.96477   -1028.5857 
+   1231.1937     2200.814   -969.62032    295.44917   -969.62032 
+   1251.2144    2245.0533   -993.83885     301.3881   -993.83885 
+   1237.2495    2239.8802   -1002.6307    300.69363   -1002.6307 
+   1232.3342    2224.3415   -992.00722    298.60763   -992.00722 
+   1235.3228     2197.191   -961.86817     294.9628   -961.86817 
+Loop time of 23.6478 on 1 procs for 2000 steps with 2500 atoms
+
+Performance: 7.307 ns/day, 3.284 hours/ns, 84.575 timesteps/s
+99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 22.797     | 22.797     | 22.797     |   0.0 | 96.40
+Bond    | 0.00070412 | 0.00070412 | 0.00070412 |   0.0 |  0.00
+Neigh   | 0.2249     | 0.2249     | 0.2249     |   0.0 |  0.95
+Comm    | 0.12259    | 0.12259    | 0.12259    |   0.0 |  0.52
+Output  | 0.00088925 | 0.00088925 | 0.00088925 |   0.0 |  0.00
+Modify  | 0.46447    | 0.46447    | 0.46447    |   0.0 |  1.96
+Other   |            | 0.03711    |            |       |  0.16
+
+Nlocal:        2500.00 ave        2500 max        2500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:        6752.00 ave        6752 max        6752 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:        265940.0 ave      265940 max      265940 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 265940
+Ave neighs/atom = 106.37600
+Ave special neighs/atom = 0.0000000
+Neighbor list builds = 20
+Dangerous builds = 0
+
+#turn off recentering during production run
+unfix recentering
+
+
+#setup trajectory output
+dump            myDump all custom 100 methanol_implicit_water.lammpstrj.gz id type x y z element
+dump_modify     myDump element M
+dump_modify     myDump sort id
+
+#run production (for realistic results, run for 10000000 steps)
+reset_timestep  0
+thermo          1000
+thermo_style    custom etotal ke pe temp  evdwl
+run             10000
+  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 9.918 | 9.918 | 9.918 Mbytes
+TotEng KinEng PotEng Temp E_vdwl 
+   1235.3228     2197.191   -961.86817     294.9628   -961.86817 
+   1289.8463    2236.1425   -946.29622    300.19186   -946.29622 
+   1348.0825    2305.0295   -956.94703    309.43963   -956.94703 
+   1279.5478    2241.1582   -961.61041    300.86521   -961.61041 
+   1231.8597    2201.9591   -970.09949    295.60291   -970.09949 
+   1277.3424    2221.3696   -944.02725    298.20867   -944.02725 
+   1296.0116    2222.0998   -926.08818     298.3067   -926.08818 
+   1266.2849    2206.3727   -940.08782     296.1954   -940.08782 
+   1313.2808    2260.5077   -947.22683    303.46278   -947.22683 
+   1309.3076    2234.3895   -925.08198    299.95654   -925.08198 
+   1275.9792    2221.3037   -945.32449    298.19982   -945.32449 
+Loop time of 67.3224 on 1 procs for 10000 steps with 2500 atoms
+
+Performance: 12.834 ns/day, 1.870 hours/ns, 148.539 timesteps/s
+99.4% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 64.476     | 64.476     | 64.476     |   0.0 | 95.77
+Bond    | 0.0014504  | 0.0014504  | 0.0014504  |   0.0 |  0.00
+Neigh   | 0.71333    | 0.71333    | 0.71333    |   0.0 |  1.06
+Comm    | 0.32846    | 0.32846    | 0.32846    |   0.0 |  0.49
+Output  | 0.46997    | 0.46997    | 0.46997    |   0.0 |  0.70
+Modify  | 1.2336     | 1.2336     | 1.2336     |   0.0 |  1.83
+Other   |            | 0.09996    |            |       |  0.15
+
+Nlocal:        2500.00 ave        2500 max        2500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:        6662.00 ave        6662 max        6662 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:        265774.0 ave      265774 max      265774 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 265774
+Ave neighs/atom = 106.30960
+Ave special neighs/atom = 0.0000000
+Neighbor list builds = 104
+Dangerous builds = 0
+
+
+Total wall time: 0:01:34
diff --git a/examples/PACKAGES/local_density/methanol_implicit_water/log.27Oct21.methanol_implicit_water.g++.4 b/examples/PACKAGES/local_density/methanol_implicit_water/log.27Oct21.methanol_implicit_water.g++.4
new file mode 100644
index 0000000000..9467e7f9bf
--- /dev/null
+++ b/examples/PACKAGES/local_density/methanol_implicit_water/log.27Oct21.methanol_implicit_water.g++.4
@@ -0,0 +1,259 @@
+LAMMPS (27 Oct 2021)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# LAMMPS input file for 50.0% methanol mole fraction solution
+# with 2500 methanol molecules in implicit water.
+#
+#
+# Author: David Rosenberger, van der Vegt Group, TU Darmstadt
+#
+# Refer: Rosenberger, Sanyal, Shell, van der Vegt, J. Chem. Theory Comput. 15, 2881-2895 (2019)
+
+
+# Initialize simulation box
+dimension       3
+boundary        p p p
+units           real
+atom_style      molecular
+
+# Set potential styles
+pair_style      hybrid/overlay table spline 500 local/density
+
+# Read molecule data and set initial velocities
+read_data       methanol_implicit_water.data
+Reading data file ...
+  orthogonal box = (-31.123000 -31.123000 -31.123000) to (31.123000 31.123000 31.123000)
+  1 by 2 by 2 MPI processor grid
+  reading atoms ...
+  2500 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.005 seconds
+velocity        all create  3.0000e+02 12142 rot yes dist gaussian
+
+# Assign potentials
+pair_coeff          1     1 table         methanol_implicit_water.pair.table PairMM
+WARNING: 93 of 500 force values in table PairMM are inconsistent with -dE/dr.
+WARNING:  Should only be flagged at inflection points (src/pair_table.cpp:465)
+WARNING: 254 of 500 distance values in table 1e-06 with relative error
+WARNING:  over PairMM to re-computed values (src/pair_table.cpp:473)
+pair_coeff          *     * local/density methanol_implicit_water.localdensity.table
+
+
+
+
+#Recentering during minimization and equilibration
+fix recentering all recenter 0.0 0.0 0.0 units box
+
+#Thermostat & time integration
+timestep        1.0
+thermo          100
+thermo_style    custom etotal ke pe temp evdwl
+
+#minimization
+minimize        1.e-4 0.0 1000 1000
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- pair_style  local/density  command:
+
+@Article{Sanyal16,
+ author =  {T.Sanyal and M.Scott Shell},
+ title =   {Coarse-grained models using local-density potentials optimized with the relative entropy: Application to implicit solvation},
+ journal = {J.~Chem.~Phys.},
+ year =    2016,
+ DOI = doi.org/10.1063/1.4958629}
+
+@Article{Sanyal18,
+ author =  {T.Sanyal and M.Scott Shell},
+ title =   {Transferable coarse-grained models of liquid-liquid equilibrium using local density potentials optimized with the relative entropy},
+ journal = {J.~Phys.~Chem. B},
+ year =    2018,
+ DOI = doi.org/10.1021/acs.jpcb.7b12446}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187)
+  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 17
+  ghost atom cutoff = 17
+  binsize = 8.5, bins = 8 8 8
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair table, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+  (2) pair local/density, perpetual, copy from (1)
+      attributes: half, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 7.855 | 7.855 | 7.855 Mbytes
+TotEng KinEng PotEng Temp E_vdwl 
+   1283.8556    2234.7133   -950.85771          300   -950.85771 
+  -10.187232    2234.7133   -2244.9005          300   -2244.9005 
+   -124.3661    2234.7133   -2359.0794          300   -2359.0794 
+   -146.7158    2234.7133   -2381.4291          300   -2381.4291 
+Loop time of 0.528503 on 4 procs for 244 steps with 2500 atoms
+
+99.7% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+Minimization stats:
+  Stopping criterion = energy tolerance
+  Energy initial, next-to-last, final = 
+     -950.857712502527   -2381.2294195605  -2381.42909821383
+  Force two-norm initial, final = 135.25170 2.3117934
+  Force max component initial, final = 14.083102 0.60833889
+  Final line search alpha, max atom move = 0.18347073 0.11161238
+  Iterations, force evaluations = 244 278
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.48518    | 0.48843    | 0.49223    |   0.4 | 92.42
+Bond    | 1.0084e-05 | 1.0861e-05 | 1.1483e-05 |   0.0 |  0.00
+Neigh   | 0.018199   | 0.019153   | 0.020036   |   0.5 |  3.62
+Comm    | 0.010229   | 0.014832   | 0.018994   |   2.6 |  2.81
+Output  | 3.7985e-05 | 4.2069e-05 | 5.3874e-05 |   0.0 |  0.01
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 0.006032   |            |       |  1.14
+
+Nlocal:        625.000 ave         638 max         618 min
+Histogram: 2 0 0 0 1 0 0 0 0 1
+Nghost:        3613.75 ave        3640 max        3580 min
+Histogram: 1 0 0 0 1 0 0 0 1 1
+Neighs:        66411.2 ave       70713 max       62416 min
+Histogram: 1 0 1 0 0 0 1 0 0 1
+
+Total # of neighbors = 265645
+Ave neighs/atom = 106.25800
+Ave special neighs/atom = 0.0000000
+Neighbor list builds = 13
+Dangerous builds = 0
+
+#set up integration parameters
+fix             timeintegration all nve
+fix             thermostat all langevin  3.0000e+02  3.0000e+02  1.0000e+02 59915
+
+#Equilibration (for realistic results, run for 2000000  steps)
+reset_timestep  0
+thermo          200
+thermo_style    custom etotal ke pe temp evdwl
+
+#run equilibration
+run             2000
+  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+WARNING: Fix recenter should come after all other integration fixes (src/fix_recenter.cpp:133)
+Per MPI rank memory allocation (min/avg/max) = 6.730 | 6.730 | 6.731 Mbytes
+TotEng KinEng PotEng Temp E_vdwl 
+   -146.7158    2234.7133   -2381.4291          300   -2381.4291 
+   540.68168      2041.44   -1500.7584    274.05395   -1500.7584 
+    945.4949    2163.7509    -1218.256    290.47363    -1218.256 
+   1118.7729    2195.7579    -1076.985    294.77042    -1076.985 
+   1215.0058    2233.2445   -1018.2387    299.80282   -1018.2387 
+   1251.8045    2240.8439   -989.03944      300.823   -989.03944 
+    1206.649    2149.5807   -942.93169    288.57134   -942.93169 
+   1290.6111    2248.3623   -957.75117    301.83231   -957.75117 
+   1312.8944     2219.147   -906.25264     297.9103   -906.25264 
+    1260.002    2211.4176   -951.41561    296.87266   -951.41561 
+   1335.0956    2270.1367   -935.04108    304.75543   -935.04108 
+Loop time of 3.56721 on 4 procs for 2000 steps with 2500 atoms
+
+Performance: 48.441 ns/day, 0.495 hours/ns, 560.663 timesteps/s
+99.8% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 3.3122     | 3.3399     | 3.3633     |   1.0 | 93.63
+Bond    | 7.5941e-05 | 8.062e-05  | 8.7627e-05 |   0.0 |  0.00
+Neigh   | 0.03524    | 0.036666   | 0.037864   |   0.6 |  1.03
+Comm    | 0.080116   | 0.10444    | 0.13373    |   6.1 |  2.93
+Output  | 0.00019977 | 0.00022502 | 0.00029007 |   0.0 |  0.01
+Modify  | 0.077781   | 0.078206   | 0.078752   |   0.1 |  2.19
+Other   |            | 0.007641   |            |       |  0.21
+
+Nlocal:        625.000 ave         637 max         616 min
+Histogram: 1 0 1 0 1 0 0 0 0 1
+Nghost:        3597.25 ave        3610 max        3586 min
+Histogram: 1 0 1 0 0 0 1 0 0 1
+Neighs:        66468.2 ave       69230 max       62721 min
+Histogram: 1 0 0 1 0 0 0 0 0 2
+
+Total # of neighbors = 265873
+Ave neighs/atom = 106.34920
+Ave special neighs/atom = 0.0000000
+Neighbor list builds = 20
+Dangerous builds = 0
+
+#turn off recentering during production run
+unfix recentering
+
+
+#setup trajectory output
+dump            myDump all custom 100 methanol_implicit_water.lammpstrj.gz id type x y z element
+dump_modify     myDump element M
+dump_modify     myDump sort id
+
+#run production (for realistic results, run for 10000000 steps)
+reset_timestep  0
+thermo          1000
+thermo_style    custom etotal ke pe temp  evdwl
+run             10000
+  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 8.071 | 8.071 | 8.071 Mbytes
+TotEng KinEng PotEng Temp E_vdwl 
+   1335.0956    2270.1367   -935.04108    304.75543   -935.04108 
+   1266.2305    2227.2123   -960.98186    298.99303   -960.98186 
+   1304.2289    2238.1343   -933.90544    300.45925   -933.90544 
+   1311.3201    2232.0862    -920.7661    299.64733    -920.7661 
+   1289.9028    2241.3533   -951.45049    300.89139   -951.45049 
+   1314.2234    2244.8514   -930.62797      301.361   -930.62797 
+   1282.2744    2240.6716   -958.39719    300.79987   -958.39719 
+    1239.302    2181.5711    -942.2691    292.86591    -942.2691 
+   1327.0954    2242.6441   -915.54875    301.06468   -915.54875 
+   1334.9799    2239.6841   -904.70423    300.66731   -904.70423 
+   1320.6105    2263.4912   -942.88066     303.8633   -942.88066 
+Loop time of 23.3399 on 4 procs for 10000 steps with 2500 atoms
+
+Performance: 37.018 ns/day, 0.648 hours/ns, 428.451 timesteps/s
+99.5% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 21.343     | 21.606     | 21.766     |   3.7 | 92.57
+Bond    | 0.00045963 | 0.0004817  | 0.0005083  |   0.0 |  0.00
+Neigh   | 0.20708    | 0.22081    | 0.22733    |   1.7 |  0.95
+Comm    | 0.63014    | 0.80326    | 1.0801     |  19.8 |  3.44
+Output  | 0.11791    | 0.14443    | 0.22211    |  11.8 |  0.62
+Modify  | 0.37291    | 0.389      | 0.41719    |   2.7 |  1.67
+Other   |            | 0.1761     |            |       |  0.75
+
+Nlocal:        625.000 ave         636 max         613 min
+Histogram: 1 0 0 0 0 2 0 0 0 1
+Nghost:        3597.00 ave        3613 max        3580 min
+Histogram: 1 0 0 1 0 0 0 1 0 1
+Neighs:        66408.5 ave       69186 max       61728 min
+Histogram: 1 0 0 0 0 0 1 0 1 1
+
+Total # of neighbors = 265634
+Ave neighs/atom = 106.25360
+Ave special neighs/atom = 0.0000000
+Neighbor list builds = 102
+Dangerous builds = 0
+
+
+Total wall time: 0:00:27
diff --git a/src/MANYBODY/pair_local_density.cpp b/src/MANYBODY/pair_local_density.cpp
index 3d4842c34c..26b24d8445 100644
--- a/src/MANYBODY/pair_local_density.cpp
+++ b/src/MANYBODY/pair_local_density.cpp
@@ -811,8 +811,8 @@ void PairLocalDensity::parse_file(char *filename) {
    communication routines
 ------------------------------------------------------------------------- */
 
-int PairLocalDensity::pack_comm(int n, int *list, double *buf,
-                                int /* pbc_flag */, int * /* pbc */) {
+int PairLocalDensity::pack_forward_comm(int n, int *list, double *buf,
+                                        int /* pbc_flag */, int * /* pbc */) {
   int i,j,k;
   int m;
 
@@ -829,7 +829,7 @@ int PairLocalDensity::pack_comm(int n, int *list, double *buf,
 
 /* ---------------------------------------------------------------------- */
 
-void PairLocalDensity::unpack_comm(int n, int first, double *buf) {
+void PairLocalDensity::unpack_forward_comm(int n, int first, double *buf) {
 
   int i,k,m,last;
 
diff --git a/src/MANYBODY/pair_local_density.h b/src/MANYBODY/pair_local_density.h
index ab968bdc4a..ef67d2c084 100644
--- a/src/MANYBODY/pair_local_density.h
+++ b/src/MANYBODY/pair_local_density.h
@@ -39,8 +39,8 @@ class PairLocalDensity : public Pair {
   double init_one(int, int);
   double single(int, int, int, int, double, double, double, double &);
 
-  virtual int pack_comm(int, int *, double *, int, int *);
-  virtual void unpack_comm(int, int, double *);
+  virtual int pack_forward_comm(int, int *, double *, int, int *);
+  virtual void unpack_forward_comm(int, int, double *);
   int pack_reverse_comm(int, int, double *);
   void unpack_reverse_comm(int, int *, double *);
   double memory_usage();

From a85b310e1fab1df8344ea9d35e557da2b6a575e4 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 23 Dec 2021 08:20:47 -0500
Subject: [PATCH 050/488] add missing fclose()

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

diff --git a/src/REAXFF/reaxff_ffield.cpp b/src/REAXFF/reaxff_ffield.cpp
index 6297f4cf94..1700c729de 100644
--- a/src/REAXFF/reaxff_ffield.cpp
+++ b/src/REAXFF/reaxff_ffield.cpp
@@ -583,6 +583,7 @@ namespace ReaxFF {
       } catch (std::exception &e) {
         error->one(FLERR,e.what());
       }
+      fclose(fp);
     }
 
     // broadcast global parameters and allocate list on ranks != 0

From 5a2548a83d5c71ca6c4b48355923bc09c280d273 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 23 Dec 2021 11:36:28 -0500
Subject: [PATCH 051/488] have internal fix/compute ids include the fix id for
 fix reaxff/species

this allows using the fix multiple times
also remove code and warning that checks for multiple fix instances

# Conflicts:
#	src/REAXFF/fix_reaxff_species.cpp
---
 src/REAXFF/fix_reaxff_species.cpp | 55 +++++++++++--------------------
 1 file changed, 20 insertions(+), 35 deletions(-)

diff --git a/src/REAXFF/fix_reaxff_species.cpp b/src/REAXFF/fix_reaxff_species.cpp
index 4fc08975a8..1e0993d08a 100644
--- a/src/REAXFF/fix_reaxff_species.cpp
+++ b/src/REAXFF/fix_reaxff_species.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -62,9 +61,9 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) :
   MPI_Comm_size(world,&nprocs);
   ntypes = atom->ntypes;
 
-  nevery = atoi(arg[3]);
-  nrepeat = atoi(arg[4]);
-  global_freq = nfreq = atoi(arg[5]);
+  nevery = utils::inumeric(FLERR,arg[3],false,lmp);
+  nrepeat = utils::inumeric(FLERR,arg[4],false,lmp);
+  global_freq = nfreq = utils::inumeric(FLERR,arg[5],false,lmp);
 
   comm_forward = 4;
 
@@ -95,15 +94,9 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) :
     rene_flag = 1;
   }
 
-  if (me == 0 && rene_flag) {
-    error->warning(FLERR,"Resetting reneighboring criteria for fix reaxff/species");
-  }
-
-  tmparg = nullptr;
-  memory->create(tmparg,4,4,"reaxff/species:tmparg");
-  strcpy(tmparg[0],arg[3]);
-  strcpy(tmparg[1],arg[4]);
-  strcpy(tmparg[2],arg[5]);
+  if (me == 0 && rene_flag)
+    error->warning(FLERR,"Resetting reneighboring criteria to 'delay {} every {} check no' "
+                   "for fix reaxff/species",neighbor->delay, neighbor->every);
 
   if (me == 0) {
     char *suffix = strrchr(arg[6],'.');
@@ -121,8 +114,7 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) :
     } else fp = fopen(arg[6],"w");
 
     if (!fp)
-      error->one(FLERR,fmt::format("Cannot open fix reaxff/species file {}: "
-                                   "{}",arg[6],utils::getsyserror()));
+      error->one(FLERR,"Cannot open fix reaxff/species file {}: {}",arg[6],utils::getsyserror());
   }
 
   x0 = nullptr;
@@ -169,9 +161,9 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) :
     // set BO cutoff
     if (strcmp(arg[iarg],"cutoff") == 0) {
       if (iarg+4 > narg) error->all(FLERR,"Illegal fix reaxff/species command");
-      itype = atoi(arg[iarg+1]);
-      jtype = atoi(arg[iarg+2]);
-      bo_cut = atof(arg[iarg+3]);
+      itype = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
+      jtype = utils::inumeric(FLERR,arg[iarg+2],false,lmp);
+      bo_cut = utils::numeric(FLERR,arg[iarg+3],false,lmp);
       if (itype > ntypes || jtype > ntypes)
         error->all(FLERR,"Illegal fix reaxff/species command");
       if (itype <= 0 || jtype <= 0)
@@ -201,7 +193,7 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) :
     } else if (strcmp(arg[iarg],"position") == 0) {
       if (iarg+3 > narg) error->all(FLERR,"Illegal fix reaxff/species command");
       posflag = 1;
-      posfreq = atoi(arg[iarg+1]);
+      posfreq = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       if (posfreq < nfreq || (posfreq%nfreq != 0))
         error->all(FLERR,"Illegal fix reaxff/species command");
 
@@ -259,8 +251,8 @@ FixReaxFFSpecies::~FixReaxFFSpecies()
   if (me == 0) fclose(fp);
   if (me == 0 && posflag && multipos_opened) fclose(pos);
 
-  modify->delete_compute("SPECATOM");
-  modify->delete_fix("SPECBOND");
+  modify->delete_compute(fmt::format("SPECATOM_{}",id));
+  modify->delete_fix(fmt::format("SPECBOND_{}",id));
 }
 
 /* ---------------------------------------------------------------------- */
@@ -300,22 +292,16 @@ void FixReaxFFSpecies::init()
   if (nvalid != update->ntimestep)
     nvalid = update->ntimestep+nfreq;
 
-  // check if this fix has been called twice
-  int count = 0;
-  for (int i = 0; i < modify->nfix; i++)
-    if (strcmp(modify->fix[i]->style,"reaxff/species") == 0) count++;
-  if (count > 1 && comm->me == 0)
-    error->warning(FLERR,"More than one fix reaxff/species");
-
   if (!setupflag) {
     // create a compute to store properties
-    modify->add_compute("SPECATOM all SPEC/ATOM q x y z vx vy vz abo01 abo02 abo03 abo04 "
-                        "abo05 abo06 abo07 abo08 abo09 abo10 abo11 abo12 abo13 abo14 "
-                        "abo15 abo16 abo17 abo18 abo19 abo20 abo21 abo22 abo23 abo24");
+    modify->add_compute(fmt::format("SPECATOM_{} all SPEC/ATOM q x y z vx vy vz abo01 abo02 "
+                                    "abo03 abo04 abo05 abo06 abo07 abo08 abo09 abo10 abo11 "
+                                    "abo12 abo13 abo14 abo15 abo16 abo17 abo18 abo19 abo20 "
+                                    "abo21 abo22 abo23 abo24",id));
 
     // create a fix to point to fix_ave_atom for averaging stored properties
-    auto fixcmd = fmt::format("SPECBOND all ave/atom {} {} {}",tmparg[0],tmparg[1],tmparg[2]);
-    for (int i = 1; i < 32; ++i) fixcmd += " c_SPECATOM[" + std::to_string(i) + "]";
+    auto fixcmd = fmt::format("SPECBOND_{} all ave/atom {} {} {}",id,nevery,nrepeat,nfreq);
+    for (int i = 1; i < 32; ++i) fixcmd += fmt::format(" c_SPECATOM_{}[{}]",id,i);
     f_SPECBOND = (FixAveAtom *) modify->add_fix(fixcmd);
     setupflag = 1;
   }
@@ -683,8 +669,7 @@ void FixReaxFFSpecies::OpenPos()
   char *ptr = strchr(filepos,'*');
   *ptr = '\0';
   if (padflag == 0)
-    sprintf(filecurrent,"%s" BIGINT_FORMAT "%s",
-            filepos,ntimestep,ptr+1);
+    sprintf(filecurrent,"%s" BIGINT_FORMAT "%s",filepos,ntimestep,ptr+1);
   else {
     char bif[8],pad[16];
     strcpy(bif,BIGINT_FORMAT);

From 5d8b83a251c76395910a186699663bc20e93bbbb Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 27 Dec 2021 20:30:43 -0500
Subject: [PATCH 052/488] backport GPU package build system updates from
 upstream

---
 cmake/Modules/Packages/GPU.cmake |  4 ++--
 lib/gpu/Makefile.cuda_mps        |  2 +-
 lib/gpu/Makefile.hip             |  2 --
 lib/gpu/Makefile.linux           | 10 +++++-----
 lib/gpu/Makefile.linux_multi     |  4 ++--
 lib/gpu/Makefile.mpi             |  1 +
 lib/gpu/Makefile.serial          | 10 +++++++---
 lib/gpu/Makefile.turing          | 23 -----------------------
 8 files changed, 18 insertions(+), 38 deletions(-)
 create mode 120000 lib/gpu/Makefile.mpi
 delete mode 100644 lib/gpu/Makefile.turing

diff --git a/cmake/Modules/Packages/GPU.cmake b/cmake/Modules/Packages/GPU.cmake
index a57715d294..048c0ed473 100644
--- a/cmake/Modules/Packages/GPU.cmake
+++ b/cmake/Modules/Packages/GPU.cmake
@@ -306,12 +306,12 @@ elseif(GPU_API STREQUAL "HIP")
 
         if(HIP_COMPILER STREQUAL "clang")
           add_custom_command(OUTPUT ${CUBIN_FILE}
-            VERBATIM COMMAND ${HIP_HIPCC_EXECUTABLE} --genco --offload-arch=${HIP_ARCH} -O3 -ffast-math -DUSE_HIP -D_${GPU_PREC_SETTING} -DLAMMPS_${LAMMPS_SIZES} -I${LAMMPS_LIB_SOURCE_DIR}/gpu -o ${CUBIN_FILE} ${CU_CPP_FILE}
+            VERBATIM COMMAND ${HIP_HIPCC_EXECUTABLE} --genco --offload-arch=${HIP_ARCH} -O3 -DUSE_HIP -D_${GPU_PREC_SETTING} -DLAMMPS_${LAMMPS_SIZES} -I${LAMMPS_LIB_SOURCE_DIR}/gpu -o ${CUBIN_FILE} ${CU_CPP_FILE}
             DEPENDS ${CU_CPP_FILE}
             COMMENT "Generating ${CU_NAME}.cubin")
         else()
           add_custom_command(OUTPUT ${CUBIN_FILE}
-            VERBATIM COMMAND ${HIP_HIPCC_EXECUTABLE} --genco -t="${HIP_ARCH}" -f=\"-O3 -ffast-math -DUSE_HIP -D_${GPU_PREC_SETTING} -DLAMMPS_${LAMMPS_SIZES} -I${LAMMPS_LIB_SOURCE_DIR}/gpu\" -o ${CUBIN_FILE} ${CU_CPP_FILE}
+            VERBATIM COMMAND ${HIP_HIPCC_EXECUTABLE} --genco -t="${HIP_ARCH}" -f=\"-O3 -DUSE_HIP -D_${GPU_PREC_SETTING} -DLAMMPS_${LAMMPS_SIZES} -I${LAMMPS_LIB_SOURCE_DIR}/gpu\" -o ${CUBIN_FILE} ${CU_CPP_FILE}
             DEPENDS ${CU_CPP_FILE}
             COMMENT "Generating ${CU_NAME}.cubin")
         endif()
diff --git a/lib/gpu/Makefile.cuda_mps b/lib/gpu/Makefile.cuda_mps
index f52bd07fcf..d7820e4c34 100644
--- a/lib/gpu/Makefile.cuda_mps
+++ b/lib/gpu/Makefile.cuda_mps
@@ -1,5 +1,5 @@
 # /* ----------------------------------------------------------------------
-#  Generic Linux Makefile for CUDA
+#  Generic Linux Makefile for CUDA with the Multi-Process Service (MPS)
 #     - change CUDA_ARCH for your GPU
 # ------------------------------------------------------------------------- */
 
diff --git a/lib/gpu/Makefile.hip b/lib/gpu/Makefile.hip
index a736988596..d5391f7d6b 100644
--- a/lib/gpu/Makefile.hip
+++ b/lib/gpu/Makefile.hip
@@ -39,11 +39,9 @@ HIP_PLATFORM=$(shell $(HIP_PATH)/bin/hipconfig --platform)
 HIP_COMPILER=$(shell $(HIP_PATH)/bin/hipconfig --compiler)
 
 ifeq (hcc,$(HIP_PLATFORM))
-	HIP_OPTS  += -ffast-math
 	# possible values: gfx803,gfx900,gfx906
 	HIP_ARCH = gfx906
 else ifeq (amd,$(HIP_PLATFORM))
-	HIP_OPTS  += -ffast-math
 	# possible values: gfx803,gfx900,gfx906
 	HIP_ARCH = gfx906
 else ifeq (nvcc,$(HIP_PLATFORM))
diff --git a/lib/gpu/Makefile.linux b/lib/gpu/Makefile.linux
index 0b3084cbe9..bed6848980 100644
--- a/lib/gpu/Makefile.linux
+++ b/lib/gpu/Makefile.linux
@@ -1,5 +1,5 @@
 # /* ----------------------------------------------------------------------   
-#  Generic Linux Makefile for CUDA 
+#  Generic Linux Makefile for CUDA
 #     - Change CUDA_ARCH for your GPU
 # ------------------------------------------------------------------------- */
 
@@ -13,7 +13,7 @@ endif
 
 NVCC = nvcc
 
-# obsolete hardware. not supported by current drivers anymore.
+# obsolete hardware. not supported by current drivers and toolkits anymore.
 #CUDA_ARCH = -arch=sm_13
 #CUDA_ARCH = -arch=sm_10 -DCUDA_PRE_THREE
 
@@ -28,11 +28,11 @@ NVCC = nvcc
 #CUDA_ARCH = -arch=sm_37
 
 # Maxwell hardware
-CUDA_ARCH = -arch=sm_50
+#CUDA_ARCH = -arch=sm_50
 #CUDA_ARCH = -arch=sm_52
 
 # Pascal hardware
-#CUDA_ARCH = -arch=sm_60
+CUDA_ARCH = -arch=sm_60
 #CUDA_ARCH = -arch=sm_61
 
 # Volta hardware
@@ -70,7 +70,7 @@ LIB_DIR = ./
 AR = ar
 BSH = /bin/sh
 
-# GPU binning not recommended with modern GPUs
+# GPU binning not recommended for most modern GPUs
 CUDPP_OPT = #-DUSE_CUDPP -Icudpp_mini
 
 include Nvidia.makefile
diff --git a/lib/gpu/Makefile.linux_multi b/lib/gpu/Makefile.linux_multi
index 05b869879e..f3d89fd9f0 100644
--- a/lib/gpu/Makefile.linux_multi
+++ b/lib/gpu/Makefile.linux_multi
@@ -1,6 +1,6 @@
 # /* ----------------------------------------------------------------------   
-#  Generic Linux Makefile for CUDA 
-#     - Change CUDA_ARCH for your GPU
+#  Generic Linux Makefile for CUDA complied for multiple compute capabilities
+#     - Add your GPU to CUDA_CODE
 # ------------------------------------------------------------------------- */
 
 # which file will be copied to Makefile.lammps
diff --git a/lib/gpu/Makefile.mpi b/lib/gpu/Makefile.mpi
new file mode 120000
index 0000000000..8bad27d081
--- /dev/null
+++ b/lib/gpu/Makefile.mpi
@@ -0,0 +1 @@
+Makefile.linux
\ No newline at end of file
diff --git a/lib/gpu/Makefile.serial b/lib/gpu/Makefile.serial
index d24b03f8d6..6c94911f32 100644
--- a/lib/gpu/Makefile.serial
+++ b/lib/gpu/Makefile.serial
@@ -1,5 +1,5 @@
 # /* ----------------------------------------------------------------------   
-#  Generic Linux Makefile for CUDA 
+#  Generic Linux Makefile for CUDA without MPI libraries
 #     - Change CUDA_ARCH for your GPU
 # ------------------------------------------------------------------------- */
 
@@ -28,11 +28,11 @@ NVCC = nvcc
 #CUDA_ARCH = -arch=sm_37
 
 # Maxwell hardware
-CUDA_ARCH = -arch=sm_50
+#CUDA_ARCH = -arch=sm_50
 #CUDA_ARCH = -arch=sm_52
 
 # Pascal hardware
-#CUDA_ARCH = -arch=sm_60
+CUDA_ARCH = -arch=sm_60
 #CUDA_ARCH = -arch=sm_61
 
 # Volta hardware
@@ -41,6 +41,10 @@ CUDA_ARCH = -arch=sm_50
 # Turing hardware
 #CUDA_ARCH = -arch=sm_75
 
+# Ampere hardware
+#CUDA_ARCH = -arch=sm_80
+#CUDA_ARCH = -arch=sm_86
+
 # this setting should match LAMMPS Makefile
 # one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL
 
diff --git a/lib/gpu/Makefile.turing b/lib/gpu/Makefile.turing
deleted file mode 100644
index 390de9c558..0000000000
--- a/lib/gpu/Makefile.turing
+++ /dev/null
@@ -1,23 +0,0 @@
-NVCC  = $(CUDA_HOME)/bin/nvcc
-EXTRAMAKE = Makefile.lammps.standard
-
-CUDA_ARCH = -arch=sm_75
-CUDA_PRECISION = -D_SINGLE_DOUBLE
-CUDA_INCLUDE = -I$(CUDA_HOME)/include
-CUDA_LIB = -L$(CUDA_HOME)/lib64 -Xlinker -rpath -Xlinker $(CUDA_HOME)/lib64 -lcudart
-CUDA_OPTS = -DUNIX -O3 --use_fast_math --ftz=true
-
-CUDR_CPP = mpic++ -DMPI_GERYON -DUCL_NO_EXIT -I$(CUDA_HOME)/include
-CUDR_OPTS = -O3 -ffast-math -funroll-loops -DMPI_GERYON -DLAMMPS_SMALLBIG
-
-BIN_DIR = .
-OBJ_DIR = obj
-LIB_DIR = .
-AR = ar
-BSH = /bin/sh
-
-# GPU binning not recommended with most modern GPUs
-CUDPP_OPT = #-DUSE_CUDPP -Icudpp_mini
-
-include Nvidia.makefile
-

From d130aa428903519ae9ecbe39938e056e03c254bc Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 29 Dec 2021 14:06:22 -0500
Subject: [PATCH 053/488] address segfault issue with fix nve/gpu when group is
 not "all"

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

diff --git a/src/GPU/fix_nve_gpu.cpp b/src/GPU/fix_nve_gpu.cpp
index 6612b8f65d..9392953398 100644
--- a/src/GPU/fix_nve_gpu.cpp
+++ b/src/GPU/fix_nve_gpu.cpp
@@ -37,7 +37,7 @@ using namespace FixConst;
 FixNVEGPU::FixNVEGPU(LAMMPS *lmp, int narg, char **arg) :
   FixNVE(lmp, narg, arg)
 {
-  _dtfm = 0;
+  _dtfm = nullptr;
   _nlocal_max = 0;
 }
 
@@ -57,7 +57,11 @@ void FixNVEGPU::setup(int vflag)
     _respa_on = 1;
   else
     _respa_on = 0;
-  if (atom->ntypes > 1) reset_dt();
+
+  // ensure that _dtfm array is initialized if the group is not "all"
+  // or there is more than one atom type as that re-ordeted array is used for
+  // per-type/per-atom masses and group membership detection.
+  if ((igroup != 0) || (atom->ntypes > 1)) reset_dt();
 }
 
 /* ----------------------------------------------------------------------

From 79fbf437a334b9d4236bb484b4dd2faeee71c94e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 29 Dec 2021 16:18:48 -0500
Subject: [PATCH 054/488] correct format string for Error::one()

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

diff --git a/src/error.cpp b/src/error.cpp
index 9811a1d3eb..4095ab3313 100644
--- a/src/error.cpp
+++ b/src/error.cpp
@@ -195,7 +195,7 @@ void Error::one(const std::string &file, int line, const std::string &str)
   MPI_Comm_rank(world,&me);
 
   if (input && input->line) lastcmd = input->line;
-  std::string mesg = fmt::format("ERROR on proc {}: {} ({}:{})\n",
+  std::string mesg = fmt::format("ERROR on proc {}: {} ({}:{})\nLast command: {}\n",
                                  me,str,truncpath(file),line,lastcmd);
   utils::logmesg(lmp,mesg);
 

From 9c725d79d617f709fcff1ca0d0df647e88b95f38 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 1 Jan 2022 16:42:28 -0500
Subject: [PATCH 055/488] correct code example for current code

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

diff --git a/doc/src/Developer_write.rst b/doc/src/Developer_write.rst
index 37ac9ca126..b15a123a8e 100644
--- a/doc/src/Developer_write.rst
+++ b/doc/src/Developer_write.rst
@@ -53,7 +53,7 @@ of each timestep. First of all, implement a constructor:
      if (narg < 4)
        error->all(FLERR,"Illegal fix print/vel command");
 
-     nevery = force->inumeric(FLERR,arg[3]);
+     nevery = utils::inumeric(FLERR,arg[3],false,lmp);
      if (nevery <= 0)
        error->all(FLERR,"Illegal fix print/vel command");
    }

From 882e6991633cf02115e9fc27fcde75e229146674 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 3 Jan 2022 10:11:03 -0500
Subject: [PATCH 056/488] Incorporate bugfixes from issue #3074, a few
 additional cleanups

---
 src/MANYBODY/pair_eam_cd.cpp | 54 +++++++++++-------------------------
 src/MANYBODY/pair_eam_cd.h   |  2 ++
 2 files changed, 18 insertions(+), 38 deletions(-)

diff --git a/src/MANYBODY/pair_eam_cd.cpp b/src/MANYBODY/pair_eam_cd.cpp
index de40cb2568..36c89d5568 100644
--- a/src/MANYBODY/pair_eam_cd.cpp
+++ b/src/MANYBODY/pair_eam_cd.cpp
@@ -20,9 +20,6 @@
 
 #include "pair_eam_cd.h"
 
-#include <cmath>
-
-#include <cstring>
 #include "atom.h"
 #include "force.h"
 #include "comm.h"
@@ -31,11 +28,11 @@
 #include "error.h"
 #include "tokenizer.h"
 
-
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 
-#define ASSERT(cond)
 #define MAXLINE 1024        // This sets the maximum line length in EAM input files.
 
 PairEAMCD::PairEAMCD(LAMMPS *lmp, int _cdeamVersion)
@@ -298,7 +295,7 @@ void PairEAMCD::compute(int eflag, int vflag)
     // It will be replaced by the concentration at site i if atom i is either A or B.
 
     double x_i = -1.0;
-    double D_i, h_prime_i;
+    double D_i = 0.0, h_prime_i;
 
     // This if-clause is only required for ternary alloys.
 
@@ -307,7 +304,6 @@ void PairEAMCD::compute(int eflag, int vflag)
       // Compute local concentration at site i.
 
       x_i = rhoB[i]/rho[i];
-      ASSERT(x_i >= 0 && x_i<=1.0);
 
       if (cdeamVersion == 1) {
 
@@ -317,8 +313,6 @@ void PairEAMCD::compute(int eflag, int vflag)
         D_i = D_values[i] * h_prime_i / (2.0 * rho[i] * rho[i]);
       } else if (cdeamVersion == 2) {
         D_i = D_values[i];
-      } else {
-        ASSERT(false);
       }
     }
 
@@ -354,14 +348,11 @@ void PairEAMCD::compute(int eflag, int vflag)
 
         // This code line is required for ternary alloy.
 
-        if (jtype == speciesA || jtype == speciesB) {
-          ASSERT(rho[i] != 0.0);
-          ASSERT(rho[j] != 0.0);
+        if ((jtype == speciesA || jtype == speciesB) && rho[j] != 0.0) {
 
           // Compute local concentration at site j.
 
           x_j = rhoB[j]/rho[j];
-          ASSERT(x_j >= 0 && x_j<=1.0);
 
           double D_j=0.0;
           if (cdeamVersion == 1) {
@@ -372,8 +363,6 @@ void PairEAMCD::compute(int eflag, int vflag)
             D_j = D_values[j] * h_prime_j / (2.0 * rho[j] * rho[j]);
           } else if (cdeamVersion == 2) {
             D_j = D_values[j];
-          } else {
-            ASSERT(false);
           }
           double t2 = -rhoB[j];
           if (itype == speciesB) t2 += rho[j];
@@ -422,8 +411,6 @@ void PairEAMCD::compute(int eflag, int vflag)
             // Calculate h(x_ij) polynomial function.
 
             h = evalH(x_ij);
-          } else {
-            ASSERT(false);
           }
           fpair += h * phip;
           phi *= h;
@@ -460,7 +447,8 @@ void PairEAMCD::coeff(int narg, char **arg)
   // Make sure the EAM file is a CD-EAM binary alloy.
 
   if (setfl->nelements < 2)
-    error->all(FLERR,"The EAM file must contain at least 2 elements to be used with the eam/cd pair style.");
+    error->all(FLERR,"The EAM file must contain at least 2 elements to be "
+                    "used with the eam/cd pair style.");
 
   // Read in the coefficients of the h polynomial from the end of the EAM file.
 
@@ -502,22 +490,19 @@ void PairEAMCD::read_h_coeff(char *filename)
     // Open potential file
 
     FILE *fptr;
-    char line[MAXLINE];
-    char nextline[MAXLINE];
-    int convert_flag = unit_convert_flag;
+    char line[2][MAXLINE];
+    int convert_flag = unit_convert_flag, toggle = 0;
     fptr = utils::open_potential(filename, lmp, &convert_flag);
     if (fptr == nullptr)
-      error->one(FLERR,"Cannot open EAMCD potential file {}",
-                                   filename);
+      error->one(FLERR,"Cannot open EAMCD potential file {}", filename);
 
     // h coefficients are stored at the end of the file.
     // Skip to last line of file.
 
-    while (fgets(nextline, MAXLINE, fptr) != nullptr) {
-      strcpy(line, nextline);
-    }
+    while (fgets(line[toggle], MAXLINE, fptr) != nullptr)
+      toggle = !toggle;
 
-    ValueTokenizer values(line);
+    ValueTokenizer values(line[!toggle]);
     int degree = values.next_int();
     nhcoeff = degree+1;
 
@@ -527,10 +512,8 @@ void PairEAMCD::read_h_coeff(char *filename)
     delete[] hcoeff;
     hcoeff = new double[nhcoeff];
 
-    int i = 0;
-    while (values.has_next()) {
-      hcoeff[i++] = values.next_double();
-    }
+    for (int i = 0; i < nhcoeff; ++i)
+      hcoeff[i] = values.next_double();
 
     // Close the potential file.
 
@@ -545,7 +528,6 @@ void PairEAMCD::read_h_coeff(char *filename)
   MPI_Bcast(hcoeff, nhcoeff, MPI_DOUBLE, 0, world);
 }
 
-
 /* ---------------------------------------------------------------------- */
 
 int PairEAMCD::pack_forward_comm(int n, int *list, double *buf,
@@ -572,7 +554,7 @@ int PairEAMCD::pack_forward_comm(int n, int *list, double *buf,
         buf[m++] = rhoB[j];
       }
       return m;
-    } else { ASSERT(false); return 0; }
+    } else return 0;
   } else if (communicationStage == 4) {
     for (i = 0; i < n; i++) {
       j = list[i];
@@ -604,8 +586,6 @@ void PairEAMCD::unpack_forward_comm(int n, int first, double *buf)
         rho[i] = buf[m++];
         rhoB[i] = buf[m++];
       }
-    } else {
-      ASSERT(false);
     }
   } else if (communicationStage == 4) {
     for (i = first; i < last; i++) {
@@ -636,7 +616,7 @@ int PairEAMCD::pack_reverse_comm(int n, int first, double *buf)
         buf[m++] = rhoB[i];
       }
       return m;
-    } else { ASSERT(false); return 0; }
+    } else return 0;
   } else if (communicationStage == 3) {
     for (i = first; i < last; i++) {
       buf[m++] = D_values[i];
@@ -666,8 +646,6 @@ void PairEAMCD::unpack_reverse_comm(int n, int *list, double *buf)
         rho[j] += buf[m++];
         rhoB[j] += buf[m++];
       }
-    } else {
-      ASSERT(false);
     }
   } else if (communicationStage == 3) {
     for (i = 0; i < n; i++) {
diff --git a/src/MANYBODY/pair_eam_cd.h b/src/MANYBODY/pair_eam_cd.h
index 77e909f48b..6846a6cd76 100644
--- a/src/MANYBODY/pair_eam_cd.h
+++ b/src/MANYBODY/pair_eam_cd.h
@@ -120,6 +120,7 @@ class PairEAMCD : public PairEAMAlloy {
     index.p = r * rdr + 1.0;
     index.m = static_cast<int>(index.p);
     index.m = index.m <= (nr - 1) ? index.m : (nr - 1);
+    index.m = index.m > 1 ? index.m : 1;
     index.p -= index.m;
     index.p = index.p <= 1.0 ? index.p : 1.0;
     return index;
@@ -132,6 +133,7 @@ class PairEAMCD : public PairEAMAlloy {
     index.p = rho * rdrho + 1.0;
     index.m = static_cast<int>(index.p);
     index.m = index.m <= (nrho - 1) ? index.m : (nrho - 1);
+    index.m = index.m > 1 ? index.m : 1;
     index.p -= index.m;
     index.p = index.p <= 1.0 ? index.p : 1.0;
     return index;

From bc5d74262300911a8af1ffef167197d7e2d415fd Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 3 Jan 2022 10:12:38 -0500
Subject: [PATCH 057/488] explain that the computed force in python pair is
 force/r same as in Pair:single()

---
 doc/src/Modify_pair.rst | 38 +++++++++++++++++++-------------------
 doc/src/pair_python.rst | 18 +++++++++---------
 2 files changed, 28 insertions(+), 28 deletions(-)

diff --git a/doc/src/Modify_pair.rst b/doc/src/Modify_pair.rst
index 7263b8fd48..6913204504 100644
--- a/doc/src/Modify_pair.rst
+++ b/doc/src/Modify_pair.rst
@@ -12,24 +12,24 @@ includes some optional methods to enable its use with rRESPA.
 
 Here is a brief description of the class methods in pair.h:
 
-+---------------------------------+-------------------------------------------------------------------+
-| compute                         | workhorse routine that computes pairwise interactions             |
-+---------------------------------+-------------------------------------------------------------------+
-| settings                        | reads the input script line with arguments you define             |
-+---------------------------------+-------------------------------------------------------------------+
-| coeff                           | set coefficients for one i,j type pair                            |
-+---------------------------------+-------------------------------------------------------------------+
-| init_one                        | perform initialization for one i,j type pair                      |
-+---------------------------------+-------------------------------------------------------------------+
-| init_style                      | initialization specific to this pair style                        |
-+---------------------------------+-------------------------------------------------------------------+
-| write & read_restart            | write/read i,j pair coeffs to restart files                       |
-+---------------------------------+-------------------------------------------------------------------+
-| write & read_restart_settings   | write/read global settings to restart files                       |
-+---------------------------------+-------------------------------------------------------------------+
-| single                          | force and energy of a single pairwise interaction between 2 atoms |
-+---------------------------------+-------------------------------------------------------------------+
-| compute_inner/middle/outer      | versions of compute used by rRESPA                                |
-+---------------------------------+-------------------------------------------------------------------+
++---------------------------------+---------------------------------------------------------------------+
+| compute                         | workhorse routine that computes pairwise interactions               |
++---------------------------------+---------------------------------------------------------------------+
+| settings                        | reads the input script line with arguments you define               |
++---------------------------------+---------------------------------------------------------------------+
+| coeff                           | set coefficients for one i,j type pair                              |
++---------------------------------+---------------------------------------------------------------------+
+| init_one                        | perform initialization for one i,j type pair                        |
++---------------------------------+---------------------------------------------------------------------+
+| init_style                      | initialization specific to this pair style                          |
++---------------------------------+---------------------------------------------------------------------+
+| write & read_restart            | write/read i,j pair coeffs to restart files                         |
++---------------------------------+---------------------------------------------------------------------+
+| write & read_restart_settings   | write/read global settings to restart files                         |
++---------------------------------+---------------------------------------------------------------------+
+| single                          | force/r and energy of a single pairwise interaction between 2 atoms |
++---------------------------------+---------------------------------------------------------------------+
+| compute_inner/middle/outer      | versions of compute used by rRESPA                                  |
++---------------------------------+---------------------------------------------------------------------+
 
 The inner/middle/outer routines are optional.
diff --git a/doc/src/pair_python.rst b/doc/src/pair_python.rst
index 3d087565be..35e07dbd11 100644
--- a/doc/src/pair_python.rst
+++ b/doc/src/pair_python.rst
@@ -126,11 +126,11 @@ and *compute_energy*, which both take 3 numerical arguments:
 * itype = the (numerical) type of the first atom
 * jtype = the (numerical) type of the second atom
 
-This functions need to compute the force and the energy, respectively,
-and use the result as return value. The functions need to use the
-*pmap* dictionary to convert the LAMMPS atom type number to the symbolic
-value of the internal potential parameter data structure. Following
-the *LJCutMelt* example, here are the two functions:
+This functions need to compute the (scaled) force and the energy,
+respectively, and use the result as return value. The functions need
+to use the *pmap* dictionary to convert the LAMMPS atom type number
+to the symbolic value of the internal potential parameter data structure.
+Following the *LJCutMelt* example, here are the two functions:
 
 .. code-block:: python
 
@@ -154,10 +154,10 @@ the *LJCutMelt* example, here are the two functions:
 
    for consistency with the C++ pair styles in LAMMPS, the
    *compute_force* function follows the conventions of the Pair::single()
-   methods and does not return the full force, but the force scaled by
-   the distance between the two atoms, so this value only needs to be
-   multiplied by delta x, delta y, and delta z to conveniently obtain the
-   three components of the force vector between these two atoms.
+   methods and does not return the pairwise force directly, but the force
+   divided by the distance between the two atoms, so this value only needs
+   to be  multiplied by delta x, delta y, and delta z to conveniently obtain
+   the three components of the force vector between these two atoms.
 
 ----------
 

From 5ae496dcefe5c15d5e81e918e46323576f36124b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 3 Jan 2022 19:55:23 -0500
Subject: [PATCH 058/488] backport array dimension bugfix for NETCDF package in
 simplified form

---
 src/NETCDF/dump_netcdf.cpp       | 12 ++++++++----
 src/NETCDF/dump_netcdf_mpiio.cpp | 14 +++++++++-----
 2 files changed, 17 insertions(+), 9 deletions(-)

diff --git a/src/NETCDF/dump_netcdf.cpp b/src/NETCDF/dump_netcdf.cpp
index cd7783a0aa..dffda96be8 100644
--- a/src/NETCDF/dump_netcdf.cpp
+++ b/src/NETCDF/dump_netcdf.cpp
@@ -65,6 +65,10 @@ static constexpr int THIS_IS_A_COMPUTE  = -2;
 static constexpr int THIS_IS_A_VARIABLE = -3;
 static constexpr int THIS_IS_A_BIGINT   = -4;
 
+// to be used instead of NC_MAX_VAR_DIMS which was expected
+// to be no larger than 1024 but that is not guaranteed anymore.
+static constexpr int LMP_MAX_VAR_DIMS = 1024;
+
 /* ---------------------------------------------------------------------- */
 
 #define NCERR(x) ncerr(x, nullptr, __LINE__)
@@ -339,8 +343,8 @@ void DumpNetCDF::openfile()
       if (framei != 0 && !multifile)
         error->all(FLERR,"at keyword requires use of 'append yes'");
 
-      int dims[NC_MAX_VAR_DIMS];
-      size_t index[NC_MAX_VAR_DIMS], count[NC_MAX_VAR_DIMS];
+      int dims[LMP_MAX_VAR_DIMS];
+      size_t index[LMP_MAX_VAR_DIMS], count[NC_MAX_VAR_DIMS];
       double d[1];
 
       if (singlefile_opened) return;
@@ -735,8 +739,8 @@ void DumpNetCDF::write_header(bigint n)
 
 void DumpNetCDF::write_data(int n, double *mybuf)
 {
-  size_t start[NC_MAX_VAR_DIMS], count[NC_MAX_VAR_DIMS];
-  ptrdiff_t stride[NC_MAX_VAR_DIMS];
+  size_t start[LMP_MAX_VAR_DIMS], count[NC_MAX_VAR_DIMS];
+  ptrdiff_t stride[LMP_MAX_VAR_DIMS];
 
   if (!int_buffer) {
     n_buffer = n;
diff --git a/src/NETCDF/dump_netcdf_mpiio.cpp b/src/NETCDF/dump_netcdf_mpiio.cpp
index 4179b362c8..b39ff2fd77 100644
--- a/src/NETCDF/dump_netcdf_mpiio.cpp
+++ b/src/NETCDF/dump_netcdf_mpiio.cpp
@@ -65,6 +65,10 @@ static constexpr int THIS_IS_A_COMPUTE  = -2;
 static constexpr int THIS_IS_A_VARIABLE = -3;
 static constexpr int THIS_IS_A_BIGINT   = -4;
 
+// to be used instead of NC_MAX_VAR_DIMS which was expected
+// to be no larger than 1024 but that is not guaranteed anymore.
+static constexpr int LMP_MAX_VAR_DIMS = 1024;
+
 /* ---------------------------------------------------------------------- */
 
 #define NCERR(x) ncerr(x, nullptr, __LINE__)
@@ -275,7 +279,7 @@ void DumpNetCDFMPIIO::openfile()
     if (not utils::file_is_readable(filecurrent))
       error->all(FLERR, "cannot append to non-existent file {}", filecurrent);
 
-    MPI_Offset index[NC_MAX_VAR_DIMS], count[NC_MAX_VAR_DIMS];
+    MPI_Offset index[LMP_MAX_VAR_DIMS], count[NC_MAX_VAR_DIMS];
     double d[1];
 
     if (singlefile_opened) return;
@@ -340,8 +344,8 @@ void DumpNetCDFMPIIO::openfile()
     if (framei != 0 && !multifile)
       error->all(FLERR,"at keyword requires use of 'append yes'");
 
-    int dims[NC_MAX_VAR_DIMS];
-    MPI_Offset index[NC_MAX_VAR_DIMS], count[NC_MAX_VAR_DIMS];
+    int dims[LMP_MAX_VAR_DIMS];
+    MPI_Offset index[LMP_MAX_VAR_DIMS], count[NC_MAX_VAR_DIMS];
     double d[1];
 
     if (singlefile_opened) return;
@@ -753,8 +757,8 @@ void DumpNetCDFMPIIO::write_time_and_cell()
 
 void DumpNetCDFMPIIO::write_data(int n, double *mybuf)
 {
-  MPI_Offset start[NC_MAX_VAR_DIMS], count[NC_MAX_VAR_DIMS];
-  MPI_Offset stride[NC_MAX_VAR_DIMS];
+  MPI_Offset start[LMP_MAX_VAR_DIMS], count[NC_MAX_VAR_DIMS];
+  MPI_Offset stride[LMP_MAX_VAR_DIMS];
 
   if (!int_buffer) {
     n_buffer = std::max(1, n);

From 69d6ddccc57397350668d13654a3be8b573adecf Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 4 Jan 2022 23:01:38 -0500
Subject: [PATCH 059/488] create missing de,df table elements from linear
 extrapolation

---
 src/MOLECULE/angle_table.cpp | 7 +++++--
 src/MOLECULE/bond_table.cpp  | 7 +++++--
 2 files changed, 10 insertions(+), 4 deletions(-)

diff --git a/src/MOLECULE/angle_table.cpp b/src/MOLECULE/angle_table.cpp
index 4299e375f1..04cde528d1 100644
--- a/src/MOLECULE/angle_table.cpp
+++ b/src/MOLECULE/angle_table.cpp
@@ -470,9 +470,9 @@ void AngleTable::compute_table(Table *tb)
 
   memory->create(tb->ang,tablength,"angle:ang");
   memory->create(tb->e,tablength,"angle:e");
-  memory->create(tb->de,tlm1,"angle:de");
+  memory->create(tb->de,tablength,"angle:de");
   memory->create(tb->f,tablength,"angle:f");
-  memory->create(tb->df,tlm1,"angle:df");
+  memory->create(tb->df,tablength,"angle:df");
   memory->create(tb->e2,tablength,"angle:e2");
   memory->create(tb->f2,tablength,"angle:f2");
 
@@ -488,6 +488,9 @@ void AngleTable::compute_table(Table *tb)
     tb->de[i] = tb->e[i+1] - tb->e[i];
     tb->df[i] = tb->f[i+1] - tb->f[i];
   }
+  // get final elements from linear extrapolation
+  tb->de[tlm1] = 2.0*tb->de[tlm1-1] - tb->de[tlm1-2];
+  tb->df[tlm1] = 2.0*tb->df[tlm1-1] - tb->df[tlm1-2];
 
   double ep0 = - tb->f[0];
   double epn = - tb->f[tlm1];
diff --git a/src/MOLECULE/bond_table.cpp b/src/MOLECULE/bond_table.cpp
index 5637dfa699..e575ad8ac8 100644
--- a/src/MOLECULE/bond_table.cpp
+++ b/src/MOLECULE/bond_table.cpp
@@ -435,9 +435,9 @@ void BondTable::compute_table(Table *tb)
 
   memory->create(tb->r,tablength,"bond:r");
   memory->create(tb->e,tablength,"bond:e");
-  memory->create(tb->de,tlm1,"bond:de");
+  memory->create(tb->de,tablength,"bond:de");
   memory->create(tb->f,tablength,"bond:f");
-  memory->create(tb->df,tlm1,"bond:df");
+  memory->create(tb->df,tablength,"bond:df");
   memory->create(tb->e2,tablength,"bond:e2");
   memory->create(tb->f2,tablength,"bond:f2");
 
@@ -453,6 +453,9 @@ void BondTable::compute_table(Table *tb)
     tb->de[i] = tb->e[i+1] - tb->e[i];
     tb->df[i] = tb->f[i+1] - tb->f[i];
   }
+  // get final elements from linear extrapolation
+  tb->de[tlm1] = 2.0*tb->de[tlm1-1] - tb->de[tlm1-2];
+  tb->df[tlm1] = 2.0*tb->df[tlm1-1] - tb->df[tlm1-2];
 
   double ep0 = - tb->f[0];
   double epn = - tb->f[tlm1];

From 566efe04f2e6d9b6173f4b506862d3fe7de5b5a3 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 19 Jan 2022 10:11:16 -0500
Subject: [PATCH 060/488] always fall back to using the .so extension if
 available in the LAMMPS module folder

---
 python/lammps/core.py | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/python/lammps/core.py b/python/lammps/core.py
index 7dea6e5e6e..db51ad73ca 100644
--- a/python/lammps/core.py
+++ b/python/lammps/core.py
@@ -122,6 +122,9 @@ class lammps(object):
                   for f in os.listdir(winpath)]):
       lib_ext = ".dll"
       modpath = winpath
+    elif any([f.startswith('liblammps') and f.endswith('.so')
+              for f in os.listdir(modpath)]):
+      lib_ext = ".so"
     else:
       import platform
       if platform.system() == "Darwin":

From 1505f3de06744ac348465693b63c64bfb0077292 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 20 Jan 2022 16:04:07 -0500
Subject: [PATCH 061/488] fix tag caching issue in INTEL package

---
 src/INTEL/fix_intel.cpp     | 2 +-
 src/INTEL/intel_buffers.cpp | 2 --
 2 files changed, 1 insertion(+), 3 deletions(-)

diff --git a/src/INTEL/fix_intel.cpp b/src/INTEL/fix_intel.cpp
index d0633d7791..e440cac340 100644
--- a/src/INTEL/fix_intel.cpp
+++ b/src/INTEL/fix_intel.cpp
@@ -456,7 +456,7 @@ void FixIntel::pair_init_check(const bool cdmessage)
   #endif
 
   int need_tag = 0;
-  if (atom->molecular != Atom::ATOMIC) need_tag = 1;
+  if (atom->molecular != Atom::ATOMIC || three_body_neighbor()) need_tag = 1;
 
   // Clear buffers used for pair style
   char kmode[80];
diff --git a/src/INTEL/intel_buffers.cpp b/src/INTEL/intel_buffers.cpp
index d86570b0d3..1c41f8150c 100644
--- a/src/INTEL/intel_buffers.cpp
+++ b/src/INTEL/intel_buffers.cpp
@@ -207,8 +207,6 @@ void IntelBuffers<flt_t, acc_t>::free_nmax()
 template <class flt_t, class acc_t>
 void IntelBuffers<flt_t, acc_t>::_grow_nmax(const int offload_end)
 {
-  if (lmp->atom->molecular) _need_tag = 1;
-  else _need_tag = 0;
   #ifdef _LMP_INTEL_OFFLOAD
   free_nmax();
   int size = lmp->atom->nmax;

From 992b1cf58282633ed7d14773402abe8a4d546e51 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 22 Jan 2022 16:31:32 -0500
Subject: [PATCH 062/488] label as update #3

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

diff --git a/src/version.h b/src/version.h
index f40224688e..886653a1e3 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1,2 +1,2 @@
 #define LAMMPS_VERSION "29 Sep 2021"
-#define LAMMPS_UPDATE "Update 2"
+#define LAMMPS_UPDATE "Update 3"

From 10373ea5c9e5c94e1c0c8332080f1ef6e0d1adce Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 10 Feb 2022 20:11:00 -0500
Subject: [PATCH 063/488] avoid failures with "most" presets

---
 cmake/Modules/Packages/COMPRESS.cmake | 9 +++++----
 cmake/presets/most.cmake              | 1 -
 src/Makefile                          | 1 -
 3 files changed, 5 insertions(+), 6 deletions(-)

diff --git a/cmake/Modules/Packages/COMPRESS.cmake b/cmake/Modules/Packages/COMPRESS.cmake
index 887dfb88a6..bdcf1aa3f8 100644
--- a/cmake/Modules/Packages/COMPRESS.cmake
+++ b/cmake/Modules/Packages/COMPRESS.cmake
@@ -1,10 +1,11 @@
 find_package(ZLIB REQUIRED)
 target_link_libraries(lammps PRIVATE ZLIB::ZLIB)
 
-find_package(PkgConfig REQUIRED)
-pkg_check_modules(Zstd IMPORTED_TARGET libzstd>=1.4)
-
-if(Zstd_FOUND)
+find_package(PkgConfig QUIET)
+if(PkgConfig_FOUND)
+  pkg_check_modules(Zstd IMPORTED_TARGET libzstd>=1.4)
+  if(Zstd_FOUND)
     target_compile_definitions(lammps PRIVATE -DLAMMPS_ZSTD)
     target_link_libraries(lammps PRIVATE PkgConfig::Zstd)
+  endif()
 endif()
diff --git a/cmake/presets/most.cmake b/cmake/presets/most.cmake
index eb26b38928..27ce57621c 100644
--- a/cmake/presets/most.cmake
+++ b/cmake/presets/most.cmake
@@ -48,7 +48,6 @@ set(ALL_PACKAGES
   PHONON
   PLUGIN
   POEMS
-  PYTHON
   QEQ
   REACTION
   REAXFF
diff --git a/src/Makefile b/src/Makefile
index 7f02c1e84b..0a572d524d 100644
--- a/src/Makefile
+++ b/src/Makefile
@@ -182,7 +182,6 @@ PACKMOST = \
 	orient \
 	peri \
 	plugin \
-	poems \
 	qeq \
 	reaction \
 	reaxff \

From c5e6650924642660d050f1a25494c50fe8111a1a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 10 Feb 2022 20:36:35 -0500
Subject: [PATCH 064/488] import bugfixes for crashes and memory leaks in MSM
 kspace style from develop

---
 src/KSPACE/msm.cpp | 83 +++++++++++++++-------------------------------
 1 file changed, 26 insertions(+), 57 deletions(-)

diff --git a/src/KSPACE/msm.cpp b/src/KSPACE/msm.cpp
index 2259d2f829..5e1e1f1895 100644
--- a/src/KSPACE/msm.cpp
+++ b/src/KSPACE/msm.cpp
@@ -67,33 +67,7 @@ MSM::MSM(LAMMPS *lmp)
   factors[0] = 2;
 
   MPI_Comm_rank(world,&me);
-
-  phi1d = dphi1d = nullptr;
-
   nmax = 0;
-  part2grid = nullptr;
-
-  g_direct = nullptr;
-  g_direct_top = nullptr;
-
-  v0_direct = v1_direct = v2_direct = nullptr;
-  v3_direct = v4_direct = v5_direct = nullptr;
-
-  v0_direct_top = v1_direct_top = v2_direct_top = nullptr;
-  v3_direct_top = v4_direct_top = v5_direct_top = nullptr;
-
-  ngrid = nullptr;
-
-  alpha = betax = betay = betaz = nullptr;
-  nx_msm = ny_msm = nz_msm = nullptr;
-  nxlo_in = nylo_in = nzlo_in = nullptr;
-  nxhi_in = nyhi_in = nzhi_in = nullptr;
-  nxlo_out = nylo_out = nzlo_out = nullptr;
-  nxhi_out = nyhi_out = nzhi_out = nullptr;
-  delxinv = delyinv = delzinv = nullptr;
-  qgrid = nullptr;
-  egrid = nullptr;
-  v0grid = v1grid = v2grid = v3grid = v4grid = v5grid = nullptr;
 
   peratom_allocate_flag = 0;
   scalar_pressure_flag = 1;
@@ -311,6 +285,11 @@ double MSM::estimate_total_error()
 
 void MSM::setup()
 {
+  // change_box may trigger MSM::setup() before MSM::init() was called
+  // error out and request full initialization.
+
+  if (!delxinv) error->all(FLERR, "MSM must be fully initialized for this operation");
+
   double *prd;
   double a = cutoff;
 
@@ -626,15 +605,19 @@ void MSM::allocate()
 
   gcall->setup(ngcall_buf1,ngcall_buf2);
   npergrid = 1;
+  memory->destroy(gcall_buf1);
+  memory->destroy(gcall_buf2);
   memory->create(gcall_buf1,npergrid*ngcall_buf1,"msm:gcall_buf1");
   memory->create(gcall_buf2,npergrid*ngcall_buf2,"msm:gcall_buf2");
 
   // allocate memory for each grid level
 
   for (int n=0; n<levels; n++) {
+    memory->destroy3d_offset(qgrid[n],nzlo_out[n],nylo_out[n],nxlo_out[n]);
     memory->create3d_offset(qgrid[n],nzlo_out[n],nzhi_out[n],
             nylo_out[n],nyhi_out[n],nxlo_out[n],nxhi_out[n],"msm:qgrid");
 
+    memory->destroy3d_offset(egrid[n],nzlo_out[n],nylo_out[n],nxlo_out[n]);
     memory->create3d_offset(egrid[n],nzlo_out[n],nzhi_out[n],
             nylo_out[n],nyhi_out[n],nxlo_out[n],nxhi_out[n],"msm:egrid");
 
@@ -654,6 +637,8 @@ void MSM::allocate()
 
       gc[n]->setup(ngc_buf1[n],ngc_buf2[n]);
       npergrid = 1;
+      memory->destroy(gc_buf1[n]);
+      memory->destroy(gc_buf2[n]);
       memory->create(gc_buf1[n],npergrid*ngc_buf1[n],"msm:gc_buf1");
       memory->create(gc_buf2[n],npergrid*ngc_buf2[n],"msm:gc_buf2");
     } else {
@@ -835,11 +820,8 @@ void MSM::deallocate_levels()
 {
   if (world_levels) {
     for (int n=0; n < levels; ++n) {
-      if (qgrid[n])
-        memory->destroy3d_offset(qgrid[n],nzlo_out[n],nylo_out[n],nxlo_out[n]);
-
-      if (egrid[n])
-        memory->destroy3d_offset(egrid[n],nzlo_out[n],nylo_out[n],nxlo_out[n]);
+      memory->destroy3d_offset(qgrid[n],nzlo_out[n],nylo_out[n],nxlo_out[n]);
+      memory->destroy3d_offset(egrid[n],nzlo_out[n],nylo_out[n],nxlo_out[n]);
 
       if (gc) {
         if (gc[n]) {
@@ -1106,6 +1088,8 @@ void MSM::set_grid_global()
     h_z = 1.0/tmp[2];
   }
 
+  deallocate_levels();
+
   // find maximum number of levels
 
   levels = MAX(xlevels,ylevels);
@@ -1127,7 +1111,6 @@ void MSM::set_grid_global()
 
   if (!domain->nonperiodic) levels -= 1;
 
-  deallocate_levels();
   allocate_levels();
 
   // find number of grid levels in each direction
@@ -1154,33 +1137,19 @@ void MSM::set_grid_global()
     error->all(FLERR,"MSM grid is too large");
 
   // compute number of extra grid points needed for non-periodic boundary conditions
+  // need to always do this, so we can handle the case of switching from periodic
+  // to non-periodic.
 
-  if (domain->nonperiodic) {
-    alpha[0] = -(order/2 - 1);
-    betax[0] = nx_msm[0] + (order/2 - 1);
-    betay[0] = ny_msm[0] + (order/2 - 1);
-    betaz[0] = nz_msm[0] + (order/2 - 1);
-    for (int n = 1; n < levels; n++) {
-      alpha[n] = -((-alpha[n-1]+1)/2) - (order/2 - 1);
-      betax[n] = ((betax[n-1]+1)/2) + (order/2 - 1);
-      betay[n] = ((betay[n-1]+1)/2) + (order/2 - 1);
-      betaz[n] = ((betaz[n-1]+1)/2) + (order/2 - 1);
-    }
+  alpha[0] = -(order/2 - 1);
+  betax[0] = nx_msm[0] + (order/2 - 1);
+  betay[0] = ny_msm[0] + (order/2 - 1);
+  betaz[0] = nz_msm[0] + (order/2 - 1);
+  for (int n = 1; n < levels; n++) {
+    alpha[n] = -((-alpha[n-1]+1)/2) - (order/2 - 1);
+    betax[n] = ((betax[n-1]+1)/2) + (order/2 - 1);
+    betay[n] = ((betay[n-1]+1)/2) + (order/2 - 1);
+    betaz[n] = ((betaz[n-1]+1)/2) + (order/2 - 1);
   }
-
-  if (domain->nonperiodic) {
-    alpha[0] = -(order/2 - 1);
-    betax[0] = nx_msm[0] + (order/2 - 1);
-    betay[0] = ny_msm[0] + (order/2 - 1);
-    betaz[0] = nz_msm[0] + (order/2 - 1);
-    for (int n = 1; n < levels; n++) {
-      alpha[n] = -((-alpha[n-1]+1)/2) - (order/2 - 1);
-      betax[n] = ((betax[n-1]+1)/2) + (order/2 - 1);
-      betay[n] = ((betay[n-1]+1)/2) + (order/2 - 1);
-      betaz[n] = ((betaz[n-1]+1)/2) + (order/2 - 1);
-    }
-  }
-
 }
 
 /* ----------------------------------------------------------------------

From 560c543e6985064c3a9d2488fb86893f6f1a6099 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 10 Feb 2022 16:17:56 -0500
Subject: [PATCH 065/488] add extra communication of special neighbors when
 using angle constraints

---
 src/MC/fix_bond_create.cpp | 8 ++++++++
 1 file changed, 8 insertions(+)

diff --git a/src/MC/fix_bond_create.cpp b/src/MC/fix_bond_create.cpp
index 22cf5fc911..e245b2d738 100644
--- a/src/MC/fix_bond_create.cpp
+++ b/src/MC/fix_bond_create.cpp
@@ -412,6 +412,14 @@ void FixBondCreate::post_integrate()
   int *mask = atom->mask;
   int *type = atom->type;
 
+  if (constrainflag) {
+    // communicate partner and 1-2 special neighbors
+    // to correctly handle angle constraints
+
+    commflag = 3;
+    comm->forward_comm_fix(this);
+  }
+
   neighbor->build_one(list,1);
   inum = list->inum;
   ilist = list->ilist;

From 8fe8a667b6fdfda94738e35291c020991f4eae14 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 9 Feb 2022 10:54:15 -0500
Subject: [PATCH 066/488] update create.f with changes from NIST database

also add parameters for Cr and document in README file and change
the code to create output files with .eam.alloy extension
---
 doc/src/Tools.rst           |  10 +++-
 tools/eam_database/EAM_code |  28 ++++++++++
 tools/eam_database/README   |  21 +++++--
 tools/eam_database/create.f | 106 +++++++++++++++++++++---------------
 4 files changed, 114 insertions(+), 51 deletions(-)

diff --git a/doc/src/Tools.rst b/doc/src/Tools.rst
index 0d8ffa3f45..0788a27623 100644
--- a/doc/src/Tools.rst
+++ b/doc/src/Tools.rst
@@ -278,16 +278,20 @@ eam database tool
 -----------------------------
 
 The tools/eam_database directory contains a Fortran program that will
-generate EAM alloy setfl potential files for any combination of 16
+generate EAM alloy setfl potential files for any combination of 17
 elements: Cu, Ag, Au, Ni, Pd, Pt, Al, Pb, Fe, Mo, Ta, W, Mg, Co, Ti,
-Zr.  The files can then be used with the :doc:`pair_style eam/alloy <pair_eam>` command.
+Zr, Cr.  The files can then be used with the :doc:`pair_style eam/alloy <pair_eam>` command.
 
 The tool is authored by Xiaowang Zhou (Sandia), xzhou at sandia.gov,
-and is based on his paper:
+with updates from Lucas Hale (NIST) lucas.hale at nist.gov and is based on his paper:
 
 X. W. Zhou, R. A. Johnson, and H. N. G. Wadley, Phys. Rev. B, 69,
 144113 (2004).
 
+The parameters for Cr were taken from:
+
+Lin Z B, Johnson R A and Zhigilei L V, Phys. Rev. B 77 214108 (2008).
+
 ----------
 
 .. _eamgn:
diff --git a/tools/eam_database/EAM_code b/tools/eam_database/EAM_code
index 6968a03aff..d339c87ab4 100644
--- a/tools/eam_database/EAM_code
+++ b/tools/eam_database/EAM_code
@@ -446,3 +446,31 @@ Zr
 1.0
 0.85
 1.15
+Cr
+2.493879
+1.793835
+17.641302
+19.60545
+8.604593
+7.170494
+1.551848
+1.827556
+0.18533
+0.277995
+-2.022754
+0.039608
+-0.183611
+-2.245972
+-2.02
+0.00
+-0.056517
+0.439144
+0.456
+-2.020038
+24
+51.9961
+0.439144
+7.170494
+0.277995
+0.85
+1.15
diff --git a/tools/eam_database/README b/tools/eam_database/README
index 8d42eb7a12..fa868b583b 100644
--- a/tools/eam_database/README
+++ b/tools/eam_database/README
@@ -1,22 +1,35 @@
 EAM database tool
 Xiaowang Zhou (Sandia), xzhou at sandia.gov
 
+Revised version including fixes from https://www.ctcms.nist.gov/potentials/entry/2004--Zhou-X-W-Johnson-R-A-Wadley-H-N-G--Al/
+
 based on this paper:
 
 X. W. Zhou, R. A. Johnson, and H. N. G. Wadley, Phys. Rev. B, 69,
 144113 (2004).
 
+Parameters for Cr were taken from:
+Lin Z B, Johnson R A and Zhigilei L V, Phys. Rev. B 77 214108 (2008)
+
 This tool can be used to create an DYNAMO-formatted EAM
-setfl file for alloy systems, using any combination 
+setfl file for alloy systems, using any combination
 of the elements discussed in the paper and listed in
 the EAM_code file, namely:
 
-Cu, Ag, Au, Ni, Pd, Pt, Al, Pb, Fe, Mo, Ta, W, Mg, Co, Ti, Zr
+Cu, Ag, Au, Ni, Pd, Pt, Al, Pb, Fe, Mo, Ta, W, Mg, Co, Ti, Zr, Cr
+
+WARNING: Please note that the parameter sets used here are all optimized
+for the pure metals of the individual elements and that mixing rules will
+be applied for creating the inter-element interactions.  Those are inferior
+to models where the mixed terms were specifically optimized for particular
+alloys.  Thus any potential files created with this tool should be used
+with care and test calculations (e.g. on multiple binary mixtures) performed
+to gauge the error.
 
 Steps:
 
 1) compile create.f -> a.out  (e.g. gfortran create.f)
 2) edit the input file EAM.input to list 2 or more desired elements to include
-3) a.out < EAM.input will create an EAM *.set file
-4) in DYNAMO or LAMMPS lingo, this is a setfl file
+3) a.out < EAM.input will create an *.eam.alloy potential file
+4) in DYNAMO or LAMMPS context this file is referred to as a setfl file
    that can be used with the LAMMPS pair_style eam/alloy command
diff --git a/tools/eam_database/create.f b/tools/eam_database/create.f
index 528b4251db..ce6f03a7ac 100644
--- a/tools/eam_database/create.f
+++ b/tools/eam_database/create.f
@@ -1,4 +1,5 @@
 C author: X. W. Zhou, xzhou@sandia.gov
+C updates by: Lucas Hale lucas.hale@nist.gov
 c      open(unit=5,file='a.i')
       call inter
 c      close(5)
@@ -9,6 +10,8 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
 c main subroutine.                                                c
 ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
       subroutine inter
+      implicit real*8 (a-h,o-z)
+      implicit integer (i-m)
       character*80 atomtype,atommatch,outfile,outelem
       namelist /funccard/ atomtype
       common /pass1/ re(16),fe(16),rhoe(16),alpha(16),
@@ -17,9 +20,9 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
      *   Fm0(16),Fm1(16),Fm2(16),Fm3(16),Fm4(16),
      *   fnn(16),Fn(16),rhoin(16),rhoout(16),rhol(16),
      *   rhoh(16),rhos(16)
-      common /pass2/ ielement(16),amass(16),Fr(5000,16),
-     *   rhor(5000,16),z2r(5000,16,16),ntypes,blat(16),
-     *   nrho,drho,nr,dr,rc,outfile,outelem
+      common /pass2/ amass(16),Fr(5000,16),rhor(5000,16),
+     *   z2r(5000,16,16),blat(16),drho,dr,rc,outfile,outelem
+      common /pass3/ ielement(16),ntypes,nrho,nr
       ntypes=0
 10    continue
       atomtype='none'
@@ -69,7 +72,7 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
          read(10,*) ramda1(ntypes)
          read(10,*) rhol(ntypes)
          read(10,*) rhoh(ntypes)
-         blat(ntypes)=sqrt(2.0)*re(ntypes)
+         blat(ntypes)=sqrt(2.0_8)*re(ntypes)
          rhoin(ntypes)=rhol(ntypes)*rhoe(ntypes)
          rhoout(ntypes)=rhoh(ntypes)*rhoe(ntypes)
       else
@@ -91,15 +94,15 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
          if (alatmax .lt. blat(i)) alatmax=blat(i)
          if (rhoemax .lt. rhoe(i)) rhoemax=rhoe(i)
 2     continue
-      rc=sqrt(10.0)/2.0*alatmax
-      rst=0.5
-      dr=rc/(nr-1.0)
-      fmax=-1.0
+      rc=sqrt(10.0_8)/2.0_8*alatmax
+      rst=0.5_8
+      dr=rc/(nr-1.0_8)
+      fmax=-1.0_8
       do i1=1,ntypes
          do i2=1,i1
          if ( i1 .eq. i2) then
             do i=1,nr
-               r=(i-1.0)*dr
+               r=(i-1.0_8)*dr
                if (r .lt. rst) r=rst
                call prof(i1,r,fvalue)
                if (fmax .lt. fvalue) fmax=fvalue
@@ -109,7 +112,7 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
             end do
          else
             do i=1,nr
-               r=(i-1.0)*dr
+               r=(i-1.0_8)*dr
                if (r .lt. rst) r=rst
                call pair(i1,i2,r,psi)
                z2r(i,i1,i2)=r*psi
@@ -119,12 +122,13 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
          end do
       end do
       rhom=fmax
-      if (rhom .lt. 2.0*rhoemax) rhom=2.0*rhoemax
-      if (rhom .lt. 100.0) rhom=100.0
-      drho=rhom/(nrho-1.0)
+      if (rhom .lt. 2.0_8*rhoemax) rhom=2.0_8*rhoemax
+      if (rhom .lt. 100.0_8) rhom=100.0_8
+      drho=rhom/(nrho-1.0_8)
       do 6 it=1,ntypes
       do 7 i=1,nrho
-         rhoF=(i-1.0)*drho
+         rhoF=(i-1)*drho
+         if (i .eq. 1) rhoF=0.0_8
          call embed(it,rhoF,emb)
          Fr(i,it)=emb
 7     continue
@@ -135,20 +139,24 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
 c This subroutine calculates the electron density.                c
 ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
       subroutine prof(it,r,f)
+      implicit real*8 (a-h,o-z)
+      implicit integer (i-m)
       common /pass1/ re(16),fe(16),rhoe(16),alpha(16),
      *   beta(16),beta1(16),A(16),B(16),cai(16),ramda(16),
      *   ramda1(16),Fi0(16),Fi1(16),Fi2(16),Fi3(16),
      *   Fm0(16),Fm1(16),Fm2(16),Fm3(16),Fm4(16),
      *   fnn(16),Fn(16),rhoin(16),rhoout(16),rhol(16),
      *   rhoh(16),rhos(16)
-      f=fe(it)*exp(-beta1(it)*(r/re(it)-1.0))
-      f=f/(1.0+(r/re(it)-ramda1(it))**20)
+      f=fe(it)*exp(-beta1(it)*(r/re(it)-1.0_8))
+      f=f/(1.0_8+(r/re(it)-ramda1(it))**20)
       return
       end
 ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
 c This subroutine calculates the pair potential.                  c
 ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
       subroutine pair(it1,it2,r,psi)
+      implicit real*8 (a-h,o-z)
+      implicit integer (i-m)
       common /pass1/ re(16),fe(16),rhoe(16),alpha(16),
      *   beta(16),beta1(16),A(16),B(16),cai(16),ramda(16),
      *   ramda1(16),Fi0(16),Fi1(16),Fi2(16),Fi3(16),
@@ -156,25 +164,25 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
      *   fnn(16),Fn(16),rhoin(16),rhoout(16),rhol(16),
      *   rhoh(16),rhos(16)
       if (it1 .eq. it2) then
-         psi1=A(it1)*exp(-alpha(it1)*(r/re(it1)-1.0))
-         psi1=psi1/(1.0+(r/re(it1)-cai(it1))**20)
-         psi2=B(it1)*exp(-beta(it1)*(r/re(it1)-1.0))
-         psi2=psi2/(1.0+(r/re(it1)-ramda(it1))**20)
+         psi1=A(it1)*exp(-alpha(it1)*(r/re(it1)-1.0_8))
+         psi1=psi1/(1.0_8+(r/re(it1)-cai(it1))**20)
+         psi2=B(it1)*exp(-beta(it1)*(r/re(it1)-1.0_8))
+         psi2=psi2/(1.0_8+(r/re(it1)-ramda(it1))**20)
          psi=psi1-psi2
       else
-         psi1=A(it1)*exp(-alpha(it1)*(r/re(it1)-1.0))
-         psi1=psi1/(1.0+(r/re(it1)-cai(it1))**20)
-         psi2=B(it1)*exp(-beta(it1)*(r/re(it1)-1.0))
-         psi2=psi2/(1.0+(r/re(it1)-ramda(it1))**20)
+         psi1=A(it1)*exp(-alpha(it1)*(r/re(it1)-1.0_8))
+         psi1=psi1/(1.0_8+(r/re(it1)-cai(it1))**20)
+         psi2=B(it1)*exp(-beta(it1)*(r/re(it1)-1.0_8))
+         psi2=psi2/(1.0_8+(r/re(it1)-ramda(it1))**20)
          psia=psi1-psi2
-         psi1=A(it2)*exp(-alpha(it2)*(r/re(it2)-1.0))
-         psi1=psi1/(1.0+(r/re(it2)-cai(it2))**20)
-         psi2=B(it2)*exp(-beta(it2)*(r/re(it2)-1.0))
-         psi2=psi2/(1.0+(r/re(it2)-ramda(it2))**20)
+         psi1=A(it2)*exp(-alpha(it2)*(r/re(it2)-1.0_8))
+         psi1=psi1/(1.0_8+(r/re(it2)-cai(it2))**20)
+         psi2=B(it2)*exp(-beta(it2)*(r/re(it2)-1.0_8))
+         psi2=psi2/(1.0_8+(r/re(it2)-ramda(it2))**20)
          psib=psi1-psi2
          call prof(it1,r,f1)
          call prof(it2,r,f2)
-         psi=0.5*(f2/f1*psia+f1/f2*psib)
+         psi=0.5_8*(f2/f1*psia+f1/f2*psib)
       endif
       return
       end
@@ -182,6 +190,8 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
 c This subroutine calculates the embedding energy.                c
 ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
       subroutine embed(it,rho,emb)
+      implicit real*8 (a-h,o-z)
+      implicit integer (i-m)
       common /pass1/ re(16),fe(16),rhoe(16),alpha(16),
      *   beta(16),beta1(16),A(16),B(16),cai(16),ramda(16),
      *   ramda1(16),Fi0(16),Fi1(16),Fi2(16),Fi3(16),
@@ -193,18 +203,20 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
       else 
          Fm33=Fm4(it)
       endif
-      if (rho .lt. rhoin(it)) then
+      if (rho .eq. 0.0_8) then
+        emb = 0.0_8
+      else if (rho .lt. rhoin(it)) then
          emb=Fi0(it)+
-     *       Fi1(it)*(rho/rhoin(it)-1.0)+
-     *       Fi2(it)*(rho/rhoin(it)-1.0)**2+
-     *       Fi3(it)*(rho/rhoin(it)-1.0)**3
+     *       Fi1(it)*(rho/rhoin(it)-1.0_8)+
+     *       Fi2(it)*(rho/rhoin(it)-1.0_8)**2+
+     *       Fi3(it)*(rho/rhoin(it)-1.0_8)**3
       else if (rho .lt. rhoout(it)) then
          emb=Fm0(it)+
-     *       Fm1(it)*(rho/rhoe(it)-1.0)+
-     *       Fm2(it)*(rho/rhoe(it)-1.0)**2+
-     *       Fm33*(rho/rhoe(it)-1.0)**3
+     *       Fm1(it)*(rho/rhoe(it)-1.0_8)+
+     *       Fm2(it)*(rho/rhoe(it)-1.0_8)**2+
+     *       Fm33*(rho/rhoe(it)-1.0_8)**3
       else
-         emb=Fn(it)*(1.0-fnn(it)*log(rho/rhos(it)))*
+         emb=Fn(it)*(1.0_8-fnn(it)*log(rho/rhos(it)))*
      *       (rho/rhos(it))**fnn(it)
       endif
       return
@@ -213,6 +225,8 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
 c write out set file.                                             c
 ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
       subroutine writeset
+      implicit real*8 (a-h,o-z)
+      implicit integer (i-m)
       character*80 outfile,outelem
       common /pass1/ re(16),fe(16),rhoe(16),alpha(16),
      *   beta(16),beta1(16),A(16),B(16),cai(16),ramda(16),
@@ -220,16 +234,20 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
      *   Fm0(16),Fm1(16),Fm2(16),Fm3(16),Fm4(16),
      *   fnn(16),Fn(16),rhoin(16),rhoout(16),rhol(16),
      *   rhoh(16),rhos(16)
-      common /pass2/ ielement(16),amass(16),Fr(5000,16),
-     *   rhor(5000,16),z2r(5000,16,16),ntypes,blat(16),
-     *   nrho,drho,nr,dr,rc,outfile,outelem
+      common /pass2/ amass(16),Fr(5000,16),rhor(5000,16),
+     *   z2r(5000,16,16),blat(16),drho,dr,rc,outfile,outelem
+      common /pass3/ ielement(16),ntypes,nrho,nr
       character*80 struc
+      character(8) date
       struc='fcc'
-      outfile = outfile(1:index(outfile,' ')-1)//'.set'
+      outfile = outfile(1:index(outfile,' ')-1)//'.eam.alloy'
       open(unit=1,file=outfile)
-      write(1,*)
-      write(1,*)
-      write(1,*)
+      call date_and_time(DATE=date)
+      write(1,*) ' DATE: ',date(1:4),'-',date(5:6),'-',date(7:8),'  ',
+     *   'CONTRIBUTOR: Xiaowang Zhou xzhou@sandia.gov and ',
+     *   'Lucas Hale lucas.hale@nist.gov ',
+     *   'CITATION: X. W. Zhou, R. A. Johnson, ',
+     *   'H. N. G. Wadley, Phys. Rev. B, 69, 144113(2004)'
       write(1,8)ntypes,outelem
 8     format(i5,' ',a24)
       write(1,9)nrho,drho,nr,dr,rc

From 7152231a10e1d1a86fb93e7e93d711fbbb366eed Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 20 Jan 2022 16:55:59 -0500
Subject: [PATCH 067/488] plug memory leak

---
 src/read_data.cpp | 15 ++++++++++-----
 1 file changed, 10 insertions(+), 5 deletions(-)

diff --git a/src/read_data.cpp b/src/read_data.cpp
index 574117e93e..1dd2d588a6 100644
--- a/src/read_data.cpp
+++ b/src/read_data.cpp
@@ -885,23 +885,28 @@ void ReadData::command(int narg, char **arg)
   // restore old styles, when reading with nocoeff flag given
 
   if (coeffflag == 0) {
-    if (force->pair) delete force->pair;
+    delete force->pair;
+    delete[] force->pair_style;
     force->pair = saved_pair;
     force->pair_style = saved_pair_style;
 
-    if (force->bond) delete force->bond;
+    delete force->bond;
+    delete[] force->bond_style;
     force->bond = saved_bond;
     force->bond_style = saved_bond_style;
 
-    if (force->angle) delete force->angle;
+    delete force->angle;
+    delete[] force->angle_style;
     force->angle = saved_angle;
     force->angle_style = saved_angle_style;
 
-    if (force->dihedral) delete force->dihedral;
+    delete force->dihedral;
+    delete[] force->dihedral_style;
     force->dihedral = saved_dihedral;
     force->dihedral_style = saved_dihedral_style;
 
-    if (force->improper) delete force->improper;
+    delete force->improper;
+    delete[] force->improper_style;
     force->improper = saved_improper;
     force->improper_style = saved_improper_style;
 

From 72026a58bfb603b0eec0d76c9a5c365b9e2f80ac Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 10 Feb 2022 21:05:12 -0500
Subject: [PATCH 068/488] make certain that "offset" is always initialized

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

diff --git a/src/MISC/pair_list.cpp b/src/MISC/pair_list.cpp
index d1051ecb11..eb83f02249 100644
--- a/src/MISC/pair_list.cpp
+++ b/src/MISC/pair_list.cpp
@@ -251,6 +251,7 @@ void PairList::settings(int narg, char **arg)
 
     style[npairs] = NONE;
     list_parm_t &par = params[npairs];
+    par.offset = 0.0;
     par.id1 = id1;
     par.id2 = id2;
 

From 0658abbdd476e928e9212ae792f4d9bfd60697d8 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 11 Jan 2022 11:46:08 -0500
Subject: [PATCH 069/488] silence possible warnings about missing files on
 "make clean-all"

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

diff --git a/src/Makefile b/src/Makefile
index 0a572d524d..07ab2b84c2 100644
--- a/src/Makefile
+++ b/src/Makefile
@@ -437,7 +437,7 @@ clean:
 
 clean-all:
 	rm -rf Obj_*
-	rm style_*.h packages_*.h lmpgitversion.h lmpinstalledpkgs.h
+	rm -f style_*.h packages_*.h lmpgitversion.h lmpinstalledpkgs.h
 
 clean-%:
 	@if [ $@ = "clean-serial" ]; \

From 97cf3455288ea58d597c549175b65712c0b58bca Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 14 Jan 2022 15:58:57 -0500
Subject: [PATCH 070/488] don't allow exceptions to "escape" a destructor

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

diff --git a/src/REAXFF/fix_reaxff_species.cpp b/src/REAXFF/fix_reaxff_species.cpp
index 1e0993d08a..c927480e2d 100644
--- a/src/REAXFF/fix_reaxff_species.cpp
+++ b/src/REAXFF/fix_reaxff_species.cpp
@@ -251,8 +251,10 @@ FixReaxFFSpecies::~FixReaxFFSpecies()
   if (me == 0) fclose(fp);
   if (me == 0 && posflag && multipos_opened) fclose(pos);
 
-  modify->delete_compute(fmt::format("SPECATOM_{}",id));
-  modify->delete_fix(fmt::format("SPECBOND_{}",id));
+  try {
+    modify->delete_compute(fmt::format("SPECATOM_{}",id));
+    modify->delete_fix(fmt::format("SPECBOND_{}",id));
+  } catch (std::exception &) {}
 }
 
 /* ---------------------------------------------------------------------- */

From 58a4694d920814fe080a31eae981bde0370ed2b9 Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Fri, 11 Feb 2022 13:39:24 -0700
Subject: [PATCH 071/488] Remove incorrect error check in ReaxFF

---
 src/OPENMP/pair_reaxff_omp.cpp | 8 --------
 src/REAXFF/pair_reaxff.cpp     | 9 ---------
 src/REAXFF/reaxff_types.h      | 1 -
 3 files changed, 18 deletions(-)

diff --git a/src/OPENMP/pair_reaxff_omp.cpp b/src/OPENMP/pair_reaxff_omp.cpp
index 6cf3e90575..574423126b 100644
--- a/src/OPENMP/pair_reaxff_omp.cpp
+++ b/src/OPENMP/pair_reaxff_omp.cpp
@@ -111,7 +111,6 @@ void PairReaxFFOMP::init_style()
 
   api->system->n = atom->nlocal; // my atoms
   api->system->N = atom->nlocal + atom->nghost; // mine + ghosts
-  api->system->bigN = static_cast<int> (atom->natoms);  // all atoms in the system
   api->system->wsize = comm->nprocs;
 
   if (atom->tag_enable == 0)
@@ -119,11 +118,6 @@ void PairReaxFFOMP::init_style()
   if (force->newton_pair == 0)
     error->all(FLERR,"Pair style reaxff/omp requires newton pair on");
 
-  // because system->bigN is an int, we cannot have more atoms than MAXSMALLINT
-
-  if (atom->natoms > MAXSMALLINT)
-    error->all(FLERR,"Too many atoms for pair style reaxff/omp");
-
   // need a half neighbor list w/ Newton off and ghost neighbors
   // built whenever re-neighboring occurs
 
@@ -153,7 +147,6 @@ void PairReaxFFOMP::setup()
   api->system->n = atom->nlocal; // my atoms
   api->system->N = atom->nlocal + atom->nghost; // mine + ghosts
   oldN = api->system->N;
-  api->system->bigN = static_cast<int> (atom->natoms);  // all atoms in the system
 
   if (api->system->N > nmax) {
     memory->destroy(num_nbrs_offset);
@@ -234,7 +227,6 @@ void PairReaxFFOMP::compute(int eflag, int vflag)
 
   api->system->n = atom->nlocal; // my atoms
   api->system->N = atom->nlocal + atom->nghost; // mine + ghosts
-  api->system->bigN = static_cast<int> (atom->natoms);  // all atoms in the system
   const int nall = api->system->N;
 
 #if defined(_OPENMP)
diff --git a/src/REAXFF/pair_reaxff.cpp b/src/REAXFF/pair_reaxff.cpp
index 758ee70ab7..deb735bac3 100644
--- a/src/REAXFF/pair_reaxff.cpp
+++ b/src/REAXFF/pair_reaxff.cpp
@@ -90,7 +90,6 @@ PairReaxFF::PairReaxFF(LAMMPS *lmp) : Pair(lmp)
   api->system->num_nbrs = 0;
   api->system->n = 0;                // my atoms
   api->system->N = 0;                // mine + ghosts
-  api->system->bigN = 0;             // all atoms in the system
   api->system->local_cap = 0;
   api->system->total_cap = 0;
   api->system->my_atoms = nullptr;
@@ -343,7 +342,6 @@ void PairReaxFF::init_style()
 
   api->system->n = atom->nlocal; // my atoms
   api->system->N = atom->nlocal + atom->nghost; // mine + ghosts
-  api->system->bigN = static_cast<int> (atom->natoms);  // all atoms in the system
   api->system->wsize = comm->nprocs;
 
   if (atom->tag_enable == 0)
@@ -351,11 +349,6 @@ void PairReaxFF::init_style()
   if (force->newton_pair == 0)
     error->all(FLERR,"Pair style reaxff requires newton pair on");
 
-  // because system->bigN is an int, we cannot have more atoms than MAXSMALLINT
-
-  if (atom->natoms > MAXSMALLINT)
-    error->all(FLERR,"Too many atoms for pair style reaxff");
-
   // need a half neighbor list w/ Newton off and ghost neighbors
   // built whenever re-neighboring occurs
 
@@ -383,7 +376,6 @@ void PairReaxFF::setup()
   api->system->n = atom->nlocal; // my atoms
   api->system->N = atom->nlocal + atom->nghost; // mine + ghosts
   oldN = api->system->N;
-  api->system->bigN = static_cast<int> (atom->natoms);  // all atoms in the system
 
   if (setup_flag == 0) {
 
@@ -464,7 +456,6 @@ void PairReaxFF::compute(int eflag, int vflag)
 
   api->system->n = atom->nlocal; // my atoms
   api->system->N = atom->nlocal + atom->nghost; // mine + ghosts
-  api->system->bigN = static_cast<int> (atom->natoms);  // all atoms in the system
 
   // setup data structures
 
diff --git a/src/REAXFF/reaxff_types.h b/src/REAXFF/reaxff_types.h
index c124a2639d..993b9798b2 100644
--- a/src/REAXFF/reaxff_types.h
+++ b/src/REAXFF/reaxff_types.h
@@ -195,7 +195,6 @@ struct LR_lookup_table;    // forward declaration
 struct reax_system {
   reax_interaction reax_param;
 
-  rc_bigint bigN;
   int n, N, numH;
   int local_cap, total_cap, Hcap;
   int wsize, my_rank, num_nbrs;

From 583c22d6e00638776d108446a541138c60ba677d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 16 Feb 2022 11:46:11 -0500
Subject: [PATCH 072/488] update tools/eam_database from upstream

---
 tools/eam_database/README         |  29 +-
 tools/eam_database/create.f       |   9 +-
 tools/eam_database/create_eam.py  | 165 ++++++++
 tools/eam_database/eamDatabase.py | 640 ++++++++++++++++++++++++++++++
 4 files changed, 833 insertions(+), 10 deletions(-)
 create mode 100644 tools/eam_database/create_eam.py
 create mode 100644 tools/eam_database/eamDatabase.py

diff --git a/tools/eam_database/README b/tools/eam_database/README
index fa868b583b..21f1fe15d1 100644
--- a/tools/eam_database/README
+++ b/tools/eam_database/README
@@ -1,9 +1,11 @@
 EAM database tool
-Xiaowang Zhou (Sandia), xzhou at sandia.gov
 
-Revised version including fixes from https://www.ctcms.nist.gov/potentials/entry/2004--Zhou-X-W-Johnson-R-A-Wadley-H-N-G--Al/
+Fortran version (create.f) by Xiaowang Zhou (Sandia), xzhou at sandia.gov
+with revisions by Lucas Hale lucas.hale at nist.gov from https://www.ctcms.nist.gov/potentials/entry/2004--Zhou-X-W-Johnson-R-A-Wadley-H-N-G--Al/
 
-based on this paper:
+Python version (create_eam.py) by Germain Clavier germain.clavier at gmail.com
+
+Most parameters based on this paper:
 
 X. W. Zhou, R. A. Johnson, and H. N. G. Wadley, Phys. Rev. B, 69,
 144113 (2004).
@@ -26,10 +28,25 @@ alloys.  Thus any potential files created with this tool should be used
 with care and test calculations (e.g. on multiple binary mixtures) performed
 to gauge the error.
 
-Steps:
+Steps (create.f):
 
 1) compile create.f -> a.out  (e.g. gfortran create.f)
 2) edit the input file EAM.input to list 2 or more desired elements to include
 3) a.out < EAM.input will create an *.eam.alloy potential file
-4) in DYNAMO or LAMMPS context this file is referred to as a setfl file
-   that can be used with the LAMMPS pair_style eam/alloy command
+
+Steps (create_eam.py):
+
+Usage: create_eam.py [-h] [-n NAME [NAME ...]] [-nr NR] [-nrho NRHO]
+
+options:
+  -n NAME [NAME ...], --names NAME [NAME ...]
+                        Element names
+  -nr NR                Number of point in r space [default 2000]
+  -nrho NRHO            Number of point in rho space [default 2000]
+
+1) you must have numpy installed
+2) run "python create_eam.py -n Ta Cu" with the list of desired elements
+3) this will create an *.eam.alloy potential file
+
+in DYNAMO or LAMMPS context the created file is referred to as a setfl file
+  that can be used with the LAMMPS pair_style eam/alloy command
diff --git a/tools/eam_database/create.f b/tools/eam_database/create.f
index ce6f03a7ac..54b0d55ab7 100644
--- a/tools/eam_database/create.f
+++ b/tools/eam_database/create.f
@@ -243,11 +243,12 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
       outfile = outfile(1:index(outfile,' ')-1)//'.eam.alloy'
       open(unit=1,file=outfile)
       call date_and_time(DATE=date)
-      write(1,*) ' DATE: ',date(1:4),'-',date(5:6),'-',date(7:8),'  ',
-     *   'CONTRIBUTOR: Xiaowang Zhou xzhou@sandia.gov and ',
-     *   'Lucas Hale lucas.hale@nist.gov ',
-     *   'CITATION: X. W. Zhou, R. A. Johnson, ',
+      write(1,*) 'DATE: ',date(1:4),'-',date(5:6),'-',date(7:8),
+     * ' UNITS: metal CONTRIBUTOR: Xiaowang Zhou xzhou@sandia.gov and ',
+     *                            'Lucas Hale lucas.hale@nist.gov '
+      write(1,*) 'CITATION: X. W. Zhou, R. A. Johnson, ',
      *   'H. N. G. Wadley, Phys. Rev. B, 69, 144113(2004)'
+      write(1,*) 'Generated by create.f'
       write(1,8)ntypes,outelem
 8     format(i5,' ',a24)
       write(1,9)nrho,drho,nr,dr,rc
diff --git a/tools/eam_database/create_eam.py b/tools/eam_database/create_eam.py
new file mode 100644
index 0000000000..8b230b87b4
--- /dev/null
+++ b/tools/eam_database/create_eam.py
@@ -0,0 +1,165 @@
+#!/usr/bin/env python3
+# -*- coding: utf-8 -*-
+
+"""
+Python version of the code Zhou04_create_v2.f
+original author: X. W. Zhou, xzhou@sandia.gov
+based on updates by: Lucas Hale lucas.hale@nist.gov
+written by: Germain Clavier g.m.g.c.clavier@tue.nl
+This script requires the numpy library.
+"""
+
+import sys
+import argparse as ap
+from datetime import date
+
+import numpy as np
+from eamDatabase import Database
+
+def prof(at, r):
+    atom = Database[at]
+    f = np.zeros(r.shape)
+    f = atom.fe * np.exp(-atom.beta1 * (r[r >= 0.5] / atom.re - 1.0))
+    f = f / (1.0 + (r / atom.re - atom.ramda1) ** 20)
+    return f
+
+
+def pair(at1, at2, r):
+    atom = Database[at1]
+    psi1 = atom.A * np.exp(-atom.alpha * (r / atom.re - 1.0))
+    psi1 /= 1.0 + (r / atom.re - atom.cai) ** 20
+    psi2 = atom.B * np.exp(-atom.beta * (r / atom.re - 1.0))
+    psi2 /= 1.0 + (r / atom.re - atom.ramda) ** 20
+    if at1 == at2:
+        psi = psi1 - psi2
+    else:
+        psia = psi1 - psi2
+        atom2 = Database[at2]
+        psi1 = atom2.A * np.exp(-atom2.alpha * (r / atom2.re - 1.0))
+        psi1 /= 1.0 + (r / atom2.re - atom2.cai) ** 20
+        psi2 = atom2.B * np.exp(-atom2.beta * (r / atom2.re - 1.0))
+        psi2 /= 1.0 + (r / atom2.re - atom2.ramda) ** 20
+        psib = psi1 - psi2
+        prof1 = prof(at1, r)
+        prof2 = prof(at2, r)
+        psi = 0.5 * (prof2 / prof1 * psia + prof1 / prof2 * psib)
+    return psi
+
+
+def embed(at, rho):
+    atom = Database[at]
+    Fm33 = np.zeros(rho.shape)
+    Fm33[rho < atom.rhoe] = atom.Fm3
+    Fm33[rho >= atom.rhoe] = atom.Fm4
+    emb = np.zeros(rho.shape)
+    for i, r in enumerate(rho):
+        if r == 0:
+            emb[i] = 0
+        elif r < atom.rhoin:
+            dr = r / atom.rhoin - 1
+            emb[i] = atom.Fi0 + atom.Fi1 * dr + atom.Fi2 * dr**2 + atom.Fi3 * dr**3
+        elif r < atom.rhoout:
+            dr = r / atom.rhoe - 1
+            emb[i] = atom.Fm0 + atom.Fm1 * dr + atom.Fm2 * dr**2 + Fm33[i] * dr**3
+        else:
+            dr = r / atom.rhos
+            emb[i] = atom.Fn * (1.0 - atom.fnn * np.log(dr)) * dr**atom.fnn
+    return emb
+
+def write_file(attypes, filename, Fr, rhor, z2r, nrho, drho, nr, dr, rc):
+    struc = "fcc"
+    with open(filename, "w") as f:
+        f.write("DATE: " + date.today().strftime("%Y-%m-%d") + " UNITS: metal")
+        f.write(" CONTRIBUTOR: Xiaowang Zhou xzhou@sandia.gov, Lucas Hale lucas.hale@nist.gov,")
+        f.write(" and Germain Clavier g.m.g.c.clavier@tue.nl/germain.clavier@gmail.com\n")
+        f.write(" CITATION: X. W. Zhou, R. A. Johnson, H. N. G. Wadley, Phys. Rev. B, 69, 144113(2004)\n")
+        f.write("Generated by create_eam.py\n")
+        f.write("{:<5d} {:<24}\n".format(len(attypes), " ".join(attypes)))
+        f.write("{:<5d} {:<24.16e} {:<5d} {:<24.16e} {:<24.16e}\n".format(nrho, drho, nr, dr, rc))
+        for at in attypes:
+            atom = Database[at]
+            f.write(
+                "{:>5d} {:>15.5f} {:>15.5f} {:>8}\n".format(
+                    atom.ielement, atom.amass, atom.blat, struc
+                )
+            )
+            for i, fr in enumerate(Fr[at]):
+                f.write(" {:>24.16E}".format(fr))
+                if not (i + 1) % 5:
+                    f.write("\n")
+            for i, rho in enumerate(rhor[at]):
+                f.write(" {:>24.16E}".format(rho))
+                if not (i + 1) % 5:
+                    f.write("\n")
+        for n1 in range(len(attypes)):
+            for n2 in range(n1 + 1):
+                for i, z in enumerate(z2r[n1, n2]):
+                    f.write(" {:>24.16E}".format(z))
+                    if not (i + 1) % 5:
+                        f.write("\n")
+
+def create_eam(argv=None):
+    parser = ap.ArgumentParser(description="Script to create EAM alloy potential files.")
+
+    parser.add_argument("-n", "--names", dest="name", nargs="+",
+                        help="Element names")
+    parser.add_argument("-nr", dest="nr", type=int, default=2000,
+                        help="Number of point in r space [default 2000]")
+    parser.add_argument("-nrho", dest="nrho", type=int, default=2000,
+                        help="Number of point in rho space [default 2000]")
+    args = parser.parse_args(argv)
+    if not args.name:
+        parser.print_help()
+        sys.exit("")
+
+    atnames = args.name
+    nr = args.nr
+    nrho = args.nrho
+
+    for n in atnames:
+        try:
+            Database[n]
+        except KeyError:
+            output = "Element {} not found in database.\n".format(n)
+            valid = "Supported elements are: {}".format(" ".join(Database.keys()))
+            sys.exit("".join([output, valid]))
+
+    ntypes = len(atnames)
+    outfilename = "".join([*atnames, ".eam.alloy"])
+    rhor = {}
+    Fr = {}
+
+    alatmax = max([Database[at].blat for at in atnames])
+    rhoemax = max([Database[at].rhoe for at in atnames])
+    rc = np.sqrt(10.0) / 2.0 * alatmax
+    rst = 0.5
+    r = np.linspace(0.0, rc, num=nr, dtype=np.double)
+    dr = r[1] - r[0]
+    r[r < rst] = rst
+    z2r = np.zeros([ntypes, ntypes, nr])
+    rhomax = -np.inf
+
+    for i, n1 in enumerate(atnames):
+        for j, n2 in enumerate(atnames):
+            if j > i:
+                continue
+            if i == j:
+                rhor[n1] = prof(n1, r)
+                rhomax = max(rhomax,np.max(rhor[n1]))
+                z2r[i, j, :] = r * pair(n1, n2, r)
+            else:
+                z2r[i, j, :] = r * pair(n1, n2, r)
+    z2r = np.where(z2r, z2r, z2r.transpose((1, 0, 2)))
+    rhomax = max(rhomax, 2.0 * rhoemax, 100.0)
+    rho = np.linspace(0.0, rhomax, num=nrho, dtype=np.double)
+    drho = rho[1] - rho[0]
+    for i, n1 in enumerate(atnames):
+        Fr[n1] = embed(n1, rho)
+
+    write_file(atnames, outfilename, Fr, rhor, z2r, nrho, drho, nr, dr, rc)
+
+if __name__ == "__main__":
+    try:
+        create_eam(sys.argv[1:])
+    except KeyboardInterrupt as exc:
+        raise SystemExit("User interruption.") from exc
diff --git a/tools/eam_database/eamDatabase.py b/tools/eam_database/eamDatabase.py
new file mode 100644
index 0000000000..db70b7d2b7
--- /dev/null
+++ b/tools/eam_database/eamDatabase.py
@@ -0,0 +1,640 @@
+#!/usr/bin/env python3
+# -*- coding: utf-8 -*-
+
+"""
+Python version of the code Zhou04_create_v2.f
+original author: X. W. Zhou, xzhou@sandia.gov
+based on updates by: Lucas Hale lucas.hale@nist.gov
+written by: Germain Clavier g.m.g.c.clavier@tue.nl
+
+This file contains atom attributes for the EAM model and alloy combination. The
+original file is EAM_code. It is designed to be used with create_eam.py script.
+To add new contribution, just add new AtType instances.
+"""
+
+import math
+
+class AtType:
+    def __init__(
+        self,
+        name,
+        re,
+        fe,
+        rhoe,
+        rhos,
+        alpha,
+        beta,
+        A,
+        B,
+        cai,
+        ramda,
+        Fi0,
+        Fi1,
+        Fi2,
+        Fi3,
+        Fm0,
+        Fm1,
+        Fm2,
+        Fm3,
+        fnn,
+        Fn,
+        ielement,
+        amass,
+        Fm4,
+        beta1,
+        ramda1,
+        rhol,
+        rhoh,
+    ):
+        self.name = name
+        self.re = re
+        self.fe = fe
+        self.rhoe = rhoe
+        self.rhos = rhos
+        self.alpha = alpha
+        self.beta = beta
+        self.A = A
+        self.B = B
+        self.cai = cai
+        self.ramda = ramda
+        self.Fi0 = Fi0
+        self.Fi1 = Fi1
+        self.Fi2 = Fi2
+        self.Fi3 = Fi3
+        self.Fm0 = Fm0
+        self.Fm1 = Fm1
+        self.Fm2 = Fm2
+        self.Fm3 = Fm3
+        self.fnn = fnn
+        self.Fn = Fn
+        self.ielement = ielement
+        self.amass = amass
+        self.Fm4 = Fm4
+        self.beta1 = beta1
+        self.ramda1 = ramda1
+        self.rhol = rhol
+        self.rhoh = rhoh
+        self.blat = math.sqrt(2.0) * self.re
+        self.rhoin = self.rhol * self.rhoe
+        self.rhoout = self.rhoh * self.rhoe
+
+    def __repr__(self):
+        output = """{}:
+        re = {}; fe = {}
+        rhoe = {}; rhos = {};
+        alpha = {}; beta = {};
+        A = {}; B = {}
+        cai = {}; ramda = {}
+        Fi0 = {}; Fi1 = {}; Fi2 = {}; Fi3 = {}
+        Fm0 = {}; Fm1 = {}; Fm2 = {}; Fm3 = {}; Fm4 = {}
+        fnn = {}; Fn = {}
+        ielement = {}; amass = {}
+        beta1 = {}; ramda1 = {}
+        rhol = {}; rhoh = {}
+        blat = {}; rhoin = {}; rhoout = {}"""
+        return output.format(
+            self.name,
+            self.re,
+            self.fe,
+            self.rhoe,
+            self.rhos,
+            self.alpha,
+            self.beta,
+            self.A,
+            self.B,
+            self.cai,
+            self.ramda,
+            self.Fi0,
+            self.Fi1,
+            self.Fi2,
+            self.Fi3,
+            self.Fm0,
+            self.Fm1,
+            self.Fm2,
+            self.Fm3,
+            self.Fm4,
+            self.fnn,
+            self.Fn,
+            self.ielement,
+            self.amass,
+            self.beta1,
+            self.ramda1,
+            self.rhol,
+            self.rhoh,
+            self.blat,
+            self.rhoin,
+            self.rhoout,
+        )
+
+
+Database = {}
+Database["Cu"] = AtType(
+    "Cu",           # Name
+    2.556162,       # re
+    1.554485,       # fe
+    21.175871,      # rhoe
+    21.175395,      # rhos
+    8.127620,       # alpha
+    4.334731,       # beta
+    0.396620,       # A
+    0.548085,       # B
+    0.308782,       # cai
+    0.756515,       # ramda
+    -2.170269,      # Fi0
+    -0.263788,      # Fi1
+    1.088878,       # Fi2
+    -0.817603,      # Fi3
+    -2.19,          # Fm0
+    0.00,           # Fm1
+    0.561830,       # Fm2
+    -2.100595,      # Fm3
+    0.310490,       # fnn
+    -2.186568,      # Fn
+    29,             # ielement
+    63.546,         # amass
+    -2.100595,      # Fm4
+    4.334731,       # beta1
+    0.756515,       # ramda1
+    0.85,           # rhol
+    1.15,           # rhoh
+)
+Database["Ag"] = AtType(
+    "Ag",
+    2.891814,
+    1.106232,
+    14.604100,
+    14.604144,
+    9.132010,
+    4.870405,
+    0.277758,
+    0.419611,
+    0.339710,
+    0.750758,
+    -1.729364,
+    -0.255882,
+    0.912050,
+    -0.561432,
+    -1.75,
+    0.00,
+    0.744561,
+    -1.150650,
+    0.783924,
+    -1.748423,
+    47,
+    107.8682,
+    -1.150650,
+    4.870405,
+    0.750758,
+    0.85,
+    1.15,
+)
+Database["Au"] = AtType(
+    "Au",
+    2.885034,
+    1.529021,
+    19.991632,
+    19.991509,
+    9.516052,
+    5.075228,
+    0.229762,
+    0.356666,
+    0.356570,
+    0.748798,
+    -2.937772,
+    -0.500288,
+    1.601954,
+    -0.835530,
+    -2.98,
+    0.00,
+    1.706587,
+    -1.134778,
+    1.021095,
+    -2.978815,
+    79,
+    196.96654,
+    -1.134778,
+    5.075228,
+    0.748798,
+    0.85,
+    1.15,
+)
+Database["Ni"] = AtType(
+    "Ni",
+    2.488746,
+    2.007018,
+    27.562015,
+    27.562031,
+    8.383453,
+    4.471175,
+    0.429046,
+    0.633531,
+    0.443599,
+    0.820658,
+    -2.693513,
+    -0.076445,
+    0.241442,
+    -2.375626,
+    -2.70,
+    0.00,
+    0.265390,
+    -0.152856,
+    0.445470,
+    -2.7,
+    28,
+    58.6934,
+    -0.152856,
+    4.471175,
+    0.820658,
+    0.85,
+    1.15,
+)
+Database["Pd"] = AtType(
+    "Pd",
+    2.750897,
+    1.595417,
+    21.335246,
+    21.940073,
+    8.697397,
+    4.638612,
+    0.406763,
+    0.598880,
+    0.397263,
+    0.754799,
+    -2.321006,
+    -0.473983,
+    1.615343,
+    -0.231681,
+    -2.36,
+    0.00,
+    1.481742,
+    -1.675615,
+    1.130000,
+    -2.352753,
+    46,
+    106.42,
+    -1.675615,
+    4.638612,
+    0.754799,
+    0.85,
+    1.15,
+)
+Database["Pt"] = AtType(
+    "Pt",
+    2.771916,
+    2.336509,
+    33.367564,
+    35.205357,
+    7.105782,
+    3.789750,
+    0.556398,
+    0.696037,
+    0.385255,
+    0.770510,
+    -1.455568,
+    -2.149952,
+    0.528491,
+    1.222875,
+    -4.17,
+    0.00,
+    3.010561,
+    -2.420128,
+    1.450000,
+    -4.145597,
+    78,
+    195.08,
+    -2.420128,
+    3.789750,
+    0.770510,
+    0.25,
+    1.15,
+)
+Database["Al"] = AtType(
+    "Al",
+    2.863924,
+    1.403115,
+    20.418205,
+    23.195740,
+    6.613165,
+    3.527021,
+    0.314873,
+    0.365551,
+    0.379846,
+    0.759692,
+    -2.807602,
+    -0.301435,
+    1.258562,
+    -1.247604,
+    -2.83,
+    0.00,
+    0.622245,
+    -2.488244,
+    0.785902,
+    -2.824528,
+    13,
+    26.981539,
+    -2.488244,
+    3.527021,
+    0.759692,
+    0.85,
+    1.15,
+)
+Database["Pb"] = AtType(
+    "Pb",
+    3.499723,
+    0.647872,
+    8.450154,
+    8.450063,
+    9.121799,
+    5.212457,
+    0.161219,
+    0.236884,
+    0.250805,
+    0.764955,
+    -1.422370,
+    -0.210107,
+    0.682886,
+    -0.529378,
+    -1.44,
+    0.00,
+    0.702726,
+    -0.538766,
+    0.935380,
+    -1.439436,
+    82,
+    207.2,
+    -0.538766,
+    5.212457,
+    0.764955,
+    0.85,
+    1.15,
+)
+Database["Fe"] = AtType(
+    "Fe",
+    2.481987,
+    1.885957,
+    20.041463,
+    20.041463,
+    9.818270,
+    5.236411,
+    0.392811,
+    0.646243,
+    0.170306,
+    0.340613,
+    -2.534992,
+    -0.059605,
+    0.193065,
+    -2.282322,
+    -2.54,
+    0.00,
+    0.200269,
+    -0.148770,
+    0.391750,
+    -2.539945,
+    26,
+    55.847,
+    -0.148770,
+    5.236411,
+    0.340613,
+    0.85,
+    1.15,
+)
+Database["Mo"] = AtType(
+    "Mo",
+    2.728100,
+    2.723710,
+    29.354065,
+    29.354065,
+    8.393531,
+    4.476550,
+    0.708787,
+    1.120373,
+    0.137640,
+    0.275280,
+    -3.692913,
+    -0.178812,
+    0.380450,
+    -3.133650,
+    -3.71,
+    0.00,
+    0.875874,
+    0.776222,
+    0.790879,
+    -3.712093,
+    42,
+    95.94,
+    0.776222,
+    4.476550,
+    0.275280,
+    0.85,
+    1.15,
+)
+Database["Ta"] = AtType(
+    "Ta",
+    2.860082,
+    3.086341,
+    33.787168,
+    33.787168,
+    8.489528,
+    4.527748,
+    0.611679,
+    1.032101,
+    0.176977,
+    0.353954,
+    -5.103845,
+    -0.405524,
+    1.112997,
+    -3.585325,
+    -5.14,
+    0.00,
+    1.640098,
+    0.221375,
+    0.848843,
+    -5.141526,
+    73,
+    180.9479,
+    0.221375,
+    4.527748,
+    0.353954,
+    0.85,
+    1.15,
+)
+Database["W"] = AtType(
+    "W",
+    2.740840,
+    3.487340,
+    37.234847,
+    37.234847,
+    8.900114,
+    4.746728,
+    0.882435,
+    1.394592,
+    0.139209,
+    0.278417,
+    -4.946281,
+    -0.148818,
+    0.365057,
+    -4.432406,
+    -4.96,
+    0.00,
+    0.661935,
+    0.348147,
+    0.582714,
+    -4.961306,
+    74,
+    183.84,
+    0.348147,
+    4.746728,
+    0.278417,
+    0.85,
+    1.15,
+)
+Database["Mg"] = AtType(
+    "Mg",
+    3.196291,
+    0.544323,
+    7.132600,
+    7.132600,
+    10.228708,
+    5.455311,
+    0.137518,
+    0.225930,
+    0.5,
+    1.0,
+    -0.896473,
+    -0.044291,
+    0.162232,
+    -0.689950,
+    -0.90,
+    0.00,
+    0.122838,
+    -0.226010,
+    0.431425,
+    -0.899702,
+    12,
+    24.305,
+    -0.226010,
+    5.455311,
+    1.0,
+    0.85,
+    1.15,
+)
+Database["Co"] = AtType(
+    "Co",
+    2.505979,
+    1.975299,
+    27.206789,
+    27.206789,
+    8.679625,
+    4.629134,
+    0.421378,
+    0.640107,
+    0.5,
+    1.0,
+    -2.541799,
+    -0.219415,
+    0.733381,
+    -1.589003,
+    -2.56,
+    0.00,
+    0.705845,
+    -0.687140,
+    0.694608,
+    -2.559307,
+    27,
+    58.9332,
+    -0.687140,
+    4.629134,
+    1.0,
+    0.85,
+    1.15,
+)
+Database["Ti"] = AtType(
+    "Ti",
+    2.933872,
+    1.863200,
+    25.565138,
+    25.565138,
+    8.775431,
+    4.680230,
+    0.373601,
+    0.570968,
+    0.5,
+    1.0,
+    -3.203773,
+    -0.198262,
+    0.683779,
+    -2.321732,
+    -3.22,
+    0.00,
+    0.608587,
+    -0.750710,
+    0.558572,
+    -3.219176,
+    22,
+    47.88,
+    -0.750710,
+    4.680230,
+    1.0,
+    0.85,
+    1.15,
+)
+Database["Zr"] = AtType(
+    "Zr",
+    3.199978,
+    2.230909,
+    30.879991,
+    30.879991,
+    8.559190,
+    4.564902,
+    0.424667,
+    0.640054,
+    0.5,
+    1.0,
+    -4.485793,
+    -0.293129,
+    0.990148,
+    -3.202516,
+    -4.51,
+    0.00,
+    0.928602,
+    -0.981870,
+    0.597133,
+    -4.509025,
+    40,
+    91.224,
+    -0.981870,
+    4.564902,
+    1.0,
+    0.85,
+    1.15,
+)
+Database["Cr"] = AtType(
+    "Cr",
+    2.493879,
+1.793835,
+17.641302,
+19.60545,
+8.604593,
+7.170494,
+1.551848,
+1.827556,
+0.18533,
+0.277995,
+-2.022754,
+0.039608,
+-0.183611,
+-2.245972,
+-2.02,
+0.00,
+-0.056517,
+0.439144,
+0.456,
+-2.020038,
+24,
+51.9961,
+0.439144,
+7.170494,
+0.277995,
+0.85,
+1.15
+)

From c68015ca8723ff12c27ac6d5f496f5fa0f61daa8 Mon Sep 17 00:00:00 2001
From: Michael Brown <michael.w.brown@intel.com>
Date: Thu, 17 Feb 2022 09:37:01 -0800
Subject: [PATCH 073/488] Bug fix for Intel package skip lists with multiple
 runs.

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

diff --git a/src/INTEL/npair_skip_intel.cpp b/src/INTEL/npair_skip_intel.cpp
index 32da0abff8..85bc84eb7d 100644
--- a/src/INTEL/npair_skip_intel.cpp
+++ b/src/INTEL/npair_skip_intel.cpp
@@ -55,7 +55,8 @@ NPairSkipIntel::~NPairSkipIntel() {
 void NPairSkipIntel::copy_neighbor_info()
 {
   NPair::copy_neighbor_info();
-  if (_full_props) delete []_full_props;
+  // Only need to set _full_props once; npair object deleted for changes
+  if (_full_props) return;
   _full_props = new int[neighbor->nrequest];
   for (int i = 0; i < neighbor->nrequest; i++)
     _full_props[i] = neighbor->requests[i]->full;

From 58eb331b08f06c7fb3d2767e0741e469124e1d46 Mon Sep 17 00:00:00 2001
From: ali <annalieseehlen2020@u.northwestern.edu>
Date: Mon, 21 Feb 2022 17:25:13 -0600
Subject: [PATCH 074/488] Python 3 compatibility for log commands in
 tools/python

---
 tools/python/log2txt.py   |   4 +-
 tools/python/logplot.py   |   5 +-
 tools/python/pizza/log.py | 104 ++++++++++++++++++++------------------
 3 files changed, 61 insertions(+), 52 deletions(-)

diff --git a/tools/python/log2txt.py b/tools/python/log2txt.py
index 6e4f2ce0c1..375ec6af08 100755
--- a/tools/python/log2txt.py
+++ b/tools/python/log2txt.py
@@ -10,13 +10,15 @@
 #                    if no columns listed, all columns are included
 # Author:  Steve Plimpton (Sandia), sjplimp at sandia.gov
 
+from __future__ import print_function
+
 import sys,os
 path = os.environ["LAMMPS_PYTHON_TOOLS"]
 sys.path.append(path)
 from log import log
 
 if len(sys.argv) < 3:
-  raise StandardError, "Syntax: log2txt.py log.lammps data.txt X Y ..."
+  raise Exception("Syntax: log2txt.py log.lammps data.txt X Y ...")
 
 logfile = sys.argv[1]
 datafile = sys.argv[2]
diff --git a/tools/python/logplot.py b/tools/python/logplot.py
index 581cfc9160..632a6a7cbd 100755
--- a/tools/python/logplot.py
+++ b/tools/python/logplot.py
@@ -1,4 +1,4 @@
-#!/usr/bin/env python -i
+#!/usr/bin/env python
 
 # Script:  logplot.py
 # Purpose: use GnuPlot to plot two columns from a LAMMPS log file
@@ -15,7 +15,7 @@ from log import log
 from gnu import gnu
 
 if len(sys.argv) != 4:
-  raise StandardError, "Syntax: logplot.py log.lammps X Y"
+  raise Exception("Syntax: logplot.py log.lammps X Y")
 
 logfile = sys.argv[1]
 xlabel = sys.argv[2]
@@ -25,4 +25,3 @@ lg = log(logfile)
 x,y = lg.get(xlabel,ylabel)
 g = gnu()
 g.plot(x,y)
-print "Type Ctrl-D to exit Python"
diff --git a/tools/python/pizza/log.py b/tools/python/pizza/log.py
index a255af2030..a2a6c54beb 100644
--- a/tools/python/pizza/log.py
+++ b/tools/python/pizza/log.py
@@ -6,6 +6,8 @@
 # certain rights in this software.  This software is distributed under
 # the GNU General Public License.
 
+from __future__ import print_function
+
 # log tool
 
 oneline = "Read LAMMPS log files and extract thermodynamic data"
@@ -64,7 +66,7 @@ class log:
 
   # --------------------------------------------------------------------
 
-  def __init__(self,*list):
+  def __init__(self,*arglist):
     self.nvec = 0
     self.names = []
     self.ptr = {}
@@ -72,18 +74,18 @@ class log:
 
     # flist = list of all log file names
 
-    words = list[0].split()
+    words = arglist[0].split()
     self.flist = []
     for word in words: self.flist += glob.glob(word)
-    if len(self.flist) == 0 and len(list) == 1:
-      raise StandardError,"no log file specified"
+    if len(self.flist) == 0 and len(arglist) == 1:
+      raise Exception("no log file specified")
 
-    if len(list) == 1:
+    if len(arglist) == 1:
       self.increment = 0
       self.read_all()
     else:
       if len(self.flist) > 1:
-        raise StandardError,"can only incrementally read one log file"
+        raise Exception("can only incrementally read one log file")
       self.increment = 1
       self.eof = 0
 
@@ -92,24 +94,23 @@ class log:
 
   def read_all(self):
     self.read_header(self.flist[0])
-    if self.nvec == 0: raise StandardError,"log file has no values"
+    if self.nvec == 0: raise Exception("log file has no values")
 
     # read all files
 
     for file in self.flist: self.read_one(file)
-    print
 
     # sort entries by timestep, cull duplicates
 
-    self.data.sort(self.compare)
+    self.data.sort(key=(lambda elem: elem[0])) 
     self.cull()
     self.nlen = len(self.data)
-    print "read %d log entries" % self.nlen
+    print("read %d log entries" % self.nlen)
 
   # --------------------------------------------------------------------
 
   def next(self):
-    if not self.increment: raise StandardError,"cannot read incrementally"
+    if not self.increment: raise Exception("cannot read incrementally")
 
     if self.nvec == 0:
       try: open(self.flist[0],'r')
@@ -124,12 +125,12 @@ class log:
 
   def get(self,*keys):
     if len(keys) == 0:
-      raise StandardError, "no log vectors specified"
+      raise Exception( "no log vectors specified" )
 
-    map = []
+    colmap = []
     for key in keys:
-      if self.ptr.has_key(key):
-        map.append(self.ptr[key])
+      if key in self.ptr:
+        colmap.append(self.ptr[key])
       else:
         count = 0
         for i in range(self.nvec):
@@ -137,15 +138,15 @@ class log:
             count += 1
             index = i
         if count == 1:
-          map.append(index)
+          colmap.append(index)
         else:
-          raise StandardError, "unique log vector %s not found" % key
+          raise Exception( "unique log vector %s not found" % key)
 
     vecs = []
     for i in range(len(keys)):
       vecs.append(self.nlen * [0])
-      for j in xrange(self.nlen):
-        vecs[i][j] = self.data[j][map[i]]
+      for j in range(self.nlen):
+        vecs[i][j] = self.data[j][colmap[i]]
 
     if len(keys) == 1: return vecs[0]
     else: return vecs
@@ -154,10 +155,10 @@ class log:
 
   def write(self,filename,*keys):
     if len(keys):
-      map = []
+      colmap = []
       for key in keys:
-        if self.ptr.has_key(key):
-          map.append(self.ptr[key])
+        if key in self.ptr:
+          colmap.append(self.ptr[key])
         else:
           count = 0
           for i in range(self.nvec):
@@ -165,17 +166,25 @@ class log:
               count += 1
               index = i
           if count == 1:
-            map.append(index)
+            colmap.append(index)
           else:
-            raise StandardError, "unique log vector %s not found" % key
+            raise Exception( "unique log vector %s not found" % key)
     else:
-      map = range(self.nvec)
+      colmap = range(self.nvec)
 
     f = open(filename,"w")
-    for i in xrange(self.nlen):
-      for j in xrange(len(map)):
-        print >>f,self.data[i][map[j]],
-      print >>f
+
+    # write col names from dict in the right order
+    colnames = [k for j in colmap for k,v in self.ptr.items() if v == j]
+    for j in range(len(colnames)):
+        print(colnames[j], file=f, end=" ")
+    print("\n", file=f, end="")
+
+    # write data
+    for i in range(self.nlen):
+      for j in range(len(colmap)):
+        print(self.data[i][colmap[j]],file=f,end=" "),
+      print("\n",file=f,end="")
     f.close()
 
   # --------------------------------------------------------------------
@@ -243,18 +252,18 @@ class log:
 
   # --------------------------------------------------------------------
 
-  def read_one(self,*list):
+  def read_one(self,*arglist):
 
-    # if 2nd arg exists set file ptr to that value
+    # if 2nd arg exists set file ptr io that value
     # read entire (rest of) file into txt
 
-    file = list[0]
+    file = arglist[0]
     if file[-3:] == ".gz":
       f = popen("%s -c %s" % (PIZZA_GUNZIP,file),'rb')
     else:
       f = open(file,'rb')
 
-    if len(list) == 2: f.seek(list[1])
+    if len(arglist) == 2: f.seek(arglist[1])
     txt = f.read()
     if file[-3:] == ".gz": eof = 0
     else: eof = f.tell()
@@ -270,12 +279,12 @@ class log:
       # set start = position in file to start looking for next chunk
       # rewind eof if final entry is incomplete
 
-      s1 = txt.find(self.firststr,start)
-      s2 = txt.find("Loop time of",start+1)
+      s1 = txt.find(self.firststr.encode('utf-8'),start)
+      s2 = txt.find("Loop time of".encode('utf-8'),start+1)
 
       if s1 >= 0 and s2 >= 0 and s1 < s2:    # found s1,s2 with s1 before s2
         if self.style == 2:
-          s1 = txt.find("\n",s1) + 1
+          s1 = txt.find("\n".encode('utf-8'),s1) + 1
       elif s1 >= 0 and s2 >= 0 and s2 < s1:  # found s1,s2 with s2 before s1
         s1 = 0
       elif s1 == -1 and s2 >= 0:             # found s2, but no s1
@@ -284,25 +293,25 @@ class log:
       elif s1 >= 0 and s2 == -1:             # found s1, but no s2
         last = 1
         if self.style == 1:
-          s2 = txt.rfind("\n--",s1) + 1
+          s2 = txt.rfind("\n--".encode('utf-8'),s1) + 1
         else:
-          s1 = txt.find("\n",s1) + 1
-          s2 = txt.rfind("\n",s1) + 1
+          s1 = txt.find("\n".encode('utf-8'),s1) + 1
+          s2 = txt.rfind("\n".encode('utf-8'),s1) + 1
         eof -= len(txt) - s2
       elif s1 == -1 and s2 == -1:            # found neither
                                              # could be end-of-file section
                                              # or entire read was one chunk
 
-        if txt.find("Loop time of",start) == start:   # end of file, so exit
+        if txt.find("Loop time of".encode('utf-8'),start) == start:   # end of file, so exit
           eof -= len(txt) - start                     # reset eof to "Loop"
           break
 
         last = 1                                      # entire read is a chunk
         s1 = 0
         if self.style == 1:
-          s2 = txt.rfind("\n--",s1) + 1
+          s2 = txt.rfind("\n--".encode('utf-8'),s1) + 1
         else:
-          s2 = txt.rfind("\n",s1) + 1
+          s2 = txt.rfind("\n".encode('utf-8'),s1) + 1
         eof -= len(txt) - s2
         if s1 == s2: break
 
@@ -313,24 +322,23 @@ class log:
       # parse each entry for numeric fields, append to data
 
       if self.style == 1:
-        sections = chunk.split("\n--")
+        sections = chunk.split("\n--".encode('utf-8'))
         pat1 = re.compile("Step\s*(\S*)\s")
         pat2 = re.compile("=\s*(\S*)")
         for section in sections:
           word1 = [re.search(pat1,section).group(1)]
           word2 = re.findall(pat2,section)
           words = word1 + word2
-          self.data.append(map(float,words))
+          self.data.append(list(map(float,words)))
 
       else:
-        lines = chunk.split("\n")
+        lines = chunk.split("\n".encode('utf-8'))
         for line in lines:
           words = line.split()
-          self.data.append(map(float,words))
+          self.data.append(list(map(float,words)))
 
       # print last timestep of chunk
-
-      print int(self.data[len(self.data)-1][0]),
+      print(int(self.data[len(self.data)-1][0]),)
       sys.stdout.flush()
 
     return eof

From d0507559a4e96654a3577a52b0c5ca528cd5f31c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 24 Feb 2022 20:40:55 -0500
Subject: [PATCH 075/488] when updating ML-IAP due to adding/removing PYTHON we
 need to delete and re-add cythonize support

---
 src/ML-IAP/Install.sh | 17 ++++++++++++++++-
 1 file changed, 16 insertions(+), 1 deletion(-)

diff --git a/src/ML-IAP/Install.sh b/src/ML-IAP/Install.sh
index 08cdfecd88..3ee8a1360a 100755
--- a/src/ML-IAP/Install.sh
+++ b/src/ML-IAP/Install.sh
@@ -29,7 +29,7 @@ action () {
 # enforce package dependency
 if (test $1 = 1 || test $1 = 2) then
   if (test ! -e ../sna.h) then
-     echo "Must install SNAP package to use ML-IAP package"
+     echo "Must install ML-SNAP package to use ML-IAP package"
      exit 1
   fi
 fi
@@ -70,6 +70,21 @@ elif (test $1 = 0) then
 
 elif (test $1 = 2) then
   if (test "$(type cythonize 2> /dev/null)" != "" && test -e ../python_impl.cpp) then
+    if (test -e ../Makefile.package) then
+      sed -i -e 's/[^ \t]*-DMLIAP_PYTHON[^ \t]* //g' ../Makefile.package
+    fi
+    rm -f ../mliap_model_python_couple.cpp ../mliap_model_python_couple.h
+    sed -i -e '/^include.*python.*mliap_python.*$/d' ../Makefile.package.settings
+    if (test -e ../Makefile.package) then
+      sed -i -e 's|^PKG_INC =[ \t]*|&-DMLIAP_PYTHON |' ../Makefile.package
+    fi
+    if (test -e ../Makefile.package.settings) then
+      sed -i -e '/^include.*python.*mliap_python.*$/d' ../Makefile.package.settings
+      # multiline form needed for BSD sed on Macs
+      sed -i -e '4 i \
+include ..\/..\/lib\/python\/Makefile.mliap_python
+' ../Makefile.package.settings
+    fi
     cythonize -3 ../mliap_model_python_couple.pyx
   else
     rm -f ../mliap_model_python_couple.cpp ../mliap_model_python_couple.h

From fb480f22fcfbfeece723333b974dd56e68d9ddbb Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 24 Feb 2022 21:24:04 -0500
Subject: [PATCH 076/488] make cythonize detection compatible with /bin/dash on
 ubunutu

---
 src/ML-IAP/Install.sh | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/ML-IAP/Install.sh b/src/ML-IAP/Install.sh
index 3ee8a1360a..753dfae358 100755
--- a/src/ML-IAP/Install.sh
+++ b/src/ML-IAP/Install.sh
@@ -69,7 +69,7 @@ elif (test $1 = 0) then
   sed -i -e '/^include.*python.*mliap_python.*$/d' ../Makefile.package.settings
 
 elif (test $1 = 2) then
-  if (test "$(type cythonize 2> /dev/null)" != "" && test -e ../python_impl.cpp) then
+  if (type cythonize 2>&1 > /dev/null && test -e ../python_impl.cpp) then
     if (test -e ../Makefile.package) then
       sed -i -e 's/[^ \t]*-DMLIAP_PYTHON[^ \t]* //g' ../Makefile.package
     fi

From 16c61b3cc059aaa2b87b775b46b6fcf6714dd0ca Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 25 Feb 2022 16:36:24 -0500
Subject: [PATCH 077/488] add support for plumed 2.6.5, 2.6.6, 2.7.3, 2.7.4,
 and 2.8.0 (default 2.7.4)

---
 cmake/Modules/Packages/PLUMED.cmake | 4 ++--
 lib/plumed/Install.py               | 7 ++++++-
 2 files changed, 8 insertions(+), 3 deletions(-)

diff --git a/cmake/Modules/Packages/PLUMED.cmake b/cmake/Modules/Packages/PLUMED.cmake
index 0f063f3e14..1b660a2cc8 100644
--- a/cmake/Modules/Packages/PLUMED.cmake
+++ b/cmake/Modules/Packages/PLUMED.cmake
@@ -54,8 +54,8 @@ if(DOWNLOAD_PLUMED)
     set(PLUMED_BUILD_BYPRODUCTS "<INSTALL_DIR>/lib/libplumedWrapper.a")
   endif()
 
-  set(PLUMED_URL "https://github.com/plumed/plumed2/releases/download/v2.7.2/plumed-src-2.7.2.tgz" CACHE STRING "URL for PLUMED tarball")
-  set(PLUMED_MD5 "cfa0b4dd90a81c25d3302e8d97bfeaea" CACHE STRING "MD5 checksum of PLUMED tarball")
+  set(PLUMED_URL "https://github.com/plumed/plumed2/releases/download/v2.7.4/plumed-src-2.7.4.tgz" CACHE STRING "URL for PLUMED tarball")
+  set(PLUMED_MD5 "858e0b6aed173748fc85b6bc8a9dcb3e" CACHE STRING "MD5 checksum of PLUMED tarball")
 
   mark_as_advanced(PLUMED_URL)
   mark_as_advanced(PLUMED_MD5)
diff --git a/lib/plumed/Install.py b/lib/plumed/Install.py
index 548e51a5bc..772f09ca51 100644
--- a/lib/plumed/Install.py
+++ b/lib/plumed/Install.py
@@ -17,7 +17,7 @@ parser = ArgumentParser(prog='Install.py',
 
 # settings
 
-version = "2.7.1"
+version = "2.7.4"
 mode = "static"
 
 # help message
@@ -51,9 +51,14 @@ checksums = { \
         '2.6.0' : '204d2edae58d9b10ba3ad460cad64191', \
         '2.6.1' : '89a9a450fc6025299fe16af235957163', \
         '2.6.3' : 'a9f8028fd74528c2024781ea1fdefeee', \
+        '2.6.5' : 'b67356f027e5c2747823b0422c3b0ec2', \
+        '2.6.6' : '6b470dcdce04c221ea42d8500b03c49b', \
         '2.7.0' : '95f29dd0c067577f11972ff90dfc7d12', \
         '2.7.1' : '4eac6a462ec84dfe0cec96c82421b8e8', \
         '2.7.2' : 'cfa0b4dd90a81c25d3302e8d97bfeaea', \
+        '2.7.3' : 'f00cc82edfefe6bb3df934911dbe32fb', \
+        '2.7.4' : 'f858e0b6aed173748fc85b6bc8a9dcb3', \
+        '2.8.0' : '489b23daba70da78cf0506cbc31689c6', \
         }
 
 # parse and process arguments

From f688b9b6b57cfdcb031407047dd25ab964d6fbe0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 27 Feb 2022 11:57:40 -0500
Subject: [PATCH 078/488] use consistent names, avoid memory leaks, fix
 off-by-1 error in fourier dihedral

---
 src/INTEL/angle_charmm_intel.cpp      |  5 +--
 src/INTEL/angle_charmm_intel.h        |  2 +-
 src/INTEL/angle_harmonic_intel.cpp    |  6 +--
 src/INTEL/angle_harmonic_intel.h      |  2 +-
 src/INTEL/bond_fene_intel.cpp         |  5 +--
 src/INTEL/bond_fene_intel.h           |  2 +-
 src/INTEL/bond_harmonic_intel.cpp     |  5 +--
 src/INTEL/bond_harmonic_intel.h       |  2 +-
 src/INTEL/dihedral_charmm_intel.cpp   | 55 +++++++++++++--------------
 src/INTEL/dihedral_charmm_intel.h     |  8 ++--
 src/INTEL/dihedral_fourier_intel.cpp  | 40 +++++++++----------
 src/INTEL/dihedral_fourier_intel.h    |  8 ++--
 src/INTEL/dihedral_harmonic_intel.cpp | 37 +++++++++---------
 src/INTEL/dihedral_harmonic_intel.h   |  8 ++--
 src/INTEL/dihedral_opls_intel.cpp     | 45 +++++++++++-----------
 src/INTEL/dihedral_opls_intel.h       |  8 ++--
 src/INTEL/improper_cvff_intel.cpp     | 21 +++++-----
 src/INTEL/improper_cvff_intel.h       |  2 +-
 src/INTEL/improper_harmonic_intel.cpp | 21 +++++-----
 src/INTEL/improper_harmonic_intel.h   |  2 +-
 20 files changed, 135 insertions(+), 149 deletions(-)

diff --git a/src/INTEL/angle_charmm_intel.cpp b/src/INTEL/angle_charmm_intel.cpp
index 154e343135..d072b5dd17 100644
--- a/src/INTEL/angle_charmm_intel.cpp
+++ b/src/INTEL/angle_charmm_intel.cpp
@@ -363,13 +363,12 @@ void AngleCharmmIntel::pack_force_const(ForceConst<flt_t> &fc,
 template <class flt_t>
 void AngleCharmmIntel::ForceConst<flt_t>::set_ntypes(const int nangletypes,
                                                      Memory *memory) {
+  if (memory != nullptr) _memory = memory;
   if (nangletypes != _nangletypes) {
-    if (_nangletypes > 0)
-      _memory->destroy(fc);
+    _memory->destroy(fc);
 
     if (nangletypes > 0)
       _memory->create(fc,nangletypes,"anglecharmmintel.fc");
   }
   _nangletypes = nangletypes;
-  _memory = memory;
 }
diff --git a/src/INTEL/angle_charmm_intel.h b/src/INTEL/angle_charmm_intel.h
index 942ac942a1..fddf1433a4 100644
--- a/src/INTEL/angle_charmm_intel.h
+++ b/src/INTEL/angle_charmm_intel.h
@@ -60,7 +60,7 @@ class AngleCharmmIntel : public AngleCharmm {
     } fc_packed1;
 
     fc_packed1 *fc;
-    ForceConst() : _nangletypes(0) {}
+    ForceConst() : fc(nullptr), _nangletypes(0) {}
     ~ForceConst() { set_ntypes(0, nullptr); }
 
     void set_ntypes(const int nangletypes, Memory *memory);
diff --git a/src/INTEL/angle_harmonic_intel.cpp b/src/INTEL/angle_harmonic_intel.cpp
index a4aedb7ddd..5eaac898ff 100644
--- a/src/INTEL/angle_harmonic_intel.cpp
+++ b/src/INTEL/angle_harmonic_intel.cpp
@@ -343,13 +343,11 @@ void AngleHarmonicIntel::pack_force_const(ForceConst<flt_t> &fc,
 template <class flt_t>
 void AngleHarmonicIntel::ForceConst<flt_t>::set_ntypes(const int nangletypes,
                                                      Memory *memory) {
+  if (memory != nullptr) _memory = memory;
   if (nangletypes != _nangletypes) {
-    if (_nangletypes > 0)
-      _memory->destroy(fc);
-
+    _memory->destroy(fc);
     if (nangletypes > 0)
       _memory->create(fc,nangletypes,"anglecharmmintel.fc");
   }
   _nangletypes = nangletypes;
-  _memory = memory;
 }
diff --git a/src/INTEL/angle_harmonic_intel.h b/src/INTEL/angle_harmonic_intel.h
index 10bdcd9546..4ec9997939 100644
--- a/src/INTEL/angle_harmonic_intel.h
+++ b/src/INTEL/angle_harmonic_intel.h
@@ -60,7 +60,7 @@ class AngleHarmonicIntel : public AngleHarmonic {
     } fc_packed1;
 
     fc_packed1 *fc;
-    ForceConst() : _nangletypes(0) {}
+    ForceConst() : fc(nullptr), _nangletypes(0) {}
     ~ForceConst() { set_ntypes(0, nullptr); }
 
     void set_ntypes(const int nangletypes, Memory *memory);
diff --git a/src/INTEL/bond_fene_intel.cpp b/src/INTEL/bond_fene_intel.cpp
index 4c92b3109f..b1e63df42f 100644
--- a/src/INTEL/bond_fene_intel.cpp
+++ b/src/INTEL/bond_fene_intel.cpp
@@ -323,13 +323,12 @@ void BondFENEIntel::pack_force_const(ForceConst<flt_t> &fc,
 template <class flt_t>
 void BondFENEIntel::ForceConst<flt_t>::set_ntypes(const int nbondtypes,
                                                       Memory *memory) {
+  if (memory != nullptr) _memory = memory;
   if (nbondtypes != _nbondtypes) {
-    if (_nbondtypes > 0)
-      _memory->destroy(fc);
+    _memory->destroy(fc);
 
     if (nbondtypes > 0)
       _memory->create(fc,nbondtypes,"bondfeneintel.fc");
   }
   _nbondtypes = nbondtypes;
-  _memory = memory;
 }
diff --git a/src/INTEL/bond_fene_intel.h b/src/INTEL/bond_fene_intel.h
index 0c71f1a9d0..75cbbfe15f 100644
--- a/src/INTEL/bond_fene_intel.h
+++ b/src/INTEL/bond_fene_intel.h
@@ -60,7 +60,7 @@ class BondFENEIntel : public BondFENE {
     } fc_packed1;
     fc_packed1 *fc;
 
-    ForceConst() : _nbondtypes(0) {}
+    ForceConst() : fc(nullptr), _nbondtypes(0) {}
     ~ForceConst() { set_ntypes(0, nullptr); }
 
     void set_ntypes(const int nbondtypes, Memory *memory);
diff --git a/src/INTEL/bond_harmonic_intel.cpp b/src/INTEL/bond_harmonic_intel.cpp
index 4df95305d6..912d2b4474 100644
--- a/src/INTEL/bond_harmonic_intel.cpp
+++ b/src/INTEL/bond_harmonic_intel.cpp
@@ -291,13 +291,12 @@ void BondHarmonicIntel::pack_force_const(ForceConst<flt_t> &fc,
 template <class flt_t>
 void BondHarmonicIntel::ForceConst<flt_t>::set_ntypes(const int nbondtypes,
                                                       Memory *memory) {
+  if (memory != nullptr) _memory = memory;
   if (nbondtypes != _nbondtypes) {
-    if (_nbondtypes > 0)
-      _memory->destroy(fc);
+    _memory->destroy(fc);
 
     if (nbondtypes > 0)
       _memory->create(fc,nbondtypes,"bondharmonicintel.fc");
   }
   _nbondtypes = nbondtypes;
-  _memory = memory;
 }
diff --git a/src/INTEL/bond_harmonic_intel.h b/src/INTEL/bond_harmonic_intel.h
index 612f4e7ca1..aca3a93701 100644
--- a/src/INTEL/bond_harmonic_intel.h
+++ b/src/INTEL/bond_harmonic_intel.h
@@ -60,7 +60,7 @@ class BondHarmonicIntel : public BondHarmonic {
     } fc_packed1;
     fc_packed1 *fc;
 
-    ForceConst() : _nbondtypes(0) {}
+    ForceConst() : fc(nullptr), _nbondtypes(0) {}
     ~ForceConst() { set_ntypes(0, nullptr); }
 
     void set_ntypes(const int nbondtypes, Memory *memory);
diff --git a/src/INTEL/dihedral_charmm_intel.cpp b/src/INTEL/dihedral_charmm_intel.cpp
index 5d013121b9..349a7c5445 100644
--- a/src/INTEL/dihedral_charmm_intel.cpp
+++ b/src/INTEL/dihedral_charmm_intel.cpp
@@ -261,10 +261,10 @@ void DihedralCharmmIntel::eval(const int vflag,
       if (c > (flt_t)1.0) c = (flt_t)1.0;
       if (c < (flt_t)-1.0) c = (flt_t)-1.0;
 
-      const flt_t tcos_shift = fc.bp[type].cos_shift;
-      const flt_t tsin_shift = fc.bp[type].sin_shift;
-      const flt_t tk = fc.bp[type].k;
-      const int m = fc.bp[type].multiplicity;
+      const flt_t tcos_shift = fc.fc[type].cos_shift;
+      const flt_t tsin_shift = fc.fc[type].sin_shift;
+      const flt_t tk = fc.fc[type].k;
+      const int m = fc.fc[type].multiplicity;
 
       flt_t p = (flt_t)1.0;
       flt_t ddf1, df1;
@@ -539,10 +539,10 @@ void DihedralCharmmIntel::eval(const int vflag,
       (int *) neighbor->dihedrallist[0];
     const flt_t * _noalias const weight = &(fc.weight[0]);
     const flt_t * _noalias const x_f = &(x[0].x);
-    const flt_t * _noalias const cos_shift = &(fc.bp[0].cos_shift);
-    const flt_t * _noalias const sin_shift = &(fc.bp[0].sin_shift);
-    const flt_t * _noalias const k = &(fc.bp[0].k);
-    const int * _noalias const multiplicity = &(fc.bp[0].multiplicity);
+    const flt_t * _noalias const cos_shift = &(fc.fc[0].cos_shift);
+    const flt_t * _noalias const sin_shift = &(fc.fc[0].sin_shift);
+    const flt_t * _noalias const k = &(fc.fc[0].k);
+    const int * _noalias const multiplicity = &(fc.fc[0].multiplicity);
     const flt_t * _noalias const plj1 = &(fc.ljp[0][0].lj1);
     const flt_t * _noalias const plj2 = &(fc.ljp[0][0].lj2);
     const flt_t * _noalias const plj3 = &(fc.ljp[0][0].lj3);
@@ -937,8 +937,8 @@ void DihedralCharmmIntel::pack_force_const(ForceConst<flt_t> &fc,
 {
 
   const int tp1 = atom->ntypes + 1;
-  const int bp1 = atom->ndihedraltypes + 1;
-  fc.set_ntypes(tp1,bp1,memory);
+  const int dp1 = atom->ndihedraltypes + 1;
+  fc.set_ntypes(tp1,dp1,memory);
   buffers->set_ntypes(tp1);
 
   if (weightflag) {
@@ -952,11 +952,11 @@ void DihedralCharmmIntel::pack_force_const(ForceConst<flt_t> &fc,
     }
   }
 
-  for (int i = 1; i < bp1; i++) {
-    fc.bp[i].multiplicity = multiplicity[i];
-    fc.bp[i].cos_shift = cos_shift[i];
-    fc.bp[i].sin_shift = sin_shift[i];
-    fc.bp[i].k = k[i];
+  for (int i = 1; i < dp1; i++) {
+    fc.fc[i].multiplicity = multiplicity[i];
+    fc.fc[i].cos_shift = cos_shift[i];
+    fc.fc[i].sin_shift = sin_shift[i];
+    fc.fc[i].k = k[i];
     fc.weight[i] = weight[i];
   }
 }
@@ -965,27 +965,24 @@ void DihedralCharmmIntel::pack_force_const(ForceConst<flt_t> &fc,
 
 template <class flt_t>
 void DihedralCharmmIntel::ForceConst<flt_t>::set_ntypes(const int npairtypes,
-                                                        const int nbondtypes,
+                                                        const int ndihderaltypes,
                                                         Memory *memory) {
+  if (memory != nullptr) _memory = memory;
   if (npairtypes != _npairtypes) {
-    if (_npairtypes > 0)
-      _memory->destroy(ljp);
+    _memory->destroy(ljp);
     if (npairtypes > 0)
-      memory->create(ljp,npairtypes,npairtypes,"fc.ljp");
+      _memory->create(ljp,npairtypes,npairtypes,"fc.ljp");
   }
 
-  if (nbondtypes != _nbondtypes) {
-    if (_nbondtypes > 0) {
-      _memory->destroy(bp);
-      _memory->destroy(weight);
-    }
+  if (ndihderaltypes != _ndihderaltypes) {
+    _memory->destroy(fc);
+    _memory->destroy(weight);
 
-    if (nbondtypes > 0) {
-      _memory->create(bp,nbondtypes,"dihedralcharmmintel.bp");
-      _memory->create(weight,nbondtypes,"dihedralcharmmintel.weight");
+    if (ndihderaltypes > 0) {
+      _memory->create(fc,ndihderaltypes,"dihedralcharmmintel.fc");
+      _memory->create(weight,ndihderaltypes,"dihedralcharmmintel.weight");
     }
   }
   _npairtypes = npairtypes;
-  _nbondtypes = nbondtypes;
-  _memory = memory;
+  _ndihderaltypes = ndihderaltypes;
 }
diff --git a/src/INTEL/dihedral_charmm_intel.h b/src/INTEL/dihedral_charmm_intel.h
index ec213f5d75..62c96da87e 100644
--- a/src/INTEL/dihedral_charmm_intel.h
+++ b/src/INTEL/dihedral_charmm_intel.h
@@ -64,16 +64,16 @@ class DihedralCharmmIntel : public DihedralCharmm {
     } fc_packed3;
 
     fc_packed1 **ljp;
-    fc_packed3 *bp;
+    fc_packed3 *fc;
     flt_t *weight;
 
-    ForceConst() : _npairtypes(0), _nbondtypes(0) {}
+    ForceConst() : ljp(nullptr), fc(nullptr), _npairtypes(0), _ndihderaltypes(0) {}
     ~ForceConst() { set_ntypes(0, 0, nullptr); }
 
-    void set_ntypes(const int npairtypes, const int nbondtypes, Memory *memory);
+    void set_ntypes(const int npairtypes, const int ndihderaltypes, Memory *memory);
 
    private:
-    int _npairtypes, _nbondtypes;
+    int _npairtypes, _ndihderaltypes;
     Memory *_memory;
   };
   ForceConst<float> force_const_single;
diff --git a/src/INTEL/dihedral_fourier_intel.cpp b/src/INTEL/dihedral_fourier_intel.cpp
index e2b0098410..e916fb4612 100644
--- a/src/INTEL/dihedral_fourier_intel.cpp
+++ b/src/INTEL/dihedral_fourier_intel.cpp
@@ -225,10 +225,10 @@ void DihedralFourierIntel::eval(const int vflag,
       if (EFLAG) deng = (flt_t)0.0;
 
       for (int j = 0; j < nterms[type]; j++) {
-        const flt_t tcos_shift = fc.bp[j][type].cos_shift;
-        const flt_t tsin_shift = fc.bp[j][type].sin_shift;
-        const flt_t tk = fc.bp[j][type].k;
-        const int m = fc.bp[j][type].multiplicity;
+        const flt_t tcos_shift = fc.fc[j][type].cos_shift;
+        const flt_t tsin_shift = fc.fc[j][type].sin_shift;
+        const flt_t tk = fc.fc[j][type].k;
+        const int m = fc.fc[j][type].multiplicity;
 
         flt_t p = (flt_t)1.0;
         flt_t ddf1, df1;
@@ -394,16 +394,16 @@ template <class flt_t, class acc_t>
 void DihedralFourierIntel::pack_force_const(ForceConst<flt_t> &fc,
                                             IntelBuffers<flt_t,acc_t> * /*buffers*/)
 {
-  const int bp1 = atom->ndihedraltypes + 1;
-  fc.set_ntypes(bp1, setflag, nterms, memory);
+  const int dp1 = atom->ndihedraltypes + 1;
+  fc.set_ntypes(dp1, setflag, nterms, memory);
 
-  for (int i = 1; i < bp1; i++) {
+  for (int i = 1; i < dp1; i++) {
     if (setflag[i]) {
       for (int j = 0; j < nterms[i]; j++) {
-        fc.bp[j][i].cos_shift = cos_shift[i][j];
-        fc.bp[j][i].sin_shift = sin_shift[i][j];
-        fc.bp[j][i].k = k[i][j];
-        fc.bp[j][i].multiplicity = multiplicity[i][j];
+        fc.fc[j][i].cos_shift = cos_shift[i][j];
+        fc.fc[j][i].sin_shift = sin_shift[i][j];
+        fc.fc[j][i].k = k[i][j];
+        fc.fc[j][i].multiplicity = multiplicity[i][j];
       }
     }
   }
@@ -412,22 +412,20 @@ void DihedralFourierIntel::pack_force_const(ForceConst<flt_t> &fc,
 /* ---------------------------------------------------------------------- */
 
 template <class flt_t>
-void DihedralFourierIntel::ForceConst<flt_t>::set_ntypes(const int nbondtypes,
+void DihedralFourierIntel::ForceConst<flt_t>::set_ntypes(const int ndihedraltypes,
                                                          int *setflag,
                                                          int *nterms,
                                                          Memory *memory) {
-  if (nbondtypes != _nbondtypes) {
-    if (_nbondtypes > 0)
-      _memory->destroy(bp);
+  if (memory != nullptr) _memory = memory;
+  if (ndihedraltypes != _ndihedraltypes) {
+    _memory->destroy(fc);
 
-    if (nbondtypes > 0) {
+    if (ndihedraltypes > 0) {
       _maxnterms = 1;
-      for (int i = 1; i <= nbondtypes; i++)
+      for (int i = 1; i < ndihedraltypes; i++)
         if (setflag[i]) _maxnterms = MAX(_maxnterms, nterms[i]);
-
-      _memory->create(bp, _maxnterms, nbondtypes, "dihedralfourierintel.bp");
+      _memory->create(fc, _maxnterms, ndihedraltypes, "dihedralfourierintel.fc");
     }
   }
-  _nbondtypes = nbondtypes;
-  _memory = memory;
+  _ndihedraltypes = ndihedraltypes;
 }
diff --git a/src/INTEL/dihedral_fourier_intel.h b/src/INTEL/dihedral_fourier_intel.h
index 3b1f594c28..a9aaecbbd0 100644
--- a/src/INTEL/dihedral_fourier_intel.h
+++ b/src/INTEL/dihedral_fourier_intel.h
@@ -60,15 +60,15 @@ class DihedralFourierIntel : public DihedralFourier {
       int multiplicity;
     } fc_packed1;
 
-    fc_packed1 **bp;
+    fc_packed1 **fc;
 
-    ForceConst() : _nbondtypes(0) {}
+    ForceConst() : fc(nullptr), _ndihedraltypes(0) {}
     ~ForceConst() { set_ntypes(0, nullptr, nullptr, nullptr); }
 
-    void set_ntypes(const int nbondtypes, int *setflag, int *nterms, Memory *memory);
+    void set_ntypes(const int ndihedraltypes, int *setflag, int *nterms, Memory *memory);
 
    private:
-    int _nbondtypes, _maxnterms;
+    int _ndihedraltypes, _maxnterms;
     Memory *_memory;
   };
   ForceConst<float> force_const_single;
diff --git a/src/INTEL/dihedral_harmonic_intel.cpp b/src/INTEL/dihedral_harmonic_intel.cpp
index 0f55f72560..c4cb94ea83 100644
--- a/src/INTEL/dihedral_harmonic_intel.cpp
+++ b/src/INTEL/dihedral_harmonic_intel.cpp
@@ -220,10 +220,10 @@ void DihedralHarmonicIntel::eval(const int vflag,
       if (c > (flt_t)1.0) c = (flt_t)1.0;
       if (c < (flt_t)-1.0) c = (flt_t)-1.0;
 
-      const flt_t tcos_shift = fc.bp[type].cos_shift;
-      const flt_t tsin_shift = fc.bp[type].sin_shift;
-      const flt_t tk = fc.bp[type].k;
-      const int m = fc.bp[type].multiplicity;
+      const flt_t tcos_shift = fc.fc[type].cos_shift;
+      const flt_t tsin_shift = fc.fc[type].sin_shift;
+      const flt_t tk = fc.fc[type].k;
+      const int m = fc.fc[type].multiplicity;
 
       flt_t p = (flt_t)1.0;
       flt_t ddf1, df1;
@@ -389,29 +389,28 @@ template <class flt_t, class acc_t>
 void DihedralHarmonicIntel::pack_force_const(ForceConst<flt_t> &fc,
                                              IntelBuffers<flt_t,acc_t> * /*buffers*/)
 {
-  const int bp1 = atom->ndihedraltypes + 1;
-  fc.set_ntypes(bp1,memory);
+  const int dp1 = atom->ndihedraltypes + 1;
+  fc.set_ntypes(dp1,memory);
 
-  for (int i = 1; i < bp1; i++) {
-    fc.bp[i].multiplicity = multiplicity[i];
-    fc.bp[i].cos_shift = cos_shift[i];
-    fc.bp[i].sin_shift = sin_shift[i];
-    fc.bp[i].k = k[i];
+  for (int i = 1; i < dp1; i++) {
+    fc.fc[i].multiplicity = multiplicity[i];
+    fc.fc[i].cos_shift = cos_shift[i];
+    fc.fc[i].sin_shift = sin_shift[i];
+    fc.fc[i].k = k[i];
   }
 }
 
 /* ---------------------------------------------------------------------- */
 
 template <class flt_t>
-void DihedralHarmonicIntel::ForceConst<flt_t>::set_ntypes(const int nbondtypes,
+void DihedralHarmonicIntel::ForceConst<flt_t>::set_ntypes(const int ndihderaltypes,
                                                           Memory *memory) {
-  if (nbondtypes != _nbondtypes) {
-    if (_nbondtypes > 0)
-      _memory->destroy(bp);
+  if (memory != nullptr) _memory = memory;
+  if (ndihderaltypes != _ndihderaltypes) {
+    _memory->destroy(fc);
 
-    if (nbondtypes > 0)
-      _memory->create(bp,nbondtypes,"dihedralcharmmintel.bp");
+    if (ndihderaltypes > 0)
+      _memory->create(fc,ndihderaltypes,"dihedralcharmmintel.fc");
   }
-  _nbondtypes = nbondtypes;
-  _memory = memory;
+  _ndihderaltypes = ndihderaltypes;
 }
diff --git a/src/INTEL/dihedral_harmonic_intel.h b/src/INTEL/dihedral_harmonic_intel.h
index 388df11e4f..f50ca51e48 100644
--- a/src/INTEL/dihedral_harmonic_intel.h
+++ b/src/INTEL/dihedral_harmonic_intel.h
@@ -60,15 +60,15 @@ class DihedralHarmonicIntel : public DihedralHarmonic {
       int multiplicity;
     } fc_packed1;
 
-    fc_packed1 *bp;
+    fc_packed1 *fc;
 
-    ForceConst() : _nbondtypes(0) {}
+    ForceConst() : fc(nullptr), _ndihderaltypes(0) {}
     ~ForceConst() { set_ntypes(0, nullptr); }
 
-    void set_ntypes(const int nbondtypes, Memory *memory);
+    void set_ntypes(const int ndihderaltypes, Memory *memory);
 
    private:
-    int _nbondtypes;
+    int _ndihderaltypes;
     Memory *_memory;
   };
   ForceConst<float> force_const_single;
diff --git a/src/INTEL/dihedral_opls_intel.cpp b/src/INTEL/dihedral_opls_intel.cpp
index 46ae91ae5c..f8736d9c6b 100644
--- a/src/INTEL/dihedral_opls_intel.cpp
+++ b/src/INTEL/dihedral_opls_intel.cpp
@@ -264,14 +264,14 @@ void DihedralOPLSIntel::eval(const int vflag,
       const flt_t sin_4phim = (flt_t)2.0 * cos_2phi * sin_2phim;
 
       flt_t p, pd;
-      p = fc.bp[type].k1*((flt_t)1.0 + c) +
-          fc.bp[type].k2*((flt_t)1.0 - cos_2phi) +
-          fc.bp[type].k3*((flt_t)1.0 + cos_3phi) +
-          fc.bp[type].k4*((flt_t)1.0 - cos_4phi) ;
-      pd = fc.bp[type].k1 -
-           (flt_t)2.0 * fc.bp[type].k2 * sin_2phim +
-           (flt_t)3.0 * fc.bp[type].k3 * sin_3phim -
-           (flt_t)4.0 * fc.bp[type].k4 * sin_4phim;
+      p = fc.fc[type].k1*((flt_t)1.0 + c) +
+          fc.fc[type].k2*((flt_t)1.0 - cos_2phi) +
+          fc.fc[type].k3*((flt_t)1.0 + cos_3phi) +
+          fc.fc[type].k4*((flt_t)1.0 - cos_4phi) ;
+      pd = fc.fc[type].k1 -
+           (flt_t)2.0 * fc.fc[type].k2 * sin_2phim +
+           (flt_t)3.0 * fc.fc[type].k3 * sin_3phim -
+           (flt_t)4.0 * fc.fc[type].k4 * sin_4phim;
 
       flt_t edihed;
       if (EFLAG) edihed = p;
@@ -409,29 +409,28 @@ template <class flt_t, class acc_t>
 void DihedralOPLSIntel::pack_force_const(ForceConst<flt_t> &fc,
                                          IntelBuffers<flt_t,acc_t> * /*buffers*/)
 {
-  const int bp1 = atom->ndihedraltypes + 1;
-  fc.set_ntypes(bp1,memory);
+  const int dp1 = atom->ndihedraltypes + 1;
+  fc.set_ntypes(dp1,memory);
 
-  for (int i = 1; i < bp1; i++) {
-    fc.bp[i].k1 = k1[i];
-    fc.bp[i].k2 = k2[i];
-    fc.bp[i].k3 = k3[i];
-    fc.bp[i].k4 = k4[i];
+  for (int i = 1; i < dp1; i++) {
+    fc.fc[i].k1 = k1[i];
+    fc.fc[i].k2 = k2[i];
+    fc.fc[i].k3 = k3[i];
+    fc.fc[i].k4 = k4[i];
   }
 }
 
 /* ---------------------------------------------------------------------- */
 
 template <class flt_t>
-void DihedralOPLSIntel::ForceConst<flt_t>::set_ntypes(const int nbondtypes,
+void DihedralOPLSIntel::ForceConst<flt_t>::set_ntypes(const int ndihderaltypes,
                                                           Memory *memory) {
-  if (nbondtypes != _nbondtypes) {
-    if (_nbondtypes > 0)
-      _memory->destroy(bp);
+  if (memory != nullptr) _memory = memory;
+  if (ndihderaltypes != _ndihderaltypes) {
+    _memory->destroy(fc);
 
-    if (nbondtypes > 0)
-      _memory->create(bp,nbondtypes,"dihedralcharmmintel.bp");
+    if (ndihderaltypes > 0)
+      _memory->create(fc,ndihderaltypes,"dihedralcharmmintel.fc");
   }
-  _nbondtypes = nbondtypes;
-  _memory = memory;
+  _ndihderaltypes = ndihderaltypes;
 }
diff --git a/src/INTEL/dihedral_opls_intel.h b/src/INTEL/dihedral_opls_intel.h
index 98206b184f..61f0c28cde 100644
--- a/src/INTEL/dihedral_opls_intel.h
+++ b/src/INTEL/dihedral_opls_intel.h
@@ -59,15 +59,15 @@ class DihedralOPLSIntel : public DihedralOPLS {
       flt_t k1, k2, k3, k4;
     } fc_packed1;
 
-    fc_packed1 *bp;
+    fc_packed1 *fc;
 
-    ForceConst() : _nbondtypes(0) {}
+    ForceConst() : fc(nullptr), _ndihderaltypes(0) {}
     ~ForceConst() { set_ntypes(0, nullptr); }
 
-    void set_ntypes(const int nbondtypes, Memory *memory);
+    void set_ntypes(const int ndihderaltypes, Memory *memory);
 
    private:
-    int _nbondtypes;
+    int _ndihderaltypes;
     Memory *_memory;
   };
   ForceConst<float> force_const_single;
diff --git a/src/INTEL/improper_cvff_intel.cpp b/src/INTEL/improper_cvff_intel.cpp
index 04eede6517..10cb4b72b5 100644
--- a/src/INTEL/improper_cvff_intel.cpp
+++ b/src/INTEL/improper_cvff_intel.cpp
@@ -426,10 +426,10 @@ template <class flt_t, class acc_t>
 void ImproperCvffIntel::pack_force_const(ForceConst<flt_t> &fc,
                                          IntelBuffers<flt_t,acc_t> * /*buffers*/)
 {
-  const int bp1 = atom->nimpropertypes + 1;
-  fc.set_ntypes(bp1,memory);
+  const int ip1 = atom->nimpropertypes + 1;
+  fc.set_ntypes(ip1,memory);
 
-  for (int i = 1; i < bp1; i++) {
+  for (int i = 1; i < ip1; i++) {
     fc.fc[i].k = k[i];
     fc.fc[i].sign = sign[i];
     fc.fc[i].multiplicity = multiplicity[i];
@@ -439,15 +439,14 @@ void ImproperCvffIntel::pack_force_const(ForceConst<flt_t> &fc,
 /* ---------------------------------------------------------------------- */
 
 template <class flt_t>
-void ImproperCvffIntel::ForceConst<flt_t>::set_ntypes(const int nimproper,
+void ImproperCvffIntel::ForceConst<flt_t>::set_ntypes(const int nimpropertypes,
                                                           Memory *memory) {
-  if (nimproper != _nimpropertypes) {
-    if (_nimpropertypes > 0)
-      _memory->destroy(fc);
+  if (memory != nullptr) _memory = memory;
+  if (nimpropertypes != _nimpropertypes) {
+    _memory->destroy(fc);
 
-    if (nimproper > 0)
-      _memory->create(fc,nimproper,"improperharmonicintel.fc");
+    if (nimpropertypes > 0)
+      _memory->create(fc,nimpropertypes,"improperharmonicintel.fc");
   }
-  _nimpropertypes = nimproper;
-  _memory = memory;
+  _nimpropertypes = nimpropertypes;
 }
diff --git a/src/INTEL/improper_cvff_intel.h b/src/INTEL/improper_cvff_intel.h
index 6ea95d0ff4..dad34ad08b 100644
--- a/src/INTEL/improper_cvff_intel.h
+++ b/src/INTEL/improper_cvff_intel.h
@@ -62,7 +62,7 @@ class ImproperCvffIntel : public ImproperCvff {
 
     fc_packed1 *fc;
 
-    ForceConst() : _nimpropertypes(0) {}
+    ForceConst() : fc(nullptr), _nimpropertypes(0) {}
     ~ForceConst() { set_ntypes(0, nullptr); }
 
     void set_ntypes(const int nimpropertypes, Memory *memory);
diff --git a/src/INTEL/improper_harmonic_intel.cpp b/src/INTEL/improper_harmonic_intel.cpp
index beda76bc09..2173a4b351 100644
--- a/src/INTEL/improper_harmonic_intel.cpp
+++ b/src/INTEL/improper_harmonic_intel.cpp
@@ -379,10 +379,10 @@ template <class flt_t, class acc_t>
 void ImproperHarmonicIntel::pack_force_const(ForceConst<flt_t> &fc,
                                              IntelBuffers<flt_t,acc_t> * /*buffers*/)
 {
-  const int bp1 = atom->nimpropertypes + 1;
-  fc.set_ntypes(bp1,memory);
+  const int ip1 = atom->nimpropertypes + 1;
+  fc.set_ntypes(ip1,memory);
 
-  for (int i = 1; i < bp1; i++) {
+  for (int i = 1; i < ip1; i++) {
     fc.fc[i].k = k[i];
     fc.fc[i].chi = chi[i];
   }
@@ -391,15 +391,14 @@ void ImproperHarmonicIntel::pack_force_const(ForceConst<flt_t> &fc,
 /* ---------------------------------------------------------------------- */
 
 template <class flt_t>
-void ImproperHarmonicIntel::ForceConst<flt_t>::set_ntypes(const int nimproper,
+void ImproperHarmonicIntel::ForceConst<flt_t>::set_ntypes(const int nimpropertypes,
                                                           Memory *memory) {
-  if (nimproper != _nimpropertypes) {
-    if (_nimpropertypes > 0)
-      _memory->destroy(fc);
+  if (memory != nullptr) _memory = memory;
+  if (nimpropertypes != _nimpropertypes) {
+    _memory->destroy(fc);
 
-    if (nimproper > 0)
-      _memory->create(fc,nimproper,"improperharmonicintel.fc");
+    if (nimpropertypes > 0)
+      _memory->create(fc,nimpropertypes,"improperharmonicintel.fc");
   }
-  _nimpropertypes = nimproper;
-  _memory = memory;
+  _nimpropertypes = nimpropertypes;
 }
diff --git a/src/INTEL/improper_harmonic_intel.h b/src/INTEL/improper_harmonic_intel.h
index 3b9c5d2ec9..982d0397ab 100644
--- a/src/INTEL/improper_harmonic_intel.h
+++ b/src/INTEL/improper_harmonic_intel.h
@@ -61,7 +61,7 @@ class ImproperHarmonicIntel : public ImproperHarmonic {
 
     fc_packed1 *fc;
 
-    ForceConst() : _nimpropertypes(0) {}
+    ForceConst() : fc(nullptr), _nimpropertypes(0) {}
     ~ForceConst() { set_ntypes(0, nullptr); }
 
     void set_ntypes(const int nimpropertypes, Memory *memory);

From 27ca0a8f41c8f884183b831d9e1af7333688091d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 27 Feb 2022 14:50:48 -0500
Subject: [PATCH 079/488] trigger building an "intel" style neighbor list so
 that buffers are allocated

---
 src/INTEL/pair_lj_long_coul_long_intel.cpp | 20 ++++++++++++++++++++
 src/INTEL/pair_lj_long_coul_long_intel.h   |  1 +
 2 files changed, 21 insertions(+)

diff --git a/src/INTEL/pair_lj_long_coul_long_intel.cpp b/src/INTEL/pair_lj_long_coul_long_intel.cpp
index 9f720d9c06..6850a4ae1a 100644
--- a/src/INTEL/pair_lj_long_coul_long_intel.cpp
+++ b/src/INTEL/pair_lj_long_coul_long_intel.cpp
@@ -18,10 +18,15 @@
 
 #include "pair_lj_long_coul_long_intel.h"
 
+#include "fix_intel.h"
+#include "modify.h"
+#include "neigh_request.h"
 #include "suffix.h"
 
 using namespace LAMMPS_NS;
 
+/* ---------------------------------------------------------------------- */
+
 PairLJLongCoulLongIntel::PairLJLongCoulLongIntel(LAMMPS *lmp) :
   PairLJLongCoulLong(lmp)
 {
@@ -30,7 +35,22 @@ PairLJLongCoulLongIntel::PairLJLongCoulLongIntel(LAMMPS *lmp) :
   cut_respa = nullptr;
 }
 
+/* ---------------------------------------------------------------------- */
 
 PairLJLongCoulLongIntel::~PairLJLongCoulLongIntel()
 {
 }
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJLongCoulLongIntel::init_style()
+{
+  PairLJLongCoulLong::init_style();
+  neighbor->find_request(this)->intel = 1;
+
+  int ifix = modify->find_fix("package_intel");
+  if (ifix < 0)
+    error->all(FLERR,"The 'package intel' command is required for /intel styles");
+  auto fix = static_cast<FixIntel *>(modify->fix[ifix]);
+  fix->pair_init_check();
+}
diff --git a/src/INTEL/pair_lj_long_coul_long_intel.h b/src/INTEL/pair_lj_long_coul_long_intel.h
index 6faa2519a3..7a23f1f5ba 100644
--- a/src/INTEL/pair_lj_long_coul_long_intel.h
+++ b/src/INTEL/pair_lj_long_coul_long_intel.h
@@ -33,6 +33,7 @@ class PairLJLongCoulLongIntel : public PairLJLongCoulLong {
  public:
   PairLJLongCoulLongIntel(class LAMMPS *);
   virtual ~PairLJLongCoulLongIntel();
+  void init_style();
 };
 }    // namespace LAMMPS_NS
 #endif

From bd6ac3ee6d743309b05ca527af11ef2206cd0312 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 1 Mar 2022 21:18:51 -0500
Subject: [PATCH 080/488] for 2d systems, rigid bodies always have a moment of
 inertia and no DOFs need to be subtracted

---
 src/RIGID/fix_rigid_nh_small.cpp | 8 +-------
 1 file changed, 1 insertion(+), 7 deletions(-)

diff --git a/src/RIGID/fix_rigid_nh_small.cpp b/src/RIGID/fix_rigid_nh_small.cpp
index 2392c5e417..74fb82f91d 100644
--- a/src/RIGID/fix_rigid_nh_small.cpp
+++ b/src/RIGID/fix_rigid_nh_small.cpp
@@ -1192,13 +1192,7 @@ void FixRigidNHSmall::compute_dof()
       for (int k = 0; k < dimension; k++)
         if (fabs(b->inertia[k]) < EPSILON) nf_r--;
     }
-  } else if (dimension == 2) {
-    nf_r = nlocal_body;
-    for (int ibody = 0; ibody < nlocal_body; ibody++) {
-      Body *b = &body[ibody];
-      if (fabs(b->inertia[2]) < EPSILON) nf_r--;
-    }
-  }
+  } else if (dimension == 2) nf_r = nlocal_body;
 
   double nf[2], nfall[2];
   nf[0] = nf_t;

From ab56d7ecd799f69010abd5422063ff2e26340699 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 10 Mar 2022 21:17:58 -0500
Subject: [PATCH 081/488] augment cmake library search path to include the CUDA
 stubs library folder

this will help configuring and compiling LAMMPS with CUDA support on
machines where there is no CUDA driver installed
---
 cmake/Modules/Packages/GPU.cmake | 10 +++++++++-
 1 file changed, 9 insertions(+), 1 deletion(-)

diff --git a/cmake/Modules/Packages/GPU.cmake b/cmake/Modules/Packages/GPU.cmake
index 048c0ed473..46e1fab2f3 100644
--- a/cmake/Modules/Packages/GPU.cmake
+++ b/cmake/Modules/Packages/GPU.cmake
@@ -30,7 +30,15 @@ file(GLOB GPU_LIB_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cpp)
 file(MAKE_DIRECTORY ${LAMMPS_LIB_BINARY_DIR}/gpu)
 
 if(GPU_API STREQUAL "CUDA")
-  find_package(CUDA REQUIRED)
+  find_package(CUDA QUIET)
+  # augment search path for CUDA toolkit libraries to include the stub versions. Needed to find libcuda.so on machines without a CUDA driver installation
+  if(CUDA_FOUND)
+    set(CMAKE_LIBRARY_PATH "${CUDA_TOOLKIT_ROOT_DIR}/lib64/stubs;${CUDA_TOOLKIT_ROOT_DIR}/lib/stubs;${CUDA_TOOLKIT_ROOT_DIR}/lib64;${CUDA_TOOLKIT_ROOT_DIR}/lib;${CMAKE_LIBRARY_PATH}")
+    find_package(CUDA REQUIRED)
+  else()
+    message(FATAL_ERROR "CUDA Toolkit not found")
+  endif()
+
   find_program(BIN2C bin2c)
   if(NOT BIN2C)
     message(FATAL_ERROR "Could not find bin2c, use -DBIN2C=/path/to/bin2c to help cmake finding it.")

From 7cb13be52a97e0b573f0a1b9e9582cabc7a23949 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 16 Mar 2022 09:00:56 -0400
Subject: [PATCH 082/488] fix bug where it was not possible to use an absolute
 path for write_coeff

---
 src/write_coeff.cpp | 118 +++++++++++++++++++++-----------------------
 1 file changed, 56 insertions(+), 62 deletions(-)

diff --git a/src/write_coeff.cpp b/src/write_coeff.cpp
index e030148901..43ff1370ed 100644
--- a/src/write_coeff.cpp
+++ b/src/write_coeff.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -30,7 +29,7 @@
 
 using namespace LAMMPS_NS;
 
-enum {REGULAR_MODE, CLASS2_MODE};
+enum { REGULAR_MODE, CLASS2_MODE };
 
 /* ----------------------------------------------------------------------
    called as write_coeff command in input script
@@ -39,121 +38,116 @@ enum {REGULAR_MODE, CLASS2_MODE};
 void WriteCoeff::command(int narg, char **arg)
 {
   if (domain->box_exist == 0)
-    error->all(FLERR,"Write_coeff command before simulation box is defined");
+    error->all(FLERR, "Write_coeff command before simulation box is defined");
 
-  if (narg != 1) error->all(FLERR,"Illegal write_coeff command");
+  if (narg != 1) error->all(FLERR, "Illegal write_coeff command");
 
-  char *file = utils::strdup(fmt::format("tmp.{}",arg[0]));
+  char *file = utils::strdup(fmt::format("{}.tmp", arg[0]));
 
   // initialize relevant styles
   lmp->init();
 
   if (comm->me == 0) {
     char str[256], coeff[256];
-    FILE *one = fopen(file,"wb+");
+    FILE *one = fopen(file, "wb+");
 
     if (one == nullptr)
-      error->one(FLERR,"Cannot open coeff file {}: {}",
-                                   file, utils::getsyserror());
+      error->one(FLERR, "Cannot open coeff file {}: {}", file, utils::getsyserror());
 
     if (force->pair && force->pair->writedata) {
-      fprintf(one,"# pair_style %s\npair_coeff\n",force->pair_style);
+      fprintf(one, "# pair_style %s\npair_coeff\n", force->pair_style);
       force->pair->write_data_all(one);
-      fprintf(one,"end\n");
+      fprintf(one, "end\n");
     }
     if (force->bond && force->bond->writedata) {
-      fprintf(one,"# bond_style %s\nbond_coeff\n",force->bond_style);
+      fprintf(one, "# bond_style %s\nbond_coeff\n", force->bond_style);
       force->bond->write_data(one);
-      fprintf(one,"end\n");
+      fprintf(one, "end\n");
     }
     if (force->angle && force->angle->writedata) {
-      fprintf(one,"# angle_style %s\nangle_coeff\n",force->angle_style);
+      fprintf(one, "# angle_style %s\nangle_coeff\n", force->angle_style);
       force->angle->write_data(one);
-      fprintf(one,"end\n");
+      fprintf(one, "end\n");
     }
     if (force->dihedral && force->dihedral->writedata) {
-      fprintf(one,"# dihedral_style %s\ndihedral_coeff\n",
-              force->dihedral_style);
+      fprintf(one, "# dihedral_style %s\ndihedral_coeff\n", force->dihedral_style);
       force->dihedral->write_data(one);
-      fprintf(one,"end\n");
+      fprintf(one, "end\n");
     }
     if (force->improper && force->improper->writedata) {
-      fprintf(one,"# improper_style %s\nimproper_coeff\n",
-              force->improper_style);
+      fprintf(one, "# improper_style %s\nimproper_coeff\n", force->improper_style);
       force->improper->write_data(one);
-      fprintf(one,"end\n");
+      fprintf(one, "end\n");
     }
     rewind(one);
 
-    FILE *two = fopen(file+4,"w");
+    FILE *two = fopen(arg[0], "w");
     if (two == nullptr)
-      error->one(FLERR,"Cannot open coeff file {}: {}",
-                                   file+4, utils::getsyserror());
+      error->one(FLERR, "Cannot open coeff file {}: {}", arg[0], utils::getsyserror());
 
-    fprintf(two,"# LAMMPS coeff file via write_coeff, version %s\n",
-            lmp->version);
+    fprintf(two, "# LAMMPS coeff file via write_coeff, version %s\n", lmp->version);
 
     while (1) {
       int coeff_mode = REGULAR_MODE;
-      if (fgets(str,256,one) == nullptr) break;
+      if (fgets(str, 256, one) == nullptr) break;
 
       // some coeffs need special treatment
-      if (strstr(str,"class2") != nullptr) {
-        if (strstr(str,"angle_style") != nullptr)
+      if (strstr(str, "class2") != nullptr) {
+        if (strstr(str, "angle_style") != nullptr)
           coeff_mode = CLASS2_MODE;
-        else if (strstr(str,"dihedral_style") != nullptr)
+        else if (strstr(str, "dihedral_style") != nullptr)
           coeff_mode = CLASS2_MODE;
-        else if (strstr(str,"improper_style") != nullptr)
+        else if (strstr(str, "improper_style") != nullptr)
           coeff_mode = CLASS2_MODE;
       }
 
-      const char *section = (const char *)"";
-      fputs(str,two);      // style
-      utils::sfgets(FLERR,str,256,one,file,error);  // coeff
+      const char *section = (const char *) "";
+      fputs(str, two);                                     // style
+      utils::sfgets(FLERR, str, 256, one, file, error);    // coeff
       int n = strlen(str);
-      strcpy(coeff,str);
-      coeff[n-1] = '\0';
-      utils::sfgets(FLERR,str,256,one,file,error);
+      strcpy(coeff, str);
+      coeff[n - 1] = '\0';
+      utils::sfgets(FLERR, str, 256, one, file, error);
 
-      while (strcmp(str,"end\n") != 0) {
+      while (strcmp(str, "end\n") != 0) {
 
         if (coeff_mode == REGULAR_MODE) {
 
-          fprintf(two,"%s %s",coeff,str);
-          utils::sfgets(FLERR,str,256,one,file,error);
+          fprintf(two, "%s %s", coeff, str);
+          utils::sfgets(FLERR, str, 256, one, file, error);
 
         } else if (coeff_mode == CLASS2_MODE) {
 
           // class2 angles, dihedrals, and impropers can have
           // multiple sections and thus need special treatment
 
-          if (strcmp(str,"\n") == 0) {
+          if (strcmp(str, "\n") == 0) {
 
             // all but the the last section end with an empty line.
             // skip it and read and parse the next section title
 
-            utils::sfgets(FLERR,str,256,one,file,error);
+            utils::sfgets(FLERR, str, 256, one, file, error);
 
-            if (strcmp(str,"BondBond Coeffs\n") == 0)
-              section = (const char *)"bb";
-            else if (strcmp(str,"BondAngle Coeffs\n") ==0)
-              section = (const char *)"ba";
-            else if (strcmp(str,"MiddleBondTorsion Coeffs\n") == 0)
-              section = (const char *)"mbt";
-            else if (strcmp(str,"EndBondTorsion Coeffs\n") == 0)
-              section = (const char *)"ebt";
-            else if (strcmp(str,"AngleTorsion Coeffs\n") == 0)
-              section = (const char *)"at";
-            else if (strcmp(str,"AngleAngleTorsion Coeffs\n") == 0)
-              section = (const char *)"aat";
-            else if (strcmp(str,"BondBond13 Coeffs\n") == 0)
-              section = (const char *)"bb13";
-            else if (strcmp(str,"AngleAngle Coeffs\n") == 0)
-              section = (const char *)"aa";
+            if (strcmp(str, "BondBond Coeffs\n") == 0)
+              section = (const char *) "bb";
+            else if (strcmp(str, "BondAngle Coeffs\n") == 0)
+              section = (const char *) "ba";
+            else if (strcmp(str, "MiddleBondTorsion Coeffs\n") == 0)
+              section = (const char *) "mbt";
+            else if (strcmp(str, "EndBondTorsion Coeffs\n") == 0)
+              section = (const char *) "ebt";
+            else if (strcmp(str, "AngleTorsion Coeffs\n") == 0)
+              section = (const char *) "at";
+            else if (strcmp(str, "AngleAngleTorsion Coeffs\n") == 0)
+              section = (const char *) "aat";
+            else if (strcmp(str, "BondBond13 Coeffs\n") == 0)
+              section = (const char *) "bb13";
+            else if (strcmp(str, "AngleAngle Coeffs\n") == 0)
+              section = (const char *) "aa";
 
             // gobble up one more empty line
-            utils::sfgets(FLERR,str,256,one,file,error);
-            utils::sfgets(FLERR,str,256,one,file,error);
+            utils::sfgets(FLERR, str, 256, one, file, error);
+            utils::sfgets(FLERR, str, 256, one, file, error);
           }
 
           // parse type number and skip over it
@@ -162,11 +156,11 @@ void WriteCoeff::command(int narg, char **arg)
           while ((*p != '\0') && (*p == ' ')) ++p;
           while ((*p != '\0') && isdigit(*p)) ++p;
 
-          fprintf(two,"%s %d %s %s",coeff,type,section,p);
-          utils::sfgets(FLERR,str,256,one,file,error);
+          fprintf(two, "%s %d %s %s", coeff, type, section, p);
+          utils::sfgets(FLERR, str, 256, one, file, error);
         }
       }
-      fputc('\n',two);
+      fputc('\n', two);
     }
     fclose(one);
     fclose(two);

From e550600ebed904a3182c11c32e4ea4005fc5e063 Mon Sep 17 00:00:00 2001
From: Olav Galteland <olav.galteland@ntnu.no>
Date: Wed, 16 Mar 2022 13:04:36 +0100
Subject: [PATCH 083/488] Error fixed. Epsilon and sigma must also be symmetric

---
 src/EXTRA-PAIR/pair_lj_cubic.cpp | 212 +++++++++++++++----------------
 1 file changed, 102 insertions(+), 110 deletions(-)

diff --git a/src/EXTRA-PAIR/pair_lj_cubic.cpp b/src/EXTRA-PAIR/pair_lj_cubic.cpp
index b9dc3ea94e..31f1d71550 100644
--- a/src/EXTRA-PAIR/pair_lj_cubic.cpp
+++ b/src/EXTRA-PAIR/pair_lj_cubic.cpp
@@ -1,5 +1,3 @@
-// clang-format off
-
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -19,13 +17,14 @@
 
 #include "pair_lj_cubic.h"
 
-#include <cmath>
 #include "atom.h"
 #include "comm.h"
-#include "force.h"
-#include "neigh_list.h"
-#include "memory.h"
 #include "error.h"
+#include "force.h"
+#include "memory.h"
+#include "neigh_list.h"
+
+#include <cmath>
 
 #include "pair_lj_cubic_const.h"
 
@@ -34,7 +33,7 @@ using namespace PairLJCubicConstants;
 
 /* ---------------------------------------------------------------------- */
 
-PairLJCubic::PairLJCubic(LAMMPS *lmp) : Pair(lmp) {}
+PairLJCubic::PairLJCubic(LAMMPS *_lmp) : Pair(_lmp) {}
 
 /* ---------------------------------------------------------------------- */
 
@@ -60,14 +59,14 @@ PairLJCubic::~PairLJCubic()
 
 void PairLJCubic::compute(int eflag, int vflag)
 {
-  int i,j,ii,jj,inum,jnum,itype,jtype;
-  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
-  double rsq,r2inv,r6inv,forcelj,factor_lj;
-  double r,t,rmin;
-  int *ilist,*jlist,*numneigh,**firstneigh;
+  int i, j, ii, jj, inum, jnum, itype, jtype;
+  double xtmp, ytmp, ztmp, delx, dely, delz, evdwl, fpair;
+  double rsq, r2inv, r6inv, forcelj, factor_lj;
+  double r, t, rmin;
+  int *ilist, *jlist, *numneigh, **firstneigh;
 
   evdwl = 0.0;
-  ev_init(eflag,vflag);
+  ev_init(eflag, vflag);
 
   double **x = atom->x;
   double **f = atom->f;
@@ -100,40 +99,39 @@ void PairLJCubic::compute(int eflag, int vflag)
       delx = xtmp - x[j][0];
       dely = ytmp - x[j][1];
       delz = ztmp - x[j][2];
-      rsq = delx*delx + dely*dely + delz*delz;
+      rsq = delx * delx + dely * dely + delz * delz;
       jtype = type[j];
 
       if (rsq < cutsq[itype][jtype]) {
-        r2inv = 1.0/rsq;
+        r2inv = 1.0 / rsq;
         if (rsq <= cut_inner_sq[itype][jtype]) {
-          r6inv = r2inv*r2inv*r2inv;
-          forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
+          r6inv = r2inv * r2inv * r2inv;
+          forcelj = r6inv * (lj1[itype][jtype] * r6inv - lj2[itype][jtype]);
         } else {
           r = sqrt(rsq);
-          rmin = sigma[itype][jtype]*RT6TWO;
-          t = (r - cut_inner[itype][jtype])/rmin;
-          forcelj = epsilon[itype][jtype]*(-DPHIDS + A3*t*t/2.0)*r/rmin;
+          rmin = sigma[itype][jtype] * RT6TWO;
+          t = (r - cut_inner[itype][jtype]) / rmin;
+          forcelj = epsilon[itype][jtype] * (-DPHIDS + A3 * t * t / 2.0) * r / rmin;
         }
-        fpair = factor_lj*forcelj*r2inv;
+        fpair = factor_lj * forcelj * r2inv;
 
-        f[i][0] += delx*fpair;
-        f[i][1] += dely*fpair;
-        f[i][2] += delz*fpair;
+        f[i][0] += delx * fpair;
+        f[i][1] += dely * fpair;
+        f[i][2] += delz * fpair;
         if (newton_pair || j < nlocal) {
-          f[j][0] -= delx*fpair;
-          f[j][1] -= dely*fpair;
-          f[j][2] -= delz*fpair;
+          f[j][0] -= delx * fpair;
+          f[j][1] -= dely * fpair;
+          f[j][2] -= delz * fpair;
         }
 
         if (eflag) {
           if (rsq <= cut_inner_sq[itype][jtype])
-            evdwl = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]);
+            evdwl = r6inv * (lj3[itype][jtype] * r6inv - lj4[itype][jtype]);
           else
-            evdwl = epsilon[itype][jtype]*(PHIS + DPHIDS*t - A3*t*t*t/6.0);
+            evdwl = epsilon[itype][jtype] * (PHIS + DPHIDS * t - A3 * t * t * t / 6.0);
           evdwl *= factor_lj;
 
-          if (evflag) ev_tally(i,j,nlocal,newton_pair,
-                             evdwl,0.0,fpair,delx,dely,delz);
+          if (evflag) ev_tally(i, j, nlocal, newton_pair, evdwl, 0.0, fpair, delx, dely, delz);
         }
       }
     }
@@ -149,33 +147,32 @@ void PairLJCubic::compute(int eflag, int vflag)
 void PairLJCubic::allocate()
 {
   allocated = 1;
-  int n = atom->ntypes;
+  const int np1 = atom->ntypes + 1;
 
-  memory->create(setflag,n+1,n+1,"pair:setflag");
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      setflag[i][j] = 0;
+  memory->create(setflag, np1, np1, "pair:setflag");
+  for (int i = 1; i < np1; i++)
+    for (int j = i; j < np1; j++) setflag[i][j] = 0;
 
-  memory->create(cutsq,n+1,n+1,"pair:cutsq");
+  memory->create(cutsq, np1, np1, "pair:cutsq");
 
-  memory->create(cut,n+1,n+1,"pair:cut");
-  memory->create(cut_inner,n+1,n+1,"pair:cut_inner");
-  memory->create(cut_inner_sq,n+1,n+1,"pair:cut_inner_sq");
-  memory->create(epsilon,n+1,n+1,"pair:epsilon");
-  memory->create(sigma,n+1,n+1,"pair:sigma");
-  memory->create(lj1,n+1,n+1,"pair:lj1");
-  memory->create(lj2,n+1,n+1,"pair:lj2");
-  memory->create(lj3,n+1,n+1,"pair:lj3");
-  memory->create(lj4,n+1,n+1,"pair:lj4");
+  memory->create(cut, np1, np1, "pair:cut");
+  memory->create(cut_inner, np1, np1, "pair:cut_inner");
+  memory->create(cut_inner_sq, np1, np1, "pair:cut_inner_sq");
+  memory->create(epsilon, np1, np1, "pair:epsilon");
+  memory->create(sigma, np1, np1, "pair:sigma");
+  memory->create(lj1, np1, np1, "pair:lj1");
+  memory->create(lj2, np1, np1, "pair:lj2");
+  memory->create(lj3, np1, np1, "pair:lj3");
+  memory->create(lj4, np1, np1, "pair:lj4");
 }
 
 /* ----------------------------------------------------------------------
    global settings
 ------------------------------------------------------------------------- */
 
-void PairLJCubic::settings(int narg, char **/*arg*/)
+void PairLJCubic::settings(int narg, char ** /*arg*/)
 {
-  if (narg != 0) error->all(FLERR,"Illegal pair_style command");
+  if (narg != 0) error->all(FLERR, "Illegal pair_style command");
 
   // NOTE: lj/cubic has no global cutoff. instead the cutoff is
   // inferred from the lj parameters. so we must not reset cutoffs here.
@@ -187,31 +184,30 @@ void PairLJCubic::settings(int narg, char **/*arg*/)
 
 void PairLJCubic::coeff(int narg, char **arg)
 {
-  if (narg != 4)
-    error->all(FLERR,"Incorrect args for pair coefficients");
+  if (narg != 4) error->all(FLERR, "Incorrect args for pair coefficients");
   if (!allocated) allocate();
 
-  int ilo,ihi,jlo,jhi;
-  utils::bounds(FLERR,arg[0],1,atom->ntypes,ilo,ihi,error);
-  utils::bounds(FLERR,arg[1],1,atom->ntypes,jlo,jhi,error);
+  int ilo, ihi, jlo, jhi;
+  utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error);
+  utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error);
 
-  double epsilon_one = utils::numeric(FLERR,arg[2],false,lmp);
-  double sigma_one = utils::numeric(FLERR,arg[3],false,lmp);
-  double rmin = sigma_one*RT6TWO;
+  double epsilon_one = utils::numeric(FLERR, arg[2], false, lmp);
+  double sigma_one = utils::numeric(FLERR, arg[3], false, lmp);
+  double rmin = sigma_one * RT6TWO;
 
   int count = 0;
   for (int i = ilo; i <= ihi; i++) {
-    for (int j = MAX(jlo,i); j <= jhi; j++) {
+    for (int j = MAX(jlo, i); j <= jhi; j++) {
       epsilon[i][j] = epsilon_one;
       sigma[i][j] = sigma_one;
-      cut_inner[i][j] = rmin*SS;
-      cut[i][j] = rmin*SM;
+      cut_inner[i][j] = rmin * SS;
+      cut[i][j] = rmin * SM;
       setflag[i][j] = 1;
       count++;
     }
   }
 
-  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+  if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients");
 }
 
 /* ----------------------------------------------------------------------
@@ -221,22 +217,22 @@ void PairLJCubic::coeff(int narg, char **arg)
 double PairLJCubic::init_one(int i, int j)
 {
   if (setflag[i][j] == 0) {
-    epsilon[i][j] = epsilon[j][i] = mix_energy(epsilon[i][i],epsilon[j][j],
-                                               sigma[i][i],sigma[j][j]);
-    sigma[i][j] = sigma[j][i] = mix_distance(sigma[i][i],sigma[j][j]);
-    cut_inner[i][j] = cut_inner[j][i] = mix_distance(cut_inner[i][i],
-                                                     cut_inner[j][j]);
-    cut[i][j] = mix_distance(cut[i][i],cut[j][j]);
+    epsilon[i][j] = mix_energy(epsilon[i][i], epsilon[j][j], sigma[i][i], sigma[j][j]);
+    sigma[i][j] = mix_distance(sigma[i][i], sigma[j][j]);
+    cut_inner[i][j] = mix_distance(cut_inner[i][i], cut_inner[j][j]);
+    cut[i][j] = mix_distance(cut[i][i], cut[j][j]);
   }
 
-  cut_inner_sq[i][j] = cut_inner[i][j]*cut_inner[i][j];
-  lj1[i][j] = 48.0 * epsilon[i][j] * pow(sigma[i][j],12.0);
-  lj2[i][j] = 24.0 * epsilon[i][j] * pow(sigma[i][j],6.0);
-  lj3[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],12.0);
-  lj4[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],6.0);
+  cut_inner_sq[i][j] = cut_inner[i][j] * cut_inner[i][j];
+  lj1[i][j] = 48.0 * epsilon[i][j] * pow(sigma[i][j], 12.0);
+  lj2[i][j] = 24.0 * epsilon[i][j] * pow(sigma[i][j], 6.0);
+  lj3[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j], 12.0);
+  lj4[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j], 6.0);
 
   cut_inner[j][i] = cut_inner[i][j];
   cut_inner_sq[j][i] = cut_inner_sq[i][j];
+  epsilon[j][i] = epsilon[i][j];
+  sigma[j][i] = sigma[i][j];
   lj1[j][i] = lj1[i][j];
   lj2[j][i] = lj2[i][j];
   lj3[j][i] = lj3[i][j];
@@ -253,15 +249,15 @@ void PairLJCubic::write_restart(FILE *fp)
 {
   write_restart_settings(fp);
 
-  int i,j;
+  int i, j;
   for (i = 1; i <= atom->ntypes; i++)
     for (j = i; j <= atom->ntypes; j++) {
-      fwrite(&setflag[i][j],sizeof(int),1,fp);
+      fwrite(&setflag[i][j], sizeof(int), 1, fp);
       if (setflag[i][j]) {
-        fwrite(&epsilon[i][j],sizeof(double),1,fp);
-        fwrite(&sigma[i][j],sizeof(double),1,fp);
-        fwrite(&cut_inner[i][j],sizeof(double),1,fp);
-        fwrite(&cut[i][j],sizeof(double),1,fp);
+        fwrite(&epsilon[i][j], sizeof(double), 1, fp);
+        fwrite(&sigma[i][j], sizeof(double), 1, fp);
+        fwrite(&cut_inner[i][j], sizeof(double), 1, fp);
+        fwrite(&cut[i][j], sizeof(double), 1, fp);
       }
     }
 }
@@ -275,23 +271,23 @@ void PairLJCubic::read_restart(FILE *fp)
   read_restart_settings(fp);
   allocate();
 
-  int i,j;
+  int i, j;
   int me = comm->me;
   for (i = 1; i <= atom->ntypes; i++)
     for (j = i; j <= atom->ntypes; j++) {
-      if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,nullptr,error);
-      MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
+      if (me == 0) utils::sfread(FLERR, &setflag[i][j], sizeof(int), 1, fp, nullptr, error);
+      MPI_Bcast(&setflag[i][j], 1, MPI_INT, 0, world);
       if (setflag[i][j]) {
         if (me == 0) {
-          utils::sfread(FLERR,&epsilon[i][j],sizeof(double),1,fp,nullptr,error);
-          utils::sfread(FLERR,&sigma[i][j],sizeof(double),1,fp,nullptr,error);
-          utils::sfread(FLERR,&cut_inner[i][j],sizeof(double),1,fp,nullptr,error);
-          utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,nullptr,error);
+          utils::sfread(FLERR, &epsilon[i][j], sizeof(double), 1, fp, nullptr, error);
+          utils::sfread(FLERR, &sigma[i][j], sizeof(double), 1, fp, nullptr, error);
+          utils::sfread(FLERR, &cut_inner[i][j], sizeof(double), 1, fp, nullptr, error);
+          utils::sfread(FLERR, &cut[i][j], sizeof(double), 1, fp, nullptr, error);
         }
-        MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world);
-        MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world);
-        MPI_Bcast(&cut_inner[i][j],1,MPI_DOUBLE,0,world);
-        MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&epsilon[i][j], 1, MPI_DOUBLE, 0, world);
+        MPI_Bcast(&sigma[i][j], 1, MPI_DOUBLE, 0, world);
+        MPI_Bcast(&cut_inner[i][j], 1, MPI_DOUBLE, 0, world);
+        MPI_Bcast(&cut[i][j], 1, MPI_DOUBLE, 0, world);
       }
     }
 }
@@ -302,7 +298,7 @@ void PairLJCubic::read_restart(FILE *fp)
 
 void PairLJCubic::write_restart_settings(FILE *fp)
 {
-  fwrite(&mix_flag,sizeof(int),1,fp);
+  fwrite(&mix_flag, sizeof(int), 1, fp);
 }
 
 /* ----------------------------------------------------------------------
@@ -312,46 +308,42 @@ void PairLJCubic::write_restart_settings(FILE *fp)
 void PairLJCubic::read_restart_settings(FILE *fp)
 {
   int me = comm->me;
-  if (me == 0) {
-    utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,nullptr,error);
-  }
-  MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
+  if (me == 0) { utils::sfread(FLERR, &mix_flag, sizeof(int), 1, fp, nullptr, error); }
+  MPI_Bcast(&mix_flag, 1, MPI_INT, 0, world);
 }
 
 /* ---------------------------------------------------------------------- */
 
-double PairLJCubic::single(int /*i*/, int /*j*/, int itype, int jtype,
-                           double rsq,
-                           double /*factor_coul*/, double factor_lj,
-                           double &fforce)
+double PairLJCubic::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq,
+                           double /*factor_coul*/, double factor_lj, double &fforce)
 {
-  double r2inv,r6inv,forcelj,philj;
-  double r,t;
+  double r2inv, r6inv, forcelj, philj;
+  double r, t;
   double rmin;
 
   // this is a truncated potential with an implicit cutoff
 
   if (rsq >= cutsq[itype][jtype]) {
-    fforce=0.0;
+    fforce = 0.0;
     return 0.0;
   }
 
-  r2inv = 1.0/rsq;
+  r2inv = 1.0 / rsq;
   if (rsq <= cut_inner_sq[itype][jtype]) {
-    r6inv = r2inv*r2inv*r2inv;
-    forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
+    r6inv = r2inv * r2inv * r2inv;
+    forcelj = r6inv * (lj1[itype][jtype] * r6inv - lj2[itype][jtype]);
   } else {
     r = sqrt(rsq);
-    rmin = sigma[itype][jtype]*RT6TWO;
-    t = (r - cut_inner[itype][jtype])/rmin;
-    forcelj = epsilon[itype][jtype]*(-DPHIDS + A3*t*t/2.0)*r/rmin;
+    rmin = sigma[itype][jtype] * RT6TWO;
+    t = (r - cut_inner[itype][jtype]) / rmin;
+    forcelj = epsilon[itype][jtype] * (-DPHIDS + A3 * t * t / 2.0) * r / rmin;
   }
-  fforce = factor_lj*forcelj*r2inv;
+  fforce = factor_lj * forcelj * r2inv;
 
   if (rsq <= cut_inner_sq[itype][jtype])
-    philj = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]);
+    philj = r6inv * (lj3[itype][jtype] * r6inv - lj4[itype][jtype]);
   else
-    philj = epsilon[itype][jtype]*(PHIS + DPHIDS*t - A3*t*t*t/6.0);
+    philj = epsilon[itype][jtype] * (PHIS + DPHIDS * t - A3 * t * t * t / 6.0);
 
-  return factor_lj*philj;
+  return factor_lj * philj;
 }

From 5a53b0fc03446bead94f1f445df88ec758430ced Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 16 Mar 2022 11:54:25 -0400
Subject: [PATCH 084/488] import python3 compatibility changes to tools/python
 from upstream

---
 tools/python/README         | 18 +++----
 tools/python/dump2cfg.py    |  2 +-
 tools/python/dump2pdb.py    |  2 +-
 tools/python/dump2xyz.py    |  2 +-
 tools/python/dumpsort.py    |  2 +-
 tools/python/log2txt.py     | 26 ++++++----
 tools/python/logplot.py     |  3 +-
 tools/python/neb_combine.py |  3 +-
 tools/python/neb_final.py   |  3 +-
 tools/python/pizza/cfg.py   | 94 +++++++++++++++++++------------------
 tools/python/pizza/dump.py  | 58 +++++++++++------------
 tools/python/pizza/gnu.py   | 18 +++----
 tools/python/pizza/log.py   | 12 +++--
 tools/python/pizza/xyz.py   | 28 ++++++-----
 14 files changed, 141 insertions(+), 130 deletions(-)

diff --git a/tools/python/README b/tools/python/README
index 782207c96e..7067d1b9e1 100644
--- a/tools/python/README
+++ b/tools/python/README
@@ -6,14 +6,14 @@ functionality that could be added, built on the Pizza.py modules (as
 explained below), send email to Steve Plimpton (sjplimp at
 sandia.gov).
 
-log2txt.py	convert thermo info in a LAMMPS log file to columns of numbers
-logplot.py	plot 2 columns of thermo info from a LAMMPS log file
-dumpsort.py	sort the snapshots of atoms in a LAMMPS dump file by atom ID
-dump2cfg.py	convert a native LAMMPS dump file to CFG format
-dump2xyz.py	convert a native LAMMPS dump file to XYZ format
-dump2pdb.py	convert a native LAMMPS dump file to PDB format
-neb_combine.py	combine multiple NEB dump files into one time series
-neb_final.py	combine multiple NEB final states into one sequence of states
+log2txt.py      convert thermo info in a LAMMPS log file to columns of numbers
+logplot.py      plot 2 columns of thermo info from a LAMMPS log file
+dumpsort.py     sort the snapshots of atoms in a LAMMPS dump file by atom ID
+dump2cfg.py     convert a native LAMMPS dump file to CFG format
+dump2xyz.py     convert a native LAMMPS dump file to XYZ format
+dump2pdb.py     convert a native LAMMPS dump file to PDB format
+neb_combine.py  combine multiple NEB dump files into one time series
+neb_final.py    combine multiple NEB final states into one sequence of states
 
 See the top of each script file for syntax, or just run it with no
 arguments to get a syntax message.
@@ -68,7 +68,7 @@ directory where your data files are.
 The latter requires 2 things:
 
 1) that the script be made "executable", e.g. type "chmod +x log2txt.py"
-2) that the 1st line of the script is the path of the Python installed 
+2) that the 1st line of the script is the path of the Python installed
    on your box, e.g. /usr/local/bin/python
 
 IMPORTANT NOTE: If you run the logplot.py script using the 1st method
diff --git a/tools/python/dump2cfg.py b/tools/python/dump2cfg.py
index 901fde5efb..e113d9e635 100755
--- a/tools/python/dump2cfg.py
+++ b/tools/python/dump2cfg.py
@@ -16,7 +16,7 @@ from dump import dump
 from cfg import cfg
 
 if len(sys.argv) != 8:
-  raise StandardError, "Syntax: dump2cfg.py dumpfile Nid Ntype Nx Ny Nz cfgfile"
+  sys.exit("Syntax: dump2cfg.py dumpfile Nid Ntype Nx Ny Nz cfgfile")
 
 dumpfile = sys.argv[1]
 nid = int(sys.argv[2])
diff --git a/tools/python/dump2pdb.py b/tools/python/dump2pdb.py
index d9a008df30..c97e09c0a6 100755
--- a/tools/python/dump2pdb.py
+++ b/tools/python/dump2pdb.py
@@ -18,7 +18,7 @@ from dump import dump
 from pdbfile import pdbfile
 
 if len(sys.argv) != 8 and len(sys.argv) != 9:
-  raise StandardError, "Syntax: dump2pdb.py dumpfile Nid Ntype Nx Ny Nz pdbfile template"
+  sys.exit("Syntax: dump2pdb.py dumpfile Nid Ntype Nx Ny Nz pdbfile template")
 
 dumpfile = sys.argv[1]
 nid = int(sys.argv[2])
diff --git a/tools/python/dump2xyz.py b/tools/python/dump2xyz.py
index 0f3739a5e7..b24bc603b9 100755
--- a/tools/python/dump2xyz.py
+++ b/tools/python/dump2xyz.py
@@ -16,7 +16,7 @@ from dump import dump
 from xyz import xyz
 
 if len(sys.argv) != 8:
-  raise StandardError, "Syntax: dump2xyz.py dumpfile Nid Ntype Nx Ny Nz xyzfile"
+  sys.exit("Syntax: dump2xyz.py dumpfile Nid Ntype Nx Ny Nz xyzfile")
 
 dumpfile = sys.argv[1]
 nid = int(sys.argv[2])
diff --git a/tools/python/dumpsort.py b/tools/python/dumpsort.py
index e4b04009ad..97e3af14f1 100755
--- a/tools/python/dumpsort.py
+++ b/tools/python/dumpsort.py
@@ -14,7 +14,7 @@ sys.path.append(path)
 from dump import dump
 
 if len(sys.argv) != 4:
-  raise StandardError, "Syntax: dumpsort.py oldfile N newfile"
+  sys.exit("Syntax: dumpsort.py oldfile N newfile")
 
 oldfile = sys.argv[1]
 ncolumn = int(sys.argv[2])
diff --git a/tools/python/log2txt.py b/tools/python/log2txt.py
index 375ec6af08..e9d9d57255 100755
--- a/tools/python/log2txt.py
+++ b/tools/python/log2txt.py
@@ -12,23 +12,29 @@
 
 from __future__ import print_function
 
-import sys,os
+import sys,os,argparse
 path = os.environ["LAMMPS_PYTHON_TOOLS"]
 sys.path.append(path)
 from log import log
 
-if len(sys.argv) < 3:
-  raise Exception("Syntax: log2txt.py log.lammps data.txt X Y ...")
+# set up arg parser
+parser = argparse.ArgumentParser()
+parser.add_argument('lammpslog', help='name of the lammps log file')
+parser.add_argument('outname', help='name of the file to be written')
+parser.add_argument('cols', nargs='*', help='any number of column names, optional')
+parser.add_argument('-n', action='store_true', help='save column names as the header of the file')
 
-logfile = sys.argv[1]
-datafile = sys.argv[2]
-columns = sys.argv[3:]
+args = parser.parse_args()
+logfile = args.lammpslog
+datafile = args.outname
+columns = args.cols
+writenames = args.n
 
 lg = log(logfile)
 if columns == []:
-  lg.write(datafile)
+  lg.write(datafile, writenames)
 else:
-  str = "lg.write(datafile,"
-  for word in columns: str += '"' + word + '",'
-  str = str[:-1] + ')'
+  str = "lg.write(datafile, %r" % writenames
+  for word in columns: str += ',"' + word + '"'
+  str += ')'
   eval(str)
diff --git a/tools/python/logplot.py b/tools/python/logplot.py
index 632a6a7cbd..560d8442d9 100755
--- a/tools/python/logplot.py
+++ b/tools/python/logplot.py
@@ -8,7 +8,7 @@
 #          once plot appears, you are in Python interpreter, type C-D to exit
 # Author:  Steve Plimpton (Sandia), sjplimp at sandia.gov
 
-import sys,os
+import sys,os,code
 path = os.environ["LAMMPS_PYTHON_TOOLS"]
 sys.path.append(path)
 from log import log
@@ -25,3 +25,4 @@ lg = log(logfile)
 x,y = lg.get(xlabel,ylabel)
 g = gnu()
 g.plot(x,y)
+code.interact()
diff --git a/tools/python/neb_combine.py b/tools/python/neb_combine.py
index bc1c568397..f94bea4875 100755
--- a/tools/python/neb_combine.py
+++ b/tools/python/neb_combine.py
@@ -38,8 +38,7 @@ while iarg < narg:
   else: break
 
 if iarg < narg or not outfile or not rfiles:
-  print "Syntax: neb_combine.py -o outfile -b backfile -r dump1 dump2 ..."
-  sys.exit()
+  sys.exit("Syntax: neb_combine.py -o outfile -b backfile -r dump1 dump2 ...")
 
 if os.path.exists(outfile): os.remove(outfile)
 
diff --git a/tools/python/neb_final.py b/tools/python/neb_final.py
index 4b7ddc40eb..ec9fc2e8f7 100755
--- a/tools/python/neb_final.py
+++ b/tools/python/neb_final.py
@@ -38,8 +38,7 @@ while iarg < narg:
   else: break
 
 if iarg < narg or not outfile or not rfiles:
-  print "Syntax: neb_final.py -o outfile -b backfile -r dump1 dump2 ..."
-  sys.exit()
+  sys.exit("Syntax: neb_final.py -o outfile -b backfile -r dump1 dump2 ...")
 
 if os.path.exists(outfile): os.remove(outfile)
 
diff --git a/tools/python/pizza/cfg.py b/tools/python/pizza/cfg.py
index bbd930ea3c..d39d8990ce 100644
--- a/tools/python/pizza/cfg.py
+++ b/tools/python/pizza/cfg.py
@@ -6,6 +6,8 @@
 # certain rights in this software.  This software is distributed under
 # the GNU General Public License.
 
+from __future__ import print_function
+
 # cfg tool
 
 oneline = "Convert LAMMPS snapshots to AtomEye CFG format"
@@ -65,33 +67,33 @@ class cfg:
       ylen = box[4]-box[1]
       zlen = box[5]-box[2]
 
-      print >>f,"Number of particles = %d " % len(atoms)
-      print >>f,"# Timestep %d \n#\nA = 1.0 Angstrom" % time
-      print >>f,"H0(1,1) = %20.10f A " % xlen
-      print >>f,"H0(1,2) = 0.0 A "
-      print >>f,"H0(1,3) = 0.0 A "
-      print >>f,"H0(2,1) = 0.0 A "
-      print >>f,"H0(2,2) = %20.10f A " % ylen
-      print >>f,"H0(2,3) = 0.0 A "
-      print >>f,"H0(3,1) = 0.0 A "
-      print >>f,"H0(3,2) = 0.0 A "
-      print >>f,"H0(3,3) = %20.10f A " % zlen
-      print >>f,"#"
+      print("Number of particles = %d " % len(atoms), file=f)
+      print("# Timestep %d \n#\nA = 1.0 Angstrom" % time, file=f)
+      print("H0(1,1) = %20.10f A " % xlen, file=f)
+      print("H0(1,2) = 0.0 A ", file=f)
+      print("H0(1,3) = 0.0 A ", file=f)
+      print("H0(2,1) = 0.0 A ", file=f)
+      print("H0(2,2) = %20.10f A " % ylen, file=f)
+      print("H0(2,3) = 0.0 A ", file=f)
+      print("H0(3,1) = 0.0 A ", file=f)
+      print("H0(3,2) = 0.0 A ", file=f)
+      print("H0(3,3) = %20.10f A " % zlen, file=f)
+      print("#", file=f)
 
       for atom in atoms:
         itype = int(atom[1])
         xfrac = (atom[2]-box[0])/xlen
         yfrac = (atom[3]-box[1])/ylen
         zfrac = (atom[4]-box[2])/zlen
-#        print >>f,"1.0  %d   %15.10f  %15.10f  %15.10f  %15.10f  %15.10f  %15.10f " % (itype,xfrac,yfrac,zfrac,atom[5],atom[6],atom[7])
-        print >>f,"1.0  %d   %15.10f  %15.10f  %15.10f  0.0 0.0 0.0 " % (itype,xfrac,yfrac,zfrac)
+#        print("1.0  %d   %15.10f  %15.10f  %15.10f  %15.10f  %15.10f  %15.10f " % (itype,xfrac,yfrac,zfrac,atom[5],atom[6],atom[7]), file=f)
+        print("1.0  %d   %15.10f  %15.10f  %15.10f  0.0 0.0 0.0 " % (itype,xfrac,yfrac,zfrac), file=f)
 
-      print time,
+      print(time)
       sys.stdout.flush()
       n += 1
 
     f.close()
-    print "\nwrote %d snapshots to %s in CFG format" % (n,file)
+    print("\nwrote %d snapshots to %s in CFG format" % (n,file))
 
   # --------------------------------------------------------------------
 
@@ -120,33 +122,33 @@ class cfg:
       ylen = box[4]-box[1]
       zlen = box[5]-box[2]
 
-      print >>f,"Number of particles = %d " % len(atoms)
-      print >>f,"# Timestep %d \n#\nA = 1.0 Angstrom" % time
-      print >>f,"H0(1,1) = %20.10f A " % xlen
-      print >>f,"H0(1,2) = 0.0 A "
-      print >>f,"H0(1,3) = 0.0 A "
-      print >>f,"H0(2,1) = 0.0 A "
-      print >>f,"H0(2,2) = %20.10f A " % ylen
-      print >>f,"H0(2,3) = 0.0 A "
-      print >>f,"H0(3,1) = 0.0 A "
-      print >>f,"H0(3,2) = 0.0 A "
-      print >>f,"H0(3,3) = %20.10f A " % zlen
-      print >>f,"#"
+      print("Number of particles = %d " % len(atoms), file=f)
+      print("# Timestep %d \n#\nA = 1.0 Angstrom" % time, file=f)
+      print("H0(1,1) = %20.10f A " % xlen, file=f)
+      print("H0(1,2) = 0.0 A ", file=f)
+      print("H0(1,3) = 0.0 A ", file=f)
+      print("H0(2,1) = 0.0 A ", file=f)
+      print("H0(2,2) = %20.10f A " % ylen, file=f)
+      print("H0(2,3) = 0.0 A ", file=f)
+      print("H0(3,1) = 0.0 A ", file=f)
+      print("H0(3,2) = 0.0 A ", file=f)
+      print("H0(3,3) = %20.10f A " % zlen, file=f)
+      print("#", file=f)
 
       for atom in atoms:
         itype = int(atom[1])
         xfrac = (atom[2]-box[0])/xlen
         yfrac = (atom[3]-box[1])/ylen
         zfrac = (atom[4]-box[2])/zlen
-#        print >>f,"1.0  %d   %15.10f  %15.10f  %15.10f  %15.10f  %15.10f  %15.10f " % (itype,xfrac,yfrac,zfrac,atom[5],atom[6],atom[7])
-        print >>f,"1.0  %d   %15.10f  %15.10f  %15.10f  0.0 0.0 0.0 " % (itype,xfrac,yfrac,zfrac)
+#        print("1.0  %d   %15.10f  %15.10f  %15.10f  %15.10f  %15.10f  %15.10f " % (itype,xfrac,yfrac,zfrac,atom[5],atom[6],atom[7]), file=f)
+        print("1.0  %d   %15.10f  %15.10f  %15.10f  0.0 0.0 0.0 " % (itype,xfrac,yfrac,zfrac), file=f)
 
-      print time,
+      print(time)
       sys.stdout.flush()
       f.close()
       n += 1
 
-    print "\nwrote %s snapshots in CFG format" % n
+    print("\nwrote %s snapshots in CFG format" % n)
 
   # --------------------------------------------------------------------
 
@@ -163,25 +165,25 @@ class cfg:
     ylen = box[4]-box[1]
     zlen = box[5]-box[2]
 
-    print >>f,"Number of particles = %d " % len(atoms)
-    print >>f,"# Timestep %d \n#\nA = 1.0 Angstrom" % time
-    print >>f,"H0(1,1) = %20.10f A " % xlen
-    print >>f,"H0(1,2) = 0.0 A "
-    print >>f,"H0(1,3) = 0.0 A "
-    print >>f,"H0(2,1) = 0.0 A "
-    print >>f,"H0(2,2) = %20.10f A " % ylen
-    print >>f,"H0(2,3) = 0.0 A "
-    print >>f,"H0(3,1) = 0.0 A "
-    print >>f,"H0(3,2) = 0.0 A "
-    print >>f,"H0(3,3) = %20.10f A " % zlen
-    print >>f,"#"
+    print("Number of particles = %d " % len(atoms), file=f)
+    print("# Timestep %d \n#\nA = 1.0 Angstrom" % time, file=f)
+    print("H0(1,1) = %20.10f A " % xlen, file=f)
+    print("H0(1,2) = 0.0 A ", file=f)
+    print("H0(1,3) = 0.0 A ", file=f)
+    print("H0(2,1) = 0.0 A ", file=f)
+    print("H0(2,2) = %20.10f A " % ylen, file=f)
+    print("H0(2,3) = 0.0 A ", file=f)
+    print("H0(3,1) = 0.0 A ", file=f)
+    print("H0(3,2) = 0.0 A ", file=f)
+    print("H0(3,3) = %20.10f A " % zlen, file=f)
+    print("#", file=f)
 
     for atom in atoms:
       itype = int(atom[1])
       xfrac = (atom[2]-box[0])/xlen
       yfrac = (atom[3]-box[1])/ylen
       zfrac = (atom[4]-box[2])/zlen
-#        print >>f,"1.0  %d   %15.10f  %15.10f  %15.10f  %15.10f  %15.10f  %15.10f " % (itype,xfrac,yfrac,zfrac,atom[5],atom[6],atom[7])
-      print >>f,"1.0  %d   %15.10f  %15.10f  %15.10f  0.0 0.0 0.0 " % (itype,xfrac,yfrac,zfrac)
+#        print("1.0  %d   %15.10f  %15.10f  %15.10f  %15.10f  %15.10f  %15.10f " % (itype,xfrac,yfrac,zfrac,atom[5],atom[6],atom[7]), file=f)
+      print("1.0  %d   %15.10f  %15.10f  %15.10f  0.0 0.0 0.0 " % (itype,xfrac,yfrac,zfrac), file=f)
 
     f.close()
diff --git a/tools/python/pizza/dump.py b/tools/python/pizza/dump.py
index 5c7fab33ae..015cd8f0e7 100644
--- a/tools/python/pizza/dump.py
+++ b/tools/python/pizza/dump.py
@@ -16,15 +16,15 @@ oneline = "Read, write, manipulate dump files and particle attributes"
 
 docstr = """
 d = dump("dump.one")              read in one or more dump files
-d = dump("dump.1 dump.2.gz")	  can be gzipped
-d = dump("dump.*")		  wildcard expands to multiple files
-d = dump("dump.*",0)		  two args = store filenames, but don't read
+d = dump("dump.1 dump.2.gz")      can be gzipped
+d = dump("dump.*")        wildcard expands to multiple files
+d = dump("dump.*",0)          two args = store filenames, but don't read
 
   incomplete and duplicate snapshots are deleted
   if atoms have 5 or 8 columns, assign id,type,x,y,z (ix,iy,iz)
   atoms will be unscaled if stored in files as scaled
 
-time = d.next()             	  read next snapshot from dump files
+time = d.next()                   read next snapshot from dump files
 
   used with 2-argument constructor to allow reading snapshots one-at-a-time
   snapshot will be skipped only if another snapshot has same time stamp
@@ -36,20 +36,20 @@ d.map(1,"id",3,"x")               assign names to atom columns (1-N)
 
   not needed if dump file is self-describing
 
-d.tselect.all()			  select all timesteps
-d.tselect.one(N)		  select only timestep N
-d.tselect.none()		  deselect all timesteps
-d.tselect.skip(M)		  select every Mth step
+d.tselect.all()           select all timesteps
+d.tselect.one(N)          select only timestep N
+d.tselect.none()          deselect all timesteps
+d.tselect.skip(M)         select every Mth step
 d.tselect.test("$t >= 100 and $t < 10000")      select matching timesteps
-d.delete()	      	      	  delete non-selected timesteps
+d.delete()                    delete non-selected timesteps
 
   selecting a timestep also selects all atoms in the timestep
   skip() and test() only select from currently selected timesteps
   test() uses a Python Boolean expression with $t for timestep value
     Python comparison syntax: == != < > <= >= and or
 
-d.aselect.all()	      	                      select all atoms in all steps
-d.aselect.all(N)      	                      select all atoms in one step
+d.aselect.all()                               select all atoms in all steps
+d.aselect.all(N)                              select all atoms in one step
 d.aselect.test("$id > 100 and $type == 2")    select match atoms in all steps
 d.aselect.test("$id > 100 and $type == 2",N)  select matching atoms in one step
 
@@ -60,24 +60,24 @@ d.aselect.test("$id > 100 and $type == 2",N)  select matching atoms in one step
     Python comparison syntax: == != < > <= >= and or
     $name must end with a space
 
-d.write("file")	   	           write selected steps/atoms to dump file
-d.write("file",head,app)	   write selected steps/atoms to dump file
-d.scatter("tmp")		   write selected steps/atoms to multiple files
+d.write("file")                write selected steps/atoms to dump file
+d.write("file",head,app)       write selected steps/atoms to dump file
+d.scatter("tmp")           write selected steps/atoms to multiple files
 
   write() can be specified with 2 additional flags
     headd = 0/1 for no/yes snapshot header, app = 0/1 for write vs append
   scatter() files are given timestep suffix: e.g. tmp.0, tmp.100, etc
 
-d.scale() 	    	  	   scale x,y,z to 0-1 for all timesteps
-d.scale(100)			   scale atom coords for timestep N
-d.unscale()			   unscale x,y,z to box size to all timesteps
-d.unscale(1000)			   unscale atom coords for timestep N
-d.wrap()			   wrap x,y,z into periodic box via ix,iy,iz
-d.unwrap()			   unwrap x,y,z out of box via ix,iy,iz
-d.owrap("other")		   wrap x,y,z to same image as another atom
-d.sort()              	  	   sort atoms by atom ID in all selected steps
-d.sort("x")            	  	   sort atoms by column value in all steps
-d.sort(1000)			   sort atoms in timestep N
+d.scale()                  scale x,y,z to 0-1 for all timesteps
+d.scale(100)               scale atom coords for timestep N
+d.unscale()            unscale x,y,z to box size to all timesteps
+d.unscale(1000)            unscale atom coords for timestep N
+d.wrap()               wrap x,y,z into periodic box via ix,iy,iz
+d.unwrap()             unwrap x,y,z out of box via ix,iy,iz
+d.owrap("other")           wrap x,y,z to same image as another atom
+d.sort()                       sort atoms by atom ID in all selected steps
+d.sort("x")                    sort atoms by column value in all steps
+d.sort(1000)               sort atoms in timestep N
 
   scale(), unscale(), wrap(), unwrap(), owrap() operate on all steps and atoms
   wrap(), unwrap(), owrap() require ix,iy,iz be defined
@@ -89,8 +89,8 @@ d.sort(1000)			   sort atoms in timestep N
 m1,m2 = d.minmax("type")               find min/max values for a column
 d.set("$ke = $vx * $vx + $vy * $vy")   set a column to a computed value
 d.setv("type",vector)                  set a column to a vector of values
-d.spread("ke",N,"color")	       2nd col = N ints spread over 1st col
-d.clone(1000,"color")	       	       clone timestep N values to other steps
+d.spread("ke",N,"color")           2nd col = N ints spread over 1st col
+d.clone(1000,"color")                  clone timestep N values to other steps
 
   minmax() operates on selected timesteps and atoms
   set() operates on selected timesteps and atoms
@@ -111,7 +111,7 @@ d.clone(1000,"color")	       	       clone timestep N values to other steps
     values at every timestep are set to value at timestep N for that atom ID
     useful for propagating a color map
 
-t = d.time()  	     	       	   return vector of selected timestep values
+t = d.time()                       return vector of selected timestep values
 fx,fy,... = d.atom(100,"fx","fy",...)   return vector(s) for atom ID N
 fx,fy,... = d.vecs(1000,"fx","fy",...)  return vector(s) for timestep N
 
@@ -121,8 +121,8 @@ fx,fy,... = d.vecs(1000,"fx","fy",...)  return vector(s) for timestep N
 index,time,flag = d.iterator(0/1)          loop over dump snapshots
 time,box,atoms,bonds,tris = d.viz(index)   return list of viz objects
 d.atype = "color"                          set column returned as "type" by viz
-d.extra("dump.bond")	    		   read bond list from dump file
-d.extra(data)				   extract bond/tri/line list from data
+d.extra("dump.bond")                   read bond list from dump file
+d.extra(data)                  extract bond/tri/line list from data
 
   iterator() loops over selected timesteps
   iterator() called with arg = 0 first time, with arg = 1 on subsequent calls
diff --git a/tools/python/pizza/gnu.py b/tools/python/pizza/gnu.py
index 6e0fc1ee0b..41d19e0139 100644
--- a/tools/python/pizza/gnu.py
+++ b/tools/python/pizza/gnu.py
@@ -14,12 +14,12 @@ from __future__ import print_function
 oneline = "Create plots via GnuPlot plotting program"
 
 docstr = """
-g = gnu()		       start up GnuPlot
-g.stop()		       shut down GnuPlot process
+g = gnu()              start up GnuPlot
+g.stop()               shut down GnuPlot process
 
 g.plot(a)                      plot vector A against linear index
-g.plot(a,b)	 	       plot B against A
-g.plot(a,b,c,d,...)	       plot B against A, D against C, etc
+g.plot(a,b)            plot B against A
+g.plot(a,b,c,d,...)        plot B against A, D against C, etc
 g.mplot(M,N,S,"file",a,b,...)  multiple plots saved to file0000.eps, etc
 
   each plot argument can be a tuple, list, or Numeric/NumPy vector
@@ -32,21 +32,21 @@ g.mplot(M,N,S,"file",a,b,...)  multiple plots saved to file0000.eps, etc
 
 g("plot 'file.dat' using 2:3 with lines")      execute string in GnuPlot
 
-g.enter()	   	                enter GnuPlot shell
+g.enter()                       enter GnuPlot shell
 gnuplot> plot sin(x) with lines         type commands directly to GnuPlot
-gnuplot> exit, quit	      	        exit GnuPlot shell
+gnuplot> exit, quit                 exit GnuPlot shell
 
 g.export("data",range(100),a,...)       create file with columns of numbers
 
   all vectors must be of equal length
   could plot from file with GnuPlot command: plot 'data' using 1:2 with lines
 
-g.select(N)  	               figure N becomes the current plot
+g.select(N)                    figure N becomes the current plot
 
   subsequent commands apply to this plot
 
-g.hide(N)  	               delete window for figure N
-g.save("file")	               save current plot as file.eps
+g.hide(N)                  delete window for figure N
+g.save("file")                 save current plot as file.eps
 
 Set attributes for current plot:
 
diff --git a/tools/python/pizza/log.py b/tools/python/pizza/log.py
index a2a6c54beb..d967b4a33a 100644
--- a/tools/python/pizza/log.py
+++ b/tools/python/pizza/log.py
@@ -102,7 +102,7 @@ class log:
 
     # sort entries by timestep, cull duplicates
 
-    self.data.sort(key=(lambda elem: elem[0])) 
+    self.data.sort(key=(lambda elem: elem[0]))
     self.cull()
     self.nlen = len(self.data)
     print("read %d log entries" % self.nlen)
@@ -153,7 +153,7 @@ class log:
 
   # --------------------------------------------------------------------
 
-  def write(self,filename,*keys):
+  def write(self,filename,writenames,*keys):
     if len(keys):
       colmap = []
       for key in keys:
@@ -175,10 +175,12 @@ class log:
     f = open(filename,"w")
 
     # write col names from dict in the right order
-    colnames = [k for j in colmap for k,v in self.ptr.items() if v == j]
-    for j in range(len(colnames)):
+    if writenames:
+      print("# ", file=f, end="")
+      colnames = [k for j in colmap for k,v in self.ptr.items() if v == j]
+      for j in range(len(colnames)):
         print(colnames[j], file=f, end=" ")
-    print("\n", file=f, end="")
+      print("\n", file=f, end="")
 
     # write data
     for i in range(self.nlen):
diff --git a/tools/python/pizza/xyz.py b/tools/python/pizza/xyz.py
index 92b681540a..1b905cc046 100644
--- a/tools/python/pizza/xyz.py
+++ b/tools/python/pizza/xyz.py
@@ -6,6 +6,8 @@
 # certain rights in this software.  This software is distributed under
 # the GNU General Public License.
 
+from __future__ import print_function
+
 # xyz tool
 
 oneline = "Convert LAMMPS snapshots to XYZ format"
@@ -56,18 +58,18 @@ class xyz:
       if flag == -1: break
       time,box,atoms,bonds,tris,lines = self.data.viz(which)
 
-      print >>f,len(atoms)
-      print >>f,"Atoms"
+      print(len(atoms), file=f)
+      print("Atoms", file=f)
       for atom in atoms:
         itype = int(atom[1])
-        print >>f,itype,atom[2],atom[3],atom[4]
+        print(itype,atom[2],atom[3],atom[4], file=f)
 
-      print time,
+      print(time)
       sys.stdout.flush()
       n += 1
 
     f.close()
-    print "\nwrote %d snapshots to %s in XYZ format" % (n,file)
+    print("\nwrote %d snapshots to %s in XYZ format" % (n,file))
 
   # --------------------------------------------------------------------
 
@@ -91,17 +93,17 @@ class xyz:
         file = root + str(n)
       file += ".xyz"
       f = open(file,"w")
-      print >>f,len(atoms)
-      print >>f,"Atoms"
+      print(len(atoms), file=f)
+      print("Atoms", file=f)
       for atom in atoms:
         itype = int(atom[1])
-        print >>f,itype,atom[2],atom[3],atom[4]
-      print time,
+        print(itype,atom[2],atom[3],atom[4], file=f)
+      print(time)
       sys.stdout.flush()
       f.close()
       n += 1
 
-    print "\nwrote %s snapshots in XYZ format" % n
+    print("\nwrote %s snapshots in XYZ format" % n)
 
   # --------------------------------------------------------------------
 
@@ -113,9 +115,9 @@ class xyz:
     which = self.data.findtime(time)
     time,box,atoms,bonds,tris,lines = self.data.viz(which)
     f = open(file,"w")
-    print >>f,len(atoms)
-    print >>f,"Atoms"
+    print(len(atoms), file=f)
+    print("Atoms", file=f)
     for atom in atoms:
       itype = int(atom[1])
-      print >>f,itype,atom[2],atom[3],atom[4]
+      print(itype,atom[2],atom[3],atom[4], file=f)
     f.close()

From ff1a08f1486926436bfe36a5e8b17bfdd1d027b6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 17 Mar 2022 18:07:12 -0400
Subject: [PATCH 085/488] fixes to CMake build for ML-QUIP package from
 upstream

---
 cmake/Modules/Packages/ML-QUIP.cmake | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/cmake/Modules/Packages/ML-QUIP.cmake b/cmake/Modules/Packages/ML-QUIP.cmake
index 92418e8939..4db1eb1541 100644
--- a/cmake/Modules/Packages/ML-QUIP.cmake
+++ b/cmake/Modules/Packages/ML-QUIP.cmake
@@ -32,7 +32,8 @@ if(DOWNLOAD_QUIP)
   foreach(flag ${LAPACK_LIBRARIES})
     set(temp "${temp} ${flag}")
   endforeach()
-  set(temp "${temp}\n")
+  # Fix cmake crashing when MATH_LINKOPTS not set, required for e.g. recent Cray Programming Environment
+  set(temp "${temp} -L/_DUMMY_PATH_\n")
   set(temp "${temp}PYTHON=python\nPIP=pip\nEXTRA_LINKOPTS=\n")
   set(temp "${temp}HAVE_CP2K=0\nHAVE_VASP=0\nHAVE_TB=0\nHAVE_PRECON=1\nHAVE_LOTF=0\nHAVE_ONIOM=0\n")
   set(temp "${temp}HAVE_LOCAL_E_MIX=0\nHAVE_QC=0\nHAVE_GAP=1\nHAVE_DESCRIPTORS_NONCOMMERCIAL=1\n")
@@ -50,6 +51,7 @@ if(DOWNLOAD_QUIP)
     GIT_TAG origin/public
     GIT_SHALLOW YES
     GIT_PROGRESS YES
+    GIT_SUBMODULES "src/fox;src/GAP"
     PATCH_COMMAND ${CMAKE_COMMAND} -E copy_if_different ${CMAKE_BINARY_DIR}/quip.config <SOURCE_DIR>/arch/Makefile.lammps
     CONFIGURE_COMMAND env QUIP_ARCH=lammps make config
     BUILD_COMMAND env QUIP_ARCH=lammps make libquip

From 3c54b56cfefe0d7124e43593a303cf6a2627bc09 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 19 Mar 2022 21:00:14 -0400
Subject: [PATCH 086/488] update overlooked date stamp

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

diff --git a/src/library.cpp b/src/library.cpp
index 13f480ed03..dbe665828e 100644
--- a/src/library.cpp
+++ b/src/library.cpp
@@ -405,7 +405,7 @@ after calling Py_Finalize().
 This function can be called to explicitly clear the Python
 environment in case it is safe to do so.
 
-.. versionadded:: TBD
+.. versionadded:: 20Sep2021
 
 *See also*
    :cpp:func:`lammps_mpi_finalize`, :cpp:func:`lammps_kokkos_finalize`

From 83a8f72d834df7df559d1eb817aee375c0430e4d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 20 Mar 2022 19:14:13 -0400
Subject: [PATCH 087/488] fix off-by-one bug when writing restart files for
 rigid bodies

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

diff --git a/src/RIGID/fix_rigid.cpp b/src/RIGID/fix_rigid.cpp
index 6f3486945c..a9df195b36 100644
--- a/src/RIGID/fix_rigid.cpp
+++ b/src/RIGID/fix_rigid.cpp
@@ -2406,7 +2406,7 @@ void FixRigid::write_restart_file(const char *file)
 
   int id;
   for (int i = 0; i < nbody; i++) {
-    if (rstyle == SINGLE || rstyle == GROUP) id = i;
+    if (rstyle == SINGLE || rstyle == GROUP) id = i+1;
     else id = body2mol[i];
 
     MathExtra::col2mat(ex_space[i],ey_space[i],ez_space[i],p);

From a4d4f77bc22e1456ba7433c449819c4d9293d147 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 21 Mar 2022 00:28:50 -0400
Subject: [PATCH 088/488] run setup_bodies_dynamic() before processing infile
 in case that is not resetting all data

---
 src/RIGID/fix_rigid.cpp       | 5 +++++
 src/RIGID/fix_rigid_small.cpp | 5 +++++
 2 files changed, 10 insertions(+)

diff --git a/src/RIGID/fix_rigid.cpp b/src/RIGID/fix_rigid.cpp
index a9df195b36..dd16cef629 100644
--- a/src/RIGID/fix_rigid.cpp
+++ b/src/RIGID/fix_rigid.cpp
@@ -1822,6 +1822,11 @@ void FixRigid::setup_bodies_static()
 
   int *inbody;
   if (inpfile) {
+    // must call it here so it doesn't override read in data but
+    // initialize bodies whose dynamic settings not set in inpfile
+
+    setup_bodies_dynamic();
+
     memory->create(inbody,nbody,"rigid:inbody");
     for (ibody = 0; ibody < nbody; ibody++) inbody[ibody] = 0;
     readfile(0,masstotal,xcm,vcm,angmom,imagebody,inbody);
diff --git a/src/RIGID/fix_rigid_small.cpp b/src/RIGID/fix_rigid_small.cpp
index 40bfc3ce2d..067fe12d95 100644
--- a/src/RIGID/fix_rigid_small.cpp
+++ b/src/RIGID/fix_rigid_small.cpp
@@ -1970,6 +1970,11 @@ void FixRigidSmall::setup_bodies_static()
 
   int *inbody;
   if (inpfile) {
+    // must call it here so it doesn't override read in data but
+    // initialize bodies whose dynamic settings not set in inpfile
+
+    setup_bodies_dynamic();
+
     memory->create(inbody,nlocal_body,"rigid/small:inbody");
     for (ibody = 0; ibody < nlocal_body; ibody++) inbody[ibody] = 0;
     readfile(0,nullptr,inbody);

From a392e8dc0937dc5796729256cd6f7ff9a0a46ce1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 21 Mar 2022 00:33:40 -0400
Subject: [PATCH 089/488] accept infile with 0 lines, so we can create a
 template from the restart

---
 src/RIGID/fix_rigid.cpp       | 10 ++++++++--
 src/RIGID/fix_rigid_small.cpp |  9 ++++++++-
 2 files changed, 16 insertions(+), 3 deletions(-)

diff --git a/src/RIGID/fix_rigid.cpp b/src/RIGID/fix_rigid.cpp
index dd16cef629..01c45a9329 100644
--- a/src/RIGID/fix_rigid.cpp
+++ b/src/RIGID/fix_rigid.cpp
@@ -2295,11 +2295,17 @@ void FixRigid::readfile(int which, double *vec,
       if (*start != '\0' && *start != '#') break;
     }
 
-    sscanf(line,"%d",&nlines);
+    if (sscanf(line,"%d",&nlines) != 1) nlines = -1;
+    if (nlines == 0) fclose(fp);
   }
 
   MPI_Bcast(&nlines,1,MPI_INT,0,world);
-  if (nlines == 0) error->all(FLERR,"Fix rigid file has no lines");
+
+  // empty file with 0 lines is needed to trigger initial restart file
+  // generation when no infile was previously used.
+
+  if (nlines == 0) return;
+  else if (nlines < 0) error->all(FLERR,"Fix rigid file has incorrect format");
 
   char *buffer = new char[CHUNK*MAXLINE];
   char **values = new char*[ATTRIBUTE_PERBODY];
diff --git a/src/RIGID/fix_rigid_small.cpp b/src/RIGID/fix_rigid_small.cpp
index 067fe12d95..2c094a3a2b 100644
--- a/src/RIGID/fix_rigid_small.cpp
+++ b/src/RIGID/fix_rigid_small.cpp
@@ -2468,11 +2468,18 @@ void FixRigidSmall::readfile(int which, double **array, int *inbody)
       if (*start != '\0' && *start != '#') break;
     }
 
-    sscanf(line,"%d",&nlines);
+    if (sscanf(line,"%d",&nlines) != 1) nlines = -1;
+    if (nlines == 0) fclose(fp);
   }
 
   MPI_Bcast(&nlines,1,MPI_INT,0,world);
 
+  // empty file with 0 lines is needed to trigger initial restart file
+  // generation when no infile was previously used.
+
+  if (nlines == 0) return;
+  else if (nlines < 0) error->all(FLERR,"Fix rigid file has incorrect format");
+
   char *buffer = new char[CHUNK*MAXLINE];
   char **values = new char*[ATTRIBUTE_PERBODY];
 

From d519ca0213dfac2cc55db9227fb5ac7b018b8207 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 21 Mar 2022 14:34:14 -0400
Subject: [PATCH 090/488] add missing reaxff files to purge list

---
 src/Purge.list | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/src/Purge.list b/src/Purge.list
index feb30a9ad7..13b9cce27d 100644
--- a/src/Purge.list
+++ b/src/Purge.list
@@ -73,6 +73,8 @@ reaxc_multi_body_omp.cpp
 reaxc_nonbonded_omp.cpp
 reaxc_torsion_angles_omp.cpp
 reaxc_valence_angles_omp.cpp
+fix_qeq_reax.cpp
+fix_qeq_reax.h
 fix_reaxc.cpp
 fix_reaxc.h
 fix_reaxc_bonds.cpp

From 34bcbdf41d70412c65bfe0d6fee2c0c350e029b4 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 22 Mar 2022 22:31:48 -0400
Subject: [PATCH 091/488] update extep potential file

---
 examples/PACKAGES/extep/BN.extep |  1 +
 potentials/BN.extep              | 20 ++++++++++----------
 2 files changed, 11 insertions(+), 10 deletions(-)
 create mode 120000 examples/PACKAGES/extep/BN.extep

diff --git a/examples/PACKAGES/extep/BN.extep b/examples/PACKAGES/extep/BN.extep
new file mode 120000
index 0000000000..2f52a7ec7b
--- /dev/null
+++ b/examples/PACKAGES/extep/BN.extep
@@ -0,0 +1 @@
+../../../potentials/BN.extep
\ No newline at end of file
diff --git a/potentials/BN.extep b/potentials/BN.extep
index 8732ada84b..ed7deec98a 100644
--- a/potentials/BN.extep
+++ b/potentials/BN.extep
@@ -1,4 +1,4 @@
-# DATE: 2017-11-28 CONTRIBUTOR: J.H. Los, J.M.H. Kroes CITATION: Los et al. Phys. Rev. B 96, 184108 (2017)
+# UNITS: metal DATE: 2017-11-28 CONTRIBUTOR: J.H. Los, J.M.H. Kroes CITATION: Los et al. Phys. Rev. B 96, 184108 (2017)
 
 # B and N mixture, parameterized for ExTeP potential
 
@@ -9,15 +9,15 @@
 #   other quantities are unitless
 
 # format of a single entry (one or more lines):
-#I  J   K   m, gamma*, lambda3, c,         d,         h,      n,         gamma,      lambda2,   B,            R,   D,   lambda1,   A
-B   B   B   3  1.0     0.0      26617.3000 141.2000  -0.1300  1.1422470  0.01498959  2.5211820  2768.7363631  2.0  0.2  2.6857244  3376.3350735
-N   N   N   3  1.0     0.0         23.5000   3.7500  -0.4000  0.6650000  0.01925100  2.6272721  2563.5603417  2.0  0.2  2.8293093  2978.9527928
-B   B   N   3  1.0     0.0      26617.3000 141.2000  -0.1300  1.1422470  0.01498959  2.5211820  2768.7363631  2.0  0.2  2.6857244  3376.3350735
-N   N   B   3  1.0     0.0         23.5000   3.7500  -0.4000  0.6650000  0.01925100  2.6272721  2563.5603417  2.0  0.2  2.8293093  2978.9527928
-B   N   B   3  1.0   0.0d0  306.586555205d0  10.d0  -0.7218d0  0.6576543657d0  0.0027024851d0  2.69335d0  2595.6860833266d0  2.d0  0.2d0  2.95d0  3330.0655849887d0
-B   N   N   3  1.0   0.0d0  306.586555205d0  10.d0  -0.7218d0  0.6576543657d0  0.0027024851d0  2.69335d0  2595.6860833266d0  2.d0  0.2d0  2.95d0  3330.0655849887d0
-N   B   B   3  1.0   0.0d0  306.586555205d0  10.d0  -0.7218d0  0.6576543657d0  0.0027024851d0  2.69335d0  2595.6860833266d0  2.d0  0.2d0  2.95d0  3330.0655849887d0
-N   B   N   3  1.0   0.0d0  306.586555205d0  10.d0  -0.7218d0  0.6576543657d0  0.0027024851d0  2.69335d0  2595.6860833266d0  2.d0  0.2d0  2.95d0  3330.0655849887d0
+#I  J   K   m, gamma*, lambda3, c,         d,         h,      n,            gamma,        lambda2,   B,               R,   D,   lambda1,   A
+B   B   B   3  1.0     0.0      26617.3000 141.2000  -0.1300  1.1422470     0.01498959    2.5211820  2768.7363631     2.0  0.2  2.6857244  3376.3350735
+N   N   N   3  1.0     0.0         23.5000   3.7500  -0.4000  0.6650000     0.01925100    2.6272721  2563.5603417     2.0  0.2  2.8293093  2978.9527928
+B   B   N   3  1.0     0.0      26617.3000 141.2000  -0.1300  1.1422470     0.01498959    2.5211820  2768.7363631     2.0  0.2  2.6857244  3376.3350735
+N   N   B   3  1.0     0.0         23.5000   3.7500  -0.4000  0.6650000     0.01925100    2.6272721  2563.5603417     2.0  0.2  2.8293093  2978.9527928
+B   N   B   3  1.0     0.0   306.586555205  10.      -0.7218  0.6576543657  0.0027024851  2.69335    2595.6860833266  2.0  0.2  2.95       3330.0655849887
+B   N   N   3  1.0     0.0   306.586555205  10.      -0.7218  0.6576543657  0.0027024851  2.69335    2595.6860833266  2.0  0.2  2.95       3330.0655849887
+N   B   B   3  1.0     0.0   306.586555205  10.      -0.7218  0.6576543657  0.0027024851  2.69335    2595.6860833266  2.0  0.2  2.95       3330.0655849887
+N   B   N   3  1.0     0.0   306.586555205  10.      -0.7218  0.6576543657  0.0027024851  2.69335    2595.6860833266  2.0  0.2  2.95       3330.0655849887
 #
 #     1.9925	  Bicubic Splines Parameters
 #

From 8acba74c4d8202ed934194cd2c5a6ca37ddbc4ac Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 22 Mar 2022 22:32:39 -0400
Subject: [PATCH 092/488] correct input to load potential file from local
 folder

---
 examples/PACKAGES/extep/in.extep-bn | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/examples/PACKAGES/extep/in.extep-bn b/examples/PACKAGES/extep/in.extep-bn
index bb7ed0ea28..320aadb936 100644
--- a/examples/PACKAGES/extep/in.extep-bn
+++ b/examples/PACKAGES/extep/in.extep-bn
@@ -15,7 +15,7 @@ neigh_modify    check yes
 
 # Potential
 pair_style      extep
-pair_coeff      * * ../../../../potentials/BN.extep B N
+pair_coeff      * * BN.extep B N
 
 # Output 
 thermo          10

From 8ac0ec64734c0efbc9eca4b110af173287a3d142 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 1 Feb 2022 15:00:40 -0700
Subject: [PATCH 093/488] Changes needed to compile LAMMPS with latest Kokkos
 develop

---
 src/KOKKOS/nbin_ssa_kokkos.cpp           |  2 +-
 src/KOKKOS/pair_kokkos.h                 | 26 ++++++++++++------------
 src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp |  4 ++--
 3 files changed, 16 insertions(+), 16 deletions(-)

diff --git a/src/KOKKOS/nbin_ssa_kokkos.cpp b/src/KOKKOS/nbin_ssa_kokkos.cpp
index d42b88ab79..114593b6e1 100644
--- a/src/KOKKOS/nbin_ssa_kokkos.cpp
+++ b/src/KOKKOS/nbin_ssa_kokkos.cpp
@@ -142,7 +142,7 @@ void NBinSSAKokkos<DeviceType>::bin_atoms()
     k_gbincount.sync<DeviceType>();
     ghosts_per_gbin = 0;
     NPairSSAKokkosBinIDGhostsFunctor<DeviceType> f(*this);
-    Kokkos::parallel_reduce(Kokkos::RangePolicy<LMPDeviceType>(nlocal,nall), f, ghosts_per_gbin);
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType>(nlocal,nall), f, ghosts_per_gbin);
   }
 
   // actually bin the ghost atoms
diff --git a/src/KOKKOS/pair_kokkos.h b/src/KOKKOS/pair_kokkos.h
index 65fffd58ad..8ff364f1e3 100644
--- a/src/KOKKOS/pair_kokkos.h
+++ b/src/KOKKOS/pair_kokkos.h
@@ -263,7 +263,7 @@ struct PairComputeFunctor  {
   // Loop over neighbors of one atom without coulomb interaction
   // This function is called in parallel
   KOKKOS_FUNCTION
-  void compute_item_team(Kokkos::TeamPolicy<>::member_type team,
+  void compute_item_team(typename Kokkos::TeamPolicy<device_type>::member_type team,
                          const NeighListKokkos<device_type> &list, const NoCoulTag&) const {
 
     const int inum = team.league_size();
@@ -319,7 +319,7 @@ struct PairComputeFunctor  {
   // Loop over neighbors of one atom with coulomb interaction
   // This function is called in parallel
   KOKKOS_FUNCTION
-  void compute_item_team(Kokkos::TeamPolicy<>::member_type team,
+  void compute_item_team(typename Kokkos::TeamPolicy<device_type>::member_type team,
                          const NeighListKokkos<device_type> &list, const CoulTag& ) const {
 
     const int inum = team.league_size();
@@ -380,7 +380,7 @@ struct PairComputeFunctor  {
   // Loop over neighbors of one atom without coulomb interaction
   // This function is called in parallel
   KOKKOS_FUNCTION
-  EV_FLOAT compute_item_team_ev(Kokkos::TeamPolicy<>::member_type team,
+  EV_FLOAT compute_item_team_ev(typename Kokkos::TeamPolicy<device_type>::member_type team,
                                 const NeighListKokkos<device_type> &list, const NoCoulTag&) const {
 
     EV_FLOAT ev;
@@ -475,7 +475,7 @@ struct PairComputeFunctor  {
   // Loop over neighbors of one atom with coulomb interaction
   // This function is called in parallel
   KOKKOS_FUNCTION
-  EV_FLOAT compute_item_team_ev(Kokkos::TeamPolicy<>::member_type team,
+  EV_FLOAT compute_item_team_ev(typename Kokkos::TeamPolicy<device_type>::member_type team,
                                 const NeighListKokkos<device_type> &list, const CoulTag& ) const {
 
     EV_FLOAT ev;
@@ -684,12 +684,12 @@ struct PairComputeFunctor  {
   }
 
   KOKKOS_INLINE_FUNCTION
-  void operator()(const typename Kokkos::TeamPolicy<>::member_type& team) const {
+  void operator()(const typename Kokkos::TeamPolicy<device_type>::member_type& team) const {
     compute_item_team(team,list,typename DoCoul<PairStyle::COUL_FLAG>::type());
   }
 
   KOKKOS_INLINE_FUNCTION
-  void operator()(const typename Kokkos::TeamPolicy<>::member_type& team, value_type &energy_virial) const {
+  void operator()(const typename Kokkos::TeamPolicy<device_type>::member_type& team, value_type &energy_virial) const {
     energy_virial += compute_item_team_ev(team,list,typename DoCoul<PairStyle::COUL_FLAG>::type());
   }
 };
@@ -711,7 +711,7 @@ EV_FLOAT pair_compute_neighlist (PairStyle* fpair, typename std::enable_if<!((NE
   return ev;
 }
 
-template<class FunctorStyle>
+template<class DeviceType, class FunctorStyle>
 int GetTeamSize(FunctorStyle& KOKKOS_GPU_ARG(functor), int KOKKOS_GPU_ARG(inum),
                 int KOKKOS_GPU_ARG(reduce_flag), int team_size, int KOKKOS_GPU_ARG(vector_length)) {
 
@@ -719,9 +719,9 @@ int GetTeamSize(FunctorStyle& KOKKOS_GPU_ARG(functor), int KOKKOS_GPU_ARG(inum),
     int team_size_max;
 
     if (reduce_flag)
-      team_size_max = Kokkos::TeamPolicy<>(inum,Kokkos::AUTO).team_size_max(functor,Kokkos::ParallelReduceTag());
+      team_size_max = Kokkos::TeamPolicy<DeviceType>(inum,Kokkos::AUTO).team_size_max(functor,Kokkos::ParallelReduceTag());
     else
-      team_size_max = Kokkos::TeamPolicy<>(inum,Kokkos::AUTO).team_size_max(functor,Kokkos::ParallelForTag());
+      team_size_max = Kokkos::TeamPolicy<DeviceType>(inum,Kokkos::AUTO).team_size_max(functor,Kokkos::ParallelForTag());
 
     if (team_size*vector_length > team_size_max)
       team_size = team_size_max/vector_length;
@@ -746,14 +746,14 @@ EV_FLOAT pair_compute_neighlist (PairStyle* fpair, typename std::enable_if<(NEIG
 
     if (fpair->atom->ntypes > MAX_TYPES_STACKPARAMS) {
       PairComputeFunctor<PairStyle,NEIGHFLAG,false,Specialisation > ff(fpair,list);
-      atoms_per_team = GetTeamSize(ff, list->inum, (fpair->eflag || fpair->vflag), atoms_per_team, vector_length);
-      Kokkos::TeamPolicy<Kokkos::IndexType<int> > policy(list->inum,atoms_per_team,vector_length);
+      atoms_per_team = GetTeamSize<typename PairStyle::device_type>(ff, list->inum, (fpair->eflag || fpair->vflag), atoms_per_team, vector_length);
+      Kokkos::TeamPolicy<typename PairStyle::device_type,Kokkos::IndexType<int> > policy(list->inum,atoms_per_team,vector_length);
       if (fpair->eflag || fpair->vflag) Kokkos::parallel_reduce(policy,ff,ev);
       else                              Kokkos::parallel_for(policy,ff);
     } else {
       PairComputeFunctor<PairStyle,NEIGHFLAG,true,Specialisation > ff(fpair,list);
-      atoms_per_team = GetTeamSize(ff, list->inum, (fpair->eflag || fpair->vflag), atoms_per_team, vector_length);
-      Kokkos::TeamPolicy<Kokkos::IndexType<int> > policy(list->inum,atoms_per_team,vector_length);
+      atoms_per_team = GetTeamSize<typename PairStyle::device_type>(ff, list->inum, (fpair->eflag || fpair->vflag), atoms_per_team, vector_length);
+      Kokkos::TeamPolicy<typename PairStyle::device_type,Kokkos::IndexType<int> > policy(list->inum,atoms_per_team,vector_length);
       if (fpair->eflag || fpair->vflag) Kokkos::parallel_reduce(policy,ff,ev);
       else                              Kokkos::parallel_for(policy,ff);
     }
diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp
index 1107d39fe9..820e0e4924 100644
--- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp
+++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp
@@ -669,7 +669,7 @@ int PairMultiLucyRXKokkos<DeviceType>::pack_forward_comm_kokkos(int n, DAT::tdua
   d_sendlist = k_sendlist.view<DeviceType>();
   iswap = iswap_in;
   v_buf = buf.view<DeviceType>();
-  Kokkos::parallel_for(Kokkos::RangePolicy<LMPDeviceType, TagPairMultiLucyRXPackForwardComm>(0,n),*this);
+  Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairMultiLucyRXPackForwardComm>(0,n),*this);
   return n;
 }
 
@@ -687,7 +687,7 @@ void PairMultiLucyRXKokkos<DeviceType>::unpack_forward_comm_kokkos(int n, int fi
 {
   first = first_in;
   v_buf = buf.view<DeviceType>();
-  Kokkos::parallel_for(Kokkos::RangePolicy<LMPDeviceType, TagPairMultiLucyRXUnpackForwardComm>(0,n),*this);
+  Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairMultiLucyRXUnpackForwardComm>(0,n),*this);
 
   atomKK->modified(execution_space,DPDRHO_MASK); // needed for auto_sync
 }

From 87fbbd3b13b4af6f1cecb20d40abf9d70325b6ff Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 24 Mar 2022 07:18:24 -0400
Subject: [PATCH 094/488] small kokkos fixes from upstream

---
 src/KOKKOS/pair_tersoff_kokkos.cpp     | 44 +++++++++++++++-----------
 src/KOKKOS/pair_tersoff_zbl_kokkos.cpp | 35 +++++++++++++-------
 2 files changed, 49 insertions(+), 30 deletions(-)

diff --git a/src/KOKKOS/pair_tersoff_kokkos.cpp b/src/KOKKOS/pair_tersoff_kokkos.cpp
index 2aa58f2415..5dfd3e6d84 100644
--- a/src/KOKKOS/pair_tersoff_kokkos.cpp
+++ b/src/KOKKOS/pair_tersoff_kokkos.cpp
@@ -149,7 +149,6 @@ void PairTersoffKokkos<DeviceType>::setup_params()
       }
 
   k_params.template modify<LMPHostType>();
-
 }
 
 /* ---------------------------------------------------------------------- */
@@ -171,7 +170,7 @@ void PairTersoffKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
     memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
     d_eatom = k_eatom.view<DeviceType>();
   }
-  if (vflag_atom) {
+  if (vflag_either) {
     memoryKK->destroy_kokkos(k_vatom,vatom);
     memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom");
     d_vatom = k_vatom.view<DeviceType>();
@@ -271,7 +270,7 @@ void PairTersoffKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
     k_eatom.template sync<LMPHostType>();
   }
 
-  if (vflag_atom) {
+  if (vflag_either) {
     if (need_dup)
       Kokkos::Experimental::contribute(d_vatom, dup_vatom);
     k_vatom.template modify<DeviceType>();
@@ -299,6 +298,7 @@ void PairTersoffKokkos<DeviceType>::operator()(TagPairTersoffComputeShortNeigh,
     const X_FLOAT xtmp = x(i,0);
     const X_FLOAT ytmp = x(i,1);
     const X_FLOAT ztmp = x(i,2);
+    const F_FLOAT cutmax_sq = cutmax*cutmax;
 
     const int jnum = d_numneigh[i];
     int inside = 0;
@@ -311,7 +311,7 @@ void PairTersoffKokkos<DeviceType>::operator()(TagPairTersoffComputeShortNeigh,
       const X_FLOAT delz = ztmp - x(j,2);
       const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
 
-      if (rsq < cutmax*cutmax) {
+      if (rsq < cutmax_sq) {
         d_neighbors_short(i,inside) = j;
         inside++;
       }
@@ -480,7 +480,7 @@ void PairTersoffKokkos<DeviceType>::operator()(TagPairTersoffComputeHalf<NEIGHFL
       a_f(k,1) += fk[1];
       a_f(k,2) += fk[2];
 
-      if (vflag_atom) {
+      if (vflag_either) {
         F_FLOAT delrij[3], delrik[3];
         delrij[0] = -delx1; delrij[1] = -dely1; delrij[2] = -delz1;
         delrik[0] = -delx2; delrik[1] = -dely2; delrik[2] = -delz2;
@@ -639,7 +639,7 @@ void PairTersoffKokkos<DeviceType>::operator()(TagPairTersoffComputeFullA<NEIGHF
       f_y += fi[1];
       f_z += fi[2];
 
-      if (vflag_atom) {
+      if (vflag_either) {
         F_FLOAT delrij[3], delrik[3];
         delrij[0] = -delx1; delrij[1] = -dely1; delrij[2] = -delz1;
         delrik[0] = -delx2; delrik[1] = -dely2; delrik[2] = -delz2;
@@ -764,7 +764,7 @@ void PairTersoffKokkos<DeviceType>::operator()(TagPairTersoffComputeFullB<NEIGHF
       f_y += fj[1];
       f_z += fj[2];
 
-      if (vflag_atom) {
+      if (vflag_either) {
         F_FLOAT delrji[3], delrjk[3];
         delrji[0] = -delx1; delrji[1] = -dely1; delrji[2] = -delz1;
         delrjk[0] = -delx2; delrjk[1] = -dely2; delrjk[2] = -delz2;
@@ -924,10 +924,13 @@ double PairTersoffKokkos<DeviceType>::ters_dbij(const int &i, const int &j,
                 const int &k, const F_FLOAT &bo) const
 {
   const F_FLOAT tmp = paramskk(i,j,k).beta * bo;
-  if (tmp > paramskk(i,j,k).c1) return paramskk(i,j,k).beta * -0.5/sqrt(tmp*tmp);//*pow(tmp,-1.5);
+  const F_FLOAT factor = -0.5/sqrt(tmp*tmp*tmp); //pow(tmp,-1.5)
+  if (tmp > paramskk(i,j,k).c1) return paramskk(i,j,k).beta * factor;
   if (tmp > paramskk(i,j,k).c2)
-    return paramskk(i,j,k).beta * (-0.5/sqrt(tmp*tmp) * //*pow(tmp,-1.5) *
-           (1.0 - 0.5*(1.0 +  1.0/(2.0*paramskk(i,j,k).powern)) *
+    return paramskk(i,j,k).beta * (factor *
+           // error in negligible 2nd term fixed 2/21/2022
+           // (1.0 - 0.5*(1.0 +  1.0/(2.0*paramskk(i,j,k).powern)) *
+           (1.0 - (1.0 +  1.0/(2.0*paramskk(i,j,k).powern)) *
            pow(tmp,-paramskk(i,j,k).powern)));
   if (tmp < paramskk(i,j,k).c4) return 0.0;
   if (tmp < paramskk(i,j,k).c3)
@@ -1127,7 +1130,6 @@ void PairTersoffKokkos<DeviceType>::ters_dthbk(
   vec3_scaleadd(fc*dgijk*ex_delr,dcosfk,fk,fk);
   vec3_scaleadd(-fc*gijk*dex_delr,rik_hat,fk,fk);
   vec3_scale(prefactor,fk,fk);
-
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1216,12 +1218,12 @@ void PairTersoffKokkos<DeviceType>::v_tally3(EV_FLOAT &ev, const int &i, const i
 
   F_FLOAT v[6];
 
-  v[0] = THIRD * (drij[0]*fj[0] + drik[0]*fk[0]);
-  v[1] = THIRD * (drij[1]*fj[1] + drik[1]*fk[1]);
-  v[2] = THIRD * (drij[2]*fj[2] + drik[2]*fk[2]);
-  v[3] = THIRD * (drij[0]*fj[1] + drik[0]*fk[1]);
-  v[4] = THIRD * (drij[0]*fj[2] + drik[0]*fk[2]);
-  v[5] = THIRD * (drij[1]*fj[2] + drik[1]*fk[2]);
+  v[0] = (drij[0]*fj[0] + drik[0]*fk[0]);
+  v[1] = (drij[1]*fj[1] + drik[1]*fk[1]);
+  v[2] = (drij[2]*fj[2] + drik[2]*fk[2]);
+  v[3] = (drij[0]*fj[1] + drik[0]*fk[1]);
+  v[4] = (drij[0]*fj[2] + drik[0]*fk[2]);
+  v[5] = (drij[1]*fj[2] + drik[1]*fk[2]);
 
   if (vflag_global) {
     ev.v[0] += v[0];
@@ -1233,6 +1235,13 @@ void PairTersoffKokkos<DeviceType>::v_tally3(EV_FLOAT &ev, const int &i, const i
   }
 
   if (vflag_atom) {
+    v[0] *= THIRD;
+    v[1] *= THIRD;
+    v[2] *= THIRD;
+    v[3] *= THIRD;
+    v[4] *= THIRD;
+    v[5] *= THIRD;
+
     a_vatom(i,0) += v[0]; a_vatom(i,1) += v[1]; a_vatom(i,2) += v[2];
     a_vatom(i,3) += v[3]; a_vatom(i,4) += v[4]; a_vatom(i,5) += v[5];
     if (NEIGHFLAG != FULL) {
@@ -1242,7 +1251,6 @@ void PairTersoffKokkos<DeviceType>::v_tally3(EV_FLOAT &ev, const int &i, const i
       a_vatom(k,3) += v[3]; a_vatom(k,4) += v[4]; a_vatom(k,5) += v[5];
     }
   }
-
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp b/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp
index f2e6752f07..c986bc652a 100644
--- a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp
+++ b/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp
@@ -31,6 +31,7 @@
 #include "memory_kokkos.h"
 #include "error.h"
 #include "atom_masks.h"
+#include "suffix.h"
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
@@ -44,6 +45,7 @@ template<class DeviceType>
 PairTersoffZBLKokkos<DeviceType>::PairTersoffZBLKokkos(LAMMPS *lmp) : PairTersoffZBL(lmp)
 {
   respa_enable = 0;
+  suffix_flag |= Suffix::KOKKOS;
 
   kokkosable = 1;
   atomKK = (AtomKokkos *) atom;
@@ -185,7 +187,7 @@ void PairTersoffZBLKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
     memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
     d_eatom = k_eatom.view<DeviceType>();
   }
-  if (vflag_atom) {
+  if (vflag_either) {
     memoryKK->destroy_kokkos(k_vatom,vatom);
     memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom");
     d_vatom = k_vatom.view<DeviceType>();
@@ -285,7 +287,7 @@ void PairTersoffZBLKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
     k_eatom.template sync<LMPHostType>();
   }
 
-  if (vflag_atom) {
+  if (vflag_either) {
     if (need_dup)
       Kokkos::Experimental::contribute(d_vatom, dup_vatom);
     k_vatom.template modify<DeviceType>();
@@ -524,7 +526,7 @@ void PairTersoffZBLKokkos<DeviceType>::operator()(TagPairTersoffZBLComputeHalf<N
       a_f(k,1) += fk[1];
       a_f(k,2) += fk[2];
 
-      if (vflag_atom) {
+      if (vflag_either) {
         F_FLOAT delrij[3], delrik[3];
         delrij[0] = -delx1; delrij[1] = -dely1; delrij[2] = -delz1;
         delrik[0] = -delx2; delrik[1] = -dely2; delrik[2] = -delz2;
@@ -713,7 +715,7 @@ void PairTersoffZBLKokkos<DeviceType>::operator()(TagPairTersoffZBLComputeFullA<
       f_y += fi[1];
       f_z += fi[2];
 
-      if (vflag_atom) {
+      if (vflag_either) {
         F_FLOAT delrij[3], delrik[3];
         delrij[0] = -delx1; delrij[1] = -dely1; delrij[2] = -delz1;
         delrik[0] = -delx2; delrik[1] = -dely2; delrik[2] = -delz2;
@@ -838,7 +840,7 @@ void PairTersoffZBLKokkos<DeviceType>::operator()(TagPairTersoffZBLComputeFullB<
       f_y += fj[1];
       f_z += fj[2];
 
-      if (vflag_atom) {
+      if (vflag_either) {
         F_FLOAT delrji[3], delrjk[3];
         delrji[0] = -delx1; delrji[1] = -dely1; delrji[2] = -delz1;
         delrjk[0] = -delx2; delrjk[1] = -dely2; delrjk[2] = -delz2;
@@ -1003,7 +1005,9 @@ double PairTersoffZBLKokkos<DeviceType>::ters_dbij(const int &i, const int &j,
   if (tmp > paramskk(i,j,k).c1) return paramskk(i,j,k).beta * -0.5*pow(tmp,-1.5);
   if (tmp > paramskk(i,j,k).c2)
     return paramskk(i,j,k).beta * (-0.5*pow(tmp,-1.5) *
-           (1.0 - 0.5*(1.0 +  1.0/(2.0*paramskk(i,j,k).powern)) *
+           // error in negligible 2nd term fixed 2/21/2022
+           //(1.0 - 0.5*(1.0 + 1.0/(2.0*paramskk(i,j,k).powern)) *
+           (1.0 - (1.0 + 1.0/(2.0*paramskk(i,j,k).powern)) *
            pow(tmp,-paramskk(i,j,k).powern)));
   if (tmp < paramskk(i,j,k).c4) return 0.0;
   if (tmp < paramskk(i,j,k).c3)
@@ -1313,12 +1317,12 @@ void PairTersoffZBLKokkos<DeviceType>::v_tally3(EV_FLOAT &ev, const int &i, cons
 
   F_FLOAT v[6];
 
-  v[0] = THIRD * (drij[0]*fj[0] + drik[0]*fk[0]);
-  v[1] = THIRD * (drij[1]*fj[1] + drik[1]*fk[1]);
-  v[2] = THIRD * (drij[2]*fj[2] + drik[2]*fk[2]);
-  v[3] = THIRD * (drij[0]*fj[1] + drik[0]*fk[1]);
-  v[4] = THIRD * (drij[0]*fj[2] + drik[0]*fk[2]);
-  v[5] = THIRD * (drij[1]*fj[2] + drik[1]*fk[2]);
+  v[0] = (drij[0]*fj[0] + drik[0]*fk[0]);
+  v[1] = (drij[1]*fj[1] + drik[1]*fk[1]);
+  v[2] = (drij[2]*fj[2] + drik[2]*fk[2]);
+  v[3] = (drij[0]*fj[1] + drik[0]*fk[1]);
+  v[4] = (drij[0]*fj[2] + drik[0]*fk[2]);
+  v[5] = (drij[1]*fj[2] + drik[1]*fk[2]);
 
   if (vflag_global) {
     ev.v[0] += v[0];
@@ -1330,6 +1334,13 @@ void PairTersoffZBLKokkos<DeviceType>::v_tally3(EV_FLOAT &ev, const int &i, cons
   }
 
   if (vflag_atom) {
+    v[0] *= THIRD;
+    v[1] *= THIRD;
+    v[2] *= THIRD;
+    v[3] *= THIRD;
+    v[4] *= THIRD;
+    v[5] *= THIRD;
+
     a_vatom(i,0) += v[0]; a_vatom(i,1) += v[1]; a_vatom(i,2) += v[2];
     a_vatom(i,3) += v[3]; a_vatom(i,4) += v[4]; a_vatom(i,5) += v[5];
     if (NEIGHFLAG != FULL) {

From ac5acb9abfaacc217826fff7b76ad07a103a3b62 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 24 Mar 2022 07:31:02 -0400
Subject: [PATCH 095/488] update threebody example

---
 examples/threebody/SiC.tersoff.zbl            |   1 +
 examples/threebody/in.threebody               |  60 ++--
 ...body.g++.1 => log.29Sep21.threebody.g++.1} | 216 +++++++++----
 ...body.g++.4 => log.29Sep21.threebody.g++.4} | 306 ++++++++++++------
 4 files changed, 398 insertions(+), 185 deletions(-)
 create mode 120000 examples/threebody/SiC.tersoff.zbl
 rename examples/threebody/{log.08Feb21.threebody.g++.1 => log.29Sep21.threebody.g++.1} (62%)
 rename examples/threebody/{log.08Feb21.threebody.g++.4 => log.29Sep21.threebody.g++.4} (52%)

diff --git a/examples/threebody/SiC.tersoff.zbl b/examples/threebody/SiC.tersoff.zbl
new file mode 120000
index 0000000000..300116f5a6
--- /dev/null
+++ b/examples/threebody/SiC.tersoff.zbl
@@ -0,0 +1 @@
+../../potentials/SiC.tersoff.zbl
\ No newline at end of file
diff --git a/examples/threebody/in.threebody b/examples/threebody/in.threebody
index 3d11219a47..e190dac8b5 100644
--- a/examples/threebody/in.threebody
+++ b/examples/threebody/in.threebody
@@ -7,7 +7,7 @@ units           metal
 atom_style      atomic
 atom_modify     map array
 boundary        p p p
-atom_modify	sort 0 0.0
+atom_modify     sort 0 0.0
 
 # temperature
 
@@ -35,23 +35,23 @@ region          myreg block     0 4 &
 
 create_box      8 myreg
 create_atoms    1 region myreg &
-		basis 1 1  &
-		basis 2 2  &
-		basis 3 3  &
-		basis 4 4  &
-		basis 5 5  &
-		basis 6 6  &
-		basis 7 7  &
-		basis 8 8
+                basis 1 1  &
+                basis 2 2  &
+                basis 3 3  &
+                basis 4 4  &
+                basis 5 5  &
+                basis 6 6  &
+                basis 7 7  &
+                basis 8 8
 
 mass            *       28.06
 
-velocity 	all create $t 5287287 loop geom
+velocity        all create $t 5287287 loop geom
 
 # Equilibrate using Stillinger-Weber model for silicon
 
 pair_style      sw
-pair_coeff 	* * Si.sw Si Si Si Si Si Si Si Si
+pair_coeff      * * Si.sw Si Si Si Si Si Si Si Si
 
 thermo_style    custom step temp epair etotal econserve press
 thermo          10
@@ -61,15 +61,15 @@ neighbor        1.0 bin
 neigh_modify    every 1 delay 10 check yes
 run             100
 
-write_restart	restart.equil
+write_restart   restart.equil
 
 # Test Stillinger-Weber model for Cd/Te/Zn/Se/Hg/S
 
 clear
-read_restart	restart.equil
+read_restart    restart.equil
 
 pair_style      sw
-pair_coeff 	* * CdTeZnSeHgS0.sw Cd Zn Hg Cd Te S Se Te
+pair_coeff      * * CdTeZnSeHgS0.sw Cd Zn Hg Cd Te S Se Te
 
 thermo_style    custom step temp epair etotal econserve press
 thermo          10
@@ -82,10 +82,10 @@ run             100
 # Test Vashishta model for In/P
 
 clear
-read_restart	restart.equil
+read_restart    restart.equil
 
 pair_style      vashishta
-pair_coeff 	* * InP.vashishta In In In In P P P P
+pair_coeff      * * InP.vashishta In In In In P P P P
 
 thermo_style    custom step temp epair etotal econserve press
 thermo          10
@@ -98,13 +98,13 @@ run             100
 # Test Tersoff model for B/N/C 
 
 clear
-read_restart	restart.equil
+read_restart    restart.equil
 
-variable	fac equal 0.6
-change_box 	all x scale ${fac} y scale ${fac} z scale ${fac} remap
+variable        fac equal 0.6
+change_box      all x scale ${fac} y scale ${fac} z scale ${fac} remap
 
 pair_style      tersoff
-pair_coeff 	* * BNC.tersoff N N N C B B C B
+pair_coeff      * * BNC.tersoff N N N C B B C B
 
 thermo_style    custom step temp epair etotal econserve press
 thermo          10
@@ -114,3 +114,23 @@ neighbor        1.0 bin
 neigh_modify    every 1 delay 10 check yes
 run             100
 
+# Test Tersoff/ZBL model for SiC
+
+clear
+read_restart    restart.equil
+
+variable        fac equal 0.6
+change_box      all x scale ${fac} y scale ${fac} z scale ${fac} remap
+
+pair_style      tersoff/zbl
+pair_coeff      * * SiC.tersoff.zbl C C C C Si Si Si Si
+
+thermo_style    custom step temp epair etotal econserve press
+thermo          10
+fix             1 all nvt temp $t $t 0.1
+timestep        1.0e-3
+neighbor        1.0 bin
+neigh_modify    every 1 delay 10 check yes
+run             100
+
+shell rm restart.equil
diff --git a/examples/threebody/log.08Feb21.threebody.g++.1 b/examples/threebody/log.29Sep21.threebody.g++.1
similarity index 62%
rename from examples/threebody/log.08Feb21.threebody.g++.1
rename to examples/threebody/log.29Sep21.threebody.g++.1
index 51b6dfea05..5bdafb78d1 100644
--- a/examples/threebody/log.08Feb21.threebody.g++.1
+++ b/examples/threebody/log.29Sep21.threebody.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (24 Dec 2020)
+LAMMPS (29 Sep 2021 - Update 3)
   using 1 OpenMP thread(s) per MPI task
 # Simple regression tests for threebody potentials
 
@@ -9,7 +9,7 @@ units           metal
 atom_style      atomic
 atom_modify     map array
 boundary        p p p
-atom_modify	sort 0 0.0
+atom_modify     sort 0 0.0
 
 # temperature
 
@@ -27,19 +27,20 @@ region          myreg block     0 4                                 0 4
 create_box      8 myreg
 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000)
   1 by 1 by 1 MPI processor grid
-create_atoms    1 region myreg 		basis 1 1  		basis 2 2  		basis 3 3  		basis 4 4  		basis 5 5  		basis 6 6  		basis 7 7  		basis 8 8
+create_atoms    1 region myreg                 basis 1 1                  basis 2 2                  basis 3 3                  basis 4 4                  basis 5 5                  basis 6 6                  basis 7 7                  basis 8 8
 Created 512 atoms
-  create_atoms CPU = 0.001 seconds
+  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000)
+  create_atoms CPU = 0.000 seconds
 
 mass            *       28.06
 
-velocity 	all create $t 5287287 loop geom
-velocity 	all create 1800 5287287 loop geom
+velocity        all create $t 5287287 loop geom
+velocity        all create 1800 5287287 loop geom
 
 # Equilibrate using Stillinger-Weber model for silicon
 
 pair_style      sw
-pair_coeff 	* * Si.sw Si Si Si Si Si Si Si Si
+pair_coeff      * * Si.sw Si Si Si Si Si Si Si Si
 Reading sw potential file Si.sw with DATE: 2007-06-11
 
 thermo_style    custom step temp epair etotal econserve press
@@ -76,20 +77,20 @@ Step Temp E_pair TotEng Econserve Press
       80    800.80221   -2146.1371   -2093.2426    -2101.313     11995.66 
       90    1293.9689   -2176.9021   -2091.4329   -2101.3848     11692.45 
      100    1112.9699   -2162.7259   -2089.2121   -2101.3478    12263.758 
-Loop time of 0.157871 on 1 procs for 100 steps with 512 atoms
+Loop time of 0.093281 on 1 procs for 100 steps with 512 atoms
 
-Performance: 54.728 ns/day, 0.439 hours/ns, 633.430 timesteps/s
+Performance: 92.623 ns/day, 0.259 hours/ns, 1072.029 timesteps/s
 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.14704    | 0.14704    | 0.14704    |   0.0 | 93.14
-Neigh   | 0.00247    | 0.00247    | 0.00247    |   0.0 |  1.56
-Comm    | 0.0024729  | 0.0024729  | 0.0024729  |   0.0 |  1.57
-Output  | 0.0002656  | 0.0002656  | 0.0002656  |   0.0 |  0.17
-Modify  | 0.0050237  | 0.0050237  | 0.0050237  |   0.0 |  3.18
-Other   |            | 0.0006011  |            |       |  0.38
+Pair    | 0.090256   | 0.090256   | 0.090256   |   0.0 | 96.76
+Neigh   | 0.0015078  | 0.0015078  | 0.0015078  |   0.0 |  1.62
+Comm    | 0.00045896 | 0.00045896 | 0.00045896 |   0.0 |  0.49
+Output  | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 |   0.0 |  0.09
+Modify  | 0.00072384 | 0.00072384 | 0.00072384 |   0.0 |  0.78
+Other   |            | 0.0002506  |            |       |  0.27
 
 Nlocal:        512.000 ave         512 max         512 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -105,25 +106,25 @@ Ave neighs/atom = 27.320312
 Neighbor list builds = 2
 Dangerous builds = 0
 
-write_restart	restart.equil
+write_restart   restart.equil
 System init for write_restart ...
 
 # Test Stillinger-Weber model for Cd/Te/Zn/Se/Hg/S
 
 clear
   using 1 OpenMP thread(s) per MPI task
-read_restart	restart.equil
+read_restart    restart.equil
 Reading restart file ...
-  restart file = 24 Dec 2020, LAMMPS = 24 Dec 2020
+  restart file = 29 Sep 2021, LAMMPS = 29 Sep 2021
   restoring atom style atomic from restart
   orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000)
   1 by 1 by 1 MPI processor grid
   pair style sw stores no restart info
   512 atoms
-  read_restart CPU = 0.001 seconds
+  read_restart CPU = 0.000 seconds
 
 pair_style      sw
-pair_coeff 	* * CdTeZnSeHgS0.sw Cd Zn Hg Cd Te S Se Te
+pair_coeff      * * CdTeZnSeHgS0.sw Cd Zn Hg Cd Te S Se Te
 Reading sw potential file CdTeZnSeHgS0.sw with DATE: 2013-08-09
 
 thermo_style    custom step temp epair etotal econserve press
@@ -163,20 +164,20 @@ Step Temp E_pair TotEng Econserve Press
      180    1856.1197   -657.14338   -534.54309   -564.48754    488372.27 
      190    1346.1107   -621.42431    -532.5111   -564.38065    511750.04 
      200    1919.5266   -657.26587   -530.47743   -564.47797    488684.56 
-Loop time of 0.455825 on 1 procs for 100 steps with 512 atoms
+Loop time of 0.245572 on 1 procs for 100 steps with 512 atoms
 
-Performance: 18.955 ns/day, 1.266 hours/ns, 219.382 timesteps/s
-99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 35.183 ns/day, 0.682 hours/ns, 407.212 timesteps/s
+99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.44091    | 0.44091    | 0.44091    |   0.0 | 96.73
-Neigh   | 0.0054555  | 0.0054555  | 0.0054555  |   0.0 |  1.20
-Comm    | 0.0035784  | 0.0035784  | 0.0035784  |   0.0 |  0.79
-Output  | 0.00024486 | 0.00024486 | 0.00024486 |   0.0 |  0.05
-Modify  | 0.0050471  | 0.0050471  | 0.0050471  |   0.0 |  1.11
-Other   |            | 0.000592   |            |       |  0.13
+Pair    | 0.24139    | 0.24139    | 0.24139    |   0.0 | 98.30
+Neigh   | 0.0027068  | 0.0027068  | 0.0027068  |   0.0 |  1.10
+Comm    | 0.00051188 | 0.00051188 | 0.00051188 |   0.0 |  0.21
+Output  | 0.00010395 | 0.00010395 | 0.00010395 |   0.0 |  0.04
+Modify  | 0.00059605 | 0.00059605 | 0.00059605 |   0.0 |  0.24
+Other   |            | 0.0002608  |            |       |  0.11
 
 Nlocal:        512.000 ave         512 max         512 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -196,18 +197,18 @@ Dangerous builds = 0
 
 clear
   using 1 OpenMP thread(s) per MPI task
-read_restart	restart.equil
+read_restart    restart.equil
 Reading restart file ...
-  restart file = 24 Dec 2020, LAMMPS = 24 Dec 2020
+  restart file = 29 Sep 2021, LAMMPS = 29 Sep 2021
   restoring atom style atomic from restart
   orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000)
   1 by 1 by 1 MPI processor grid
   pair style sw stores no restart info
   512 atoms
-  read_restart CPU = 0.001 seconds
+  read_restart CPU = 0.000 seconds
 
 pair_style      vashishta
-pair_coeff 	* * InP.vashishta In In In In P P P P
+pair_coeff      * * InP.vashishta In In In In P P P P
 Reading vashishta potential file InP.vashishta with DATE: 2015-10-14
 
 thermo_style    custom step temp epair etotal econserve press
@@ -247,20 +248,20 @@ Step Temp E_pair TotEng Econserve Press
      180    1302.9041   -1491.7765   -1405.7172   -1435.8971    249514.04 
      190    1332.3326   -1491.5271    -1403.524   -1435.9213    227537.99 
      200    1352.1813   -1490.4513   -1401.1371   -1435.9049    207626.42 
-Loop time of 0.217808 on 1 procs for 100 steps with 512 atoms
+Loop time of 0.111899 on 1 procs for 100 steps with 512 atoms
 
-Performance: 39.668 ns/day, 0.605 hours/ns, 459.121 timesteps/s
-98.2% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 77.212 ns/day, 0.311 hours/ns, 893.662 timesteps/s
+99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.19635    | 0.19635    | 0.19635    |   0.0 | 90.15
-Neigh   | 0.01054    | 0.01054    | 0.01054    |   0.0 |  4.84
-Comm    | 0.0051923  | 0.0051923  | 0.0051923  |   0.0 |  2.38
-Output  | 0.00027919 | 0.00027919 | 0.00027919 |   0.0 |  0.13
-Modify  | 0.0048637  | 0.0048637  | 0.0048637  |   0.0 |  2.23
-Other   |            | 0.0005858  |            |       |  0.27
+Pair    | 0.10539    | 0.10539    | 0.10539    |   0.0 | 94.18
+Neigh   | 0.0049229  | 0.0049229  | 0.0049229  |   0.0 |  4.40
+Comm    | 0.00068307 | 0.00068307 | 0.00068307 |   0.0 |  0.61
+Output  | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 |   0.0 |  0.06
+Modify  | 0.00058532 | 0.00058532 | 0.00058532 |   0.0 |  0.52
+Other   |            | 0.0002604  |            |       |  0.23
 
 Nlocal:        512.000 ave         512 max         512 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -280,28 +281,28 @@ Dangerous builds = 0
 
 clear
   using 1 OpenMP thread(s) per MPI task
-read_restart	restart.equil
+read_restart    restart.equil
 Reading restart file ...
-  restart file = 24 Dec 2020, LAMMPS = 24 Dec 2020
+  restart file = 29 Sep 2021, LAMMPS = 29 Sep 2021
   restoring atom style atomic from restart
   orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000)
   1 by 1 by 1 MPI processor grid
   pair style sw stores no restart info
   512 atoms
-  read_restart CPU = 0.001 seconds
+  read_restart CPU = 0.000 seconds
 
-variable	fac equal 0.6
-change_box 	all x scale ${fac} y scale ${fac} z scale ${fac} remap
-change_box 	all x scale 0.6 y scale ${fac} z scale ${fac} remap
-change_box 	all x scale 0.6 y scale 0.6 z scale ${fac} remap
-change_box 	all x scale 0.6 y scale 0.6 z scale 0.6 remap
+variable        fac equal 0.6
+change_box      all x scale ${fac} y scale ${fac} z scale ${fac} remap
+change_box      all x scale 0.6 y scale ${fac} z scale ${fac} remap
+change_box      all x scale 0.6 y scale 0.6 z scale ${fac} remap
+change_box      all x scale 0.6 y scale 0.6 z scale 0.6 remap
 Changing box ...
   orthogonal box = (4.3448000 0.0000000 0.0000000) to (17.379200 21.724000 21.724000)
   orthogonal box = (4.3448000 4.3448000 0.0000000) to (17.379200 17.379200 21.724000)
   orthogonal box = (4.3448000 4.3448000 4.3448000) to (17.379200 17.379200 17.379200)
 
 pair_style      tersoff
-pair_coeff 	* * BNC.tersoff N N N C B B C B
+pair_coeff      * * BNC.tersoff N N N C B B C B
 Reading tersoff potential file BNC.tersoff with DATE: 2013-03-21
 
 thermo_style    custom step temp epair etotal econserve press
@@ -341,20 +342,20 @@ Step Temp E_pair TotEng Econserve Press
      180    1337.4358   -3254.9844   -3166.6442   -3196.8222    1880420.9 
      190    1441.8052   -3259.0364   -3163.8023   -3196.3556    1904512.1 
      200    1569.0317   -3265.0089   -3161.3714   -3196.3328    1899462.7 
-Loop time of 0.487425 on 1 procs for 100 steps with 512 atoms
+Loop time of 0.097734 on 1 procs for 100 steps with 512 atoms
 
-Performance: 17.726 ns/day, 1.354 hours/ns, 205.160 timesteps/s
-99.1% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 88.403 ns/day, 0.271 hours/ns, 1023.186 timesteps/s
+99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.47762    | 0.47762    | 0.47762    |   0.0 | 97.99
-Neigh   | 0.0014286  | 0.0014286  | 0.0014286  |   0.0 |  0.29
-Comm    | 0.0024068  | 0.0024068  | 0.0024068  |   0.0 |  0.49
-Output  | 0.00028992 | 0.00028992 | 0.00028992 |   0.0 |  0.06
-Modify  | 0.0050635  | 0.0050635  | 0.0050635  |   0.0 |  1.04
-Other   |            | 0.0006182  |            |       |  0.13
+Pair    | 0.095481   | 0.095481   | 0.095481   |   0.0 | 97.69
+Neigh   | 0.000772   | 0.000772   | 0.000772   |   0.0 |  0.79
+Comm    | 0.00046158 | 0.00046158 | 0.00046158 |   0.0 |  0.47
+Output  | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 |   0.0 |  0.07
+Modify  | 0.00068784 | 0.00068784 | 0.00068784 |   0.0 |  0.70
+Other   |            | 0.0002635  |            |       |  0.27
 
 Nlocal:        512.000 ave         512 max         512 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -370,4 +371,99 @@ Ave neighs/atom = 28.523438
 Neighbor list builds = 1
 Dangerous builds = 0
 
+# Test Tersoff/ZBL model for SiC
+
+clear
+  using 1 OpenMP thread(s) per MPI task
+read_restart    restart.equil
+Reading restart file ...
+  restart file = 29 Sep 2021, LAMMPS = 29 Sep 2021
+  restoring atom style atomic from restart
+  orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000)
+  1 by 1 by 1 MPI processor grid
+  pair style sw stores no restart info
+  512 atoms
+  read_restart CPU = 0.000 seconds
+
+variable        fac equal 0.6
+change_box      all x scale ${fac} y scale ${fac} z scale ${fac} remap
+change_box      all x scale 0.6 y scale ${fac} z scale ${fac} remap
+change_box      all x scale 0.6 y scale 0.6 z scale ${fac} remap
+change_box      all x scale 0.6 y scale 0.6 z scale 0.6 remap
+Changing box ...
+  orthogonal box = (4.3448000 0.0000000 0.0000000) to (17.379200 21.724000 21.724000)
+  orthogonal box = (4.3448000 4.3448000 0.0000000) to (17.379200 17.379200 21.724000)
+  orthogonal box = (4.3448000 4.3448000 4.3448000) to (17.379200 17.379200 17.379200)
+
+pair_style      tersoff/zbl
+pair_coeff      * * SiC.tersoff.zbl C C C C Si Si Si Si
+Reading tersoff/zbl potential file SiC.tersoff.zbl with DATE: 2009-04-15
+
+thermo_style    custom step temp epair etotal econserve press
+thermo          10
+fix             1 all nvt temp $t $t 0.1
+fix             1 all nvt temp 1800 $t 0.1
+fix             1 all nvt temp 1800 1800 0.1
+Resetting global fix info from restart file:
+  fix style: nvt, fix ID: 1
+timestep        1.0e-3
+neighbor        1.0 bin
+neigh_modify    every 1 delay 10 check yes
+run             100
+All restart file global fix info was re-assigned
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 4
+  ghost atom cutoff = 4
+  binsize = 2, bins = 7 7 7
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair tersoff/zbl, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.002 | 3.002 | 3.002 Mbytes
+Step Temp E_pair TotEng Econserve Press 
+     100    1112.9699    7067.9634    7141.4772    7129.3415     17683957 
+     110     1676.669    7033.1458     7143.893    7128.6921     17837566 
+     120    2450.2667    6982.2491     7144.094    7126.9524     18220027 
+     130    2726.9659    6964.1219    7144.2432    7126.7678     18230324 
+     140     2729.421    6962.7393    7143.0228    7127.2074     18176317 
+     150    2738.5449    6959.1761    7140.0623    7127.6671     18068370 
+     160    2687.2419    6958.1183    7135.6158    7127.8492     18156214 
+     170    2697.7325    6952.1482    7130.3387    7127.7898     17978251 
+     180    2577.9885    6954.5611    7124.8422    7127.5615     18068920 
+     190    2502.6928    6954.4558    7119.7635      7127.67     18049652 
+     200    2517.4866     6947.962    7114.2469    7127.1972     18209451 
+Loop time of 0.783169 on 1 procs for 100 steps with 512 atoms
+
+Performance: 11.032 ns/day, 2.175 hours/ns, 127.686 timesteps/s
+99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.78056    | 0.78056    | 0.78056    |   0.0 | 99.67
+Neigh   | 0.0011299  | 0.0011299  | 0.0011299  |   0.0 |  0.14
+Comm    | 0.00051332 | 0.00051332 | 0.00051332 |   0.0 |  0.07
+Output  | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 |   0.0 |  0.01
+Modify  | 0.00060058 | 0.00060058 | 0.00060058 |   0.0 |  0.08
+Other   |            | 0.0002706  |            |       |  0.03
+
+Nlocal:        512.000 ave         512 max         512 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:        1542.00 ave        1542 max        1542 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:         0.00000 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:      30142.0 ave       30142 max       30142 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 30142
+Ave neighs/atom = 58.871094
+Neighbor list builds = 1
+Dangerous builds = 0
+
+shell rm restart.equil
 Total wall time: 0:00:01
diff --git a/examples/threebody/log.08Feb21.threebody.g++.4 b/examples/threebody/log.29Sep21.threebody.g++.4
similarity index 52%
rename from examples/threebody/log.08Feb21.threebody.g++.4
rename to examples/threebody/log.29Sep21.threebody.g++.4
index f747be509d..da745502eb 100644
--- a/examples/threebody/log.08Feb21.threebody.g++.4
+++ b/examples/threebody/log.29Sep21.threebody.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (24 Dec 2020)
+LAMMPS (29 Sep 2021 - Update 3)
   using 1 OpenMP thread(s) per MPI task
 # Simple regression tests for threebody potentials
 
@@ -9,7 +9,7 @@ units           metal
 atom_style      atomic
 atom_modify     map array
 boundary        p p p
-atom_modify	sort 0 0.0
+atom_modify     sort 0 0.0
 
 # temperature
 
@@ -26,20 +26,21 @@ region          myreg block     0 4                                 0 4
 
 create_box      8 myreg
 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000)
-  1 by 2 by 2 MPI processor grid
-create_atoms    1 region myreg 		basis 1 1  		basis 2 2  		basis 3 3  		basis 4 4  		basis 5 5  		basis 6 6  		basis 7 7  		basis 8 8
+  1 by 1 by 1 MPI processor grid
+create_atoms    1 region myreg                 basis 1 1                  basis 2 2                  basis 3 3                  basis 4 4                  basis 5 5                  basis 6 6                  basis 7 7                  basis 8 8
 Created 512 atoms
-  create_atoms CPU = 0.074 seconds
+  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000)
+  create_atoms CPU = 0.000 seconds
 
 mass            *       28.06
 
-velocity 	all create $t 5287287 loop geom
-velocity 	all create 1800 5287287 loop geom
+velocity        all create $t 5287287 loop geom
+velocity        all create 1800 5287287 loop geom
 
 # Equilibrate using Stillinger-Weber model for silicon
 
 pair_style      sw
-pair_coeff 	* * Si.sw Si Si Si Si Si Si Si Si
+pair_coeff      * * Si.sw Si Si Si Si Si Si Si Si
 Reading sw potential file Si.sw with DATE: 2007-06-11
 
 thermo_style    custom step temp epair etotal econserve press
@@ -63,7 +64,7 @@ Neighbor list info ...
       pair build: full/bin/atomonly
       stencil: full/bin/3d
       bin: standard
-Per MPI rank memory allocation (min/avg/max) = 2.958 | 2.958 | 2.958 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 2.983 | 2.983 | 2.983 Mbytes
 Step Temp E_pair TotEng Econserve Press 
        0         1800   -2220.3392   -2101.4457   -2101.4457    12358.626 
       10    1006.0192   -2167.7053   -2101.2558   -2101.3286    13892.426 
@@ -76,54 +77,54 @@ Step Temp E_pair TotEng Econserve Press
       80    800.80221   -2146.1371   -2093.2426    -2101.313     11995.66 
       90    1293.9689   -2176.9021   -2091.4329   -2101.3848     11692.45 
      100    1112.9699   -2162.7259   -2089.2121   -2101.3478    12263.758 
-Loop time of 0.0998364 on 4 procs for 100 steps with 512 atoms
+Loop time of 0.089642 on 1 procs for 100 steps with 512 atoms
 
-Performance: 86.542 ns/day, 0.277 hours/ns, 1001.639 timesteps/s
-81.4% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 96.383 ns/day, 0.249 hours/ns, 1115.548 timesteps/s
+99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.037337   | 0.049389   | 0.069239   |   5.9 | 49.47
-Neigh   | 0.00067854 | 0.00068814 | 0.00070286 |   0.0 |  0.69
-Comm    | 0.025239   | 0.04504    | 0.056869   |   6.1 | 45.11
-Output  | 0.00015712 | 0.00082219 | 0.0028148  |   0.0 |  0.82
-Modify  | 0.0014369  | 0.0015754  | 0.0016632  |   0.2 |  1.58
-Other   |            | 0.002321   |            |       |  2.33
+Pair    | 0.086619   | 0.086619   | 0.086619   |   0.0 | 96.63
+Neigh   | 0.0015211  | 0.0015211  | 0.0015211  |   0.0 |  1.70
+Comm    | 0.000458   | 0.000458   | 0.000458   |   0.0 |  0.51
+Output  | 7.987e-05  | 7.987e-05  | 7.987e-05  |   0.0 |  0.09
+Modify  | 0.00073361 | 0.00073361 | 0.00073361 |   0.0 |  0.82
+Other   |            | 0.0002301  |            |       |  0.26
 
-Nlocal:        128.000 ave         132 max         125 min
-Histogram: 1 1 0 0 0 1 0 0 0 1
-Nghost:        525.000 ave         528 max         521 min
-Histogram: 1 0 0 0 1 0 0 0 1 1
+Nlocal:        512.000 ave         512 max         512 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:        1017.00 ave        1017 max        1017 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
 Neighs:         0.00000 ave           0 max           0 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:      3497.00 ave        3619 max        3397 min
-Histogram: 1 1 0 0 0 0 1 0 0 1
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:      13988.0 ave       13988 max       13988 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
 
 Total # of neighbors = 13988
 Ave neighs/atom = 27.320312
 Neighbor list builds = 2
 Dangerous builds = 0
 
-write_restart	restart.equil
+write_restart   restart.equil
 System init for write_restart ...
 
 # Test Stillinger-Weber model for Cd/Te/Zn/Se/Hg/S
 
 clear
   using 1 OpenMP thread(s) per MPI task
-read_restart	restart.equil
+read_restart    restart.equil
 Reading restart file ...
-  restart file = 24 Dec 2020, LAMMPS = 24 Dec 2020
+  restart file = 29 Sep 2021, LAMMPS = 29 Sep 2021
   restoring atom style atomic from restart
   orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000)
-  1 by 2 by 2 MPI processor grid
+  1 by 1 by 1 MPI processor grid
   pair style sw stores no restart info
   512 atoms
-  read_restart CPU = 0.001 seconds
+  read_restart CPU = 0.000 seconds
 
 pair_style      sw
-pair_coeff 	* * CdTeZnSeHgS0.sw Cd Zn Hg Cd Te S Se Te
+pair_coeff      * * CdTeZnSeHgS0.sw Cd Zn Hg Cd Te S Se Te
 Reading sw potential file CdTeZnSeHgS0.sw with DATE: 2013-08-09
 
 thermo_style    custom step temp epair etotal econserve press
@@ -150,42 +151,42 @@ Neighbor list info ...
       pair build: full/bin/atomonly
       stencil: full/bin/3d
       bin: standard
-Per MPI rank memory allocation (min/avg/max) = 2.967 | 2.967 | 2.968 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 3.001 | 3.001 | 3.001 Mbytes
 Step Temp E_pair TotEng Econserve Press 
-     100    1112.9699   -625.76163   -552.24782   -564.38354    462129.66 
+     100    1112.9699   -625.76163   -552.24781   -564.38354    462129.66 
      110    1502.8461   -649.55768   -550.29179   -564.45814    463413.45 
-     120    1926.4523   -674.71265   -547.46675   -564.53613    486338.88 
-     130    1152.6663   -621.47265   -545.33681   -564.37203    514892.19 
+     120    1926.4523   -674.71265   -547.46675   -564.53612    486338.88 
+     130    1152.6663   -621.47264   -545.33681   -564.37203     514892.2 
      140     1762.244   -659.86941   -543.46979    -564.4985    488159.88 
-     150    1767.8665   -657.67179   -540.90079   -564.48386    466721.31 
-     160    1075.2874    -610.1281   -539.10328   -564.36709     470151.9 
-     170    1697.9313    -649.3684   -537.21676   -564.47208     467953.7 
-     180    1856.1197   -657.14338   -534.54309   -564.48754    488372.26 
-     190    1346.1107   -621.42432    -532.5111   -564.38065    511750.03 
+     150    1767.8665   -657.67178   -540.90078   -564.48386    466721.31 
+     160    1075.2874   -610.12809   -539.10328   -564.36709     470151.9 
+     170    1697.9313    -649.3684   -537.21675   -564.47207    467953.71 
+     180    1856.1197   -657.14338   -534.54309   -564.48754    488372.27 
+     190    1346.1107   -621.42431    -532.5111   -564.38065    511750.04 
      200    1919.5266   -657.26587   -530.47743   -564.47797    488684.56 
-Loop time of 0.286556 on 4 procs for 100 steps with 512 atoms
+Loop time of 0.268183 on 1 procs for 100 steps with 512 atoms
 
-Performance: 30.151 ns/day, 0.796 hours/ns, 348.971 timesteps/s
-81.7% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 32.217 ns/day, 0.745 hours/ns, 372.880 timesteps/s
+99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.11093    | 0.139      | 0.16864    |   5.8 | 48.51
-Neigh   | 0.0014305  | 0.0014756  | 0.0015156  |   0.1 |  0.51
-Comm    | 0.10154    | 0.12374    | 0.16907    |   7.8 | 43.18
-Output  | 0.0001862  | 0.00030428 | 0.0006578  |   0.0 |  0.11
-Modify  | 0.0038164  | 0.019159   | 0.034146   |  10.8 |  6.69
-Other   |            | 0.002872   |            |       |  1.00
+Pair    | 0.26374    | 0.26374    | 0.26374    |   0.0 | 98.34
+Neigh   | 0.0027301  | 0.0027301  | 0.0027301  |   0.0 |  1.02
+Comm    | 0.00063014 | 0.00063014 | 0.00063014 |   0.0 |  0.23
+Output  | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 |   0.0 |  0.03
+Modify  | 0.00072742 | 0.00072742 | 0.00072742 |   0.0 |  0.27
+Other   |            | 0.0002725  |            |       |  0.10
 
-Nlocal:        128.000 ave         135 max         122 min
-Histogram: 1 0 1 0 0 0 1 0 0 1
-Nghost:        759.750 ave         770 max         751 min
-Histogram: 1 0 0 1 1 0 0 0 0 1
+Nlocal:        512.000 ave         512 max         512 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:        1428.00 ave        1428 max        1428 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
 Neighs:         0.00000 ave           0 max           0 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:      4336.00 ave        4563 max        4128 min
-Histogram: 1 0 1 0 0 0 1 0 0 1
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:      17344.0 ave       17344 max       17344 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
 
 Total # of neighbors = 17344
 Ave neighs/atom = 33.875000
@@ -196,18 +197,18 @@ Dangerous builds = 0
 
 clear
   using 1 OpenMP thread(s) per MPI task
-read_restart	restart.equil
+read_restart    restart.equil
 Reading restart file ...
-  restart file = 24 Dec 2020, LAMMPS = 24 Dec 2020
+  restart file = 29 Sep 2021, LAMMPS = 29 Sep 2021
   restoring atom style atomic from restart
   orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000)
-  1 by 2 by 2 MPI processor grid
+  1 by 1 by 1 MPI processor grid
   pair style sw stores no restart info
   512 atoms
-  read_restart CPU = 0.001 seconds
+  read_restart CPU = 0.000 seconds
 
 pair_style      vashishta
-pair_coeff 	* * InP.vashishta In In In In P P P P
+pair_coeff      * * InP.vashishta In In In In P P P P
 Reading vashishta potential file InP.vashishta with DATE: 2015-10-14
 
 thermo_style    custom step temp epair etotal econserve press
@@ -234,7 +235,7 @@ Neighbor list info ...
       pair build: full/bin/atomonly
       stencil: full/bin/3d
       bin: standard
-Per MPI rank memory allocation (min/avg/max) = 2.988 | 2.988 | 2.988 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 3.025 | 3.025 | 3.025 Mbytes
 Step Temp E_pair TotEng Econserve Press 
      100    1112.9699   -1497.2988    -1423.785   -1435.9207    355619.19 
      110     1250.545   -1504.5795   -1421.9785   -1435.9786    345188.52 
@@ -247,29 +248,29 @@ Step Temp E_pair TotEng Econserve Press
      180    1302.9041   -1491.7765   -1405.7172   -1435.8971    249514.04 
      190    1332.3326   -1491.5271    -1403.524   -1435.9213    227537.99 
      200    1352.1813   -1490.4513   -1401.1371   -1435.9049    207626.42 
-Loop time of 0.14468 on 4 procs for 100 steps with 512 atoms
+Loop time of 0.117875 on 1 procs for 100 steps with 512 atoms
 
-Performance: 59.718 ns/day, 0.402 hours/ns, 691.179 timesteps/s
-81.2% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 73.298 ns/day, 0.327 hours/ns, 848.357 timesteps/s
+99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.047903   | 0.058669   | 0.086091   |   6.6 | 40.55
-Neigh   | 0.0027876  | 0.002852   | 0.0028808  |   0.1 |  1.97
-Comm    | 0.034642   | 0.066142   | 0.078599   |   7.1 | 45.72
-Output  | 0.00018477 | 0.0049147  | 0.019101   |  11.7 |  3.40
-Modify  | 0.0015709  | 0.0022651  | 0.0029545  |   1.4 |  1.57
-Other   |            | 0.009837   |            |       |  6.80
+Pair    | 0.11085    | 0.11085    | 0.11085    |   0.0 | 94.04
+Neigh   | 0.005235   | 0.005235   | 0.005235   |   0.0 |  4.44
+Comm    | 0.00077152 | 0.00077152 | 0.00077152 |   0.0 |  0.65
+Output  | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 |   0.0 |  0.07
+Modify  | 0.00065637 | 0.00065637 | 0.00065637 |   0.0 |  0.56
+Other   |            | 0.0002811  |            |       |  0.24
 
-Nlocal:        128.000 ave         131 max         124 min
-Histogram: 1 0 0 0 0 1 0 1 0 1
-Nghost:        1013.25 ave        1025 max        1002 min
-Histogram: 1 1 0 0 0 0 0 0 1 1
+Nlocal:        512.000 ave         512 max         512 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:        1838.00 ave        1838 max        1838 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
 Neighs:         0.00000 ave           0 max           0 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:      9120.50 ave        9356 max        8868 min
-Histogram: 1 0 0 0 1 0 1 0 0 1
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:      36482.0 ave       36482 max       36482 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
 
 Total # of neighbors = 36482
 Ave neighs/atom = 71.253906
@@ -280,28 +281,28 @@ Dangerous builds = 0
 
 clear
   using 1 OpenMP thread(s) per MPI task
-read_restart	restart.equil
+read_restart    restart.equil
 Reading restart file ...
-  restart file = 24 Dec 2020, LAMMPS = 24 Dec 2020
+  restart file = 29 Sep 2021, LAMMPS = 29 Sep 2021
   restoring atom style atomic from restart
   orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000)
-  1 by 2 by 2 MPI processor grid
+  1 by 1 by 1 MPI processor grid
   pair style sw stores no restart info
   512 atoms
-  read_restart CPU = 0.005 seconds
+  read_restart CPU = 0.000 seconds
 
-variable	fac equal 0.6
-change_box 	all x scale ${fac} y scale ${fac} z scale ${fac} remap
-change_box 	all x scale 0.6 y scale ${fac} z scale ${fac} remap
-change_box 	all x scale 0.6 y scale 0.6 z scale ${fac} remap
-change_box 	all x scale 0.6 y scale 0.6 z scale 0.6 remap
+variable        fac equal 0.6
+change_box      all x scale ${fac} y scale ${fac} z scale ${fac} remap
+change_box      all x scale 0.6 y scale ${fac} z scale ${fac} remap
+change_box      all x scale 0.6 y scale 0.6 z scale ${fac} remap
+change_box      all x scale 0.6 y scale 0.6 z scale 0.6 remap
 Changing box ...
   orthogonal box = (4.3448000 0.0000000 0.0000000) to (17.379200 21.724000 21.724000)
   orthogonal box = (4.3448000 4.3448000 0.0000000) to (17.379200 17.379200 21.724000)
   orthogonal box = (4.3448000 4.3448000 4.3448000) to (17.379200 17.379200 17.379200)
 
 pair_style      tersoff
-pair_coeff 	* * BNC.tersoff N N N C B B C B
+pair_coeff      * * BNC.tersoff N N N C B B C B
 Reading tersoff potential file BNC.tersoff with DATE: 2013-03-21
 
 thermo_style    custom step temp epair etotal econserve press
@@ -328,7 +329,7 @@ Neighbor list info ...
       pair build: full/bin/atomonly
       stencil: full/bin/3d
       bin: standard
-Per MPI rank memory allocation (min/avg/max) = 2.948 | 2.948 | 2.948 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 2.982 | 2.982 | 2.982 Mbytes
 Step Temp E_pair TotEng Econserve Press 
      100    1112.9699   -3259.7676   -3186.2538   -3198.3895    1912461.3 
      110    1772.8268   -3301.5479   -3184.4493   -3198.8218    1885295.6 
@@ -341,33 +342,128 @@ Step Temp E_pair TotEng Econserve Press
      180    1337.4358   -3254.9844   -3166.6442   -3196.8222    1880420.9 
      190    1441.8052   -3259.0364   -3163.8023   -3196.3556    1904512.1 
      200    1569.0317   -3265.0089   -3161.3714   -3196.3328    1899462.7 
-Loop time of 0.348631 on 4 procs for 100 steps with 512 atoms
+Loop time of 0.098053 on 1 procs for 100 steps with 512 atoms
 
-Performance: 24.783 ns/day, 0.968 hours/ns, 286.836 timesteps/s
-81.0% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 88.116 ns/day, 0.272 hours/ns, 1019.857 timesteps/s
+99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.13281    | 0.15657    | 0.20106    |   6.9 | 44.91
-Neigh   | 0.00037527 | 0.00039309 | 0.00040412 |   0.0 |  0.11
-Comm    | 0.12177    | 0.16672    | 0.19154    |   6.8 | 47.82
-Output  | 0.00019097 | 0.000462   | 0.0012722  |   0.0 |  0.13
-Modify  | 0.018353   | 0.020198   | 0.02302    |   1.3 |  5.79
-Other   |            | 0.004286   |            |       |  1.23
+Pair    | 0.096055   | 0.096055   | 0.096055   |   0.0 | 97.96
+Neigh   | 0.00079703 | 0.00079703 | 0.00079703 |   0.0 |  0.81
+Comm    | 0.00034523 | 0.00034523 | 0.00034523 |   0.0 |  0.35
+Output  | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 |   0.0 |  0.07
+Modify  | 0.00060797 | 0.00060797 | 0.00060797 |   0.0 |  0.62
+Other   |            | 0.0001793  |            |       |  0.18
 
-Nlocal:        128.000 ave         132 max         123 min
-Histogram: 1 0 0 0 0 1 1 0 0 1
-Nghost:        529.500 ave         533 max         524 min
-Histogram: 1 0 0 0 0 0 1 1 0 1
+Nlocal:        512.000 ave         512 max         512 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:        1028.00 ave        1028 max        1028 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
 Neighs:         0.00000 ave           0 max           0 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:      3651.00 ave        3783 max        3494 min
-Histogram: 1 0 0 0 0 1 1 0 0 1
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:      14604.0 ave       14604 max       14604 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
 
 Total # of neighbors = 14604
 Ave neighs/atom = 28.523438
 Neighbor list builds = 1
 Dangerous builds = 0
 
+# Test Tersoff/ZBL model for SiC
+
+clear
+  using 1 OpenMP thread(s) per MPI task
+read_restart    restart.equil
+Reading restart file ...
+  restart file = 29 Sep 2021, LAMMPS = 29 Sep 2021
+  restoring atom style atomic from restart
+  orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000)
+  1 by 1 by 1 MPI processor grid
+  pair style sw stores no restart info
+  512 atoms
+  read_restart CPU = 0.000 seconds
+
+variable        fac equal 0.6
+change_box      all x scale ${fac} y scale ${fac} z scale ${fac} remap
+change_box      all x scale 0.6 y scale ${fac} z scale ${fac} remap
+change_box      all x scale 0.6 y scale 0.6 z scale ${fac} remap
+change_box      all x scale 0.6 y scale 0.6 z scale 0.6 remap
+Changing box ...
+  orthogonal box = (4.3448000 0.0000000 0.0000000) to (17.379200 21.724000 21.724000)
+  orthogonal box = (4.3448000 4.3448000 0.0000000) to (17.379200 17.379200 21.724000)
+  orthogonal box = (4.3448000 4.3448000 4.3448000) to (17.379200 17.379200 17.379200)
+
+pair_style      tersoff/zbl
+pair_coeff      * * SiC.tersoff.zbl C C C C Si Si Si Si
+Reading tersoff/zbl potential file SiC.tersoff.zbl with DATE: 2009-04-15
+
+thermo_style    custom step temp epair etotal econserve press
+thermo          10
+fix             1 all nvt temp $t $t 0.1
+fix             1 all nvt temp 1800 $t 0.1
+fix             1 all nvt temp 1800 1800 0.1
+Resetting global fix info from restart file:
+  fix style: nvt, fix ID: 1
+timestep        1.0e-3
+neighbor        1.0 bin
+neigh_modify    every 1 delay 10 check yes
+run             100
+All restart file global fix info was re-assigned
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 4
+  ghost atom cutoff = 4
+  binsize = 2, bins = 7 7 7
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair tersoff/zbl, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.002 | 3.002 | 3.002 Mbytes
+Step Temp E_pair TotEng Econserve Press 
+     100    1112.9699    7067.9634    7141.4772    7129.3415     17683957 
+     110     1676.669    7033.1458     7143.893    7128.6921     17837566 
+     120    2450.2667    6982.2491     7144.094    7126.9524     18220027 
+     130    2726.9659    6964.1219    7144.2432    7126.7678     18230324 
+     140     2729.421    6962.7393    7143.0228    7127.2074     18176317 
+     150    2738.5449    6959.1761    7140.0623    7127.6671     18068370 
+     160    2687.2419    6958.1183    7135.6158    7127.8492     18156214 
+     170    2697.7325    6952.1482    7130.3387    7127.7898     17978251 
+     180    2577.9885    6954.5611    7124.8422    7127.5615     18068920 
+     190    2502.6928    6954.4558    7119.7635      7127.67     18049652 
+     200    2517.4866     6947.962    7114.2469    7127.1972     18209451 
+Loop time of 0.810948 on 1 procs for 100 steps with 512 atoms
+
+Performance: 10.654 ns/day, 2.253 hours/ns, 123.312 timesteps/s
+99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.8082     | 0.8082     | 0.8082     |   0.0 | 99.66
+Neigh   | 0.001195   | 0.001195   | 0.001195   |   0.0 |  0.15
+Comm    | 0.00054765 | 0.00054765 | 0.00054765 |   0.0 |  0.07
+Output  | 0.0001018  | 0.0001018  | 0.0001018  |   0.0 |  0.01
+Modify  | 0.00062656 | 0.00062656 | 0.00062656 |   0.0 |  0.08
+Other   |            | 0.0002768  |            |       |  0.03
+
+Nlocal:        512.000 ave         512 max         512 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:        1542.00 ave        1542 max        1542 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:         0.00000 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:      30142.0 ave       30142 max       30142 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 30142
+Ave neighs/atom = 58.871094
+Neighbor list builds = 1
+Dangerous builds = 0
+
+shell rm restart.equil
 Total wall time: 0:00:01

From 79c047487dbd754d41d7717b6e61fd6f9130af9e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 24 Mar 2022 07:38:44 -0400
Subject: [PATCH 096/488] fix parallel execution bug for shell command

---
 src/input.cpp | 22 +++++++++++++---------
 1 file changed, 13 insertions(+), 9 deletions(-)

diff --git a/src/input.cpp b/src/input.cpp
index f67438d635..9b657e9f33 100644
--- a/src/input.cpp
+++ b/src/input.cpp
@@ -1201,7 +1201,7 @@ void Input::shell()
 
   } else if (strcmp(arg[0],"mkdir") == 0) {
     if (narg < 2) error->all(FLERR,"Illegal shell mkdir command");
-    if (me == 0)
+    if (me == 0) {
       for (int i = 1; i < narg; i++) {
 #if defined(_WIN32)
         rv = _mkdir(arg[i]);
@@ -1214,20 +1214,22 @@ void Input::shell()
           delete[] message;
         }
       }
+    }
 
   } else if (strcmp(arg[0],"mv") == 0) {
     if (narg != 3) error->all(FLERR,"Illegal shell mv command");
-    rv = (rename(arg[1],arg[2]) < 0) ? errno : 0;
-    MPI_Reduce(&rv,&err,1,MPI_INT,MPI_MAX,0,world);
-    if (me == 0 && err != 0) {
-      char *message = shell_failed_message("mv",err);
-      error->warning(FLERR,message);
-      delete[] message;
+    if (me == 0) {
+      rv = (rename(arg[1],arg[2]) < 0) ? errno : 0;
+      if (rv != 0) {
+        char *message = shell_failed_message("mv",err);
+        error->warning(FLERR,message);
+        delete[] message;
+      }
     }
 
   } else if (strcmp(arg[0],"rm") == 0) {
     if (narg < 2) error->all(FLERR,"Illegal shell rm command");
-    if (me == 0)
+    if (me == 0) {
       for (int i = 1; i < narg; i++) {
         if (unlink(arg[i]) < 0) {
           char *message = shell_failed_message("rm",errno);
@@ -1235,10 +1237,11 @@ void Input::shell()
           delete[] message;
         }
       }
+    }
 
   } else if (strcmp(arg[0],"rmdir") == 0) {
     if (narg < 2) error->all(FLERR,"Illegal shell rmdir command");
-    if (me == 0)
+    if (me == 0) {
       for (int i = 1; i < narg; i++) {
         if (rmdir(arg[i]) < 0) {
           char *message = shell_failed_message("rmdir",errno);
@@ -1246,6 +1249,7 @@ void Input::shell()
           delete[] message;
         }
       }
+    }
 
   } else if (strcmp(arg[0],"putenv") == 0) {
     if (narg < 2) error->all(FLERR,"Illegal shell putenv command");

From 6edaf42b3dbfa7ef0da4b399e720c4737faef778 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 24 Mar 2022 11:41:47 -0400
Subject: [PATCH 097/488] fix temperature initialization bug in KOKKOS
 nose-hoover code

---
 src/KOKKOS/fix_nh_kokkos.cpp | 6 +++++-
 1 file changed, 5 insertions(+), 1 deletion(-)

diff --git a/src/KOKKOS/fix_nh_kokkos.cpp b/src/KOKKOS/fix_nh_kokkos.cpp
index 1d32d4f63e..783ae65737 100644
--- a/src/KOKKOS/fix_nh_kokkos.cpp
+++ b/src/KOKKOS/fix_nh_kokkos.cpp
@@ -88,6 +88,11 @@ void FixNHKokkos<DeviceType>::init()
 template<class DeviceType>
 void FixNHKokkos<DeviceType>::setup(int /*vflag*/)
 {
+  // tdof needed by compute_temp_target()
+
+  t_current = temperature->compute_scalar();
+  tdof = temperature->dof;
+
   // t_target is needed by NPH and NPT in compute_scalar()
   // If no thermostat or using fix nphug,
   // t_target must be defined by other means.
@@ -737,4 +742,3 @@ template class FixNHKokkos<LMPDeviceType>;
 template class FixNHKokkos<LMPHostType>;
 #endif
 }
-

From 0a4fef369fea084276d05ee3b53f964638452682 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 23 Jun 2022 15:54:04 -0400
Subject: [PATCH 098/488] may check for MPI library Fortran support only if MPI
 is enabled

---
 unittest/fortran/CMakeLists.txt | 9 ++++-----
 1 file changed, 4 insertions(+), 5 deletions(-)

diff --git a/unittest/fortran/CMakeLists.txt b/unittest/fortran/CMakeLists.txt
index 94672a58d8..047dcf3207 100644
--- a/unittest/fortran/CMakeLists.txt
+++ b/unittest/fortran/CMakeLists.txt
@@ -10,11 +10,6 @@ if(NOT CMAKE_Fortran_COMPILER_ID)
   message(STATUS "Skipping Tests for the LAMMPS Fortran Module: cannot identify Fortran compiler")
   return()
 endif()
-find_package(MPI QUIET)
-if(BUILD_MPI AND NOT MPI_Fortran)
-  message(STATUS "Skipping Tests for the LAMMPS Fortran Module: no MPI support for Fortran")
-  return()
-endif()
 
 if(CMAKE_Fortran_COMPILER)
   enable_language(C)
@@ -22,6 +17,10 @@ if(CMAKE_Fortran_COMPILER)
   get_filename_component(LAMMPS_FORTRAN_MODULE ${LAMMPS_SOURCE_DIR}/../fortran/lammps.f90 ABSOLUTE)
   if(BUILD_MPI)
     find_package(MPI REQUIRED)
+    if((NOT MPI_Fortran) OR (NOT MPI_Fortran_HAVE_F77_HEADER) OR (NOT MPI_Fortran_HAVE_F90_MODULE))
+      message(STATUS "Skipping Tests for the LAMMPS Fortran Module: no MPI support for Fortran")
+      return()
+    endif()
   else()
     add_library(fmpi_stubs STATIC mpi_stubs.f90)
     add_library(MPI::MPI_Fortran ALIAS fmpi_stubs)

From 0302d03bc6bc5d4591d30239a0b971892e36a5bb Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 23 Jun 2022 22:27:04 -0400
Subject: [PATCH 099/488] must set thirdparty download URL variable for
 downloading MPICH4Win

---
 cmake/Modules/LAMMPSInterfacePlugin.cmake | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/cmake/Modules/LAMMPSInterfacePlugin.cmake b/cmake/Modules/LAMMPSInterfacePlugin.cmake
index ec7a739785..0cdf0bb564 100644
--- a/cmake/Modules/LAMMPSInterfacePlugin.cmake
+++ b/cmake/Modules/LAMMPSInterfacePlugin.cmake
@@ -6,6 +6,9 @@ if(${CMAKE_SOURCE_DIR} STREQUAL ${CMAKE_BINARY_DIR})
     "Please remove CMakeCache.txt and CMakeFiles first.")
 endif()
 
+set(LAMMPS_THIRDPARTY_URL "https://download.lammps.org/thirdparty"
+  CACHE STRING "URL for thirdparty package downloads")
+
 # global LAMMPS/plugin build settings
 set(LAMMPS_SOURCE_DIR ""  CACHE PATH "Location of LAMMPS sources folder")
 if(NOT LAMMPS_SOURCE_DIR)

From 5f5fb895ffd5e200cbf25c369c26c3192d44a0e1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 23 Jun 2022 23:09:13 -0400
Subject: [PATCH 100/488] add "package" target to support building a windows
 installer with NSIS

---
 cmake/Modules/LAMMPSInterfacePlugin.cmake    |  7 +++++++
 examples/PACKAGES/pace/plugin/CMakeLists.txt | 17 +++++++++++++++++
 2 files changed, 24 insertions(+)

diff --git a/cmake/Modules/LAMMPSInterfacePlugin.cmake b/cmake/Modules/LAMMPSInterfacePlugin.cmake
index 0cdf0bb564..d80d7609b7 100644
--- a/cmake/Modules/LAMMPSInterfacePlugin.cmake
+++ b/cmake/Modules/LAMMPSInterfacePlugin.cmake
@@ -81,6 +81,13 @@ function(get_newest_file path variable)
   set(${variable} ${_bestfile} PARENT_SCOPE)
 endfunction()
 
+# get LAMMPS version date
+function(get_lammps_version version_header variable)
+    file(STRINGS ${version_header} line REGEX LAMMPS_VERSION)
+    string(REGEX REPLACE "#define LAMMPS_VERSION \"([0-9]+) ([A-Za-z]+) ([0-9]+)\"" "\\1\\2\\3" date "${line}")
+    set(${variable} "${date}" PARENT_SCOPE)
+endfunction()
+
 #################################################################################
 # LAMMPS C++ interface. We only need the header related parts except on windows.
 add_library(lammps INTERFACE)
diff --git a/examples/PACKAGES/pace/plugin/CMakeLists.txt b/examples/PACKAGES/pace/plugin/CMakeLists.txt
index f4068a03c9..6ad9c791ba 100644
--- a/examples/PACKAGES/pace/plugin/CMakeLists.txt
+++ b/examples/PACKAGES/pace/plugin/CMakeLists.txt
@@ -31,6 +31,23 @@ elseif(CMAKE_SYSTEM_NAME STREQUAL "Windows")
   if(CMAKE_CROSSCOMPILING)
     set_target_properties(paceplugin  PROPERTIES LINK_FLAGS "-Wl,--export-all-symbols")
   endif()
+
+  get_lammps_version(${LAMMPS_SOURCE_DIR}/version.h LAMMPS_VERSION)
+  find_program(MAKENSIS_PATH makensis)
+  if(MAKENSIS_PATH)
+    execute_process(COMMAND ${CMAKE_COMMAND} -E copy_if_different ${CMAKE_SOURCE_DIR}/lammps.ico
+      ${CMAKE_SOURCE_DIR}/lammps-text-logo-wide.bmp ${CMAKE_SOURCE_DIR}/paceplugin.nsis ${CMAKE_BINARY_DIR})
+    if(BUILD_MPI)
+      add_custom_target(package ${MAKENSIS_PATH} -V1 -DVERSION=${LAMMPS_VERSION}-MPI paceplugin.nsis
+        DEPENDS paceplugin
+        BYPRODUCTS LAMMPS-ML-PACE-plugin-${LAMMPS_VERSION}-MPI.exe)
+    else()
+      add_custom_target(package ${MAKENSIS_PATH} -V1 -DVERSION=${LAMMPS_VERSION} paceplugin.nsis
+        COMMAND ${CMAKE_COMMAND} -E echo ${PWD}
+        DEPENDS paceplugin lammps.ico lammps-text-logo-wide.bmp paceplugin.nsis
+        BYPRODUCTS LAMMPS-ML-PACE-plugin-${LAMMPS_VERSION}.exe)
+    endif()
+  endif()
 else()
   set_target_properties(paceplugin PROPERTIES LINK_FLAGS "-rdynamic")
 endif()

From 337794a9e985600f709d559521ece7a6e63b86e7 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 24 Jun 2022 06:18:22 -0400
Subject: [PATCH 101/488] add crosscompiling with MPI support to plugins
 package

---
 cmake/Modules/LAMMPSInterfacePlugin.cmake |  1 +
 examples/plugins/LAMMPSInterfaceCXX.cmake | 57 +++++++++++++++++++++--
 2 files changed, 54 insertions(+), 4 deletions(-)

diff --git a/cmake/Modules/LAMMPSInterfacePlugin.cmake b/cmake/Modules/LAMMPSInterfacePlugin.cmake
index d80d7609b7..95bb707e86 100644
--- a/cmake/Modules/LAMMPSInterfacePlugin.cmake
+++ b/cmake/Modules/LAMMPSInterfacePlugin.cmake
@@ -99,6 +99,7 @@ endif()
 ################################################################################
 # MPI configuration
 if(NOT CMAKE_CROSSCOMPILING)
+  set(MPI_CXX_SKIP_MPICXX TRUE)
   find_package(MPI QUIET)
   option(BUILD_MPI "Build MPI version" ${MPI_FOUND})
 else()
diff --git a/examples/plugins/LAMMPSInterfaceCXX.cmake b/examples/plugins/LAMMPSInterfaceCXX.cmake
index d52cf8f4e5..a3313215d6 100644
--- a/examples/plugins/LAMMPSInterfaceCXX.cmake
+++ b/examples/plugins/LAMMPSInterfaceCXX.cmake
@@ -1,6 +1,9 @@
 # Cmake script code to define the LAMMPS C++ interface
 # settings required for building LAMMPS plugins
 
+set(LAMMPS_THIRDPARTY_URL "https://download.lammps.org/thirdparty"
+  CACHE STRING "URL for thirdparty package downloads")
+
 ################################################################################
 # helper function
 function(validate_option name values)
@@ -37,10 +40,56 @@ else()
 endif()
 
 if(BUILD_MPI)
-  find_package(MPI REQUIRED)
-  option(LAMMPS_LONGLONG_TO_LONG "Workaround if your system or MPI version does not recognize 'long long' data types" OFF)
-  if(LAMMPS_LONGLONG_TO_LONG)
-    target_compile_definitions(lammps INTERFACE -DLAMMPS_LONGLONG_TO_LONG)
+  # do not include the (obsolete) MPI C++ bindings which makes
+  # for leaner object files and avoids namespace conflicts
+  set(MPI_CXX_SKIP_MPICXX TRUE)
+  # We use a non-standard procedure to cross-compile with MPI on Windows
+  if((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND CMAKE_CROSSCOMPILING)
+    # Download and configure custom MPICH files for Windows
+    message(STATUS "Downloading and configuring MPICH-1.4.1 for Windows")
+    set(MPICH2_WIN64_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/mpich2-win64-devel.tar.gz" CACHE STRING "URL for MPICH2 (win64) tarball")
+    set(MPICH2_WIN32_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/mpich2-win32-devel.tar.gz" CACHE STRING "URL for MPICH2 (win32) tarball")
+    set(MPICH2_WIN64_DEVEL_MD5 "4939fdb59d13182fd5dd65211e469f14" CACHE STRING "MD5 checksum of MPICH2 (win64) tarball")
+    set(MPICH2_WIN32_DEVEL_MD5 "a61d153500dce44e21b755ee7257e031" CACHE STRING "MD5 checksum of MPICH2 (win32) tarball")
+    mark_as_advanced(MPICH2_WIN64_DEVEL_URL)
+    mark_as_advanced(MPICH2_WIN32_DEVEL_URL)
+    mark_as_advanced(MPICH2_WIN64_DEVEL_MD5)
+    mark_as_advanced(MPICH2_WIN32_DEVEL_MD5)
+
+    include(ExternalProject)
+    if(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86_64")
+      ExternalProject_Add(mpi4win_build
+        URL     ${MPICH2_WIN64_DEVEL_URL}
+        URL_MD5 ${MPICH2_WIN64_DEVEL_MD5}
+        CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
+        BUILD_BYPRODUCTS <SOURCE_DIR>/lib/libmpi.a)
+    else()
+      ExternalProject_Add(mpi4win_build
+        URL     ${MPICH2_WIN32_DEVEL_URL}
+        URL_MD5 ${MPICH2_WIN32_DEVEL_MD5}
+        CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
+        BUILD_BYPRODUCTS <SOURCE_DIR>/lib/libmpi.a)
+    endif()
+
+    ExternalProject_get_property(mpi4win_build SOURCE_DIR)
+    file(MAKE_DIRECTORY "${SOURCE_DIR}/include")
+    add_library(MPI::MPI_CXX UNKNOWN IMPORTED)
+    set_target_properties(MPI::MPI_CXX PROPERTIES
+      IMPORTED_LOCATION "${SOURCE_DIR}/lib/libmpi.a"
+      INTERFACE_INCLUDE_DIRECTORIES "${SOURCE_DIR}/include"
+      INTERFACE_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX")
+    add_dependencies(MPI::MPI_CXX mpi4win_build)
+
+    # set variables for status reporting at the end of CMake run
+    set(MPI_CXX_INCLUDE_PATH "${SOURCE_DIR}/include")
+    set(MPI_CXX_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX")
+    set(MPI_CXX_LIBRARIES "${SOURCE_DIR}/lib/libmpi.a")
+  else()
+    find_package(MPI REQUIRED)
+    option(LAMMPS_LONGLONG_TO_LONG "Workaround if your system or MPI version does not recognize 'long long' data types" OFF)
+    if(LAMMPS_LONGLONG_TO_LONG)
+      target_compile_definitions(lammps INTERFACE -DLAMMPS_LONGLONG_TO_LONG)
+    endif()
   endif()
   target_link_libraries(lammps INTERFACE MPI::MPI_CXX)
 else()

From 67597722d5b1380d5814a7ce4bf31e22146d38b9 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 25 Jun 2022 06:15:49 -0400
Subject: [PATCH 102/488] intergrate references to dump cfg/uef into the dump
 command docs

---
 doc/src/dump.rst | 44 ++++++++++++++++++++++++--------------------
 1 file changed, 24 insertions(+), 20 deletions(-)

diff --git a/doc/src/dump.rst b/doc/src/dump.rst
index 4d272c940b..4417e186ec 100644
--- a/doc/src/dump.rst
+++ b/doc/src/dump.rst
@@ -27,6 +27,9 @@ dump command
 :doc:`dump custom/adios <dump_adios>` command
 =============================================
 
+:doc:`dump cfg/uef <dump_cfg_uef>` command
+==========================================
+
 Syntax
 """"""
 
@@ -36,7 +39,7 @@ Syntax
 
 * ID = user-assigned name for the dump
 * group-ID = ID of the group of atoms to be dumped
-* style = *atom* or *atom/gz* or *atom/zstd or *atom/mpiio* or *cfg* or *cfg/gz* or *cfg/zstd* or *cfg/mpiio* or *custom* or *custom/gz* or *custom/zstd* or *custom/mpiio* or *dcd* or *h5md* or *image* or *local* or *local/gz* or *local/zstd* or *molfile* or *movie* or *netcdf* or *netcdf/mpiio* or *vtk* or *xtc* or *xyz* or *xyz/gz* or *xyz/zstd* or *xyz/mpiio* or *yaml*
+* style = *atom* or *atom/gz* or *atom/zstd or *atom/mpiio* or *cfg* or *cfg/gz* or *cfg/zstd* or *cfg/mpiio* or *cfg/uef* or *custom* or *custom/gz* or *custom/zstd* or *custom/mpiio* or *dcd* or *h5md* or *image* or *local* or *local/gz* or *local/zstd* or *molfile* or *movie* or *netcdf* or *netcdf/mpiio* or *vtk* or *xtc* or *xyz* or *xyz/gz* or *xyz/zstd* or *xyz/mpiio* or *yaml*
 * N = dump every this many timesteps
 * file = name of file to write dump info to
 * args = list of arguments for a particular style
@@ -47,22 +50,23 @@ Syntax
        *atom/gz* args = none
        *atom/zstd* args = none
        *atom/mpiio* args = none
-       *atom/adios* args = none,  discussed on :doc:`dump atom/adios <dump_adios>` doc page
+       *atom/adios* args = none,  discussed on :doc:`dump atom/adios <dump_adios>` page
        *cfg* args = same as *custom* args, see below
        *cfg/gz* args = same as *custom* args, see below
        *cfg/zstd* args = same as *custom* args, see below
        *cfg/mpiio* args = same as *custom* args, see below
+       *cfg/uef* args = same as *custom* args, discussed on :doc:`dump cfg/uef <dump_cfg_uef>` page
        *custom*, *custom/gz*, *custom/zstd*, *custom/mpiio* args = see below
-       *custom/adios* args = same as *custom* args, discussed on :doc:`dump custom/adios <dump_adios>` doc page
+       *custom/adios* args = same as *custom* args, discussed on :doc:`dump custom/adios <dump_adios>` page
        *dcd* args = none
-       *h5md* args = discussed on :doc:`dump h5md <dump_h5md>` doc page
-       *image* args = discussed on :doc:`dump image <dump_image>` doc page
+       *h5md* args = discussed on :doc:`dump h5md <dump_h5md>` page
+       *image* args = discussed on :doc:`dump image <dump_image>` page
        *local*, *local/gz*, *local/zstd* args = see below
-       *molfile* args = discussed on :doc:`dump molfile <dump_molfile>` doc page
-       *movie* args = discussed on :doc:`dump image <dump_image>` doc page
-       *netcdf* args = discussed on :doc:`dump netcdf <dump_netcdf>` doc page
-       *netcdf/mpiio* args = discussed on :doc:`dump netcdf <dump_netcdf>` doc page
-       *vtk* args = same as *custom* args, see below, also :doc:`dump vtk <dump_vtk>` doc page
+       *molfile* args = discussed on :doc:`dump molfile <dump_molfile>` page
+       *movie* args = discussed on :doc:`dump image <dump_image>` page
+       *netcdf* args = discussed on :doc:`dump netcdf <dump_netcdf>` page
+       *netcdf/mpiio* args = discussed on :doc:`dump netcdf <dump_netcdf>` page
+       *vtk* args = same as *custom* args, see below, also :doc:`dump vtk <dump_vtk>` page
        *xtc* args = none
        *xyz* args = none
        *xyz/gz* args = none
@@ -155,7 +159,7 @@ timesteps in one of several styles.  The *image* and *movie* styles are
 the exception: the *image* style renders a JPG, PNG, or PPM image file
 of the atom configuration every N timesteps while the *movie* style
 combines and compresses them into a movie file; both are discussed in
-detail on the :doc:`dump image <dump_image>` doc page.  The timesteps on
+detail on the :doc:`dump image <dump_image>` page.  The timesteps on
 which dump output is written can also be controlled by a variable.
 See the :doc:`dump_modify every <dump_modify>` command.
 
@@ -194,7 +198,7 @@ or multiple smaller files).
 For the *atom*, *custom*, *cfg*, and *local* styles, sorting is off by
 default.  For the *dcd*, *xtc*, *xyz*, and *molfile* styles, sorting
 by atom ID is on by default. See the :doc:`dump_modify <dump_modify>`
-doc page for details.
+page for details.
 
 The *atom/gz*, *cfg/gz*, *custom/gz*, *local/gz*, and *xyz/gz* styles
 are identical in command syntax to the corresponding styles without
@@ -204,7 +208,7 @@ alternative approach to writing compressed files via a pipe, as done
 by the regular dump styles, which may be required on clusters where
 the interface to the high-speed network disallows using the fork()
 library call (which is needed for a pipe).  For the remainder of this
-doc page, you should thus consider the *atom* and *atom/gz* styles
+page, you should thus consider the *atom* and *atom/gz* styles
 (etc) to be inter-changeable, with the exception of the required
 filename suffix.
 
@@ -218,7 +222,7 @@ As explained below, the *atom/mpiio*, *cfg/mpiio*, *custom/mpiio*, and
 *xyz/mpiio* styles are identical in command syntax and in the format
 of the dump files they create, to the corresponding styles without
 "mpiio", except the single dump file they produce is written in
-parallel via the MPI-IO library.  For the remainder of this doc page,
+parallel via the MPI-IO library.  For the remainder of this page,
 you should thus consider the *atom* and *atom/mpiio* styles (etc) to
 be inter-changeable.  The one exception is how the filename is
 specified for the MPI-IO styles, as explained below.
@@ -664,7 +668,7 @@ so that each value is 0.0 to 1.0.  If the simulation box is triclinic
 (tilted), then all atom coords will still be between 0.0 and 1.0.
 I.e. actual unscaled (x,y,z) = xs\*A + ys\*B + zs\*C, where (A,B,C) are
 the non-orthogonal vectors of the simulation box edges, as discussed
-on the :doc:`Howto triclinic <Howto_triclinic>` doc page.
+on the :doc:`Howto triclinic <Howto_triclinic>` page.
 
 Use *xu*, *yu*, *zu* if you want the coordinates "unwrapped" by the
 image flags for each atom.  Unwrapped means that if the atom has
@@ -787,7 +791,7 @@ more info.
 The *atom/mpiio*, *cfg/mpiio*, *custom/mpiio*, and *xyz/mpiio* styles
 are part of the MPIIO package.  They are only enabled if LAMMPS was
 built with that package.  See the :doc:`Build package <Build_package>`
-doc page for more info.
+page for more info.
 
 The *xtc*, *dcd* and *yaml* styles are part of the EXTRA-DUMP package.
 They are only enabled if LAMMPS was built with that package.  See the
@@ -797,12 +801,12 @@ Related commands
 """"""""""""""""
 
 :doc:`dump atom/adios <dump_adios>`, :doc:`dump custom/adios <dump_adios>`,
-:doc:`dump h5md <dump_h5md>`, :doc:`dump image <dump_image>`,
-:doc:`dump molfile <dump_molfile>`, :doc:`dump_modify <dump_modify>`,
-:doc:`undump <undump>`
+:doc:`dump cfg/uef <dump_cfg_uef>`, :doc:`dump h5md <dump_h5md>`,
+:doc:`dump image <dump_image>`, :doc:`dump molfile <dump_molfile>`,
+:doc:`dump_modify <dump_modify>`, :doc:`undump <undump>`, :doc:`write_dump <write_dump>`
 
 Default
 """""""
 
 The defaults for the *image* and *movie* styles are listed on the
-:doc:`dump image <dump_image>` doc page.
+:doc:`dump image <dump_image>` page.

From 53806d460192ee1b2c49f720df357a8f2504cb39 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 28 Jun 2022 15:04:10 -0600
Subject: [PATCH 103/488] Add more missing Kokkos data movement

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

diff --git a/src/KOKKOS/min_kokkos.cpp b/src/KOKKOS/min_kokkos.cpp
index 8dc7b68287..094ce6d11a 100644
--- a/src/KOKKOS/min_kokkos.cpp
+++ b/src/KOKKOS/min_kokkos.cpp
@@ -495,6 +495,7 @@ double MinKokkos::energy_force(int resetflag)
   if (force->newton) {
     comm->reverse_comm();
     timer->stamp(Timer::COMM);
+    atomKK->sync(Device,F_MASK);
   }
 
   // update per-atom minimization variables stored by pair styles
@@ -567,7 +568,7 @@ void MinKokkos::force_clear()
       }
     });
   }
-  atomKK->modified(Device,F_MASK);
+  atomKK->modified(Device,F_MASK|TORQUE_MASK);
 }
 
 /* ----------------------------------------------------------------------

From edba922665a156d85eddc21fcc50d18f7ced3b5d Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 28 Jun 2022 12:03:34 -0600
Subject: [PATCH 104/488] Add missing GPU <--> CPU data transfer in minimize
 Kokkos

---
 src/KOKKOS/min_cg_kokkos.cpp         |  2 ++
 src/KOKKOS/min_kokkos.cpp            |  3 +++
 src/KOKKOS/min_linesearch_kokkos.cpp | 11 ++++++-----
 src/KOKKOS/pair_snap_kokkos_impl.h   |  2 +-
 src/KOKKOS/pair_zbl_kokkos.cpp       |  5 +++--
 5 files changed, 15 insertions(+), 8 deletions(-)

diff --git a/src/KOKKOS/min_cg_kokkos.cpp b/src/KOKKOS/min_cg_kokkos.cpp
index 32f97437c7..53c4031f9b 100644
--- a/src/KOKKOS/min_cg_kokkos.cpp
+++ b/src/KOKKOS/min_cg_kokkos.cpp
@@ -49,6 +49,8 @@ int MinCGKokkos::iterate(int maxiter)
   fix_minimize_kk->k_vectors.sync<LMPDeviceType>();
   fix_minimize_kk->k_vectors.modify<LMPDeviceType>();
 
+  atomKK->sync(Device,F_MASK);
+
   // nlimit = max # of CG iterations before restarting
   // set to ndoftotal unless too big
 
diff --git a/src/KOKKOS/min_kokkos.cpp b/src/KOKKOS/min_kokkos.cpp
index 094ce6d11a..54dc47656d 100644
--- a/src/KOKKOS/min_kokkos.cpp
+++ b/src/KOKKOS/min_kokkos.cpp
@@ -577,6 +577,7 @@ void MinKokkos::force_clear()
 
 double MinKokkos::fnorm_sqr()
 {
+  atomKK->sync(Device,F_MASK);
 
   double local_norm2_sqr = 0.0;
   {
@@ -605,6 +606,7 @@ double MinKokkos::fnorm_sqr()
 
 double MinKokkos::fnorm_inf()
 {
+  atomKK->sync(Device,F_MASK);
 
   double local_norm_inf = 0.0;
   {
@@ -633,6 +635,7 @@ double MinKokkos::fnorm_inf()
 
 double MinKokkos::fnorm_max()
 {
+  atomKK->sync(Device,F_MASK);
 
   double local_norm_max = 0.0;
   {
diff --git a/src/KOKKOS/min_linesearch_kokkos.cpp b/src/KOKKOS/min_linesearch_kokkos.cpp
index 2fad14f3b4..cb97a34e50 100644
--- a/src/KOKKOS/min_linesearch_kokkos.cpp
+++ b/src/KOKKOS/min_linesearch_kokkos.cpp
@@ -111,9 +111,6 @@ void MinLineSearchKokkos::reset_vectors()
   x0 = fix_minimize_kk->request_vector_kokkos(0);
   g = fix_minimize_kk->request_vector_kokkos(1);
   h = fix_minimize_kk->request_vector_kokkos(2);
-
-  auto h_fvec = Kokkos::create_mirror_view(fvec);
-  Kokkos::deep_copy(h_fvec,fvec);
 }
 
 /* ----------------------------------------------------------------------
@@ -181,6 +178,8 @@ int MinLineSearchKokkos::linemin_quadratic(double eoriginal, double &alpha)
   fix_minimize_kk->k_vectors.sync<LMPDeviceType>();
   fix_minimize_kk->k_vectors.modify<LMPDeviceType>();
 
+  atomKK->sync(Device,X_MASK|F_MASK);
+
   // fdothall = projection of search dir along downhill gradient
   // if search direction is not downhill, exit with error
 
@@ -364,8 +363,8 @@ double MinLineSearchKokkos::alpha_step(double alpha, int resetflag)
   // reset to starting point
 
   if (nextra_global) modify->min_step(0.0,hextra);
-  atomKK->k_x.clear_sync_state(); // ignore if host positions since device
-                                  //  positions will be reset below
+  atomKK->k_x.clear_sync_state(); // ignore if host positions modified since 
+                                  //  device positions will be reset below
   {
     // local variables for lambda capture
 
@@ -409,6 +408,8 @@ double MinLineSearchKokkos::compute_dir_deriv(double &ff)
   double dot[2],dotall[2];
   double fh;
 
+  atomKK->sync(Device,F_MASK);
+
   // compute new fh, alpha, delfh
 
   s_double2 sdot;
diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h
index 0656a1f9ee..d36497964e 100644
--- a/src/KOKKOS/pair_snap_kokkos_impl.h
+++ b/src/KOKKOS/pair_snap_kokkos_impl.h
@@ -139,7 +139,7 @@ template<class DeviceType, typename real_type, int vector_length>
 void PairSNAPKokkos<DeviceType, real_type, vector_length>::compute(int eflag_in, int vflag_in)
 {
   if (host_flag) {
-    atomKK->sync(Host,X_MASK|TYPE_MASK);
+    atomKK->sync(Host,X_MASK|F_MASK|TYPE_MASK);
     PairSNAP::compute(eflag_in,vflag_in);
     atomKK->modified(Host,F_MASK);
     return;
diff --git a/src/KOKKOS/pair_zbl_kokkos.cpp b/src/KOKKOS/pair_zbl_kokkos.cpp
index 316c583717..e881196e5e 100644
--- a/src/KOKKOS/pair_zbl_kokkos.cpp
+++ b/src/KOKKOS/pair_zbl_kokkos.cpp
@@ -126,8 +126,6 @@ void PairZBLKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   }
 
   atomKK->sync(execution_space,datamask_read);
-  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
-  else atomKK->modified(execution_space,F_MASK);
 
   x = atomKK->k_x.view<DeviceType>();
   f = atomKK->k_f.view<DeviceType>();
@@ -177,6 +175,9 @@ void PairZBLKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   }
 
   if (vflag_fdotr) pair_virial_fdotr_compute(this);
+
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
 }
 
 template<class DeviceType>

From 953d32f9b3906761e0a86d8757dd244c18953732 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 28 Jun 2022 11:32:48 -0600
Subject: [PATCH 105/488] Prevent view bounds error when a proc has no atoms

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

diff --git a/src/KOKKOS/npair_kokkos.cpp b/src/KOKKOS/npair_kokkos.cpp
index 5be91fed4a..a1f8fcbf48 100644
--- a/src/KOKKOS/npair_kokkos.cpp
+++ b/src/KOKKOS/npair_kokkos.cpp
@@ -153,6 +153,9 @@ void NPairKokkos<DeviceType,HALF_NEIGH,GHOST,TRI,SIZE>::build(NeighList *list_)
   int nall = nlocal;
   if (GHOST)
     nall += atom->nghost;
+
+  if (nall == 0) return;
+
   list->grow(nall);
 
   NeighborKokkosExecute<DeviceType>

From 001824e0f64148951a8ca0d535422632a5b3d82a Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Tue, 28 Jun 2022 08:51:42 -0600
Subject: [PATCH 106/488] Small tweaks

---
 src/KOKKOS/min_kokkos.cpp    | 8 ++++++--
 src/KOKKOS/verlet_kokkos.cpp | 5 -----
 2 files changed, 6 insertions(+), 7 deletions(-)

diff --git a/src/KOKKOS/min_kokkos.cpp b/src/KOKKOS/min_kokkos.cpp
index 54dc47656d..a590409c49 100644
--- a/src/KOKKOS/min_kokkos.cpp
+++ b/src/KOKKOS/min_kokkos.cpp
@@ -79,6 +79,8 @@ void MinKokkos::setup(int flag)
   }
   update->setupflag = 1;
 
+  lmp->kokkos->auto_sync = 1;
+
   // setup extra global dof due to fixes
   // cannot be done in init() b/c update init() is before modify init()
 
@@ -170,7 +172,7 @@ void MinKokkos::setup(int flag)
   }
   else if (force->pair) force->pair->compute_dummy(eflag,vflag);
 
-  if (atomKK->molecular) {
+  if (atom->molecular != Atom::ATOMIC) {
     if (force->bond) {
       atomKK->sync(force->bond->execution_space,force->bond->datamask_read);
       force->bond->compute(eflag,vflag);
@@ -242,6 +244,8 @@ void MinKokkos::setup_minimal(int flag)
   // acquire ghosts
   // build neighbor lists
 
+  lmp->kokkos->auto_sync = 1;
+
   if (flag) {
     modify->setup_pre_exchange();
     if (triclinic) domain->x2lamda(atom->nlocal);
@@ -277,7 +281,7 @@ void MinKokkos::setup_minimal(int flag)
   }
   else if (force->pair) force->pair->compute_dummy(eflag,vflag);
 
-  if (atomKK->molecular) {
+  if (atom->molecular != Atom::ATOMIC) {
     if (force->bond) {
       atomKK->sync(force->bond->execution_space,force->bond->datamask_read);
       force->bond->compute(eflag,vflag);
diff --git a/src/KOKKOS/verlet_kokkos.cpp b/src/KOKKOS/verlet_kokkos.cpp
index 1816415b47..573a6118b9 100644
--- a/src/KOKKOS/verlet_kokkos.cpp
+++ b/src/KOKKOS/verlet_kokkos.cpp
@@ -282,8 +282,6 @@ void VerletKokkos::run(int n)
   f_merge_copy = DAT::t_f_array("VerletKokkos::f_merge_copy",atomKK->k_f.extent(0));
 
   atomKK->sync(Device,ALL_MASK);
-  //static double time = 0.0;
-  //Kokkos::Timer ktimer;
 
   timer->init_timeout();
   for (int i = 0; i < n; i++) {
@@ -297,10 +295,8 @@ void VerletKokkos::run(int n)
 
     // initial time integration
 
-    //ktimer.reset();
     timer->stamp();
     modify->initial_integrate(vflag);
-    //time += ktimer.seconds();
     if (n_post_integrate) modify->post_integrate();
     timer->stamp(Timer::MODIFY);
 
@@ -445,7 +441,6 @@ void VerletKokkos::run(int n)
     if (pair_compute_flag) {
       atomKK->sync(force->pair->execution_space,force->pair->datamask_read);
       atomKK->sync(force->pair->execution_space,~(~force->pair->datamask_read|(F_MASK | ENERGY_MASK | VIRIAL_MASK)));
-      Kokkos::Timer ktimer;
       force->pair->compute(eflag,vflag);
       atomKK->modified(force->pair->execution_space,force->pair->datamask_modify);
       atomKK->modified(force->pair->execution_space,~(~force->pair->datamask_modify|(F_MASK | ENERGY_MASK | VIRIAL_MASK)));

From 6d961ab29fbcf2142cda258d85d50f9f95cc3fed Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Tue, 28 Jun 2022 08:51:23 -0600
Subject: [PATCH 107/488] Fix small memory leak in SNAP

---
 src/ML-SNAP/pair_snap.cpp | 7 ++-----
 1 file changed, 2 insertions(+), 5 deletions(-)

diff --git a/src/ML-SNAP/pair_snap.cpp b/src/ML-SNAP/pair_snap.cpp
index 07a8237ab5..7c6e0a8b5d 100644
--- a/src/ML-SNAP/pair_snap.cpp
+++ b/src/ML-SNAP/pair_snap.cpp
@@ -63,11 +63,8 @@ PairSNAP::~PairSNAP()
   memory->destroy(radelem);
   memory->destroy(wjelem);
   memory->destroy(coeffelem);
-
-  if (switchinnerflag) {
-    memory->destroy(sinnerelem);
-    memory->destroy(dinnerelem);
-  }
+  memory->destroy(sinnerelem);
+  memory->destroy(dinnerelem);
 
   memory->destroy(beta);
   memory->destroy(bispectrum);

From 3833a85d7ad1100a9481bc6758d345d7a5e8f6e0 Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Tue, 28 Jun 2022 08:51:07 -0600
Subject: [PATCH 108/488] Add missing grow to Kokkos unpack_exchange

---
 src/KOKKOS/atom_vec_angle_kokkos.cpp     | 3 +++
 src/KOKKOS/atom_vec_atomic_kokkos.cpp    | 2 ++
 src/KOKKOS/atom_vec_bond_kokkos.cpp      | 3 +++
 src/KOKKOS/atom_vec_charge_kokkos.cpp    | 2 ++
 src/KOKKOS/atom_vec_dpd_kokkos.cpp       | 2 ++
 src/KOKKOS/atom_vec_full_kokkos.cpp      | 3 +++
 src/KOKKOS/atom_vec_molecular_kokkos.cpp | 3 +++
 src/KOKKOS/atom_vec_sphere_kokkos.cpp    | 2 ++
 src/KOKKOS/atom_vec_spin_kokkos.cpp      | 2 ++
 9 files changed, 22 insertions(+)

diff --git a/src/KOKKOS/atom_vec_angle_kokkos.cpp b/src/KOKKOS/atom_vec_angle_kokkos.cpp
index 18de4d46cb..dd37d1a838 100644
--- a/src/KOKKOS/atom_vec_angle_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_angle_kokkos.cpp
@@ -1391,6 +1391,9 @@ int AtomVecAngleKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int n
                                               int nlocal,int dim,X_FLOAT lo,X_FLOAT hi,
                                               ExecutionSpace space) {
   const size_t elements = 17+atom->maxspecial+2*atom->bond_per_atom+4*atom->angle_per_atom;
+
+  while (nlocal + nrecv/elements >= nmax) grow(0);
+
   if (space == Host) {
     k_count.h_view(0) = nlocal;
     AtomVecAngleKokkos_UnpackExchangeFunctor<LMPHostType>
diff --git a/src/KOKKOS/atom_vec_atomic_kokkos.cpp b/src/KOKKOS/atom_vec_atomic_kokkos.cpp
index 891ebb51c2..0a78b42227 100644
--- a/src/KOKKOS/atom_vec_atomic_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_atomic_kokkos.cpp
@@ -649,6 +649,8 @@ struct AtomVecAtomicKokkos_UnpackExchangeFunctor {
 /* ---------------------------------------------------------------------- */
 
 int AtomVecAtomicKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int nrecv,int nlocal,int dim,X_FLOAT lo,X_FLOAT hi,ExecutionSpace space) {
+  while (nlocal + nrecv/11 >= nmax) grow(0);
+
   if (space == Host) {
     k_count.h_view(0) = nlocal;
     AtomVecAtomicKokkos_UnpackExchangeFunctor<LMPHostType> f(atomKK,k_buf,k_count,dim,lo,hi);
diff --git a/src/KOKKOS/atom_vec_bond_kokkos.cpp b/src/KOKKOS/atom_vec_bond_kokkos.cpp
index 3655d894c9..ea70f15dcb 100644
--- a/src/KOKKOS/atom_vec_bond_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_bond_kokkos.cpp
@@ -845,6 +845,9 @@ int AtomVecBondKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int nr
                                               int nlocal,int dim,X_FLOAT lo,X_FLOAT hi,
                                               ExecutionSpace space) {
   const size_t elements = 16+atomKK->maxspecial+atomKK->bond_per_atom+atomKK->bond_per_atom;
+
+  while (nlocal + nrecv/elements >= nmax) grow(0);
+
   if (space == Host) {
     k_count.h_view(0) = nlocal;
     AtomVecBondKokkos_UnpackExchangeFunctor<LMPHostType>
diff --git a/src/KOKKOS/atom_vec_charge_kokkos.cpp b/src/KOKKOS/atom_vec_charge_kokkos.cpp
index 7de36ffd5d..3c0e1d46bb 100644
--- a/src/KOKKOS/atom_vec_charge_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_charge_kokkos.cpp
@@ -774,6 +774,8 @@ struct AtomVecChargeKokkos_UnpackExchangeFunctor {
 int AtomVecChargeKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int nrecv,
                                                 int nlocal,int dim,X_FLOAT lo,X_FLOAT hi,
                                                 ExecutionSpace space) {
+  while (nlocal + nrecv/12 >= nmax) grow(0);
+
   if (space == Host) {
     k_count.h_view(0) = nlocal;
     AtomVecChargeKokkos_UnpackExchangeFunctor<LMPHostType> f(atomKK,k_buf,k_count,dim,lo,hi);
diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.cpp b/src/KOKKOS/atom_vec_dpd_kokkos.cpp
index cf7ad9d533..1b7ccd97d0 100644
--- a/src/KOKKOS/atom_vec_dpd_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_dpd_kokkos.cpp
@@ -1505,6 +1505,8 @@ struct AtomVecDPDKokkos_UnpackExchangeFunctor {
 /* ---------------------------------------------------------------------- */
 
 int AtomVecDPDKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int nrecv,int nlocal,int dim,X_FLOAT lo,X_FLOAT hi,ExecutionSpace space) {
+  while (nlocal + nrecv/17 >= nmax) grow(0);
+
   if (space == Host) {
     k_count.h_view(0) = nlocal;
     AtomVecDPDKokkos_UnpackExchangeFunctor<LMPHostType> f(atomKK,k_buf,k_count,dim,lo,hi);
diff --git a/src/KOKKOS/atom_vec_full_kokkos.cpp b/src/KOKKOS/atom_vec_full_kokkos.cpp
index b75c33e046..7322a75b11 100644
--- a/src/KOKKOS/atom_vec_full_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_full_kokkos.cpp
@@ -1186,6 +1186,9 @@ int AtomVecFullKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int nr
                                               ExecutionSpace space) {
   const size_t elements = 20+atom->maxspecial+2*atom->bond_per_atom+4*atom->angle_per_atom+
     5*atom->dihedral_per_atom + 5*atom->improper_per_atom;
+
+  while (nlocal + nrecv/elements >= nmax) grow(0);
+
   if (space == Host) {
     k_count.h_view(0) = nlocal;
     AtomVecFullKokkos_UnpackExchangeFunctor<LMPHostType>
diff --git a/src/KOKKOS/atom_vec_molecular_kokkos.cpp b/src/KOKKOS/atom_vec_molecular_kokkos.cpp
index c4e75c1da7..123adedbdf 100644
--- a/src/KOKKOS/atom_vec_molecular_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_molecular_kokkos.cpp
@@ -1594,6 +1594,9 @@ int AtomVecMolecularKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,i
                                                    ExecutionSpace space) {
   const size_t elements = 19+atom->maxspecial+2*atom->bond_per_atom+4*atom->angle_per_atom+
     5*atom->dihedral_per_atom + 5*atom->improper_per_atom;
+
+  while (nlocal + nrecv/elements >= nmax) grow(0);
+
   if (space == Host) {
     k_count.h_view(0) = nlocal;
     AtomVecMolecularKokkos_UnpackExchangeFunctor<LMPHostType>
diff --git a/src/KOKKOS/atom_vec_sphere_kokkos.cpp b/src/KOKKOS/atom_vec_sphere_kokkos.cpp
index 0b722e8563..206d6c832c 100644
--- a/src/KOKKOS/atom_vec_sphere_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_sphere_kokkos.cpp
@@ -2341,6 +2341,8 @@ struct AtomVecSphereKokkos_UnpackExchangeFunctor {
 /* ---------------------------------------------------------------------- */
 
 int AtomVecSphereKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int nrecv,int nlocal,int dim,X_FLOAT lo,X_FLOAT hi,ExecutionSpace space) {
+  while (nlocal + nrecv/16 >= nmax) grow(0);
+
   if (space == Host) {
     k_count.h_view(0) = nlocal;
     AtomVecSphereKokkos_UnpackExchangeFunctor<LMPHostType> f(atomKK,k_buf,k_count,dim,lo,hi);
diff --git a/src/KOKKOS/atom_vec_spin_kokkos.cpp b/src/KOKKOS/atom_vec_spin_kokkos.cpp
index 039c08f31c..7722241756 100644
--- a/src/KOKKOS/atom_vec_spin_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_spin_kokkos.cpp
@@ -863,6 +863,8 @@ struct AtomVecSpinKokkos_UnpackExchangeFunctor {
 int AtomVecSpinKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int nrecv,
                                                 int nlocal,int dim,X_FLOAT lo,X_FLOAT hi,
                                                 ExecutionSpace space) {
+  while (nlocal + nrecv/15 >= nmax) grow(0);
+
   if(space == Host) {
     k_count.h_view(0) = nlocal;
     AtomVecSpinKokkos_UnpackExchangeFunctor<LMPHostType> f(atomKK,k_buf,k_count,dim,lo,hi);

From 778d59fa6ba3d6471dff2fd281a4d2f148465bdd Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 29 Jun 2022 05:19:10 -0400
Subject: [PATCH 109/488] whitespace

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

diff --git a/src/KOKKOS/min_linesearch_kokkos.cpp b/src/KOKKOS/min_linesearch_kokkos.cpp
index cb97a34e50..76ea522fa8 100644
--- a/src/KOKKOS/min_linesearch_kokkos.cpp
+++ b/src/KOKKOS/min_linesearch_kokkos.cpp
@@ -363,7 +363,7 @@ double MinLineSearchKokkos::alpha_step(double alpha, int resetflag)
   // reset to starting point
 
   if (nextra_global) modify->min_step(0.0,hextra);
-  atomKK->k_x.clear_sync_state(); // ignore if host positions modified since 
+  atomKK->k_x.clear_sync_state(); // ignore if host positions modified since
                                   //  device positions will be reset below
   {
     // local variables for lambda capture

From a62fcca7a4ede60661ff1fc4ed9083acd7434cc0 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Tue, 28 Jun 2022 16:19:06 -0600
Subject: [PATCH 110/488] Boolean expression corner case

---
 src/variable.cpp | 6 +++++-
 1 file changed, 5 insertions(+), 1 deletion(-)

diff --git a/src/variable.cpp b/src/variable.cpp
index 7392379017..bcb42f0599 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -4775,7 +4775,7 @@ double Variable::evaluate_boolean(char *str)
           else argstack[nargstack].value = 0.0;
         } else if (opprevious == EQ) {
           if (flag1 != flag2)
-            error->all(FLERR,"Invalid Boolean syntax in if command");
+            error->all(FLERR,"If command boolean comparing string to number");
           if (flag2 == 0) {
             if (value1 == value2) argstack[nargstack].value = 1.0;
             else argstack[nargstack].value = 0.0;
@@ -4845,6 +4845,10 @@ double Variable::evaluate_boolean(char *str)
 
   if (nopstack) error->all(FLERR,"Invalid Boolean syntax in if command");
   if (nargstack != 1) error->all(FLERR,"Invalid Boolean syntax in if command");
+
+  // if flag == 1, Boolean expression was a single string with no operator
+
+  if (argstack[0].flag == 1) return 0.0;
   return argstack[0].value;
 }
 

From 3e5da9b09a438c5ccc617225aeb30ca89a9ae89f Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Tue, 28 Jun 2022 16:37:04 -0600
Subject: [PATCH 111/488] more consistency checks

---
 doc/src/if.rst   | 32 ++++++++++++++++++++------------
 src/variable.cpp | 31 ++++++++++++++++++++-----------
 2 files changed, 40 insertions(+), 23 deletions(-)

diff --git a/doc/src/if.rst b/doc/src/if.rst
index 08ec6f2c3e..2125e2f9a9 100644
--- a/doc/src/if.rst
+++ b/doc/src/if.rst
@@ -156,27 +156,28 @@ and Boolean operators:
 Each A and B is a number or string or a variable reference like $a or
 ${abc}, or A or B can be another Boolean expression.
 
-If a variable is used it can produce a number when evaluated, like an
-:doc:`equal-style variable <variable>`.  Or it can produce a string,
-like an :doc:`index-style variable <variable>`.  For an individual
-Boolean operator, A and B must both be numbers or must both be
-strings.  You cannot compare a number to a string.
+Note that all variables used will be substituted for before the
+Boolean expression in evaluated.  A variable can produce a number,
+like an :doc:`equal-style variable <variable>`.  Or it can produce a
+string, like an :doc:`index-style variable <variable>`.
+
+The Boolean operators "==" and "!=" can operate on a pair or strings
+or numbers.  They cannot compare a number to a string.  All the other
+Boolean operations can only operate on numbers.
 
 Expressions are evaluated left to right and have the usual C-style
 precedence: the unary logical NOT operator "!" has the highest
 precedence, the 4 relational operators "<", "<=", ">", and ">=" are
 next; the two remaining relational operators "==" and "!=" are next;
 then the logical AND operator "&&"; and finally the logical OR
-operator "\|\|" and logical XOR (exclusive or) operator "\|\^" have the
-lowest precedence.  Parenthesis can be used to group one or more
+operator "\|\|" and logical XOR (exclusive or) operator "\|\^" have
+the lowest precedence.  Parenthesis can be used to group one or more
 portions of an expression and/or enforce a different order of
 evaluation than what would occur with the default precedence.
 
 When the 6 relational operators (first 6 in list above) compare 2
 numbers, they return either a 1.0 or 0.0 depending on whether the
-relationship between A and B is TRUE or FALSE.  When the 6 relational
-operators compare 2 strings, they also return a 1.0 or 0.0 for TRUE or
-FALSE, but the comparison is done by the C function strcmp().
+relationship between A and B is TRUE or FALSE.
 
 When the 3 logical operators (last 3 in list above) compare 2 numbers,
 they also return either a 1.0 or 0.0 depending on whether the
@@ -190,8 +191,15 @@ returns 1.0 if its argument is 0.0, else it returns 0.0.  The 3
 logical operators can only be used to operate on numbers, not on
 strings.
 
-The overall Boolean expression produces a TRUE result if the result is
-non-zero.  If the result is zero, the expression result is FALSE.
+The overall Boolean expression produces a TRUE result if the numeric
+result is non-zero.  If the result is zero, the expression result is
+FALSE.
+
+.. note::
+
+   If the Boolean expression is a single numeric value with no Boolean
+   operators, it will be FALSE if the value = 0.0, otherwise TRUE.  If the
+   Boolean expression is a single string, it will always be FALSE.
 
 ----------
 
diff --git a/src/variable.cpp b/src/variable.cpp
index bcb42f0599..9afc4d5c6a 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -4770,12 +4770,14 @@ double Variable::evaluate_boolean(char *str)
         }
 
         if (opprevious == NOT) {
-          if (flag2) error->all(FLERR,"Invalid Boolean syntax in if command");
+          if (flag2) 
+            error->all(FLERR,"If command boolean not cannot operate on string");
           if (value2 == 0.0) argstack[nargstack].value = 1.0;
           else argstack[nargstack].value = 0.0;
+
         } else if (opprevious == EQ) {
           if (flag1 != flag2)
-            error->all(FLERR,"If command boolean comparing string to number");
+            error->all(FLERR,"If command boolean is comparing string to number");
           if (flag2 == 0) {
             if (value1 == value2) argstack[nargstack].value = 1.0;
             else argstack[nargstack].value = 0.0;
@@ -4787,7 +4789,7 @@ double Variable::evaluate_boolean(char *str)
           }
         } else if (opprevious == NE) {
           if (flag1 != flag2)
-            error->all(FLERR,"Invalid Boolean syntax in if command");
+            error->all(FLERR,"If command boolean is comparing string to number");
           if (flag2 == 0) {
             if (value1 != value2) argstack[nargstack].value = 1.0;
             else argstack[nargstack].value = 0.0;
@@ -4797,32 +4799,39 @@ double Variable::evaluate_boolean(char *str)
             delete[] str1;
             delete[] str2;
           }
+
         } else if (opprevious == LT) {
-          if (flag2) error->all(FLERR,"Invalid Boolean syntax in if command");
-          if (value1 < value2) argstack[nargstack].value = 1.0;
+          if (flag1 || flag2) 
+            error->all(FLERR,"If command boolean can only operate on numbers");
           else argstack[nargstack].value = 0.0;
         } else if (opprevious == LE) {
-          if (flag2) error->all(FLERR,"Invalid Boolean syntax in if command");
+          if (flag1 || flag2) 
+            error->all(FLERR,"If command boolean can only operate on numbers");
           if (value1 <= value2) argstack[nargstack].value = 1.0;
           else argstack[nargstack].value = 0.0;
         } else if (opprevious == GT) {
-          if (flag2) error->all(FLERR,"Invalid Boolean syntax in if command");
+          if (flag1 || flag2) 
+            error->all(FLERR,"If command boolean can only operate on numbers");
           if (value1 > value2) argstack[nargstack].value = 1.0;
           else argstack[nargstack].value = 0.0;
         } else if (opprevious == GE) {
-          if (flag2) error->all(FLERR,"Invalid Boolean syntax in if command");
+          if (flag1 || flag2) 
+            error->all(FLERR,"If command boolean can only operate on numbers");
           if (value1 >= value2) argstack[nargstack].value = 1.0;
           else argstack[nargstack].value = 0.0;
         } else if (opprevious == AND) {
-          if (flag2) error->all(FLERR,"Invalid Boolean syntax in if command");
+          if (flag1 || flag2) 
+            error->all(FLERR,"If command boolean can only operate on numbers");
           if (value1 != 0.0 && value2 != 0.0) argstack[nargstack].value = 1.0;
           else argstack[nargstack].value = 0.0;
         } else if (opprevious == OR) {
-          if (flag2) error->all(FLERR,"Invalid Boolean syntax in if command");
+          if (flag1 || flag2) 
+            error->all(FLERR,"If command boolean can only operate on numbers");
           if (value1 != 0.0 || value2 != 0.0) argstack[nargstack].value = 1.0;
           else argstack[nargstack].value = 0.0;
         } else if (opprevious == XOR) {
-          if (flag2) error->all(FLERR,"Invalid Boolean syntax in if command");
+          if (flag1 || flag2) 
+            error->all(FLERR,"If command boolean can only operate on numbers");
           if ((value1 == 0.0 && value2 != 0.0) ||
               (value1 != 0.0 && value2 == 0.0))
             argstack[nargstack].value = 1.0;

From 97e34f06676e82950a6ffdd89de8f19f3719df44 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Tue, 28 Jun 2022 16:38:51 -0600
Subject: [PATCH 112/488] better error strings

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

diff --git a/src/variable.cpp b/src/variable.cpp
index 9afc4d5c6a..502d4d3312 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -4819,6 +4819,7 @@ double Variable::evaluate_boolean(char *str)
             error->all(FLERR,"If command boolean can only operate on numbers");
           if (value1 >= value2) argstack[nargstack].value = 1.0;
           else argstack[nargstack].value = 0.0;
+
         } else if (opprevious == AND) {
           if (flag1 || flag2) 
             error->all(FLERR,"If command boolean can only operate on numbers");

From 20f87e3f1d30cba0531ae972a29e597b3a65d18b Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Wed, 29 Jun 2022 07:49:22 -0600
Subject: [PATCH 113/488] change boolean = single string to an error

---
 doc/src/if.rst   | 5 +++--
 src/variable.cpp | 5 ++++-
 2 files changed, 7 insertions(+), 3 deletions(-)

diff --git a/doc/src/if.rst b/doc/src/if.rst
index 2125e2f9a9..91b001fbdc 100644
--- a/doc/src/if.rst
+++ b/doc/src/if.rst
@@ -198,8 +198,9 @@ FALSE.
 .. note::
 
    If the Boolean expression is a single numeric value with no Boolean
-   operators, it will be FALSE if the value = 0.0, otherwise TRUE.  If the
-   Boolean expression is a single string, it will always be FALSE.
+   operators, it will be FALSE if the value = 0.0, otherwise TRUE.  If
+   the Boolean expression is a single string, an error message will be
+   issued.
 
 ----------
 
diff --git a/src/variable.cpp b/src/variable.cpp
index 502d4d3312..31187f69dc 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -4857,8 +4857,11 @@ double Variable::evaluate_boolean(char *str)
   if (nargstack != 1) error->all(FLERR,"Invalid Boolean syntax in if command");
 
   // if flag == 1, Boolean expression was a single string with no operator
+  // error b/c invalid, only single number with no operator is allowed
+
+  if (argstack[0].flag == 1) 
+    error->all(FLERR,"If command boolean cannot be single string");
 
-  if (argstack[0].flag == 1) return 0.0;
   return argstack[0].value;
 }
 

From 00cc82ac94b95269292e9db701c8c67a9efbdd67 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 29 Jun 2022 12:24:43 -0400
Subject: [PATCH 114/488] update and expand unit tests for if() command boolean
 evaluation

---
 unittest/commands/test_variables.cpp | 24 ++++++++++++++++++++++--
 1 file changed, 22 insertions(+), 2 deletions(-)

diff --git a/unittest/commands/test_variables.cpp b/unittest/commands/test_variables.cpp
index 0533de7329..35bab69c7d 100644
--- a/unittest/commands/test_variables.cpp
+++ b/unittest/commands/test_variables.cpp
@@ -389,6 +389,8 @@ TEST_F(VariableTest, IfCommand)
 {
     BEGIN_HIDE_OUTPUT();
     command("variable one index 1");
+    command("variable two string xx");
+    command("variable three equal 1");
     END_HIDE_OUTPUT();
 
     BEGIN_CAPTURE_OUTPUT();
@@ -444,7 +446,11 @@ TEST_F(VariableTest, IfCommand)
     BEGIN_CAPTURE_OUTPUT();
     command("if x!=x|^a!=b then 'print \"bingo!\"'");
     text = END_CAPTURE_OUTPUT();
+    ASSERT_THAT(text, ContainsRegex(".*bingo!.*"));
 
+    BEGIN_CAPTURE_OUTPUT();
+    command("if (${three}) then 'print \"bingo!\"'");
+    text = END_CAPTURE_OUTPUT();
     ASSERT_THAT(text, ContainsRegex(".*bingo!.*"));
 
     TEST_FAILURE(".*ERROR: Invalid Boolean syntax in if command.*",
@@ -455,8 +461,16 @@ TEST_F(VariableTest, IfCommand)
                  command("if 1a then 'print \"bingo!\"'"););
     TEST_FAILURE(".*ERROR: Invalid Boolean syntax in if command.*",
                  command("if 1=<2 then 'print \"bingo!\"'"););
-    TEST_FAILURE(".*ERROR: Invalid Boolean syntax in if command.*",
+    TEST_FAILURE(".*ERROR: If command boolean is comparing string to number.*",
                  command("if 1!=a then 'print \"bingo!\"'"););
+    TEST_FAILURE(".*ERROR: If command boolean can only operate on numbers.*",
+                 command("if a<b then 'print \"bingo!\"'"););
+    TEST_FAILURE(".*ERROR: If command boolean can only operate on numbers.*",
+                 command("if a>b then 'print \"bingo!\"'"););
+    TEST_FAILURE(".*ERROR: If command boolean can only operate on numbers.*",
+                 command("if a<=b then 'print \"bingo!\"'"););
+    TEST_FAILURE(".*ERROR: If command boolean can only operate on numbers.*",
+                 command("if a<=b then 'print \"bingo!\"'"););
     TEST_FAILURE(".*ERROR: Invalid Boolean syntax in if command.*",
                  command("if 1&<2 then 'print \"bingo!\"'"););
     TEST_FAILURE(".*ERROR: Invalid Boolean syntax in if command.*",
@@ -465,8 +479,14 @@ TEST_F(VariableTest, IfCommand)
                  command("if (1)( then 'print \"bingo!\"'"););
     TEST_FAILURE(".*ERROR: Invalid Boolean syntax in if command.*",
                  command("if (1)1 then 'print \"bingo!\"'"););
-    TEST_FAILURE(".*ERROR: Invalid Boolean syntax in if command.*",
+    TEST_FAILURE(".*ERROR: If command boolean is comparing string to number.*",
                  command("if (v_one==1.0)&&(2>=1) then 'print \"bingo!\"'"););
+    TEST_FAILURE(".*ERROR: If command boolean cannot be single string.*",
+                 command("if (something) then 'print \"bingo!\"'"););
+    TEST_FAILURE(".*ERROR: If command boolean cannot be single string.*",
+                 command("if (v_one) then 'print \"bingo!\"'"););
+    TEST_FAILURE(".*ERROR: If command boolean cannot be single string.*",
+                 command("if (${two}) then 'print \"bingo!\"'"););
 }
 
 TEST_F(VariableTest, NextCommand)

From cd5437a7e23432bd26cf8b1b4bbc9ee8d558a744 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 29 Jun 2022 16:45:11 -0400
Subject: [PATCH 115/488] fix bug in recent bugfix

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

diff --git a/src/variable.cpp b/src/variable.cpp
index 31187f69dc..553397ea1a 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -4803,6 +4803,7 @@ double Variable::evaluate_boolean(char *str)
         } else if (opprevious == LT) {
           if (flag1 || flag2) 
             error->all(FLERR,"If command boolean can only operate on numbers");
+          if (value1 < value2) argstack[nargstack].value = 1.0;
           else argstack[nargstack].value = 0.0;
         } else if (opprevious == LE) {
           if (flag1 || flag2) 

From 85e556ac8ff22ce983a63d58fcd5c13396753542 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 29 Jun 2022 16:45:28 -0400
Subject: [PATCH 116/488] add more unit tests for boolean expressions

---
 unittest/commands/test_variables.cpp | 25 +++++++++++++++++++++++++
 1 file changed, 25 insertions(+)

diff --git a/unittest/commands/test_variables.cpp b/unittest/commands/test_variables.cpp
index 35bab69c7d..29b985927d 100644
--- a/unittest/commands/test_variables.cpp
+++ b/unittest/commands/test_variables.cpp
@@ -403,11 +403,36 @@ TEST_F(VariableTest, IfCommand)
     text = END_CAPTURE_OUTPUT();
     ASSERT_THAT(text, ContainsRegex(".*nope\?.*"));
 
+    BEGIN_CAPTURE_OUTPUT();
+    command("if 0<1 then 'print \"bingo!\"'");
+    text = END_CAPTURE_OUTPUT();
+    ASSERT_THAT(text, ContainsRegex(".*bingo!.*"));
+
+    BEGIN_CAPTURE_OUTPUT();
+    command("if 2<1 then 'print \"bingo!\"' else 'print \"nope?\"'");
+    text = END_CAPTURE_OUTPUT();
+    ASSERT_THAT(text, ContainsRegex(".*nope\?.*"));
+
     BEGIN_CAPTURE_OUTPUT();
     command("if (1<=0) then 'print \"bingo!\"' else 'print \"nope?\"'");
     text = END_CAPTURE_OUTPUT();
     ASSERT_THAT(text, ContainsRegex(".*nope\?.*"));
 
+    BEGIN_CAPTURE_OUTPUT();
+    command("if (0<=0) then 'print \"bingo!\"' else 'print \"nope?\"'");
+    text = END_CAPTURE_OUTPUT();
+    ASSERT_THAT(text, ContainsRegex(".*bingo!.*"));
+
+    BEGIN_CAPTURE_OUTPUT();
+    command("if (0>=1) then 'print \"bingo!\"' else 'print \"nope?\"'");
+    text = END_CAPTURE_OUTPUT();
+    ASSERT_THAT(text, ContainsRegex(".*nope\?.*"));
+
+    BEGIN_CAPTURE_OUTPUT();
+    command("if (1>=1) then 'print \"bingo!\"' else 'print \"nope?\"'");
+    text = END_CAPTURE_OUTPUT();
+    ASSERT_THAT(text, ContainsRegex(".*bingo!.*"));
+
     BEGIN_CAPTURE_OUTPUT();
     command("if (-1.0e-1<0.0E+0)|^(1<0) then 'print \"bingo!\"'");
     text = END_CAPTURE_OUTPUT();

From 41140149ea9e14648236fdcfd092085b435c219a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 29 Jun 2022 17:06:11 -0400
Subject: [PATCH 117/488] whitespace

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

diff --git a/src/variable.cpp b/src/variable.cpp
index 553397ea1a..878066f466 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -4770,7 +4770,7 @@ double Variable::evaluate_boolean(char *str)
         }
 
         if (opprevious == NOT) {
-          if (flag2) 
+          if (flag2)
             error->all(FLERR,"If command boolean not cannot operate on string");
           if (value2 == 0.0) argstack[nargstack].value = 1.0;
           else argstack[nargstack].value = 0.0;
@@ -4801,38 +4801,38 @@ double Variable::evaluate_boolean(char *str)
           }
 
         } else if (opprevious == LT) {
-          if (flag1 || flag2) 
+          if (flag1 || flag2)
             error->all(FLERR,"If command boolean can only operate on numbers");
           if (value1 < value2) argstack[nargstack].value = 1.0;
           else argstack[nargstack].value = 0.0;
         } else if (opprevious == LE) {
-          if (flag1 || flag2) 
+          if (flag1 || flag2)
             error->all(FLERR,"If command boolean can only operate on numbers");
           if (value1 <= value2) argstack[nargstack].value = 1.0;
           else argstack[nargstack].value = 0.0;
         } else if (opprevious == GT) {
-          if (flag1 || flag2) 
+          if (flag1 || flag2)
             error->all(FLERR,"If command boolean can only operate on numbers");
           if (value1 > value2) argstack[nargstack].value = 1.0;
           else argstack[nargstack].value = 0.0;
         } else if (opprevious == GE) {
-          if (flag1 || flag2) 
+          if (flag1 || flag2)
             error->all(FLERR,"If command boolean can only operate on numbers");
           if (value1 >= value2) argstack[nargstack].value = 1.0;
           else argstack[nargstack].value = 0.0;
 
         } else if (opprevious == AND) {
-          if (flag1 || flag2) 
+          if (flag1 || flag2)
             error->all(FLERR,"If command boolean can only operate on numbers");
           if (value1 != 0.0 && value2 != 0.0) argstack[nargstack].value = 1.0;
           else argstack[nargstack].value = 0.0;
         } else if (opprevious == OR) {
-          if (flag1 || flag2) 
+          if (flag1 || flag2)
             error->all(FLERR,"If command boolean can only operate on numbers");
           if (value1 != 0.0 || value2 != 0.0) argstack[nargstack].value = 1.0;
           else argstack[nargstack].value = 0.0;
         } else if (opprevious == XOR) {
-          if (flag1 || flag2) 
+          if (flag1 || flag2)
             error->all(FLERR,"If command boolean can only operate on numbers");
           if ((value1 == 0.0 && value2 != 0.0) ||
               (value1 != 0.0 && value2 == 0.0))
@@ -4860,7 +4860,7 @@ double Variable::evaluate_boolean(char *str)
   // if flag == 1, Boolean expression was a single string with no operator
   // error b/c invalid, only single number with no operator is allowed
 
-  if (argstack[0].flag == 1) 
+  if (argstack[0].flag == 1)
     error->all(FLERR,"If command boolean cannot be single string");
 
   return argstack[0].value;

From 52b2e4f36452e869934c89c2628cd0f4dbd8a248 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 29 Jun 2022 17:44:29 -0400
Subject: [PATCH 118/488] add Update 1 string to version info

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

diff --git a/src/version.h b/src/version.h
index 4b95d1c910..d8a3260c00 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1,2 @@
 #define LAMMPS_VERSION "23 Jun 2022"
+#define LAMMPS_UPDATE "Update 1"

From 8d0f9695d27e2924660d90e43bef994ed1f0e226 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 30 Jun 2022 11:00:36 -0400
Subject: [PATCH 119/488] update googletest to version 1.12.1

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

diff --git a/unittest/CMakeLists.txt b/unittest/CMakeLists.txt
index a015ee6856..28b3e1c1cd 100644
--- a/unittest/CMakeLists.txt
+++ b/unittest/CMakeLists.txt
@@ -5,8 +5,8 @@
 ########################################
 # download and build googletest framework
 message(STATUS "Downloading and building googletest framework")
-set(GTEST_URL "https://github.com/google/googletest/archive/8d51dc50eb7e7698427fed81b85edad0e032112e.tar.gz" CACHE STRING "URL of googletest source")
-set(GTEST_MD5 "bc33f94adf48a91051dc195077f7e8dc" CACHE STRING "MD5 sum for googletest source")
+set(GTEST_URL "https://github.com/google/googletest/archive/release-1.12.1.tar.gz" CACHE STRING "URL of googletest source")
+set(GTEST_MD5 "e82199374acdfda3f425331028eb4e2a" CACHE STRING "MD5 sum for googletest source")
 mark_as_advanced(GTEST_URL)
 mark_as_advanced(GTEST_MD5)
 set(gtest_force_shared_crt ON CACHE BOOL "" FORCE)

From d7804e3770f76e7087aa108ad30f65cdde78165d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 30 Jun 2022 23:53:57 -0400
Subject: [PATCH 120/488] MPI may need to include multiple folders (e.g. on
 Ubuntu with OpenMPI)

---
 cmake/Modules/Packages/ML-HDNNP.cmake | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/cmake/Modules/Packages/ML-HDNNP.cmake b/cmake/Modules/Packages/ML-HDNNP.cmake
index f52d7ca6f3..71f024aedd 100644
--- a/cmake/Modules/Packages/ML-HDNNP.cmake
+++ b/cmake/Modules/Packages/ML-HDNNP.cmake
@@ -44,7 +44,9 @@ if(DOWNLOAD_N2P2)
   else()
     # get path to MPI include directory
     get_target_property(N2P2_MPI_INCLUDE MPI::MPI_CXX INTERFACE_INCLUDE_DIRECTORIES)
-    set(N2P2_PROJECT_OPTIONS "-I${N2P2_MPI_INCLUDE}")
+    foreach (_INCL ${N2P2_MPI_INCLUDE})
+      set(N2P2_PROJECT_OPTIONS "${N2P2_PROJECT_OPTIONS} -I${_INCL}")
+    endforeach()
   endif()
 
   # prefer GNU make, if available. N2P2 lib seems to need it.

From e7b36c7b90f3e032f5a874c8696ac13f5debdb55 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 1 Jul 2022 05:49:07 -0400
Subject: [PATCH 121/488] make certain to switch to the expected source folder
 when building n2p2 lib

---
 cmake/Modules/Packages/ML-HDNNP.cmake | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/cmake/Modules/Packages/ML-HDNNP.cmake b/cmake/Modules/Packages/ML-HDNNP.cmake
index 71f024aedd..f71d08f3ab 100644
--- a/cmake/Modules/Packages/ML-HDNNP.cmake
+++ b/cmake/Modules/Packages/ML-HDNNP.cmake
@@ -77,7 +77,7 @@ if(DOWNLOAD_N2P2)
     UPDATE_COMMAND ""
     CONFIGURE_COMMAND ""
     PATCH_COMMAND sed -i -e "s/\\(MPI_\\(P\\|Unp\\)ack(\\)/\\1(void *) /" src/libnnpif/LAMMPS/InterfaceLammps.cpp
-    BUILD_COMMAND ${N2P2_MAKE} -f makefile libnnpif ${N2P2_BUILD_OPTIONS}
+    BUILD_COMMAND ${N2P2_MAKE} -C <SOURCE_DIR>/src -f makefile libnnpif ${N2P2_BUILD_OPTIONS}
     BUILD_ALWAYS YES
     INSTALL_COMMAND ""
     BUILD_IN_SOURCE 1

From 8bb1880c9d680393ca05e67c15662ab2b1edad25 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Thu, 30 Jun 2022 17:27:17 -0600
Subject: [PATCH 122/488] Fixed temperature in argon GK example

---
 doc/src/Howto_viscosity.rst | 16 ++++++++++------
 1 file changed, 10 insertions(+), 6 deletions(-)

diff --git a/doc/src/Howto_viscosity.rst b/doc/src/Howto_viscosity.rst
index 5cabf63de3..94be9589e0 100644
--- a/doc/src/Howto_viscosity.rst
+++ b/doc/src/Howto_viscosity.rst
@@ -65,10 +65,11 @@ liquid Ar via the GK formalism:
 
 .. code-block:: LAMMPS
 
-   # Sample LAMMPS input script for viscosity of liquid Ar
+# Sample LAMMPS input script for viscosity of liquid Ar
 
    units       real
-   variable    T equal 86.4956
+   variable    T equal 200.0       # run temperature
+   variable    Tinit equal 250.0   # equilibration temperature
    variable    V equal vol
    variable    dt equal 4.0
    variable    p equal 400     # correlation length
@@ -99,12 +100,14 @@ liquid Ar via the GK formalism:
 
    # equilibration and thermalization
 
-   velocity     all create $T 102486 mom yes rot yes dist gaussian
-   fix          NVT all nvt temp $T $T 10 drag 0.2
+   velocity     all create ${Tinit} 102486 mom yes rot yes dist gaussian
+   fix          NVT all nvt temp ${Tinit} ${Tinit} 10 drag 0.2
    run          8000
 
    # viscosity calculation, switch to NVE if desired
 
+   velocity     all create $T 102486 mom yes rot yes dist gaussian
+   #fix          NVT all nvt temp $T $T 10 drag 0.2
    #unfix       NVT
    #fix         NVE all nve
 
@@ -113,12 +116,13 @@ liquid Ar via the GK formalism:
    variable     pxz equal pxz
    variable     pyz equal pyz
    fix          SS all ave/correlate $s $p $d &
-                v_pxy v_pxz v_pyz type auto file S0St.dat ave running
+   v_pxy v_pxz v_pyz type auto file S0St.dat ave running
    variable     scale equal ${convert}/(${kB}*$T)*$V*$s*${dt}
    variable     v11 equal trap(f_SS[3])*${scale}
    variable     v22 equal trap(f_SS[4])*${scale}
    variable     v33 equal trap(f_SS[5])*${scale}
-   thermo_style custom step temp press v_pxy v_pxz v_pyz v_v11 v_v22 v_v33
+   compute msd all msd com yes
+   thermo_style custom step temp press v_pxy v_pxz v_pyz v_v11 v_v22 v_v33 c_msd[*]
    run          100000
    variable     v equal (v_v11+v_v22+v_v33)/3.0
    variable     ndens equal count(all)/vol

From 78b22a64aa5c044d6dc4a1dcfa0258cbbf16d46e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 1 Jul 2022 09:26:23 -0400
Subject: [PATCH 123/488] formatting corrections and minor tweaks to the Argon
 viscosity howto

---
 doc/src/Howto_viscosity.rst | 17 ++++++++---------
 1 file changed, 8 insertions(+), 9 deletions(-)

diff --git a/doc/src/Howto_viscosity.rst b/doc/src/Howto_viscosity.rst
index 94be9589e0..3c97628179 100644
--- a/doc/src/Howto_viscosity.rst
+++ b/doc/src/Howto_viscosity.rst
@@ -65,7 +65,7 @@ liquid Ar via the GK formalism:
 
 .. code-block:: LAMMPS
 
-# Sample LAMMPS input script for viscosity of liquid Ar
+   # Sample LAMMPS input script for viscosity of liquid Ar
 
    units       real
    variable    T equal 200.0       # run temperature
@@ -107,7 +107,7 @@ liquid Ar via the GK formalism:
    # viscosity calculation, switch to NVE if desired
 
    velocity     all create $T 102486 mom yes rot yes dist gaussian
-   #fix          NVT all nvt temp $T $T 10 drag 0.2
+   fix          NVT all nvt temp $T $T 10 drag 0.2
    #unfix       NVT
    #fix         NVE all nve
 
@@ -116,17 +116,16 @@ liquid Ar via the GK formalism:
    variable     pxz equal pxz
    variable     pyz equal pyz
    fix          SS all ave/correlate $s $p $d &
-   v_pxy v_pxz v_pyz type auto file S0St.dat ave running
+                v_pxy v_pxz v_pyz type auto file S0St.dat ave running
    variable     scale equal ${convert}/(${kB}*$T)*$V*$s*${dt}
    variable     v11 equal trap(f_SS[3])*${scale}
    variable     v22 equal trap(f_SS[4])*${scale}
    variable     v33 equal trap(f_SS[5])*${scale}
-   compute msd all msd com yes
-   thermo_style custom step temp press v_pxy v_pxz v_pyz v_v11 v_v22 v_v33 c_msd[*]
+   thermo_style custom step temp press v_pxy v_pxz v_pyz v_v11 v_v22 v_v33
    run          100000
    variable     v equal (v_v11+v_v22+v_v33)/3.0
    variable     ndens equal count(all)/vol
-   print        "average viscosity: $v [Pa.s] @ $T K, ${ndens} /A^3"
+   print        "average viscosity: $v [Pa.s] @ $T K, ${ndens} atoms/A^3"
 
 The fifth method is related to the above Green-Kubo method,
 but uses the Einstein formulation, analogous to the Einstein
@@ -135,9 +134,9 @@ time-integrated momentum fluxes play the role of Cartesian
 coordinates, whose mean-square displacement increases linearly
 with time at sufficiently long times.
 
-The sixth is periodic perturbation method. It is also a non-equilibrium MD method.
-However, instead of measure the momentum flux in response of applied velocity gradient,
-it measures the velocity profile in response of applied stress.
+The sixth is the periodic perturbation method, which is also a non-equilibrium MD method.
+However, instead of measuring the momentum flux in response to an applied velocity gradient,
+it measures the velocity profile in response to applied stress.
 A cosine-shaped periodic acceleration is added to the system via the
 :doc:`fix accelerate/cos <fix_accelerate_cos>` command,
 and the :doc:`compute viscosity/cos<compute_viscosity_cos>` command is used to monitor the

From f2910b1d9cc52870f34f43e24a5faa085fd20aa4 Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Fri, 1 Jul 2022 13:17:50 -0600
Subject: [PATCH 124/488] Update Kokkos library in LAMMPS to v3.6.1

---
 lib/kokkos/CHANGELOG.md                       | 16 ++++
 lib/kokkos/CMakeLists.txt                     |  2 +-
 lib/kokkos/Makefile.kokkos                    |  2 +-
 lib/kokkos/algorithms/src/Kokkos_Sort.hpp     | 79 ++++++++-----------
 lib/kokkos/algorithms/unit_tests/TestSort.hpp | 58 ++++++++++++++
 .../containers/src/Kokkos_ScatterView.hpp     | 40 +---------
 lib/kokkos/containers/src/Kokkos_Vector.hpp   | 18 ++---
 .../containers/unit_tests/TestVector.hpp      | 17 ++++
 lib/kokkos/core/src/CMakeLists.txt            |  1 +
 .../core/src/Cuda/Kokkos_Cuda_Instance.cpp    |  9 +++
 lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp |  2 +-
 .../core/src/HIP/Kokkos_HIP_Instance.cpp      |  4 +-
 .../core/src/HIP/Kokkos_HIP_KernelLaunch.hpp  |  2 +
 lib/kokkos/core/src/HIP/Kokkos_HIP_Locks.cpp  |  3 +-
 lib/kokkos/core/src/HIP/Kokkos_HIP_Space.cpp  |  9 +++
 lib/kokkos/core/src/HPX/Kokkos_HPX.cpp        |  9 +++
 lib/kokkos/core/src/Kokkos_Cuda.hpp           |  1 +
 lib/kokkos/core/src/Kokkos_HIP_Space.hpp      |  3 +
 lib/kokkos/core/src/Kokkos_HPX.hpp            |  1 +
 lib/kokkos/core/src/Kokkos_OpenMP.hpp         |  1 +
 lib/kokkos/core/src/Kokkos_OpenMPTarget.hpp   |  3 +
 lib/kokkos/core/src/Kokkos_SYCL.hpp           |  3 +
 lib/kokkos/core/src/Kokkos_Serial.hpp         |  1 +
 lib/kokkos/core/src/Kokkos_Threads.hpp        |  1 +
 .../core/src/OpenMP/Kokkos_OpenMP_Exec.cpp    | 14 +++-
 .../core/src/OpenMP/Kokkos_OpenMP_Exec.hpp    | 10 ++-
 .../core/src/SYCL/Kokkos_SYCL_Instance.hpp    |  2 +-
 .../core/src/Threads/Kokkos_ThreadsExec.cpp   | 74 ++++++++++++++---
 .../core/src/Threads/Kokkos_ThreadsExec.hpp   |  5 +-
 .../src/impl/Kokkos_Profiling_Interface.hpp   |  7 +-
 lib/kokkos/core/src/impl/Kokkos_Serial.cpp    |  9 +++
 .../core/src/impl/Kokkos_ViewMapping.hpp      | 59 +++++++-------
 .../core/src/impl/Kokkos_ViewTracker.hpp      |  2 +
 lib/kokkos/core/unit_test/TestViewAPI.hpp     | 14 ++++
 lib/kokkos/core/unit_test/TestViewAPI_e.hpp   | 29 +++++++
 .../unit_test/tools/TestEventCorrectness.hpp  | 15 ++--
 lib/kokkos/master_history.txt                 |  1 +
 37 files changed, 363 insertions(+), 163 deletions(-)

diff --git a/lib/kokkos/CHANGELOG.md b/lib/kokkos/CHANGELOG.md
index dfbe22edde..a908507704 100644
--- a/lib/kokkos/CHANGELOG.md
+++ b/lib/kokkos/CHANGELOG.md
@@ -1,5 +1,21 @@
 # Change Log
 
+## [3.6.01](https://github.com/kokkos/kokkos/tree/3.6.01) (2022-05-23)
+[Full Changelog](https://github.com/kokkos/kokkos/compare/3.6.00...3.6.01)
+
+### Bug Fixes:
+- Fix Threads: Fix serial resizing scratch space (3.6.01 cherry-pick) [\#5109](https://github.com/kokkos/kokkos/pull/5109)
+- Fix ScatterMin/ScatterMax to use proper atomics (3.6.01 cherry-pick) [\#5046](https://github.com/kokkos/kokkos/pull/5046)
+- Fix allocating large Views [\#4907](https://github.com/kokkos/kokkos/pull/4907)
+- Fix bounds errors with Kokkos::sort [\#4980](https://github.com/kokkos/kokkos/pull/4980)
+- Fix HIP version when printing the configuration [\#4872](https://github.com/kokkos/kokkos/pull/4872)
+- Fixed `_CUDA_ARCH__` to `__CUDA_ARCH__` for CUDA LDG [\#4893](https://github.com/kokkos/kokkos/pull/4893)
+- Fixed an incorrect struct initialization [\#5028](https://github.com/kokkos/kokkos/pull/5028)
+- Fix racing condition in `HIPParallelLaunch` [\#5008](https://github.com/kokkos/kokkos/pull/5008)
+- Avoid deprecation warnings with `OpenMPExec::validate_partition` [\#4982](https://github.com/kokkos/kokkos/pull/4982)
+- Make View self-assignment not produce double-free [\#5024](https://github.com/kokkos/kokkos/pull/5024)
+
+
 ## [3.6.00](https://github.com/kokkos/kokkos/tree/3.6.00) (2022-02-18)
 [Full Changelog](https://github.com/kokkos/kokkos/compare/3.5.00...3.6.00)
 
diff --git a/lib/kokkos/CMakeLists.txt b/lib/kokkos/CMakeLists.txt
index e1c6893725..b0a54118a0 100644
--- a/lib/kokkos/CMakeLists.txt
+++ b/lib/kokkos/CMakeLists.txt
@@ -136,7 +136,7 @@ ENDIF()
 
 set(Kokkos_VERSION_MAJOR 3)
 set(Kokkos_VERSION_MINOR 6)
-set(Kokkos_VERSION_PATCH 00)
+set(Kokkos_VERSION_PATCH 01)
 set(Kokkos_VERSION "${Kokkos_VERSION_MAJOR}.${Kokkos_VERSION_MINOR}.${Kokkos_VERSION_PATCH}")
 math(EXPR KOKKOS_VERSION "${Kokkos_VERSION_MAJOR} * 10000 + ${Kokkos_VERSION_MINOR} * 100 + ${Kokkos_VERSION_PATCH}")
 
diff --git a/lib/kokkos/Makefile.kokkos b/lib/kokkos/Makefile.kokkos
index aa5f7c98f8..755831452b 100644
--- a/lib/kokkos/Makefile.kokkos
+++ b/lib/kokkos/Makefile.kokkos
@@ -12,7 +12,7 @@ endif
 
 KOKKOS_VERSION_MAJOR = 3
 KOKKOS_VERSION_MINOR = 6
-KOKKOS_VERSION_PATCH = 00
+KOKKOS_VERSION_PATCH = 01
 KOKKOS_VERSION = $(shell echo $(KOKKOS_VERSION_MAJOR)*10000+$(KOKKOS_VERSION_MINOR)*100+$(KOKKOS_VERSION_PATCH) | bc)
 
 # Options: Cuda,HIP,SYCL,OpenMPTarget,OpenMP,Threads,Serial
diff --git a/lib/kokkos/algorithms/src/Kokkos_Sort.hpp b/lib/kokkos/algorithms/src/Kokkos_Sort.hpp
index cde5e6857e..ce97de9b7d 100644
--- a/lib/kokkos/algorithms/src/Kokkos_Sort.hpp
+++ b/lib/kokkos/algorithms/src/Kokkos_Sort.hpp
@@ -422,54 +422,34 @@ class BinSort {
 
 template <class KeyViewType>
 struct BinOp1D {
-  int max_bins_;
-  double mul_;
-  typename KeyViewType::const_value_type range_;
-  typename KeyViewType::const_value_type min_;
+  int max_bins_ = {};
+  double mul_   = {};
+  double min_   = {};
 
-  BinOp1D()
-      : max_bins_(0),
-        mul_(0.0),
-        range_(typename KeyViewType::const_value_type()),
-        min_(typename KeyViewType::const_value_type()) {}
+  BinOp1D() = default;
 
   // Construct BinOp with number of bins, minimum value and maxuimum value
   BinOp1D(int max_bins__, typename KeyViewType::const_value_type min,
           typename KeyViewType::const_value_type max)
       : max_bins_(max_bins__ + 1),
-        // Cast to int64_t to avoid possible overflow when using integer
-        mul_(std::is_integral<typename KeyViewType::const_value_type>::value
-                 ? 1.0 * max_bins__ / (int64_t(max) - int64_t(min))
-                 : 1.0 * max_bins__ / (max - min)),
-        range_(max - min),
-        min_(min) {
+        // Cast to double to avoid possible overflow when using integer
+        mul_(static_cast<double>(max_bins__) /
+             (static_cast<double>(max) - static_cast<double>(min))),
+        min_(static_cast<double>(min)) {
     // For integral types the number of bins may be larger than the range
     // in which case we can exactly have one unique value per bin
     // and then don't need to sort bins.
     if (std::is_integral<typename KeyViewType::const_value_type>::value &&
-        static_cast<uint64_t>(range_) <= static_cast<uint64_t>(max_bins__)) {
+        (static_cast<double>(max) - static_cast<double>(min)) <=
+            static_cast<double>(max_bins__)) {
       mul_ = 1.;
     }
   }
 
   // Determine bin index from key value
-  template <
-      class ViewType,
-      std::enable_if_t<!std::is_integral<typename ViewType::value_type>::value,
-                       bool> = true>
+  template <class ViewType>
   KOKKOS_INLINE_FUNCTION int bin(ViewType& keys, const int& i) const {
-    return int(mul_ * (keys(i) - min_));
-  }
-
-  // Determine bin index from key value
-  template <
-      class ViewType,
-      std::enable_if_t<std::is_integral<typename ViewType::value_type>::value,
-                       bool> = true>
-  KOKKOS_INLINE_FUNCTION int bin(ViewType& keys, const int& i) const {
-    // The cast to int64_t is necessary because otherwise HIP returns the wrong
-    // result.
-    return int(mul_ * (int64_t(keys(i)) - int64_t(min_)));
+    return static_cast<int>(mul_ * (static_cast<double>(keys(i)) - min_));
   }
 
   // Return maximum bin index + 1
@@ -486,10 +466,9 @@ struct BinOp1D {
 
 template <class KeyViewType>
 struct BinOp3D {
-  int max_bins_[3];
-  double mul_[3];
-  typename KeyViewType::non_const_value_type range_[3];
-  typename KeyViewType::non_const_value_type min_[3];
+  int max_bins_[3] = {};
+  double mul_[3]   = {};
+  double min_[3]   = {};
 
   BinOp3D() = default;
 
@@ -498,15 +477,15 @@ struct BinOp3D {
     max_bins_[0] = max_bins__[0];
     max_bins_[1] = max_bins__[1];
     max_bins_[2] = max_bins__[2];
-    mul_[0]      = 1.0 * max_bins__[0] / (max[0] - min[0]);
-    mul_[1]      = 1.0 * max_bins__[1] / (max[1] - min[1]);
-    mul_[2]      = 1.0 * max_bins__[2] / (max[2] - min[2]);
-    range_[0]    = max[0] - min[0];
-    range_[1]    = max[1] - min[1];
-    range_[2]    = max[2] - min[2];
-    min_[0]      = min[0];
-    min_[1]      = min[1];
-    min_[2]      = min[2];
+    mul_[0]      = static_cast<double>(max_bins__[0]) /
+              (static_cast<double>(max[0]) - static_cast<double>(min[0]));
+    mul_[1] = static_cast<double>(max_bins__[1]) /
+              (static_cast<double>(max[1]) - static_cast<double>(min[1]));
+    mul_[2] = static_cast<double>(max_bins__[2]) /
+              (static_cast<double>(max[2]) - static_cast<double>(min[2]));
+    min_[0] = static_cast<double>(min[0]);
+    min_[1] = static_cast<double>(min[1]);
+    min_[2] = static_cast<double>(min[2]);
   }
 
   template <class ViewType>
@@ -596,9 +575,9 @@ std::enable_if_t<Kokkos::is_execution_space<ExecutionSpace>::value> sort(
   // TODO: figure out better max_bins then this ...
   int64_t max_bins = view.extent(0) / 2;
   if (std::is_integral<typename ViewType::non_const_value_type>::value) {
-    // Cast to int64_t to avoid possible overflow when using integer
-    int64_t const max_val = result.max_val;
-    int64_t const min_val = result.min_val;
+    // Cast to double to avoid possible overflow when using integer
+    auto const max_val = static_cast<double>(result.max_val);
+    auto const min_val = static_cast<double>(result.min_val);
     // using 10M as the cutoff for special behavior (roughly 40MB for the count
     // array)
     if ((max_val - min_val) < 10000000) {
@@ -606,6 +585,10 @@ std::enable_if_t<Kokkos::is_execution_space<ExecutionSpace>::value> sort(
       sort_in_bins = false;
     }
   }
+  if (std::is_floating_point<typename ViewType::non_const_value_type>::value) {
+    KOKKOS_ASSERT(std::isfinite(static_cast<double>(result.max_val) -
+                                static_cast<double>(result.min_val)));
+  }
 
   BinSort<ViewType, CompType> bin_sort(
       view, CompType(max_bins, result.min_val, result.max_val), sort_in_bins);
diff --git a/lib/kokkos/algorithms/unit_tests/TestSort.hpp b/lib/kokkos/algorithms/unit_tests/TestSort.hpp
index a03847f2b2..9108731c15 100644
--- a/lib/kokkos/algorithms/unit_tests/TestSort.hpp
+++ b/lib/kokkos/algorithms/unit_tests/TestSort.hpp
@@ -353,6 +353,55 @@ void test_issue_1160_impl() {
   }
 }
 
+template <class ExecutionSpace>
+void test_issue_4978_impl() {
+  Kokkos::View<long long*, ExecutionSpace> element_("element", 9);
+
+  auto h_element = Kokkos::create_mirror_view(element_);
+
+  h_element(0) = LLONG_MIN;
+  h_element(1) = 0;
+  h_element(2) = 3;
+  h_element(3) = 2;
+  h_element(4) = 1;
+  h_element(5) = 3;
+  h_element(6) = 6;
+  h_element(7) = 4;
+  h_element(8) = 3;
+
+  ExecutionSpace exec;
+  Kokkos::deep_copy(exec, element_, h_element);
+
+  Kokkos::sort(exec, element_);
+
+  Kokkos::deep_copy(exec, h_element, element_);
+  exec.fence();
+
+  ASSERT_EQ(h_element(0), LLONG_MIN);
+  ASSERT_EQ(h_element(1), 0);
+  ASSERT_EQ(h_element(2), 1);
+  ASSERT_EQ(h_element(3), 2);
+  ASSERT_EQ(h_element(4), 3);
+  ASSERT_EQ(h_element(5), 3);
+  ASSERT_EQ(h_element(6), 3);
+  ASSERT_EQ(h_element(7), 4);
+  ASSERT_EQ(h_element(8), 6);
+}
+
+template <class ExecutionSpace, class T>
+void test_sort_integer_overflow() {
+  // array with two extrema in reverse order to expose integer overflow bug in
+  // bin calculation
+  T a[2]  = {Kokkos::Experimental::finite_max<T>::value,
+            Kokkos::Experimental::finite_min<T>::value};
+  auto vd = Kokkos::create_mirror_view_and_copy(
+      ExecutionSpace(), Kokkos::View<T[2], Kokkos::HostSpace>(a));
+  Kokkos::sort(vd, /*force using Kokkos bin sort*/ true);
+  auto vh = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), vd);
+  EXPECT_TRUE(std::is_sorted(vh.data(), vh.data() + 2))
+      << "view (" << vh[0] << ", " << vh[1] << ") is not sorted";
+}
+
 //----------------------------------------------------------------------------
 
 template <class ExecutionSpace, typename KeyType>
@@ -376,6 +425,11 @@ void test_issue_1160_sort() {
   test_issue_1160_impl<ExecutionSpace>();
 }
 
+template <class ExecutionSpace>
+void test_issue_4978_sort() {
+  test_issue_4978_impl<ExecutionSpace>();
+}
+
 template <class ExecutionSpace, typename KeyType>
 void test_sort(unsigned int N) {
   test_1D_sort<ExecutionSpace, KeyType>(N);
@@ -385,6 +439,10 @@ void test_sort(unsigned int N) {
   test_dynamic_view_sort<ExecutionSpace, KeyType>(N);
 #endif
   test_issue_1160_sort<ExecutionSpace>();
+  test_issue_4978_sort<ExecutionSpace>();
+  test_sort_integer_overflow<ExecutionSpace, long long>();
+  test_sort_integer_overflow<ExecutionSpace, unsigned long long>();
+  test_sort_integer_overflow<ExecutionSpace, int>();
 }
 }  // namespace Impl
 }  // namespace Test
diff --git a/lib/kokkos/containers/src/Kokkos_ScatterView.hpp b/lib/kokkos/containers/src/Kokkos_ScatterView.hpp
index 024b4618a4..e4dd9531fc 100644
--- a/lib/kokkos/containers/src/Kokkos_ScatterView.hpp
+++ b/lib/kokkos/containers/src/Kokkos_ScatterView.hpp
@@ -369,18 +369,6 @@ struct ScatterValue<ValueType, Kokkos::Experimental::ScatterProd, DeviceType,
     Kokkos::atomic_div(&value, rhs);
   }
 
-  KOKKOS_FORCEINLINE_FUNCTION
-  void atomic_prod(ValueType& dest, const ValueType& src) const {
-    bool success = false;
-    while (!success) {
-      ValueType dest_old = dest;
-      ValueType dest_new = dest_old * src;
-      dest_new =
-          Kokkos::atomic_compare_exchange<ValueType>(&dest, dest_old, dest_new);
-      success = ((dest_new - dest_old) / dest_old <= 1e-15);
-    }
-  }
-
   KOKKOS_INLINE_FUNCTION
   void join(ValueType& dest, const ValueType& src) const {
     atomic_prod(&dest, src);
@@ -440,21 +428,9 @@ struct ScatterValue<ValueType, Kokkos::Experimental::ScatterMin, DeviceType,
   KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ScatterValue&& other)
       : value(other.value) {}
 
-  KOKKOS_FORCEINLINE_FUNCTION
-  void atomic_min(ValueType& dest, const ValueType& src) const {
-    bool success = false;
-    while (!success) {
-      ValueType dest_old = dest;
-      ValueType dest_new = (dest_old > src) ? src : dest_old;
-      dest_new =
-          Kokkos::atomic_compare_exchange<ValueType>(&dest, dest_old, dest_new);
-      success = ((dest_new - dest_old) / dest_old <= 1e-15);
-    }
-  }
-
   KOKKOS_INLINE_FUNCTION
   void join(ValueType& dest, const ValueType& src) const {
-    atomic_min(dest, src);
+    atomic_min(&dest, src);
   }
 
   KOKKOS_INLINE_FUNCTION
@@ -511,21 +487,9 @@ struct ScatterValue<ValueType, Kokkos::Experimental::ScatterMax, DeviceType,
   KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ScatterValue&& other)
       : value(other.value) {}
 
-  KOKKOS_FORCEINLINE_FUNCTION
-  void atomic_max(ValueType& dest, const ValueType& src) const {
-    bool success = false;
-    while (!success) {
-      ValueType dest_old = dest;
-      ValueType dest_new = (dest_old < src) ? src : dest_old;
-      dest_new =
-          Kokkos::atomic_compare_exchange<ValueType>(&dest, dest_old, dest_new);
-      success = ((dest_new - dest_old) / dest_old <= 1e-15);
-    }
-  }
-
   KOKKOS_INLINE_FUNCTION
   void join(ValueType& dest, const ValueType& src) const {
-    atomic_max(dest, src);
+    atomic_max(&dest, src);
   }
 
   KOKKOS_INLINE_FUNCTION
diff --git a/lib/kokkos/containers/src/Kokkos_Vector.hpp b/lib/kokkos/containers/src/Kokkos_Vector.hpp
index 88721bd89e..eddb878003 100644
--- a/lib/kokkos/containers/src/Kokkos_Vector.hpp
+++ b/lib/kokkos/containers/src/Kokkos_Vector.hpp
@@ -162,7 +162,7 @@ class vector : public DualView<Scalar*, LayoutLeft, Arg1Type> {
     }
     DV::sync_host();
     DV::modify_host();
-    if (it < begin() || it > end())
+    if (std::less<>()(it, begin()) || std::less<>()(end(), it))
       Kokkos::abort("Kokkos::vector::insert : invalid insert iterator");
     if (count == 0) return it;
     ptrdiff_t start = std::distance(begin(), it);
@@ -189,27 +189,21 @@ class vector : public DualView<Scalar*, LayoutLeft, Arg1Type> {
                           iterator>::type
   insert(iterator it, InputIterator b, InputIterator e) {
     ptrdiff_t count = std::distance(b, e);
-    if (count == 0) return it;
 
     DV::sync_host();
     DV::modify_host();
-    if (it < begin() || it > end())
+    if (std::less<>()(it, begin()) || std::less<>()(end(), it))
       Kokkos::abort("Kokkos::vector::insert : invalid insert iterator");
 
-    bool resized = false;
-    if ((size() == 0) && (it == begin())) {
-      resize(count);
-      it      = begin();
-      resized = true;
-    }
     ptrdiff_t start = std::distance(begin(), it);
     auto org_size   = size();
-    if (!resized) resize(size() + count);
-    it = begin() + start;
+
+    // Note: resize(...) invalidates it; use begin() + start instead
+    resize(size() + count);
 
     std::copy_backward(begin() + start, begin() + org_size,
                        begin() + org_size + count);
-    std::copy(b, e, it);
+    std::copy(b, e, begin() + start);
 
     return begin() + start;
   }
diff --git a/lib/kokkos/containers/unit_tests/TestVector.hpp b/lib/kokkos/containers/unit_tests/TestVector.hpp
index 57b92c38f8..c093c7b0c9 100644
--- a/lib/kokkos/containers/unit_tests/TestVector.hpp
+++ b/lib/kokkos/containers/unit_tests/TestVector.hpp
@@ -172,6 +172,23 @@ struct test_vector_insert {
       run_test(a);
       check_test(a, size);
     }
+    { test_vector_insert_into_empty(size); }
+  }
+
+  void test_vector_insert_into_empty(const size_t size) {
+    using Vector = Kokkos::vector<Scalar, Device>;
+    {
+      Vector a;
+      Vector b(size);
+      a.insert(a.begin(), b.begin(), b.end());
+      ASSERT_EQ(a.size(), size);
+    }
+
+    {
+      Vector c;
+      c.insert(c.begin(), size, Scalar{});
+      ASSERT_EQ(c.size(), size);
+    }
   }
 };
 
diff --git a/lib/kokkos/core/src/CMakeLists.txt b/lib/kokkos/core/src/CMakeLists.txt
index 88cca93f3c..793e07a841 100644
--- a/lib/kokkos/core/src/CMakeLists.txt
+++ b/lib/kokkos/core/src/CMakeLists.txt
@@ -8,6 +8,7 @@ KOKKOS_INCLUDE_DIRECTORIES(
 INSTALL (DIRECTORY
   "${CMAKE_CURRENT_SOURCE_DIR}/"
   DESTINATION ${KOKKOS_HEADER_DIR}
+  FILES_MATCHING
   PATTERN desul/src EXCLUDE
   PATTERN "*.inc"
   PATTERN "*.inc_*"
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Instance.cpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Instance.cpp
index 294be2774b..aaa9ea8ad4 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Instance.cpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Instance.cpp
@@ -1007,6 +1007,15 @@ void CudaSpaceInitializer::print_configuration(std::ostream &msg,
 }
 
 }  // namespace Impl
+
+#ifdef KOKKOS_ENABLE_CXX14
+namespace Tools {
+namespace Experimental {
+constexpr DeviceType DeviceTypeTraits<Cuda>::id;
+}
+}  // namespace Tools
+#endif
+
 }  // namespace Kokkos
 
 #else
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp
index 61563a0100..dec6ef15e1 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp
@@ -139,7 +139,7 @@ struct CudaLDGFetch {
 
   template <typename iType>
   KOKKOS_INLINE_FUNCTION ValueType operator[](const iType& i) const {
-#if defined(__CUDA_ARCH__) && (350 <= _CUDA_ARCH__)
+#if defined(__CUDA_ARCH__) && (350 <= __CUDA_ARCH__)
     AliasType v = __ldg(reinterpret_cast<const AliasType*>(&m_ptr[i]));
     return *(reinterpret_cast<ValueType*>(&v));
 #else
diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_Instance.cpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_Instance.cpp
index 4a6a3ba99e..a8a0496afe 100644
--- a/lib/kokkos/core/src/HIP/Kokkos_HIP_Instance.cpp
+++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_Instance.cpp
@@ -132,7 +132,8 @@ void HIPInternal::print_configuration(std::ostream &s) const {
   s << "macro  KOKKOS_ENABLE_HIP : defined" << '\n';
 #if defined(HIP_VERSION)
   s << "macro  HIP_VERSION = " << HIP_VERSION << " = version "
-    << HIP_VERSION / 100 << "." << HIP_VERSION % 100 << '\n';
+    << HIP_VERSION_MAJOR << '.' << HIP_VERSION_MINOR << '.' << HIP_VERSION_PATCH
+    << '\n';
 #endif
 
   for (int i = 0; i < dev_info.m_hipDevCount; ++i) {
@@ -467,7 +468,6 @@ void HIPInternal::finalize() {
 }
 
 char *HIPInternal::get_next_driver(size_t driverTypeSize) const {
-  std::lock_guard<std::mutex> const lock(m_mutexWorkArray);
   if (d_driverWorkArray == nullptr) {
     KOKKOS_IMPL_HIP_SAFE_CALL(
         hipHostMalloc(&d_driverWorkArray,
diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_KernelLaunch.hpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_KernelLaunch.hpp
index 384b7ffd67..70b979e00a 100644
--- a/lib/kokkos/core/src/HIP/Kokkos_HIP_KernelLaunch.hpp
+++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_KernelLaunch.hpp
@@ -490,6 +490,8 @@ struct HIPParallelLaunch<
 
       KOKKOS_ENSURE_HIP_LOCK_ARRAYS_ON_DEVICE();
 
+      std::lock_guard<std::mutex> const lock(hip_instance->m_mutexWorkArray);
+
       // Invoke the driver function on the device
       DriverType *d_driver = reinterpret_cast<DriverType *>(
           hip_instance->get_next_driver(sizeof(DriverType)));
diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_Locks.cpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_Locks.cpp
index f334d93412..e9cfbf99f7 100644
--- a/lib/kokkos/core/src/HIP/Kokkos_HIP_Locks.cpp
+++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_Locks.cpp
@@ -56,8 +56,7 @@ namespace Kokkos {
 
 #ifdef KOKKOS_ENABLE_HIP_RELOCATABLE_DEVICE_CODE
 namespace Impl {
-__device__ __constant__ HIPLockArrays g_device_hip_lock_arrays = {nullptr,
-                                                                  nullptr, 0};
+__device__ __constant__ HIPLockArrays g_device_hip_lock_arrays = {nullptr, 0};
 }
 #endif
 
diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_Space.cpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_Space.cpp
index 6ade677fa8..776b7c6abe 100644
--- a/lib/kokkos/core/src/HIP/Kokkos_HIP_Space.cpp
+++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_Space.cpp
@@ -464,6 +464,15 @@ void HIPSpaceInitializer::print_configuration(std::ostream& msg,
 }
 
 }  // namespace Impl
+
+#ifdef KOKKOS_ENABLE_CXX14
+namespace Tools {
+namespace Experimental {
+constexpr DeviceType DeviceTypeTraits<Kokkos::Experimental::HIP>::id;
+}
+}  // namespace Tools
+#endif
+
 }  // namespace Kokkos
 
 //==============================================================================
diff --git a/lib/kokkos/core/src/HPX/Kokkos_HPX.cpp b/lib/kokkos/core/src/HPX/Kokkos_HPX.cpp
index acf2224f02..623c7da025 100644
--- a/lib/kokkos/core/src/HPX/Kokkos_HPX.cpp
+++ b/lib/kokkos/core/src/HPX/Kokkos_HPX.cpp
@@ -199,6 +199,15 @@ void HPXSpaceInitializer::print_configuration(std::ostream &msg,
 }
 
 }  // namespace Impl
+
+#ifdef KOKKOS_ENABLE_CXX14
+namespace Tools {
+namespace Experimental {
+constexpr DeviceType DeviceTypeTraits<Kokkos::Experimental::HPX>::id;
+}
+}  // namespace Tools
+#endif
+
 }  // namespace Kokkos
 
 #else
diff --git a/lib/kokkos/core/src/Kokkos_Cuda.hpp b/lib/kokkos/core/src/Kokkos_Cuda.hpp
index 6305a1fa5d..0063b1cd1e 100644
--- a/lib/kokkos/core/src/Kokkos_Cuda.hpp
+++ b/lib/kokkos/core/src/Kokkos_Cuda.hpp
@@ -260,6 +260,7 @@ template <>
 struct DeviceTypeTraits<Cuda> {
   /// \brief An ID to differentiate (for example) Serial from OpenMP in Tooling
   static constexpr DeviceType id = DeviceType::Cuda;
+  static int device_id(const Cuda& exec) { return exec.cuda_device(); }
 };
 }  // namespace Experimental
 }  // namespace Tools
diff --git a/lib/kokkos/core/src/Kokkos_HIP_Space.hpp b/lib/kokkos/core/src/Kokkos_HIP_Space.hpp
index 1371d21d38..68869a6074 100644
--- a/lib/kokkos/core/src/Kokkos_HIP_Space.hpp
+++ b/lib/kokkos/core/src/Kokkos_HIP_Space.hpp
@@ -571,6 +571,9 @@ namespace Experimental {
 template <>
 struct DeviceTypeTraits<Kokkos::Experimental::HIP> {
   static constexpr DeviceType id = DeviceType::HIP;
+  static int device_id(const Kokkos::Experimental::HIP& exec) {
+    return exec.hip_device();
+  }
 };
 }  // namespace Experimental
 }  // namespace Tools
diff --git a/lib/kokkos/core/src/Kokkos_HPX.hpp b/lib/kokkos/core/src/Kokkos_HPX.hpp
index d2ae9c0ec2..9238ca30a7 100644
--- a/lib/kokkos/core/src/Kokkos_HPX.hpp
+++ b/lib/kokkos/core/src/Kokkos_HPX.hpp
@@ -500,6 +500,7 @@ namespace Experimental {
 template <>
 struct DeviceTypeTraits<Kokkos::Experimental::HPX> {
   static constexpr DeviceType id = DeviceType::HPX;
+  static int device_id(const Kokkos::Experimental::HPX &) { return 0; }
 };
 }  // namespace Experimental
 }  // namespace Tools
diff --git a/lib/kokkos/core/src/Kokkos_OpenMP.hpp b/lib/kokkos/core/src/Kokkos_OpenMP.hpp
index 5d76e689f2..767e5b9324 100644
--- a/lib/kokkos/core/src/Kokkos_OpenMP.hpp
+++ b/lib/kokkos/core/src/Kokkos_OpenMP.hpp
@@ -179,6 +179,7 @@ namespace Experimental {
 template <>
 struct DeviceTypeTraits<OpenMP> {
   static constexpr DeviceType id = DeviceType::OpenMP;
+  static int device_id(const OpenMP&) { return 0; }
 };
 }  // namespace Experimental
 }  // namespace Tools
diff --git a/lib/kokkos/core/src/Kokkos_OpenMPTarget.hpp b/lib/kokkos/core/src/Kokkos_OpenMPTarget.hpp
index f394f32408..373dc3d9c7 100644
--- a/lib/kokkos/core/src/Kokkos_OpenMPTarget.hpp
+++ b/lib/kokkos/core/src/Kokkos_OpenMPTarget.hpp
@@ -130,6 +130,9 @@ template <>
 struct DeviceTypeTraits<::Kokkos::Experimental::OpenMPTarget> {
   static constexpr DeviceType id =
       ::Kokkos::Profiling::Experimental::DeviceType::OpenMPTarget;
+  static int device_id(const Kokkos::Experimental::OpenMPTarget&) {
+    return omp_get_default_device();
+  }
 };
 }  // namespace Experimental
 }  // namespace Tools
diff --git a/lib/kokkos/core/src/Kokkos_SYCL.hpp b/lib/kokkos/core/src/Kokkos_SYCL.hpp
index 02095ff7b3..e29093db32 100644
--- a/lib/kokkos/core/src/Kokkos_SYCL.hpp
+++ b/lib/kokkos/core/src/Kokkos_SYCL.hpp
@@ -182,6 +182,9 @@ template <>
 struct DeviceTypeTraits<Kokkos::Experimental::SYCL> {
   /// \brief An ID to differentiate (for example) Serial from OpenMP in Tooling
   static constexpr DeviceType id = DeviceType::SYCL;
+  static int device_id(const Kokkos::Experimental::SYCL& exec) {
+    return exec.sycl_device();
+  }
 };
 }  // namespace Experimental
 }  // namespace Tools
diff --git a/lib/kokkos/core/src/Kokkos_Serial.hpp b/lib/kokkos/core/src/Kokkos_Serial.hpp
index 9aada48bf6..b2e524c374 100644
--- a/lib/kokkos/core/src/Kokkos_Serial.hpp
+++ b/lib/kokkos/core/src/Kokkos_Serial.hpp
@@ -226,6 +226,7 @@ namespace Experimental {
 template <>
 struct DeviceTypeTraits<Serial> {
   static constexpr DeviceType id = DeviceType::Serial;
+  static int device_id(const Serial&) { return 0; }
 };
 }  // namespace Experimental
 }  // namespace Tools
diff --git a/lib/kokkos/core/src/Kokkos_Threads.hpp b/lib/kokkos/core/src/Kokkos_Threads.hpp
index 45a2d0e326..5879209f12 100644
--- a/lib/kokkos/core/src/Kokkos_Threads.hpp
+++ b/lib/kokkos/core/src/Kokkos_Threads.hpp
@@ -175,6 +175,7 @@ namespace Experimental {
 template <>
 struct DeviceTypeTraits<Threads> {
   static constexpr DeviceType id = DeviceType::Threads;
+  static int device_id(const Threads&) { return 0; }
 };
 }  // namespace Experimental
 }  // namespace Tools
diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.cpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.cpp
index d2283d456f..66dbbacce9 100644
--- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.cpp
+++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.cpp
@@ -67,8 +67,9 @@ __thread int t_openmp_hardware_id            = 0;
 __thread Impl::OpenMPExec *t_openmp_instance = nullptr;
 
 #ifdef KOKKOS_ENABLE_DEPRECATED_CODE_3
-void OpenMPExec::validate_partition(const int nthreads, int &num_partitions,
-                                    int &partition_size) {
+void OpenMPExec::validate_partition_impl(const int nthreads,
+                                         int &num_partitions,
+                                         int &partition_size) {
   if (nthreads == 1) {
     num_partitions = 1;
     partition_size = 1;
@@ -506,6 +507,15 @@ void OpenMPSpaceInitializer::print_configuration(std::ostream &msg,
 }
 
 }  // namespace Impl
+
+#ifdef KOKKOS_ENABLE_CXX14
+namespace Tools {
+namespace Experimental {
+constexpr DeviceType DeviceTypeTraits<OpenMP>::id;
+}
+}  // namespace Tools
+#endif
+
 }  // namespace Kokkos
 
 #else
diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.hpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.hpp
index 2f647af77e..ede24d1094 100644
--- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.hpp
+++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.hpp
@@ -93,7 +93,11 @@ class OpenMPExec {
 #ifdef KOKKOS_ENABLE_DEPRECATED_CODE_3
   KOKKOS_DEPRECATED static void validate_partition(const int nthreads,
                                                    int& num_partitions,
-                                                   int& partition_size);
+                                                   int& partition_size) {
+    validate_partition_impl(nthreads, num_partitions, partition_size);
+  }
+  static void validate_partition_impl(const int nthreads, int& num_partitions,
+                                      int& partition_size);
 #endif
 
  private:
@@ -179,8 +183,8 @@ KOKKOS_DEPRECATED void OpenMP::partition_master(F const& f, int num_partitions,
 
     Exec* prev_instance = Impl::t_openmp_instance;
 
-    Exec::validate_partition(prev_instance->m_pool_size, num_partitions,
-                             partition_size);
+    Exec::validate_partition_impl(prev_instance->m_pool_size, num_partitions,
+                                  partition_size);
 
     OpenMP::memory_space space;
 
diff --git a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Instance.hpp b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Instance.hpp
index 907e4e9efe..45aacd7258 100644
--- a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Instance.hpp
+++ b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Instance.hpp
@@ -72,7 +72,7 @@ class SYCLInternal {
                                   bool force_shrink = false);
 
   uint32_t impl_get_instance_id() const;
-  int m_syclDev = -1;
+  int m_syclDev = 0;
 
   size_t m_maxWorkgroupSize   = 0;
   uint32_t m_maxConcurrency   = 0;
diff --git a/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.cpp b/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.cpp
index 8a7c49871b..9682564ee0 100644
--- a/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.cpp
+++ b/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.cpp
@@ -399,27 +399,68 @@ bool ThreadsExec::wake() {
 
 //----------------------------------------------------------------------------
 
+void ThreadsExec::execute_resize_scratch_in_serial() {
+  const unsigned begin = s_threads_process.m_pool_base ? 1 : 0;
+
+  auto deallocate_scratch_memory = [](ThreadsExec &exec) {
+    if (exec.m_scratch) {
+      using Record =
+          Kokkos::Impl::SharedAllocationRecord<Kokkos::HostSpace, void>;
+      Record *const r = Record::get_record(exec.m_scratch);
+      exec.m_scratch  = nullptr;
+      Record::decrement(r);
+    }
+  };
+  if (s_threads_process.m_pool_base) {
+    for (unsigned i = s_thread_pool_size[0]; begin < i;) {
+      deallocate_scratch_memory(*s_threads_exec[--i]);
+    }
+  }
+
+  s_current_function     = &first_touch_allocate_thread_private_scratch;
+  s_current_function_arg = &s_threads_process;
+
+  // Make sure function and arguments are written before activating threads.
+  memory_fence();
+
+  for (unsigned i = s_thread_pool_size[0]; begin < i;) {
+    ThreadsExec &th = *s_threads_exec[--i];
+
+    th.m_pool_state = ThreadsExec::Active;
+
+    wait_yield(th.m_pool_state, ThreadsExec::Active);
+  }
+
+  if (s_threads_process.m_pool_base) {
+    deallocate_scratch_memory(s_threads_process);
+    s_threads_process.m_pool_state = ThreadsExec::Active;
+    first_touch_allocate_thread_private_scratch(s_threads_process, nullptr);
+    s_threads_process.m_pool_state = ThreadsExec::Inactive;
+  }
+
+  s_current_function_arg = nullptr;
+  s_current_function     = nullptr;
+
+  // Make sure function and arguments are cleared before proceeding.
+  memory_fence();
+}
+
+//----------------------------------------------------------------------------
+
 void *ThreadsExec::root_reduce_scratch() {
   return s_threads_process.reduce_memory();
 }
 
-void ThreadsExec::execute_resize_scratch(ThreadsExec &exec, const void *) {
-  using Record = Kokkos::Impl::SharedAllocationRecord<Kokkos::HostSpace, void>;
-
-  if (exec.m_scratch) {
-    Record *const r = Record::get_record(exec.m_scratch);
-
-    exec.m_scratch = nullptr;
-
-    Record::decrement(r);
-  }
-
+void ThreadsExec::first_touch_allocate_thread_private_scratch(ThreadsExec &exec,
+                                                              const void *) {
   exec.m_scratch_reduce_end = s_threads_process.m_scratch_reduce_end;
   exec.m_scratch_thread_end = s_threads_process.m_scratch_thread_end;
 
   if (s_threads_process.m_scratch_thread_end) {
     // Allocate tracked memory:
     {
+      using Record =
+          Kokkos::Impl::SharedAllocationRecord<Kokkos::HostSpace, void>;
       Record *const r =
           Record::allocate(Kokkos::HostSpace(), "Kokkos::thread_scratch",
                            s_threads_process.m_scratch_thread_end);
@@ -461,7 +502,7 @@ void *ThreadsExec::resize_scratch(size_t reduce_size, size_t thread_size) {
     s_threads_process.m_scratch_reduce_end = reduce_size;
     s_threads_process.m_scratch_thread_end = reduce_size + thread_size;
 
-    execute_resize_scratch(s_threads_process, nullptr);
+    execute_resize_scratch_in_serial();
 
     s_threads_process.m_scratch = s_threads_exec[0]->m_scratch;
   }
@@ -845,6 +886,15 @@ void ThreadsSpaceInitializer::print_configuration(std::ostream &msg,
 }
 
 }  // namespace Impl
+
+#ifdef KOKKOS_ENABLE_CXX14
+namespace Tools {
+namespace Experimental {
+constexpr DeviceType DeviceTypeTraits<Threads>::id;
+}
+}  // namespace Tools
+#endif
+
 } /* namespace Kokkos */
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
diff --git a/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.hpp b/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.hpp
index 561b1ce292..d17f417bbc 100644
--- a/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.hpp
+++ b/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.hpp
@@ -123,12 +123,15 @@ class ThreadsExec {
   static void global_unlock();
   static void spawn();
 
-  static void execute_resize_scratch(ThreadsExec &, const void *);
+  static void first_touch_allocate_thread_private_scratch(ThreadsExec &,
+                                                          const void *);
   static void execute_sleep(ThreadsExec &, const void *);
 
   ThreadsExec(const ThreadsExec &);
   ThreadsExec &operator=(const ThreadsExec &);
 
+  static void execute_resize_scratch_in_serial();
+
  public:
   KOKKOS_INLINE_FUNCTION int pool_size() const { return m_pool_size; }
   KOKKOS_INLINE_FUNCTION int pool_rank() const { return m_pool_rank; }
diff --git a/lib/kokkos/core/src/impl/Kokkos_Profiling_Interface.hpp b/lib/kokkos/core/src/impl/Kokkos_Profiling_Interface.hpp
index 4e0e81405f..d526682056 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Profiling_Interface.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Profiling_Interface.hpp
@@ -118,11 +118,14 @@ template <typename ExecutionSpace>
 constexpr uint32_t device_id_root() {
   constexpr auto device_id =
       static_cast<uint32_t>(DeviceTypeTraits<ExecutionSpace>::id);
-  return (device_id << num_instance_bits);
+  return (device_id << (num_instance_bits + num_device_bits));
 }
 template <typename ExecutionSpace>
 inline uint32_t device_id(ExecutionSpace const& space) noexcept {
-  return device_id_root<ExecutionSpace>() + space.impl_instance_id();
+  return device_id_root<ExecutionSpace>() +
+         (DeviceTypeTraits<ExecutionSpace>::device_id(space)
+          << num_instance_bits) +
+         space.impl_instance_id();
 }
 }  // namespace Experimental
 }  // namespace Tools
diff --git a/lib/kokkos/core/src/impl/Kokkos_Serial.cpp b/lib/kokkos/core/src/impl/Kokkos_Serial.cpp
index c49e838d8f..e5917eb59d 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Serial.cpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Serial.cpp
@@ -233,6 +233,15 @@ void SerialSpaceInitializer::print_configuration(std::ostream& msg,
 }
 
 }  // namespace Impl
+
+#ifdef KOKKOS_ENABLE_CXX14
+namespace Tools {
+namespace Experimental {
+constexpr DeviceType DeviceTypeTraits<Serial>::id;
+}
+}  // namespace Tools
+#endif
+
 }  // namespace Kokkos
 
 #else
diff --git a/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp b/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp
index 09f7af0918..f606a39839 100644
--- a/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp
@@ -1005,15 +1005,15 @@ struct ViewOffset<
   /* Cardinality of the domain index space */
   KOKKOS_INLINE_FUNCTION
   constexpr size_type size() const {
-    return m_dim.N0 * m_dim.N1 * m_dim.N2 * m_dim.N3 * m_dim.N4 * m_dim.N5 *
-           m_dim.N6 * m_dim.N7;
+    return size_type(m_dim.N0) * m_dim.N1 * m_dim.N2 * m_dim.N3 * m_dim.N4 *
+           m_dim.N5 * m_dim.N6 * m_dim.N7;
   }
 
   /* Span of the range space */
   KOKKOS_INLINE_FUNCTION
   constexpr size_type span() const {
-    return m_dim.N0 * m_dim.N1 * m_dim.N2 * m_dim.N3 * m_dim.N4 * m_dim.N5 *
-           m_dim.N6 * m_dim.N7;
+    return size_type(m_dim.N0) * m_dim.N1 * m_dim.N2 * m_dim.N3 * m_dim.N4 *
+           m_dim.N5 * m_dim.N6 * m_dim.N7;
   }
 
   KOKKOS_INLINE_FUNCTION constexpr bool span_is_contiguous() const {
@@ -1026,23 +1026,24 @@ struct ViewOffset<
     return m_dim.N0;
   }
   KOKKOS_INLINE_FUNCTION constexpr size_type stride_2() const {
-    return m_dim.N0 * m_dim.N1;
+    return size_type(m_dim.N0) * m_dim.N1;
   }
   KOKKOS_INLINE_FUNCTION constexpr size_type stride_3() const {
-    return m_dim.N0 * m_dim.N1 * m_dim.N2;
+    return size_type(m_dim.N0) * m_dim.N1 * m_dim.N2;
   }
   KOKKOS_INLINE_FUNCTION constexpr size_type stride_4() const {
-    return m_dim.N0 * m_dim.N1 * m_dim.N2 * m_dim.N3;
+    return size_type(m_dim.N0) * m_dim.N1 * m_dim.N2 * m_dim.N3;
   }
   KOKKOS_INLINE_FUNCTION constexpr size_type stride_5() const {
-    return m_dim.N0 * m_dim.N1 * m_dim.N2 * m_dim.N3 * m_dim.N4;
+    return size_type(m_dim.N0) * m_dim.N1 * m_dim.N2 * m_dim.N3 * m_dim.N4;
   }
   KOKKOS_INLINE_FUNCTION constexpr size_type stride_6() const {
-    return m_dim.N0 * m_dim.N1 * m_dim.N2 * m_dim.N3 * m_dim.N4 * m_dim.N5;
+    return size_type(m_dim.N0) * m_dim.N1 * m_dim.N2 * m_dim.N3 * m_dim.N4 *
+           m_dim.N5;
   }
   KOKKOS_INLINE_FUNCTION constexpr size_type stride_7() const {
-    return m_dim.N0 * m_dim.N1 * m_dim.N2 * m_dim.N3 * m_dim.N4 * m_dim.N5 *
-           m_dim.N6;
+    return size_type(m_dim.N0) * m_dim.N1 * m_dim.N2 * m_dim.N3 * m_dim.N4 *
+           m_dim.N5 * m_dim.N6;
   }
 
   // Stride with [ rank ] value is the total length
@@ -1288,8 +1289,8 @@ struct ViewOffset<
   /* Cardinality of the domain index space */
   KOKKOS_INLINE_FUNCTION
   constexpr size_type size() const {
-    return m_dim.N0 * m_dim.N1 * m_dim.N2 * m_dim.N3 * m_dim.N4 * m_dim.N5 *
-           m_dim.N6 * m_dim.N7;
+    return size_type(m_dim.N0) * m_dim.N1 * m_dim.N2 * m_dim.N3 * m_dim.N4 *
+           m_dim.N5 * m_dim.N6 * m_dim.N7;
   }
 
   /* Span of the range space */
@@ -1633,15 +1634,15 @@ struct ViewOffset<
   /* Cardinality of the domain index space */
   KOKKOS_INLINE_FUNCTION
   constexpr size_type size() const {
-    return m_dim.N0 * m_dim.N1 * m_dim.N2 * m_dim.N3 * m_dim.N4 * m_dim.N5 *
-           m_dim.N6 * m_dim.N7;
+    return size_type(m_dim.N0) * m_dim.N1 * m_dim.N2 * m_dim.N3 * m_dim.N4 *
+           m_dim.N5 * m_dim.N6 * m_dim.N7;
   }
 
   /* Span of the range space */
   KOKKOS_INLINE_FUNCTION
   constexpr size_type span() const {
-    return m_dim.N0 * m_dim.N1 * m_dim.N2 * m_dim.N3 * m_dim.N4 * m_dim.N5 *
-           m_dim.N6 * m_dim.N7;
+    return size_type(m_dim.N0) * m_dim.N1 * m_dim.N2 * m_dim.N3 * m_dim.N4 *
+           m_dim.N5 * m_dim.N6 * m_dim.N7;
   }
 
   KOKKOS_INLINE_FUNCTION constexpr bool span_is_contiguous() const {
@@ -1916,14 +1917,14 @@ struct ViewOffset<
   /* Cardinality of the domain index space */
   KOKKOS_INLINE_FUNCTION
   constexpr size_type size() const {
-    return m_dim.N0 * m_dim.N1 * m_dim.N2 * m_dim.N3 * m_dim.N4 * m_dim.N5 *
-           m_dim.N6 * m_dim.N7;
+    return size_type(m_dim.N0) * m_dim.N1 * m_dim.N2 * m_dim.N3 * m_dim.N4 *
+           m_dim.N5 * m_dim.N6 * m_dim.N7;
   }
 
   /* Span of the range space */
   KOKKOS_INLINE_FUNCTION
   constexpr size_type span() const {
-    return size() > 0 ? m_dim.N0 * m_stride : 0;
+    return size() > 0 ? size_type(m_dim.N0) * m_stride : 0;
   }
 
   KOKKOS_INLINE_FUNCTION constexpr bool span_is_contiguous() const {
@@ -2066,27 +2067,29 @@ struct ViewOffset<
                 stride(/* 2 <= rank */
                        m_dim.N1 *
                        (dimension_type::rank == 2
-                            ? 1
+                            ? size_t(1)
                             : m_dim.N2 *
                                   (dimension_type::rank == 3
-                                       ? 1
+                                       ? size_t(1)
                                        : m_dim.N3 *
                                              (dimension_type::rank == 4
-                                                  ? 1
+                                                  ? size_t(1)
                                                   : m_dim.N4 *
                                                         (dimension_type::rank ==
                                                                  5
-                                                             ? 1
+                                                             ? size_t(1)
                                                              : m_dim.N5 *
                                                                    (dimension_type::
                                                                                 rank ==
                                                                             6
-                                                                        ? 1
+                                                                        ? size_t(
+                                                                              1)
                                                                         : m_dim.N6 *
                                                                               (dimension_type::
                                                                                            rank ==
                                                                                        7
-                                                                                   ? 1
+                                                                                   ? size_t(
+                                                                                         1)
                                                                                    : m_dim
                                                                                          .N7)))))))) {
   }
@@ -2447,8 +2450,8 @@ struct ViewOffset<Dimension, Kokkos::LayoutStride, void> {
   constexpr size_type size() const {
     return dimension_type::rank == 0
                ? 1
-               : m_dim.N0 * m_dim.N1 * m_dim.N2 * m_dim.N3 * m_dim.N4 *
-                     m_dim.N5 * m_dim.N6 * m_dim.N7;
+               : size_type(m_dim.N0) * m_dim.N1 * m_dim.N2 * m_dim.N3 *
+                     m_dim.N4 * m_dim.N5 * m_dim.N6 * m_dim.N7;
   }
 
  private:
diff --git a/lib/kokkos/core/src/impl/Kokkos_ViewTracker.hpp b/lib/kokkos/core/src/impl/Kokkos_ViewTracker.hpp
index fe3651886b..972b1b6d9a 100644
--- a/lib/kokkos/core/src/impl/Kokkos_ViewTracker.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_ViewTracker.hpp
@@ -91,6 +91,7 @@ struct ViewTracker {
 
   template <class RT, class... RP>
   KOKKOS_INLINE_FUNCTION void assign(const View<RT, RP...>& vt) noexcept {
+    if (this == reinterpret_cast<const ViewTracker*>(&vt.m_track)) return;
     KOKKOS_IF_ON_HOST((
         if (view_traits::is_managed && Kokkos::Impl::SharedAllocationRecord<
                                            void, void>::tracking_enabled()) {
@@ -102,6 +103,7 @@ struct ViewTracker {
 
   KOKKOS_INLINE_FUNCTION ViewTracker& operator=(
       const ViewTracker& rhs) noexcept {
+    if (this == &rhs) return *this;
     KOKKOS_IF_ON_HOST((
         if (view_traits::is_managed && Kokkos::Impl::SharedAllocationRecord<
                                            void, void>::tracking_enabled()) {
diff --git a/lib/kokkos/core/unit_test/TestViewAPI.hpp b/lib/kokkos/core/unit_test/TestViewAPI.hpp
index 21602be086..83efae6170 100644
--- a/lib/kokkos/core/unit_test/TestViewAPI.hpp
+++ b/lib/kokkos/core/unit_test/TestViewAPI.hpp
@@ -1087,6 +1087,20 @@ class TestViewAPI {
     dView4_unmanaged unmanaged_dx = dx;
     ASSERT_EQ(dx.use_count(), 1);
 
+    // Test self assignment
+#if defined(__clang__)
+#pragma GCC diagnostic push
+#pragma GCC diagnostic ignored "-Wself-assign-overloaded"
+#endif
+    dx = dx;  // copy-assignment operator
+#if defined(__clang__)
+#pragma GCC diagnostic pop
+#endif
+    ASSERT_EQ(dx.use_count(), 1);
+    dx = reinterpret_cast<typename dView4::uniform_type &>(
+        dx);  // conversion assignment operator
+    ASSERT_EQ(dx.use_count(), 1);
+
     dView4_unmanaged unmanaged_from_ptr_dx = dView4_unmanaged(
         dx.data(), dx.extent(0), dx.extent(1), dx.extent(2), dx.extent(3));
 
diff --git a/lib/kokkos/core/unit_test/TestViewAPI_e.hpp b/lib/kokkos/core/unit_test/TestViewAPI_e.hpp
index d4f484a530..d1d38022a7 100644
--- a/lib/kokkos/core/unit_test/TestViewAPI_e.hpp
+++ b/lib/kokkos/core/unit_test/TestViewAPI_e.hpp
@@ -240,6 +240,35 @@ struct TestViewOverloadResolution {
 TEST(TEST_CATEGORY, view_overload_resolution) {
   TestViewOverloadResolution<TEST_EXECSPACE>::test_function_overload();
 }
+
+template <typename MemorySpace>
+struct TestViewAllocationLargeRank {
+  using ViewType = Kokkos::View<char********, MemorySpace>;
+
+  KOKKOS_FUNCTION void operator()(int) const {
+    size_t idx = v.extent(0) - 1;
+    auto& lhs  = v(idx, idx, idx, idx, idx, idx, idx, idx);
+    lhs        = 42;  // This is where it segfaulted
+  }
+
+  ViewType v;
+};
+
+TEST(TEST_CATEGORY, view_allocation_large_rank) {
+  using ExecutionSpace = typename TEST_EXECSPACE::execution_space;
+  using MemorySpace    = typename TEST_EXECSPACE::memory_space;
+  constexpr int dim    = 16;
+  using FunctorType    = TestViewAllocationLargeRank<MemorySpace>;
+  typename FunctorType::ViewType v("v", dim, dim, dim, dim, dim, dim, dim, dim);
+
+  Kokkos::parallel_for(Kokkos::RangePolicy<ExecutionSpace>(0, 1),
+                       FunctorType{v});
+  typename FunctorType::ViewType v_single(v.data() + v.size() - 1, 1, 1, 1, 1,
+                                          1, 1, 1, 1);
+  auto result =
+      Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace{}, v_single);
+  ASSERT_EQ(result(0, 0, 0, 0, 0, 0, 0, 0), 42);
+}
 }  // namespace Test
 
 #include <TestViewIsAssignable.hpp>
diff --git a/lib/kokkos/core/unit_test/tools/TestEventCorrectness.hpp b/lib/kokkos/core/unit_test/tools/TestEventCorrectness.hpp
index 08863232ed..bb1d3156f5 100644
--- a/lib/kokkos/core/unit_test/tools/TestEventCorrectness.hpp
+++ b/lib/kokkos/core/unit_test/tools/TestEventCorrectness.hpp
@@ -238,13 +238,10 @@ TEST(kokkosp, test_id_gen) {
   using Kokkos::Tools::Experimental::DeviceTypeTraits;
   test_wrapper([&]() {
     Kokkos::DefaultExecutionSpace ex;
-    auto id      = device_id(ex);
-    auto id_ref  = identifier_from_devid(id);
-    auto success = (id_ref.instance_id == ex.impl_instance_id()) &&
-                   (id_ref.device_id ==
-                    static_cast<uint32_t>(
-                        DeviceTypeTraits<Kokkos::DefaultExecutionSpace>::id));
-    ASSERT_TRUE(success);
+    auto id     = device_id(ex);
+    auto id_ref = identifier_from_devid(id);
+    ASSERT_EQ(DeviceTypeTraits<decltype(ex)>::id, id_ref.type);
+    ASSERT_EQ(id_ref.instance_id, ex.impl_instance_id());
   });
 }
 
@@ -253,6 +250,7 @@ TEST(kokkosp, test_id_gen) {
  */
 TEST(kokkosp, test_kernel_sequence) {
   test_wrapper([&]() {
+    Kokkos::DefaultExecutionSpace ex;
     auto root = Kokkos::Tools::Experimental::device_id_root<
         Kokkos::DefaultExecutionSpace>();
     std::vector<FencePayload> expected{
@@ -260,11 +258,10 @@ TEST(kokkosp, test_kernel_sequence) {
         {"named_instance", FencePayload::distinguishable_devices::no,
          root + num_instances},
         {"test_kernel", FencePayload::distinguishable_devices::no,
-         root + num_instances}
+         Kokkos::Tools::Experimental::device_id(ex)}
 
     };
     expect_fence_events(expected, [=]() {
-      Kokkos::DefaultExecutionSpace ex;
       TestFunctor tf;
       ex.fence("named_instance");
       Kokkos::parallel_for(
diff --git a/lib/kokkos/master_history.txt b/lib/kokkos/master_history.txt
index e174b47f67..41c755a8a8 100644
--- a/lib/kokkos/master_history.txt
+++ b/lib/kokkos/master_history.txt
@@ -27,3 +27,4 @@ tag:  3.4.00     date: 04:26:2021    master: 1fb0c284    release: 5d7738d6
 tag:  3.4.01     date: 05:20:2021    master: 4b97a22f    release: 410b15c8
 tag:  3.5.00     date: 11:19:2021    master: c28a8b03    release: 21b879e4
 tag:  3.6.00     date: 04:14:2022    master: 2834f94a    release: 6ea708ff
+tag:  3.6.01     date: 06:16:2022    master: b52f8c83    release: afe9b404

From 13d78c3afa2262f46681d01920ffa638290b0e62 Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Fri, 1 Jul 2022 14:13:08 -0600
Subject: [PATCH 125/488] Update Kokkos version in CMake

---
 cmake/Modules/Packages/KOKKOS.cmake | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/cmake/Modules/Packages/KOKKOS.cmake b/cmake/Modules/Packages/KOKKOS.cmake
index cf3d19c720..7f23a6f777 100644
--- a/cmake/Modules/Packages/KOKKOS.cmake
+++ b/cmake/Modules/Packages/KOKKOS.cmake
@@ -47,8 +47,8 @@ if(DOWNLOAD_KOKKOS)
   list(APPEND KOKKOS_LIB_BUILD_ARGS "-DCMAKE_CXX_EXTENSIONS=${CMAKE_CXX_EXTENSIONS}")
   list(APPEND KOKKOS_LIB_BUILD_ARGS "-DCMAKE_TOOLCHAIN_FILE=${CMAKE_TOOLCHAIN_FILE}")
   include(ExternalProject)
-  set(KOKKOS_URL "https://github.com/kokkos/kokkos/archive/3.6.00.tar.gz" CACHE STRING "URL for KOKKOS tarball")
-  set(KOKKOS_MD5 "b5c44ea961031795f434002cd7b31c20" CACHE STRING "MD5 checksum of KOKKOS tarball")
+  set(KOKKOS_URL "https://github.com/kokkos/kokkos/archive/3.6.01.tar.gz" CACHE STRING "URL for KOKKOS tarball")
+  set(KOKKOS_MD5 "0ec97fc0c356dd65bd2487defe81a7bf" CACHE STRING "MD5 checksum of KOKKOS tarball")
   mark_as_advanced(KOKKOS_URL)
   mark_as_advanced(KOKKOS_MD5)
   ExternalProject_Add(kokkos_build
@@ -72,7 +72,7 @@ if(DOWNLOAD_KOKKOS)
   add_dependencies(LAMMPS::KOKKOSCORE kokkos_build)
   add_dependencies(LAMMPS::KOKKOSCONTAINERS kokkos_build)
 elseif(EXTERNAL_KOKKOS)
-  find_package(Kokkos 3.6.00 REQUIRED CONFIG)
+  find_package(Kokkos 3.6.01 REQUIRED CONFIG)
   target_link_libraries(lammps PRIVATE Kokkos::kokkos)
   target_link_libraries(lmp PRIVATE Kokkos::kokkos)
 else()

From efb0e63bf6c5ea6b6d057cce94d6e93f4849314f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 7 Jul 2022 08:59:08 -0400
Subject: [PATCH 126/488] correct force and energy for excluded pairs

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

diff --git a/src/EXTRA-PAIR/pair_coul_slater_long.cpp b/src/EXTRA-PAIR/pair_coul_slater_long.cpp
index 65619f0f65..7351c2a493 100644
--- a/src/EXTRA-PAIR/pair_coul_slater_long.cpp
+++ b/src/EXTRA-PAIR/pair_coul_slater_long.cpp
@@ -124,7 +124,7 @@ void PairCoulSlaterLong::compute(int eflag, int vflag)
           slater_term = exp(-2*r/lamda)*(1 + (2*r/lamda*(1+r/lamda)));
           prefactor = qqrd2e * scale[itype][jtype] * qtmp*q[j]/r;
           forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - slater_term);
-          if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
+        if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor*(1-slater_term);
 
         fpair = forcecoul * r2inv;
 
@@ -139,7 +139,7 @@ void PairCoulSlaterLong::compute(int eflag, int vflag)
 
         if (eflag) {
             ecoul = prefactor*(erfc - (1 + r/lamda)*exp(-2*r/lamda));
-          if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
+          if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor*(1.0-(1 + r/lamda)*exp(-2*r/lamda));
         }
 
         if (evflag) ev_tally(i,j,nlocal,newton_pair,

From 54c5337d2dca99e1389cdae3f2e83e41515ef25f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 7 Jul 2022 08:59:49 -0400
Subject: [PATCH 127/488] apply clang-format

---
 src/EXTRA-PAIR/pair_coul_slater_long.cpp | 18 +++++++++---------
 1 file changed, 9 insertions(+), 9 deletions(-)

diff --git a/src/EXTRA-PAIR/pair_coul_slater_long.cpp b/src/EXTRA-PAIR/pair_coul_slater_long.cpp
index 7351c2a493..6662ae3721 100644
--- a/src/EXTRA-PAIR/pair_coul_slater_long.cpp
+++ b/src/EXTRA-PAIR/pair_coul_slater_long.cpp
@@ -116,14 +116,14 @@ void PairCoulSlaterLong::compute(int eflag, int vflag)
 
       if (rsq < cut_coulsq) {
         r2inv = 1.0/rsq;
-          r = sqrt(rsq);
-          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;
-          slater_term = exp(-2*r/lamda)*(1 + (2*r/lamda*(1+r/lamda)));
-          prefactor = qqrd2e * scale[itype][jtype] * qtmp*q[j]/r;
-          forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - slater_term);
+        r = sqrt(rsq);
+        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;
+        slater_term = exp(-2*r/lamda)*(1 + (2*r/lamda*(1+r/lamda)));
+        prefactor = qqrd2e * scale[itype][jtype] * qtmp*q[j]/r;
+        forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - slater_term);
         if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor*(1-slater_term);
 
         fpair = forcecoul * r2inv;
@@ -138,7 +138,7 @@ void PairCoulSlaterLong::compute(int eflag, int vflag)
         }
 
         if (eflag) {
-            ecoul = prefactor*(erfc - (1 + r/lamda)*exp(-2*r/lamda));
+          ecoul = prefactor*(erfc - (1 + r/lamda)*exp(-2*r/lamda));
           if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor*(1.0-(1 + r/lamda)*exp(-2*r/lamda));
         }
 

From f44841de6935a103497e9ebdc617e8da9641110d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 7 Jul 2022 09:01:16 -0400
Subject: [PATCH 128/488] update unit test

---
 .../tests/mol-pair-coul_slater_long.yaml      | 128 +++++++++---------
 1 file changed, 64 insertions(+), 64 deletions(-)

diff --git a/unittest/force-styles/tests/mol-pair-coul_slater_long.yaml b/unittest/force-styles/tests/mol-pair-coul_slater_long.yaml
index becaaddacb..52efdaa52d 100644
--- a/unittest/force-styles/tests/mol-pair-coul_slater_long.yaml
+++ b/unittest/force-styles/tests/mol-pair-coul_slater_long.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 17 Feb 2022
-date_generated: Fri Mar 18 22:17:29 2022
+lammps_version: 23 Jun 2022
+date_generated: Thu Jul  7 09:00:39 2022
 epsilon: 2e-13
 skip_tests:
 prerequisites: ! |
@@ -21,71 +21,71 @@ extract: ! |
   cut_coul 0
 natoms: 29
 init_vdwl: 0
-init_coul: 531.6959978948178
+init_coul: 254.5592842067175
 init_stress: ! |2-
-   2.5972486027624825e+02  1.6017698793801901e+02  2.4137753464923463e+02  1.1278136362375312e+02  7.5965726957592040e+01  4.3719482306226765e-01
+   1.1708139667614163e-01 -2.1626456898855512e+01 -1.2229635861086752e+01  1.1761975361937868e+01 -9.4490379133316071e-01  7.0303045871968024e+00
 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
+    1  1.0123638170253564e+00 -1.2509301778440569e+00  2.1945424754579066e+00
+    2  1.2954585046924219e+00 -1.6338868361150480e+00 -3.0887376983421388e+00
+    3  2.5466335168114949e-02 -1.3139527326988556e-02  3.5569205669245270e-02
+    4 -1.2001437337468715e-01 -5.6411226640158199e-02 -2.7885583471425601e-01
+    5 -5.1442751513887475e-01  3.3619784208637826e-01 -5.8612509036156044e-02
+    6  2.0722678070474260e-01 -2.0158659756241346e+00  1.2290591371946380e-01
+    7  1.2567425258842402e-01  1.6224546679223717e-01  1.2761543372504829e+00
+    8 -1.0885715086892622e+00  2.7631213623524755e+00 -1.1767360015218493e-01
+    9  1.4894653246735305e+00 -3.7617960133817596e+00  3.1053923325311867e+00
+   10 -7.1355785210118067e-02  3.1060808027765684e-02 -1.9612261171752393e-01
+   11 -6.7234571380736030e-01  7.7973238090172237e-01 -4.0949779264856478e-01
+   12  2.3138844234286426e+00 -4.3745924070374187e-01  1.4448078371866295e+00
+   13  1.4660368459556450e-01 -1.5128217536790745e-01 -1.4303100577311031e-01
+   14 -8.0170764963523022e-01  2.5412749138723761e-01 -3.4566627523769955e-01
+   15  3.3139749151276299e-01  7.0760705097098225e-02 -7.8854914191841807e-01
+   16  1.6259331841614227e-01 -9.7505266997933193e-01 -1.0324909305416741e+00
+   17 -2.8980837212603436e+00  5.6015117342873459e+00 -3.2180999995572175e+00
+   18 -1.9982604761757349e-02  2.3277591984645070e+00  5.7125759352746586e-01
+   19 -9.3976757841446423e-01 -2.1798221084742129e+00  4.9912918497113157e-01
+   20  5.2304880078763782e-01 -1.3238749831696685e-02  4.5568360647359851e-01
+   21 -4.8423714829029962e-01  1.3829719239752545e+00 -2.9605371449607998e-01
+   22 -5.7875171427304151e-01 -7.4682110680773817e-01  1.1868729457280150e-01
+   23  6.7125646044497977e-01 -2.4953977631185778e-01  6.5241242746355066e-01
+   24  2.4761790219940844e-01  1.3513641756258139e+00 -5.1709840925954764e-01
+   25 -1.1849995949271324e+00 -1.0312698215846192e+00 -5.7625135838985497e-01
+   26  4.6508977239668642e-01 -5.2650955871347083e-01  6.0143069461846999e-01
+   27 -7.4501807019330935e-01  1.4539167477546999e+00 -6.3344271356143678e-01
+   28 -2.3479546881246116e-01 -1.0024440823389091e+00  1.1214449785783520e-01
+   29  1.3369115781539251e+00 -4.6930078970690337e-01  5.1006619404609643e-01
 run_vdwl: 0
-run_coul: 531.6316938435255
+run_coul: 254.55391272325517
 run_stress: ! |2-
-   2.6009236274938775e+02  1.6019149935649892e+02  2.4091972549720990e+02  1.1287278205291214e+02  7.6421249875941328e+01  1.0477154416076908e+00
+   1.0507664945308685e-01 -2.1621055562665443e+01 -1.2221091005466242e+01  1.1755690602099170e+01 -9.5887133975896877e-01  7.0291169104254232e+00
 run_forces: ! |2
-    1 -1.4505263340624662e+01 -1.3069826884538898e+01  2.1092273240232334e+01
-    2  1.7216929699569594e+01  1.1222653354918181e+01 -2.1892026658892760e+01
-    3  1.9689659133582163e-01  8.4089709839905469e-01  3.2691229507601138e-01
-    4 -4.1534123724459276e-01 -4.7942040205303499e-01 -6.2372283685814967e-01
-    5 -8.0983629907930077e-01 -7.0364522896705939e-01  1.0613059784230094e-01
-    6 -1.5349604856791370e+01  1.5522546924799940e+01  2.0756281297832874e+01
-    7  2.5720205395173057e+00 -6.5136694191526150e+00 -2.5754699982146299e+01
-    8  5.4783011177980798e+00 -1.3193790377127209e+01 -1.9732158944509290e+01
-    9  6.7823956616450456e+00  2.9328643102381267e+00  2.9267293877977238e+01
-   10  1.5701490834675309e+00 -3.8293776378819531e+00 -4.4681502716367193e-02
-   11 -3.4080685500280089e-01  6.3394138301719993e-01  4.2521300521638838e-01
-   12  3.6335920149821210e-01 -1.4542882227067147e+00  3.4250588402471536e+00
-   13  3.1021896119350991e+00 -1.3629775427304498e+00 -1.9236601260012270e-01
-   14 -1.8791529231416744e+00  4.5416896729772194e-01 -3.4214086468019449e+00
-   15  4.9947705909602841e-01  3.2294681516348525e+00  1.5065456540899641e-01
-   16  9.3152895494380115e+00 -7.2584606007912740e+00 -2.8037105174417249e+01
-   17 -1.2853807315028448e+01  1.2730457404190695e+01  2.2646649542757135e+01
-   18 -3.8896274444740597e+00 -1.8742984005196448e+01  7.8575622292818892e+01
-   19 -3.6657681210304887e+01 -2.4147367233205287e+01 -4.6880920994817359e+01
-   20  4.0110836482195197e+01  4.3026017430590635e+01 -3.0166674909873894e+01
-   21 -2.2266717418800365e+01 -2.5007792207614962e+01  7.7439548112199361e+01
-   22 -3.2986424583514150e+01 -7.4943575521934962e+00 -5.6719145374965272e+01
-   23  5.4861504180702049e+01  3.2888028352139067e+01 -2.0245497429195499e+01
-   24  1.6994333620812245e+01 -6.9071608975734406e+01  4.0281992417369800e+01
-   25 -5.0022578934028282e+01  1.0236526699813956e+01 -4.3029340089682030e+01
-   26  3.2556772729625038e+01  5.8630191330865074e+01  2.2575959885742858e+00
-   27  1.0740675179027832e+01 -7.5810812405906574e+01  2.6655288241835144e+01
-   28 -5.1859214575097845e+01  2.4967730720910470e+01 -3.5779461664571272e+01
-   29  4.1474926685469335e+01  5.0824886566985427e+01  9.1126959066595141e+00
+    1  1.0112873572811580e+00 -1.2530276549384933e+00  2.1914171798830568e+00
+    2  1.2910756618724584e+00 -1.6320587244040410e+00 -3.0856670933130275e+00
+    3  2.5417581409305202e-02 -1.3319027044403169e-02  3.5458204071365587e-02
+    4 -1.1903572341057568e-01 -5.6295979790903755e-02 -2.7900490837896463e-01
+    5 -5.1384628561765300e-01  3.3652540945011555e-01 -5.8862099577371089e-02
+    6  2.0557510022365150e-01 -2.0123835505068053e+00  1.2614266602622692e-01
+    7  1.2735793319460478e-01  1.5853467760283904e-01  1.2701822406914272e+00
+    8 -1.0845932144371644e+00  2.7620784785572590e+00 -1.1812899137169540e-01
+    9  1.4885988571079642e+00 -3.7664983214134815e+00  3.1092838634072559e+00
+   10 -7.1576372143287825e-02  3.0962708284801813e-02 -1.9638669006856277e-01
+   11 -6.7233593581762241e-01  7.8020791757188945e-01 -4.0861239677017752e-01
+   12  2.3142942085570231e+00 -4.3672211901097824e-01  1.4445175637184764e+00
+   13  1.4585640919457624e-01 -1.5151491185814414e-01 -1.4301903387021225e-01
+   14 -8.0211823601348731e-01  2.5440367515238671e-01 -3.4418722798600709e-01
+   15  3.3243392757719303e-01  6.9345316666666712e-02 -7.8979319762464939e-01
+   16  1.6228153766652689e-01 -9.7649864654379481e-01 -1.0325498581820041e+00
+   17 -2.8985741606086464e+00  5.6081200657787251e+00 -3.2210360520327095e+00
+   18 -2.4779821561789064e-02  2.3252812699411116e+00  5.7548476355559375e-01
+   19 -9.3073282073812136e-01 -2.1761428427184564e+00  5.0466585562048227e-01
+   20  5.1962859124254412e-01 -1.3823144408831962e-02  4.4616022167444958e-01
+   21 -4.8279265992792930e-01  1.3791791897341579e+00 -2.9615403241565003e-01
+   22 -5.7432971719583037e-01 -7.4279690320955927e-01  1.2017370691438947e-01
+   23  6.6583750391632179e-01 -2.5085912738116967e-01  6.5043205083268785e-01
+   24  2.4365888962669718e-01  1.3544800679852296e+00 -5.2159886075913586e-01
+   25 -1.1794061912936245e+00 -1.0316188106119735e+00 -5.6975657126355306e-01
+   26  4.6484502577860515e-01 -5.2739147192840230e-01  6.0227258976224862e-01
+   27 -7.4688344945317542e-01  1.4562803511493001e+00 -6.3143583726328756e-01
+   28 -2.3319583763082030e-01 -1.0037908986220945e+00  1.1105104982326264e-01
+   29  1.3360518412010989e+00 -4.7065699348295009e-01  5.0895089489608403e-01
 ...

From d37249787ea1791b88542ece67ef22b010a53217 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 12 Jul 2022 00:38:20 -0400
Subject: [PATCH 129/488] work around issues with Intel compilers compiling the
 GPU package

---
 src/GPU/fix_gpu.cpp    | 2 +-
 src/GPU/fix_nh_gpu.cpp | 4 ++--
 2 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/src/GPU/fix_gpu.cpp b/src/GPU/fix_gpu.cpp
index 85b4f8e0e9..3ca57133a9 100644
--- a/src/GPU/fix_gpu.cpp
+++ b/src/GPU/fix_gpu.cpp
@@ -275,7 +275,7 @@ void FixGPU::init()
   // also disallow GPU neighbor lists for hybrid styles
 
   if (force->pair_match("^hybrid",0) != nullptr) {
-    auto hybrid = dynamic_cast<PairHybrid *>( force->pair);
+    auto hybrid = dynamic_cast<PairHybrid *>(force->pair);
     for (int i = 0; i < hybrid->nstyles; i++)
       if (!utils::strmatch(hybrid->keywords[i],"/gpu$"))
         force->pair->no_virial_fdotr_compute = 1;
diff --git a/src/GPU/fix_nh_gpu.cpp b/src/GPU/fix_nh_gpu.cpp
index e90be98d6b..53999fe52c 100644
--- a/src/GPU/fix_nh_gpu.cpp
+++ b/src/GPU/fix_nh_gpu.cpp
@@ -77,7 +77,7 @@ void FixNHGPU::remap()
   double oldlo,oldhi;
   double expfac;
 
-  auto * _noalias const x = (dbl3_t *) atom->x[0];
+  dbl3_t * _noalias const x = (dbl3_t *) atom->x[0];
   int *mask = atom->mask;
   int nlocal = atom->nlocal;
   double *h = domain->h;
@@ -414,7 +414,7 @@ void FixNHGPU::nh_v_press()
     return;
   }
 
-  auto * _noalias const v = (dbl3_t *)atom->v[0];
+  dbl3_t * _noalias const v = (dbl3_t *)atom->v[0];
   int *mask = atom->mask;
   int nlocal = atom->nlocal;
   if (igroup == atom->firstgroup) nlocal = atom->nfirst;

From 51dd631a765e01b6d44455bf2486e066e2378adb Mon Sep 17 00:00:00 2001
From: AkosSeres <seresakos2000@gmail.com>
Date: Thu, 14 Jul 2022 16:57:19 +0200
Subject: [PATCH 130/488] Fix bug in vtk dump

---
 src/VTK/dump_vtk.cpp | 16 +++++++++-------
 1 file changed, 9 insertions(+), 7 deletions(-)

diff --git a/src/VTK/dump_vtk.cpp b/src/VTK/dump_vtk.cpp
index 51c6632b78..f346badfb5 100644
--- a/src/VTK/dump_vtk.cpp
+++ b/src/VTK/dump_vtk.cpp
@@ -334,13 +334,15 @@ int DumpVTK::count()
 
   // un-choose if not in region
 
-  auto region = domain->get_region_by_id(idregion);
-  if (region) {
-    region->prematch();
-    double **x = atom->x;
-    for (i = 0; i < nlocal; i++)
-      if (choose[i] && region->match(x[i][0],x[i][1],x[i][2]) == 0)
-        choose[i] = 0;
+  if (idregion) {
+    auto region = domain->get_region_by_id(idregion);
+    if (region) {
+      region->prematch();
+      double **x = atom->x;
+      for (i = 0; i < nlocal; i++)
+        if (choose[i] && region->match(x[i][0],x[i][1],x[i][2]) == 0)
+          choose[i] = 0;
+    }
   }
 
   // un-choose if any threshold criterion isn't met

From e10a66dabca6de4dcc5ee85f8ba3eb7e01aaf330 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 15 Jul 2022 05:39:17 -0400
Subject: [PATCH 131/488] allow ramp(x,y) to be used in between runs (returning
 x) and avoid division by zero on run 0

---
 doc/src/variable.rst |  4 +++-
 src/variable.cpp     | 37 +++++++++++++++++++++++++------------
 2 files changed, 28 insertions(+), 13 deletions(-)

diff --git a/doc/src/variable.rst b/doc/src/variable.rst
index 9f76f78f45..ceaa4d7245 100644
--- a/doc/src/variable.rst
+++ b/doc/src/variable.rst
@@ -685,7 +685,9 @@ of a run, according to this formula:
 The run begins on startstep and ends on stopstep.  Startstep and
 stopstep can span multiple runs, using the *start* and *stop* keywords
 of the :doc:`run <run>` command.  See the :doc:`run <run>` command for
-details of how to do this.
+details of how to do this.  If called in between runs or during a
+:doc:`run 0 <run>` command, the ramp(x,y) function will return the
+value of x.
 
 The stagger(x,y) function uses the current timestep to generate a new
 timestep.  X,y > 0 and x > y are required.  The generated timesteps
diff --git a/src/variable.cpp b/src/variable.cpp
index 878066f466..574aa26c86 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -2561,9 +2561,14 @@ double Variable::collapse_tree(Tree *tree)
     arg2 = collapse_tree(tree->second);
     if (tree->first->type != VALUE || tree->second->type != VALUE) return 0.0;
     tree->type = VALUE;
-    double delta = update->ntimestep - update->beginstep;
-    if (delta != 0.0) delta /= update->endstep - update->beginstep;
-    tree->value = arg1 + delta*(arg2-arg1);
+    if (update->whichflag == 0) {
+      tree->value = arg1;
+    } else {
+      double delta = update->ntimestep - update->beginstep;
+      if ((delta != 0.0) && (update->beginstep != update->endstep))
+        delta /= update->endstep - update->beginstep;
+      tree->value = arg1 + delta*(arg2-arg1);
+    }
     return tree->value;
   }
 
@@ -2935,9 +2940,14 @@ double Variable::eval_tree(Tree *tree, int i)
   if (tree->type == RAMP) {
     arg1 = eval_tree(tree->first,i);
     arg2 = eval_tree(tree->second,i);
-    double delta = update->ntimestep - update->beginstep;
-    if (delta != 0.0) delta /= update->endstep - update->beginstep;
-    arg = arg1 + delta*(arg2-arg1);
+    if (update->whichflag == 0) {
+      arg = arg1;
+    } else {
+      double delta = update->ntimestep - update->beginstep;
+      if ((delta != 0.0) && (update->beginstep != update->endstep))
+        delta /= update->endstep - update->beginstep;
+      arg = arg1 + delta*(arg2-arg1);
+    }
     return arg;
   }
 
@@ -3445,14 +3455,17 @@ int Variable::math_function(char *word, char *contents, Tree **tree, Tree **tree
   } else if (strcmp(word,"ramp") == 0) {
     if (narg != 2)
       print_var_error(FLERR,"Invalid math function in variable formula",ivar);
-    if (update->whichflag == 0)
-      print_var_error(FLERR,"Cannot use ramp in variable formula between runs",ivar);
     if (tree) newtree->type = RAMP;
     else {
-      double delta = update->ntimestep - update->beginstep;
-      if (delta != 0.0) delta /= update->endstep - update->beginstep;
-      double value = value1 + delta*(value2-value1);
-      argstack[nargstack++] = value;
+      if (update->whichflag == 0) {
+        argstack[nargstack++] = value1;
+      } else {
+        double delta = update->ntimestep - update->beginstep;
+        if ((delta != 0.0) && (update->beginstep != update->endstep))
+          delta /= update->endstep - update->beginstep;
+        double value = value1 + delta*(value2-value1);
+        argstack[nargstack++] = value;
+      }
     }
 
   } else if (strcmp(word,"stagger") == 0) {

From 0522284589ef0b95bce6bd582a7dd2f2821e0e3d Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Sat, 2 Jul 2022 12:18:56 -0400
Subject: [PATCH 132/488] bugfix: specials update corner case

---
 src/REACTION/fix_bond_react.cpp | 88 +++++++++++++++++++--------------
 1 file changed, 50 insertions(+), 38 deletions(-)

diff --git a/src/REACTION/fix_bond_react.cpp b/src/REACTION/fix_bond_react.cpp
index 6efb9630a2..9e2f07ba4a 100644
--- a/src/REACTION/fix_bond_react.cpp
+++ b/src/REACTION/fix_bond_react.cpp
@@ -2904,6 +2904,11 @@ void FixBondReact::update_everything()
   int nmark = nlocal;
   memory->create(mark,nmark,"bond/react:mark");
   for (int i = 0; i < nmark; i++) mark[i] = 0;
+
+  // flag used to delete special interactions
+  int *delflag;
+  memory->create(delflag,atom->maxspecial,"bond/react:delflag");
+
   tagint *tag = atom->tag;
   AtomVec *avec = atom->avec;
 
@@ -3029,62 +3034,68 @@ void FixBondReact::update_everything()
     // very nice and easy to completely overwrite special bond info for landlocked atoms
     for (int i = 0; i < update_num_mega; i++) {
       rxnID = update_mega_glove[0][i];
+      onemol = atom->molecules[unreacted_mol[rxnID]];
       twomol = atom->molecules[reacted_mol[rxnID]];
       for (int j = 0; j < twomol->natoms; j++) {
         int jj = equivalences[j][1][rxnID]-1;
-        if (atom->map(update_mega_glove[jj+1][i]) < nlocal && atom->map(update_mega_glove[jj+1][i]) >= 0) {
+        int ilocal = atom->map(update_mega_glove[jj+1][i]);
+        if (ilocal < nlocal && ilocal >= 0) {
           if (landlocked_atoms[j][rxnID] == 1) {
             for (int k = 0; k < 3; k++) {
-              nspecial[atom->map(update_mega_glove[jj+1][i])][k] = twomol->nspecial[j][k];
+              nspecial[ilocal][k] = twomol->nspecial[j][k];
             }
             for (int p = 0; p < twomol->nspecial[j][2]; p++) {
-              special[atom->map(update_mega_glove[jj+1][i])][p] = update_mega_glove[equivalences[twomol->special[j][p]-1][1][rxnID]][i];
+              special[ilocal][p] = update_mega_glove[equivalences[twomol->special[j][p]-1][1][rxnID]][i];
             }
           }
           // now delete and replace landlocked atoms from non-landlocked atoms' special info
+          // delete 1-2, 1-3, 1-4 specials individually. only delete if special exists in pre-reaction template
           if (landlocked_atoms[j][rxnID] == 0) {
-            for (int k = nspecial[atom->map(update_mega_glove[jj+1][i])][2]-1; k > -1; k--) {
-              for (int p = 0; p < twomol->natoms; p++) {
-                int pp = equivalences[p][1][rxnID]-1;
-                if (p!=j && special[atom->map(update_mega_glove[jj+1][i])][k] == update_mega_glove[pp+1][i]
-                    && landlocked_atoms[p][rxnID] == 1) {
-                  for (int n = k; n < nspecial[atom->map(update_mega_glove[jj+1][i])][2]-1; n++) {
-                    special[atom->map(update_mega_glove[jj+1][i])][n] = special[atom->map(update_mega_glove[jj+1][i])][n+1];
+            int ispec, fspec, imolspec, fmolspec, nspecdel[3];
+            for (int k = 0; k < 3; k++) nspecdel[k] = 0;
+            for (int k = 0; k < atom->maxspecial; k++) delflag[k] = 0;
+            for (int specn = 0; specn < 3; specn++) {
+              if (specn == 0) {
+                imolspec = 0;
+                ispec = 0;
+              } else {
+                imolspec = onemol->nspecial[jj][specn-1];
+                ispec = nspecial[ilocal][specn-1];
+              }
+              fmolspec = onemol->nspecial[jj][specn];
+              fspec = nspecial[ilocal][specn];
+              for (int k = ispec; k < fspec; k++) {
+                for (int p = imolspec; p < fmolspec; p++) {
+                  if (update_mega_glove[onemol->special[jj][p]][i] == special[ilocal][k]) {
+                    delflag[k] = 1;
+                    for (int m = 2; m >= specn; m--) nspecdel[m]++;
+                    break;
                   }
-                  if (k+1 > nspecial[atom->map(update_mega_glove[jj+1][i])][1]) {
-                    nspecial[atom->map(update_mega_glove[jj+1][i])][2]--;
-                  } else if (k+1 > nspecial[atom->map(update_mega_glove[jj+1][i])][0]) {
-                    nspecial[atom->map(update_mega_glove[jj+1][i])][1]--;
-                    nspecial[atom->map(update_mega_glove[jj+1][i])][2]--;
-                  } else {
-                    nspecial[atom->map(update_mega_glove[jj+1][i])][0]--;
-                    nspecial[atom->map(update_mega_glove[jj+1][i])][1]--;
-                    nspecial[atom->map(update_mega_glove[jj+1][i])][2]--;
-                  }
-                  break;
                 }
               }
             }
+            int incr = 0;
+            for (int k = 0; k < nspecial[ilocal][2]; k++)
+              if (delflag[k] == 0) special[ilocal][incr++] = special[ilocal][k];
+            for (int m = 0; m < 3; m++) nspecial[ilocal][m] -= nspecdel[m];
             // now reassign from reacted template
             for (int k = 0; k < twomol->nspecial[j][2]; k++) {
-              if (landlocked_atoms[twomol->special[j][k]-1][rxnID] == 1) {
-                if (k > twomol->nspecial[j][1] - 1) {
-                  insert_num = nspecial[atom->map(update_mega_glove[jj+1][i])][2]++;
-                } else if (k > twomol->nspecial[j][0] - 1) {
-                  insert_num = nspecial[atom->map(update_mega_glove[jj+1][i])][1]++;
-                  nspecial[atom->map(update_mega_glove[jj+1][i])][2]++;
-                } else {
-                  insert_num = nspecial[atom->map(update_mega_glove[jj+1][i])][0]++;
-                  nspecial[atom->map(update_mega_glove[jj+1][i])][1]++;
-                  nspecial[atom->map(update_mega_glove[jj+1][i])][2]++;
-                }
-                if (nspecial[atom->map(update_mega_glove[jj+1][i])][2] > atom->maxspecial)
-                  error->one(FLERR,"Bond/react special bond generation overflow");
-                for (int n = nspecial[atom->map(update_mega_glove[jj+1][i])][2]-1; n > insert_num; n--) {
-                  special[atom->map(update_mega_glove[jj+1][i])][n] = special[atom->map(update_mega_glove[jj+1][i])][n-1];
-                }
-                special[atom->map(update_mega_glove[jj+1][i])][insert_num] = update_mega_glove[equivalences[twomol->special[j][k]-1][1][rxnID]][i];
+              if (k > twomol->nspecial[j][1] - 1) {
+                insert_num = nspecial[ilocal][2]++;
+              } else if (k > twomol->nspecial[j][0] - 1) {
+                insert_num = nspecial[ilocal][1]++;
+                nspecial[ilocal][2]++;
+              } else {
+                insert_num = nspecial[ilocal][0]++;
+                nspecial[ilocal][1]++;
+                nspecial[ilocal][2]++;
               }
+              if (nspecial[ilocal][2] > atom->maxspecial)
+                error->one(FLERR,"Bond/react special bond generation overflow");
+              for (int n = nspecial[ilocal][2]-1; n > insert_num; n--) {
+                special[ilocal][n] = special[ilocal][n-1];
+              }
+              special[ilocal][insert_num] = update_mega_glove[equivalences[twomol->special[j][k]-1][1][rxnID]][i];
             }
           }
         }
@@ -3480,6 +3491,7 @@ void FixBondReact::update_everything()
     }
   }
   memory->destroy(mark);
+  memory->destroy(delflag);
 
   MPI_Allreduce(&ndelone,&ndel,1,MPI_INT,MPI_SUM,world);
 

From 6da523c8b81766503cb0355ab78d86a72703ea2e Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Sat, 2 Jul 2022 16:17:35 -0400
Subject: [PATCH 133/488] very-small-templates bugfix

---
 src/REACTION/fix_bond_react.cpp | 39 +++++++++++++++++++--------------
 1 file changed, 23 insertions(+), 16 deletions(-)

diff --git a/src/REACTION/fix_bond_react.cpp b/src/REACTION/fix_bond_react.cpp
index 9e2f07ba4a..7bfa2db866 100644
--- a/src/REACTION/fix_bond_react.cpp
+++ b/src/REACTION/fix_bond_react.cpp
@@ -1724,17 +1724,7 @@ void FixBondReact::inner_crosscheck_loop()
 
   int num_choices = 0;
   for (int i = 0; i < nfirst_neighs; i++) {
-
-    int already_assigned = 0;
-    for (int j = 0; j < onemol->natoms; j++) {
-      if (glove[j][1] == xspecial[atom->map(glove[pion][1])][i]) {
-        already_assigned = 1;
-        break;
-      }
-    }
-
-    if (already_assigned == 0 &&
-        type[(int)atom->map(xspecial[atom->map(glove[pion][1])][i])] == onemol->type[(int)onemol_xspecial[pion][neigh]-1]) {
+    if (type[(int)atom->map(xspecial[atom->map(glove[pion][1])][i])] == onemol->type[(int)onemol_xspecial[pion][neigh]-1]) {
       if (num_choices > 5) { // here failed because too many identical first neighbors. but really no limit if situation arises
         status = GUESSFAIL;
         return;
@@ -1748,11 +1738,28 @@ void FixBondReact::inner_crosscheck_loop()
   // ...actually, avail_guesses should never be zero here anyway
   if (guess_branch[avail_guesses-1] == 0) guess_branch[avail_guesses-1] = num_choices;
 
-  //std::size_t size = sizeof(tag_choices) / sizeof(tag_choices[0]);
-  std::sort(tag_choices, tag_choices + num_choices); //, std::greater<int>());
-  glove[onemol_xspecial[pion][neigh]-1][0] = onemol_xspecial[pion][neigh];
-  glove[onemol_xspecial[pion][neigh]-1][1] = tag_choices[guess_branch[avail_guesses-1]-1];
-  guess_branch[avail_guesses-1]--;
+  std::sort(tag_choices, tag_choices + num_choices);
+  for (int i = guess_branch[avail_guesses-1]-1; i >= 0; i--) {
+    int already_assigned = 0;
+    for (int j = 0; j < onemol->natoms; j++) {
+      if (glove[j][1] == tag_choices[i]) {
+        already_assigned = 1;
+        break;
+      }
+    }
+    if (already_assigned == 1) {
+      guess_branch[avail_guesses-1]--;
+      if (guess_branch[avail_guesses-1] == 0) {
+        status = REJECT;
+        return;
+      }
+    } else {
+      glove[onemol_xspecial[pion][neigh]-1][0] = onemol_xspecial[pion][neigh];
+      glove[onemol_xspecial[pion][neigh]-1][1] = tag_choices[i];
+      guess_branch[avail_guesses-1]--;
+      break;
+    }
+  }
 
   //another check for ghost atoms. perhaps remove the one in make_a_guess
   if (atom->map(glove[(int)onemol_xspecial[pion][neigh]-1][1]) < 0) {

From c9925f64f7b854fe7f1de5628d40a5f9510ddf50 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 2 Jul 2022 19:38:37 -0400
Subject: [PATCH 134/488] cosmetic changes, silence warnings, avoid temporary
 char buffers

---
 src/REACTION/fix_bond_react.cpp | 182 +++++++++++++++-----------------
 1 file changed, 85 insertions(+), 97 deletions(-)

diff --git a/src/REACTION/fix_bond_react.cpp b/src/REACTION/fix_bond_react.cpp
index 7bfa2db866..0405971bdd 100644
--- a/src/REACTION/fix_bond_react.cpp
+++ b/src/REACTION/fix_bond_react.cpp
@@ -289,9 +289,9 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
       char *str = utils::strdup(&arg[iarg][2]);
       var_id[NEVERY][rxn] = input->variable->find(str);
       if (var_id[NEVERY][rxn] < 0)
-        error->all(FLERR,"Bond/react: Variable name does not exist");
+        error->all(FLERR,"Fix bond/react: Variable name does not exist");
       if (!input->variable->equalstyle(var_id[NEVERY][rxn]))
-        error->all(FLERR,"Bond/react: Variable is not equal-style");
+        error->all(FLERR,"Fix bond/react: Variable is not equal-style");
       var_flag[NEVERY][rxn] = 1;
       delete [] str;
     } else {
@@ -305,9 +305,9 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
       char *str = utils::strdup(&arg[iarg][2]);
       var_id[RMIN][rxn] = input->variable->find(str);
       if (var_id[RMIN][rxn] < 0)
-        error->all(FLERR,"Bond/react: Variable name does not exist");
+        error->all(FLERR,"Fix bond/react: Variable name does not exist");
       if (!input->variable->equalstyle(var_id[RMIN][rxn]))
-        error->all(FLERR,"Bond/react: Variable is not equal-style");
+        error->all(FLERR,"Fix bond/react: Variable is not equal-style");
       double cutoff = input->variable->compute_equal(var_id[RMIN][rxn]);
       cutsq[rxn][0] = cutoff*cutoff;
       var_flag[RMIN][rxn] = 1;
@@ -324,9 +324,9 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
       char *str = utils::strdup(&arg[iarg][2]);
       var_id[RMAX][rxn] = input->variable->find(str);
       if (var_id[RMAX][rxn] < 0)
-        error->all(FLERR,"Bond/react: Variable name does not exist");
+        error->all(FLERR,"Fix bond/react: Variable name does not exist");
       if (!input->variable->equalstyle(var_id[RMAX][rxn]))
-        error->all(FLERR,"Bond/react: Variable is not equal-style");
+        error->all(FLERR,"Fix bond/react: Variable is not equal-style");
       double cutoff = input->variable->compute_equal(var_id[RMAX][rxn]);
       cutsq[rxn][1] = cutoff*cutoff;
       var_flag[RMAX][rxn] = 1;
@@ -359,9 +359,9 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
           char *str = utils::strdup(&arg[iarg+1][2]);
           var_id[PROB][rxn] = input->variable->find(str);
           if (var_id[PROB][rxn] < 0)
-            error->all(FLERR,"Bond/react: Variable name does not exist");
+            error->all(FLERR,"Fix bond/react: Variable name does not exist");
           if (!input->variable->equalstyle(var_id[PROB][rxn]))
-            error->all(FLERR,"Bond/react: Variable is not equal-style");
+            error->all(FLERR,"Fix bond/react: Variable is not equal-style");
           fraction[rxn] = input->variable->compute_equal(var_id[PROB][rxn]);
           var_flag[PROB][rxn] = 1;
           delete [] str;
@@ -397,7 +397,7 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
         if (strcmp(arg[iarg+1],"no") == 0) custom_charges_fragid[rxn] = -1; //default
         else {
           custom_charges_fragid[rxn] = atom->molecules[unreacted_mol[rxn]]->findfragment(arg[iarg+1]);
-          if (custom_charges_fragid[rxn] < 0) error->one(FLERR,"Bond/react: Molecule fragment for "
+          if (custom_charges_fragid[rxn] < 0) error->one(FLERR,"Fix bond/react: Molecule fragment for "
                                                          "'custom_charges' keyword does not exist");
         }
         iarg += 2;
@@ -407,7 +407,7 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
         if (strcmp(arg[iarg+1],"off") == 0) molecule_keyword[rxn] = OFF; //default
         else if (strcmp(arg[iarg+1],"inter") == 0) molecule_keyword[rxn] = INTER;
         else if (strcmp(arg[iarg+1],"intra") == 0) molecule_keyword[rxn] = INTRA;
-        else error->one(FLERR,"Bond/react: Illegal option for 'molecule' keyword");
+        else error->one(FLERR,"Fix bond/react: Illegal option for 'molecule' keyword");
         iarg += 2;
       } else if (strcmp(arg[iarg],"modify_create") == 0) {
         if (iarg++ > narg) error->all(FLERR,"Illegal fix bond/react command: "
@@ -419,7 +419,7 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
             if (strcmp(arg[iarg+1],"all") == 0) modify_create_fragid[rxn] = -1; //default
             else {
               modify_create_fragid[rxn] = atom->molecules[reacted_mol[rxn]]->findfragment(arg[iarg+1]);
-              if (modify_create_fragid[rxn] < 0) error->one(FLERR,"Bond/react: Molecule fragment for "
+              if (modify_create_fragid[rxn] < 0) error->one(FLERR,"Fix bond/react: Molecule fragment for "
                                                              "'modify_create' keyword does not exist");
             }
             iarg += 2;
@@ -477,9 +477,9 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
     read(i);
     fclose(fp);
     if (ncreate == 0 && onemol->natoms != twomol->natoms)
-      error->all(FLERR,"Bond/react: Reaction templates must contain the same number of atoms");
+      error->all(FLERR,"Fix bond/react: Reaction templates must contain the same number of atoms");
     else if (ncreate > 0 && onemol->natoms + ncreate != twomol->natoms)
-      error->all(FLERR,"Bond/react: Incorrect number of created atoms");
+      error->all(FLERR,"Fix bond/react: Incorrect number of created atoms");
     iatomtype[i] = onemol->type[ibonding[i]-1];
     jatomtype[i] = onemol->type[jbonding[i]-1];
     find_landlocked_atoms(i);
@@ -507,7 +507,7 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
   delete [] files;
 
   if (atom->molecular != Atom::MOLECULAR)
-    error->all(FLERR,"Bond/react: Cannot use fix bond/react with non-molecular systems");
+    error->all(FLERR,"Fix bond/react: Cannot use fix bond/react with non-molecular systems");
 
   // check if bonding atoms are 1-2, 1-3, or 1-4 bonded neighbors
   // if so, we don't need non-bonded neighbor list
@@ -799,7 +799,7 @@ void FixBondReact::init()
   for (int i = 0; i < nreacts; i++) {
     if (!utils::strmatch(force->pair_style,"^hybrid"))
       if (force->pair == nullptr || cutsq[i][1] > force->pair->cutsq[iatomtype[i]][jatomtype[i]])
-        error->all(FLERR,"Bond/react: Fix bond/react cutoff is longer than pairwise cutoff");
+        error->all(FLERR,"Fix bond/react: Fix bond/react cutoff is longer than pairwise cutoff");
   }
 
   // need a half neighbor list, built every Nevery steps
@@ -1357,7 +1357,7 @@ void FixBondReact::superimpose_algorithm()
         // let's go ahead and catch the simplest of hangs
         //if (hang_catch > onemol->natoms*4)
         if (hang_catch > atom->nlocal*30) {
-          error->one(FLERR,"Bond/react: Excessive iteration of superimpose algorithm. "
+          error->one(FLERR,"Fix bond/react: Excessive iteration of superimpose algorithm. "
               "Please check that all pre-reaction template atoms are linked to an initiator atom, "
               "via at least one path that does not involve edge atoms.");
         }
@@ -1482,7 +1482,7 @@ void FixBondReact::make_a_guess()
 
   for (int i = 0; i < nxspecial[atom->map(glove[pion][1])][0]; i++) {
     if (atom->map(xspecial[atom->map(glove[pion][1])][i]) < 0) {
-      error->one(FLERR,"Bond/react: Fix bond/react needs ghost atoms from further away"); // parallel issues.
+      error->one(FLERR,"Fix bond/react: Fix bond/react needs ghost atoms from further away"); // parallel issues.
     }
     if (i_limit_tags[(int)atom->map(xspecial[atom->map(glove[pion][1])][i])] != 0) {
       status = GUESSFAIL;
@@ -1593,7 +1593,7 @@ void FixBondReact::check_a_neighbor()
 
             //another check for ghost atoms. perhaps remove the one in make_a_guess
             if (atom->map(glove[(int)onemol_xspecial[pion][neigh]-1][1]) < 0) {
-              error->one(FLERR,"Bond/react: Fix bond/react needs ghost atoms from further away");
+              error->one(FLERR,"Fix bond/react: Fix bond/react needs ghost atoms from further away");
             }
 
             for (int j = 0; j < onemol_nxspecial[onemol_xspecial[pion][neigh]-1][0]; j++) {
@@ -1645,7 +1645,7 @@ void FixBondReact::check_a_neighbor()
 
         //another check for ghost atoms. perhaps remove the one in make_a_guess
         if (atom->map(glove[(int)onemol_xspecial[pion][neigh]-1][1]) < 0) {
-          error->one(FLERR,"Bond/react: Fix bond/react needs ghost atoms from further away");
+          error->one(FLERR,"Fix bond/react: Fix bond/react needs ghost atoms from further away");
         }
 
         for (int ii = 0; ii < onemol_nxspecial[onemol_xspecial[pion][neigh]-1][0]; ii++) {
@@ -1687,7 +1687,7 @@ void FixBondReact::crosscheck_the_neighbor()
         glove[onemol_xspecial[pion][trace]-1][0] == 0) {
 
       if (avail_guesses == MAXGUESS) {
-        error->warning(FLERR,"Bond/react: Fix bond/react failed because MAXGUESS set too small. ask developer for info");
+        error->warning(FLERR,"Fix bond/react: Fix bond/react failed because MAXGUESS set too small. ask developer for info");
         status = GUESSFAIL;
         return;
       }
@@ -1763,7 +1763,7 @@ void FixBondReact::inner_crosscheck_loop()
 
   //another check for ghost atoms. perhaps remove the one in make_a_guess
   if (atom->map(glove[(int)onemol_xspecial[pion][neigh]-1][1]) < 0) {
-    error->one(FLERR,"Bond/react: Fix bond/react needs ghost atoms from further away");
+    error->one(FLERR,"Fix bond/react: Fix bond/react needs ghost atoms from further away");
   }
 
   if (guess_branch[avail_guesses-1] == 0) avail_guesses--;
@@ -2117,7 +2117,8 @@ get per-atom variable names used by  custom constraint
 
 void FixBondReact::customvarnames()
 {
-  int pos,pos1,pos2,pos3,prev3;
+  std::size_t pos,pos1,pos2,pos3;
+  int prev3;
   std::string varstr,argstr,varid;
 
   // search all constraints' varstr for special 'rxn' functions
@@ -2131,19 +2132,19 @@ void FixBondReact::customvarnames()
         prev3 = -1;
         while (true) {
           // find next reaction special function occurrence
-          pos1 = INT_MAX;
+          pos1 = std::string::npos;
           for (int i = 0; i < nrxnfunction; i++) {
             pos = varstr.find(rxnfunclist[i],prev3+1);
             if (pos == std::string::npos) continue;
             if (pos < pos1) pos1 = pos;
           }
-          if (pos1 == INT_MAX) break;
+          if (pos1 == std::string::npos) break;
 
           pos2 = varstr.find("(",pos1);
           pos3 = varstr.find(")",pos2);
           if (pos2 == std::string::npos || pos3 == std::string::npos)
-            error->all(FLERR,"Bond/react: Illegal rxn function syntax\n");
-          prev3 = pos3;
+            error->all(FLERR,"Fix bond/react: Illegal rxn function syntax\n");
+          prev3 = (int)pos3;
           argstr = varstr.substr(pos2+1,pos3-pos2-1);
           argstr.erase(remove_if(argstr.begin(), argstr.end(), isspace), argstr.end()); // remove whitespace
           pos2 = argstr.find(",");
@@ -2188,15 +2189,15 @@ void FixBondReact::get_customvars()
   }
   for (int i = 0; i < ncustomvars; i++) {
     varid = customvarstrs[i];
-    if (varid.substr(0,2) != "v_") error->all(FLERR,"Bond/react: Reaction special function variable "
+    if (varid.substr(0,2) != "v_") error->all(FLERR,"Fix bond/react: Reaction special function variable "
                                      "name should begin with 'v_'");
     varid = varid.substr(2);
     int ivar = input->variable->find(varid.c_str());
     if (ivar < 0)
-      error->all(FLERR,"Bond/react: Reaction special function variable "
+      error->all(FLERR,"Fix bond/react: Reaction special function variable "
                                    "name does not exist");
     if (!input->variable->atomstyle(ivar))
-      error->all(FLERR,"Bond/react: Reaction special function must "
+      error->all(FLERR,"Fix bond/react: Reaction special function must "
                                    "reference an atom-style variable");
 
     input->variable->compute_atom(ivar,igroup,tempvvec,1,0);
@@ -2211,7 +2212,8 @@ evaulate expression for variable constraint
 
 double FixBondReact::custom_constraint(const std::string& varstr)
 {
-  int pos,pos1,pos2,pos3,irxnfunc;
+  std::size_t pos,pos1,pos2,pos3;
+  int irxnfunc;
   int prev3 = -1;
   double val;
   std::string argstr,varid,fragid,evlcat;
@@ -2220,7 +2222,7 @@ double FixBondReact::custom_constraint(const std::string& varstr)
   // search varstr for special 'rxn' functions
   while (true) {
     // find next reaction special function occurrence
-    pos1 = INT_MAX;
+    pos1 = std::string::npos;
     for (int i = 0; i < nrxnfunction; i++) {
       pos = varstr.find(rxnfunclist[i],prev3+1);
       if (pos == std::string::npos) continue;
@@ -2229,13 +2231,13 @@ double FixBondReact::custom_constraint(const std::string& varstr)
         irxnfunc = i;
       }
     }
-    if (pos1 == INT_MAX) break;
+    if (pos1 == std::string::npos) break;
 
     fragid = "all"; // operate over entire reaction site by default
     pos2 = varstr.find("(",pos1);
     pos3 = varstr.find(")",pos2);
     if (pos2 == std::string::npos || pos3 == std::string::npos)
-      error->one(FLERR,"Bond/react: Illegal rxn function syntax\n");
+      error->one(FLERR,"Fix bond/react: Illegal rxn function syntax\n");
     evlstr.push_back(varstr.substr(prev3+1,pos1-(prev3+1)));
     prev3 = pos3;
     argstr = varstr.substr(pos2+1,pos3-pos2-1);
@@ -2274,13 +2276,13 @@ double FixBondReact::rxnfunction(const std::string& rxnfunc, const std::string&
   // variable name should always be found, at this point
   // however, let's double check for completeness
   if (ivar < 0)
-    error->one(FLERR,"Bond/react: Reaction special function variable "
+    error->one(FLERR,"Fix bond/react: Reaction special function variable "
                                  "name does not exist");
 
   int ifrag = -1;
   if (fragid != "all") {
     ifrag = onemol->findfragment(fragid.c_str());
-    if (ifrag < 0) error->one(FLERR,"Bond/react: Molecule fragment "
+    if (ifrag < 0) error->one(FLERR,"Fix bond/react: Molecule fragment "
                               "in reaction special function does not exist");
   }
 
@@ -2427,13 +2429,11 @@ void FixBondReact::find_landlocked_atoms(int myrxn)
   // bad molecule templates check
   // if atoms change types, but aren't landlocked, that's bad
   for (int i = 0; i < twomol->natoms; i++) {
-    if (create_atoms[i][myrxn] == 0) {
-      if (twomol->type[i] != onemol->type[equivalences[i][1][myrxn]-1] && landlocked_atoms[i][myrxn] == 0) {
-        char str[128];
-        snprintf(str,128,"Bond/react: Atom type affected by reaction %s too close to template edge",rxn_name[myrxn]);
-        error->all(FLERR,str);
-      }
-    }
+    if ((create_atoms[i][myrxn] == 0) &&
+        (twomol->type[i] != onemol->type[equivalences[i][1][myrxn]-1]) &&
+        (landlocked_atoms[i][myrxn] == 0))
+      error->all(FLERR, "Fix bond/react: Atom type affected by reaction {} is too close "
+                 "to template edge", rxn_name[myrxn]);
   }
 
   // additionally, if a bond changes type, but neither involved atom is landlocked, bad
@@ -2448,25 +2448,19 @@ void FixBondReact::find_landlocked_atoms(int myrxn)
             int onemol_batom;
             for (int m = 0; m < onemol->num_bond[onemol_atomi-1]; m++) {
               onemol_batom = onemol->bond_atom[onemol_atomi-1][m];
-              if (onemol_batom == equivalences[twomol_atomj-1][1][myrxn]) {
-                if (twomol->bond_type[i][j] != onemol->bond_type[onemol_atomi-1][m]) {
-                  char str[128];
-                  snprintf(str,128,"Bond/react: Bond type affected by reaction %s too close to template edge",rxn_name[myrxn]);
-                  error->all(FLERR,str);
-                }
-              }
+              if ((onemol_batom == equivalences[twomol_atomj-1][1][myrxn]) &&
+                  (twomol->bond_type[i][j] != onemol->bond_type[onemol_atomi-1][m]))
+                error->all(FLERR, "Fix bond/react: Bond type affected by reaction {} is "
+                           "too close to template edge",rxn_name[myrxn]);
             }
             if (newton_bond) {
               int onemol_atomj = equivalences[twomol_atomj-1][1][myrxn];
               for (int m = 0; m < onemol->num_bond[onemol_atomj-1]; m++) {
                 onemol_batom = onemol->bond_atom[onemol_atomj-1][m];
-                if (onemol_batom == equivalences[i][1][myrxn]) {
-                  if (twomol->bond_type[i][j] != onemol->bond_type[onemol_atomj-1][m]) {
-                    char str[128];
-                    snprintf(str,128,"Bond/react: Bond type affected by reaction %s too close to template edge",rxn_name[myrxn]);
-                    error->all(FLERR,str);
-                  }
-                }
+                if ((onemol_batom == equivalences[i][1][myrxn]) &&
+                    (twomol->bond_type[i][j] != onemol->bond_type[onemol_atomj-1][m]))
+                  error->all(FLERR, "Fix bond/react: Bond type affected by reaction {} is "
+                             "too close to template edge",rxn_name[myrxn]);
               }
             }
           }
@@ -2481,7 +2475,7 @@ void FixBondReact::find_landlocked_atoms(int myrxn)
       int ii = reverse_equiv[i][1][myrxn] - 1;
       for (int j = 0; j < twomol_nxspecial[ii][0]; j++) {
         if (delete_atoms[equivalences[twomol_xspecial[ii][j]-1][1][myrxn]-1][myrxn] == 0) {
-          error->all(FLERR,"Bond/react: A deleted atom cannot remain bonded to an atom that is not deleted");
+          error->all(FLERR,"Fix bond/react: A deleted atom cannot remain bonded to an atom that is not deleted");
         }
       }
     }
@@ -2490,20 +2484,18 @@ void FixBondReact::find_landlocked_atoms(int myrxn)
   // also, if atoms change number of bonds, but aren't landlocked, that could be bad
   if (me == 0)
     for (int i = 0; i < twomol->natoms; i++) {
-      if (create_atoms[i][myrxn] == 0) {
-        if (twomol_nxspecial[i][0] != onemol_nxspecial[equivalences[i][1][myrxn]-1][0] && landlocked_atoms[i][myrxn] == 0) {
-          char str[128];
-          snprintf(str,128,"Bond/react: Atom affected by reaction %s too close to template edge",rxn_name[myrxn]);
-          error->warning(FLERR,str);
+      if ((create_atoms[i][myrxn] == 0) &&
+          (twomol_nxspecial[i][0] != onemol_nxspecial[equivalences[i][1][myrxn]-1][0]) &&
+          (landlocked_atoms[i][myrxn] == 0))
+        error->warning(FLERR, "Fix bond/react: Atom affected by reaction {} is too close "
+                       "to template edge",rxn_name[myrxn]);
           break;
-        }
-      }
     }
 
   // finally, if a created atom is not landlocked, bad!
   for (int i = 0; i < twomol->natoms; i++) {
     if (create_atoms[i][myrxn] == 1 && landlocked_atoms[i][myrxn] == 0) {
-      error->one(FLERR,"Bond/react: Created atom too close to template edge");
+      error->one(FLERR,"Fix bond/react: Created atom too close to template edge");
     }
   }
 }
@@ -3098,7 +3090,7 @@ void FixBondReact::update_everything()
                 nspecial[ilocal][2]++;
               }
               if (nspecial[ilocal][2] > atom->maxspecial)
-                error->one(FLERR,"Bond/react special bond generation overflow");
+                error->one(FLERR,"Fix bond/react special bond generation overflow");
               for (int n = nspecial[ilocal][2]-1; n > insert_num; n--) {
                 special[ilocal][n] = special[ilocal][n-1];
               }
@@ -3191,7 +3183,7 @@ void FixBondReact::update_everything()
                     dynamic_cast<FixBondHistory *>(ihistory)->check_cache(atom->map(update_mega_glove[jj+1][i]), insert_num);
                 num_bond[atom->map(update_mega_glove[jj+1][i])]++;
                 if (num_bond[atom->map(update_mega_glove[jj+1][i])] > atom->bond_per_atom)
-                  error->one(FLERR,"Bond/react topology/atom exceed system topology/atom");
+                  error->one(FLERR,"Fix bond/react topology/atom exceed system topology/atom");
                 delta_bonds++;
               }
             }
@@ -3271,7 +3263,7 @@ void FixBondReact::update_everything()
                   angle_atom3[atom->map(update_mega_glove[jj+1][i])][insert_num] = update_mega_glove[equivalences[twomol->angle_atom3[j][p]-1][1][rxnID]][i];
                   num_angle[atom->map(update_mega_glove[jj+1][i])]++;
                   if (num_angle[atom->map(update_mega_glove[jj+1][i])] > atom->angle_per_atom)
-                    error->one(FLERR,"Bond/react topology/atom exceed system topology/atom");
+                    error->one(FLERR,"Fix bond/react topology/atom exceed system topology/atom");
                   delta_angle++;
                 }
               }
@@ -3354,7 +3346,7 @@ void FixBondReact::update_everything()
                   dihedral_atom4[atom->map(update_mega_glove[jj+1][i])][insert_num] = update_mega_glove[equivalences[twomol->dihedral_atom4[j][p]-1][1][rxnID]][i];
                   num_dihedral[atom->map(update_mega_glove[jj+1][i])]++;
                   if (num_dihedral[atom->map(update_mega_glove[jj+1][i])] > atom->dihedral_per_atom)
-                    error->one(FLERR,"Bond/react topology/atom exceed system topology/atom");
+                    error->one(FLERR,"Fix bond/react topology/atom exceed system topology/atom");
                   delta_dihed++;
                 }
               }
@@ -3437,7 +3429,7 @@ void FixBondReact::update_everything()
                   improper_atom4[atom->map(update_mega_glove[jj+1][i])][insert_num] = update_mega_glove[equivalences[twomol->improper_atom4[j][p]-1][1][rxnID]][i];
                   num_improper[atom->map(update_mega_glove[jj+1][i])]++;
                   if (num_improper[atom->map(update_mega_glove[jj+1][i])] > atom->improper_per_atom)
-                    error->one(FLERR,"Bond/react topology/atom exceed system topology/atom");
+                    error->one(FLERR,"Fix bond/react topology/atom exceed system topology/atom");
                   delta_imprp++;
                 }
               }
@@ -3609,7 +3601,7 @@ int FixBondReact::insert_atoms(tagint **my_mega_glove, int iupdate)
       int ipre = equivalences[j][1][rxnID]-1; // equiv pre-reaction template index
       if (!create_atoms[j][rxnID] && !delete_atoms[ipre][rxnID]) {
         if (atom->map(my_mega_glove[ipre+1][iupdate]) < 0) {
-          printf("WARNING: eligible atoms skipped for created-atoms fit on %d\n",me);
+          error->warning(FLERR," eligible atoms skipped for created-atoms fit on rank {}\n",me);
           continue;
         }
         iatom = atom->map(my_mega_glove[ipre+1][iupdate]);
@@ -3812,7 +3804,7 @@ void FixBondReact::read(int myrxn)
 
   // skip 1st line of file
   eof = fgets(line,MAXLINE,fp);
-  if (eof == nullptr) error->one(FLERR,"Bond/react: Unexpected end of superimpose file");
+  if (eof == nullptr) error->one(FLERR,"Fix bond/react: Unexpected end of superimpose file");
 
   // read header lines
   // skip blank lines or lines that start with "#"
@@ -3833,7 +3825,7 @@ void FixBondReact::read(int myrxn)
     else if (strstr(line,"equivalences")) {
       sscanf(line,"%d",&nequivalent);
       if (nequivalent != onemol->natoms)
-        error->one(FLERR,"Bond/react: Number of equivalences in map file must "
+        error->one(FLERR,"Fix bond/react: Number of equivalences in map file must "
                    "equal number of atoms in reaction templates");
     }
     else if (strstr(line,"deleteIDs")) sscanf(line,"%d",&ndelete);
@@ -3857,16 +3849,16 @@ void FixBondReact::read(int myrxn)
   while (strlen(keyword)) {
     if (strcmp(keyword,"InitiatorIDs") == 0 || strcmp(keyword,"BondingIDs") == 0) {
       if (strcmp(keyword,"BondingIDs") == 0)
-        if (me == 0) error->warning(FLERR,"Bond/react: The BondingIDs section title has been deprecated. Please use InitiatorIDs instead.");
+        if (me == 0) error->warning(FLERR,"Fix bond/react: The BondingIDs section title has been deprecated. Please use InitiatorIDs instead.");
       bondflag = 1;
       readline(line);
       sscanf(line,"%d",&ibonding[myrxn]);
       if (ibonding[myrxn] > onemol->natoms)
-        error->one(FLERR,"Bond/react: Invalid template atom ID in map file");
+        error->one(FLERR,"Fix bond/react: Invalid template atom ID in map file");
       readline(line);
       sscanf(line,"%d",&jbonding[myrxn]);
       if (jbonding[myrxn] > onemol->natoms)
-        error->one(FLERR,"Bond/react: Invalid template atom ID in map file");
+        error->one(FLERR,"Fix bond/react: Invalid template atom ID in map file");
     } else if (strcmp(keyword,"EdgeIDs") == 0) {
       EdgeIDs(line, myrxn);
     } else if (strcmp(keyword,"Equivalences") == 0) {
@@ -3880,7 +3872,7 @@ void FixBondReact::read(int myrxn)
       ChiralCenters(line, myrxn);
     } else if (strcmp(keyword,"Constraints") == 0) {
       ReadConstraints(line, myrxn);
-    } else error->one(FLERR,"Bond/react: Unknown section in map file");
+    } else error->one(FLERR,"Fix bond/react: Unknown section in map file");
 
     parse_keyword(1,line,keyword);
 
@@ -3888,7 +3880,7 @@ void FixBondReact::read(int myrxn)
 
   // error check
   if (bondflag == 0 || equivflag == 0)
-    error->all(FLERR,"Bond/react: Map file missing InitiatorIDs or Equivalences section\n");
+    error->all(FLERR,"Fix bond/react: Map file missing InitiatorIDs or Equivalences section\n");
 }
 
 void FixBondReact::EdgeIDs(char *line, int myrxn)
@@ -3900,7 +3892,7 @@ void FixBondReact::EdgeIDs(char *line, int myrxn)
     readline(line);
     sscanf(line,"%d",&tmp);
     if (tmp > onemol->natoms)
-      error->one(FLERR,"Bond/react: Invalid template atom ID in map file");
+      error->one(FLERR,"Fix bond/react: Invalid template atom ID in map file");
     edge[tmp-1][myrxn] = 1;
   }
 }
@@ -3913,7 +3905,7 @@ void FixBondReact::Equivalences(char *line, int myrxn)
     readline(line);
     sscanf(line,"%d %d",&tmp1,&tmp2);
     if (tmp1 > onemol->natoms || tmp2 > twomol->natoms)
-      error->one(FLERR,"Bond/react: Invalid template atom ID in map file");
+      error->one(FLERR,"Fix bond/react: Invalid template atom ID in map file");
     //equivalences is-> clmn 1: post-reacted, clmn 2: pre-reacted
     equivalences[tmp2-1][0][myrxn] = tmp2;
     equivalences[tmp2-1][1][myrxn] = tmp1;
@@ -3930,7 +3922,7 @@ void FixBondReact::DeleteAtoms(char *line, int myrxn)
     readline(line);
     sscanf(line,"%d",&tmp);
     if (tmp > onemol->natoms)
-      error->one(FLERR,"Bond/react: Invalid template atom ID in map file");
+      error->one(FLERR,"Fix bond/react: Invalid template atom ID in map file");
     delete_atoms[tmp-1][myrxn] = 1;
   }
 }
@@ -3962,17 +3954,17 @@ void FixBondReact::ChiralCenters(char *line, int myrxn)
     readline(line);
     sscanf(line,"%d",&tmp);
     if (tmp > onemol->natoms)
-      error->one(FLERR,"Bond/react: Invalid template atom ID in map file");
+      error->one(FLERR,"Fix bond/react: Invalid template atom ID in map file");
     chiral_atoms[tmp-1][0][myrxn] = 1;
     if (onemol->xflag == 0)
-      error->one(FLERR,"Bond/react: Molecule template 'Coords' section required for chiralIDs keyword");
+      error->one(FLERR,"Fix bond/react: Molecule template 'Coords' section required for chiralIDs keyword");
     if ((int) onemol_nxspecial[tmp-1][0] != 4)
-      error->one(FLERR,"Bond/react: Chiral atoms must have exactly four first neighbors");
+      error->one(FLERR,"Fix bond/react: Chiral atoms must have exactly four first neighbors");
     for (int j = 0; j < 4; j++) {
       for (int k = j+1; k < 4; k++) {
         if (onemol->type[onemol_xspecial[tmp-1][j]-1] ==
             onemol->type[onemol_xspecial[tmp-1][k]-1])
-          error->one(FLERR,"Bond/react: First neighbors of chiral atoms must be of mutually different types");
+          error->one(FLERR,"Fix bond/react: First neighbors of chiral atoms must be of mutually different types");
       }
     }
     // record order of atom types, and coords
@@ -3998,7 +3990,7 @@ void FixBondReact::ReadConstraints(char *line, int myrxn)
   for (int i = 0; i < nconstraints[myrxn]; i++) {
     readline(line);
     // find left parentheses, add to constraintstr, and update line
-    for (int j = 0; j < strlen(line); j++) {
+    for (int j = 0; j < (int)strlen(line); j++) {
       if (line[j] == '(') strcat(constraintstr[myrxn],"(");
       if (isalpha(line[j])) {
         line = line + j;
@@ -4017,7 +4009,7 @@ void FixBondReact::ReadConstraints(char *line, int myrxn)
       while (lptr[0] != ' ') lptr++; // skip second 'word'
     }
     // find right parentheses
-    for (int j = 0; j < strlen(lptr); j++)
+    for (int j = 0; j < (int)strlen(lptr); j++)
       if (lptr[j] == ')') strcat(constraintstr[myrxn],")");
     // find logic symbols, and trim line via ptr
     if ((ptr = strstr(lptr,"&&"))) {
@@ -4078,14 +4070,14 @@ void FixBondReact::ReadConstraints(char *line, int myrxn)
       constraints[i][myrxn].id[0] = -1; // optional molecule fragment
       if (isalpha(strargs[0][0])) {
         int ifragment = onemol->findfragment(strargs[0]);
-        if (ifragment < 0) error->one(FLERR,"Bond/react: Molecule fragment does not exist");
+        if (ifragment < 0) error->one(FLERR,"Fix bond/react: Molecule fragment does not exist");
         else constraints[i][myrxn].id[0] = ifragment;
       }
     } else if (strcmp(constraint_type,"custom") == 0) {
       constraints[i][myrxn].type = CUSTOM;
       std::vector<std::string> args = utils::split_words(line);
       constraints[i][myrxn].str = args[1];
-    } else error->one(FLERR,"Bond/react: Illegal constraint type in 'Constraints' section of map file");
+    } else error->one(FLERR,"Fix bond/react: Illegal constraint type in 'Constraints' section of map file");
   }
   strcat(constraintstr[myrxn],")"); // close boolean constraint logic string
   delete [] constraint_type;
@@ -4102,12 +4094,12 @@ void FixBondReact::readID(char *strarg, int iconstr, int myrxn, int i)
   if (isalpha(strarg[0])) {
     constraints[iconstr][myrxn].idtype[i] = FRAG; // fragment vs. atom ID flag
     int ifragment = onemol->findfragment(strarg);
-    if (ifragment < 0) error->one(FLERR,"Bond/react: Molecule fragment does not exist");
+    if (ifragment < 0) error->one(FLERR,"Fix bond/react: Molecule fragment does not exist");
     constraints[iconstr][myrxn].id[i] = ifragment;
   } else {
     constraints[iconstr][myrxn].idtype[i] = ATOM; // fragment vs. atom ID flag
     int iatom = atoi(strarg);
-    if (iatom > onemol->natoms) error->one(FLERR,"Bond/react: Invalid template atom ID in map file");
+    if (iatom > onemol->natoms) error->one(FLERR,"Fix bond/react: Invalid template atom ID in map file");
     constraints[iconstr][myrxn].id[i] = iatom;
   }
 }
@@ -4115,11 +4107,7 @@ void FixBondReact::readID(char *strarg, int iconstr, int myrxn, int i)
 void FixBondReact::open(char *file)
 {
   fp = fopen(file,"r");
-  if (fp == nullptr) {
-    char str[128];
-    snprintf(str,128,"Bond/react: Cannot open map file %s",file);
-    error->one(FLERR,str);
-  }
+  if (fp == nullptr) error->one(FLERR, "Fix bond/react: Cannot open map file {}",file);
 }
 
 void FixBondReact::readline(char *line)
@@ -4130,7 +4118,7 @@ void FixBondReact::readline(char *line)
     else n = strlen(line) + 1;
   }
   MPI_Bcast(&n,1,MPI_INT,0,world);
-  if (n == 0) error->all(FLERR,"Bond/react: Unexpected end of map file");
+  if (n == 0) error->all(FLERR,"Fix bond/react: Unexpected end of map file");
   MPI_Bcast(line,n,MPI_CHAR,0,world);
 }
 

From 713215269327288ee00ded3c2a647ad0788bb277 Mon Sep 17 00:00:00 2001
From: Jacob Gissinger <jrgiss05@gmail.com>
Date: Wed, 13 Jul 2022 11:39:30 -0400
Subject: [PATCH 135/488] Update Errors_messages.rst

---
 doc/src/Errors_messages.rst | 118 ++++++++++++++++++------------------
 1 file changed, 59 insertions(+), 59 deletions(-)

diff --git a/doc/src/Errors_messages.rst b/doc/src/Errors_messages.rst
index 4e216828d3..4f4cda32e5 100644
--- a/doc/src/Errors_messages.rst
+++ b/doc/src/Errors_messages.rst
@@ -476,65 +476,6 @@ Doc page with :doc:`WARNING messages <Errors_warnings>`
 *Bonds defined but no bond types*
    The data file header lists bonds but no bond types.
 
-*Bond/react: Cannot use fix bond/react with non-molecular systems*
-   Only systems with bonds that can be changed can be used. Atom_style
-   template does not qualify.
-
-*Bond/react: Invalid template atom ID in map file*
-   Atom IDs in molecule templates range from 1 to the number of atoms in the template.
-
-*Bond/react: Rmax cutoff is longer than pairwise cutoff*
-   This is not allowed because bond creation is done using the pairwise
-   neighbor list.
-
-*Bond/react: Molecule template ID for fix bond/react does not exist*
-   A valid molecule template must have been created with the molecule
-   command.
-
-*Bond/react: Reaction templates must contain the same number of atoms*
-   There should be a one-to-one correspondence between atoms in the
-   pre-reacted and post-reacted templates, as specified by the map file.
-
-*Bond/react: Unknown section in map file*
-   Please ensure reaction map files are properly formatted.
-
-*Bond/react: Atom/Bond type affected by reaction too close to template edge*
-   This means an atom which changes type or connectivity during the
-   reaction is too close to an 'edge' atom defined in the map
-   file.  This could cause incorrect assignment of bonds, angle, etc.
-   Generally, this means you must include more atoms in your templates,
-   such that there are at least two atoms between each atom involved in
-   the reaction and an edge atom.
-
-*Bond/react: Fix bond/react needs ghost atoms from farther away*
-   This is because a processor needs to map the entire unreacted
-   molecule template onto simulation atoms it knows about. The
-   comm_modify cutoff command can be used to extend the communication
-   range.
-
-*Bond/react: A deleted atom cannot remain bonded to an atom that is not deleted*
-   Self-explanatory.
-
-*Bond/react: First neighbors of chiral atoms must be of mutually different types*
-   Self-explanatory.
-
-*Bond/react: Chiral atoms must have exactly four first neighbors*
-   Self-explanatory.
-
-*Bond/react: Molecule template 'Coords' section required for chiralIDs keyword*
-   The coordinates of atoms in the pre-reacted template are used to determine
-   chirality.
-
-*Bond/react special bond generation overflow*
-   The number of special bonds per-atom created by a reaction exceeds the
-   system setting. See the read_data or create_box command for how to
-   specify this value.
-
-*Bond/react topology/atom exceed system topology/atom*
-   The number of bonds, angles etc per-atom created by a reaction exceeds
-   the system setting. See the read_data or create_box command for how to
-   specify this value.
-
 *Both restart files must use % or neither*
    Self-explanatory.
 
@@ -3521,6 +3462,65 @@ Doc page with :doc:`WARNING messages <Errors_warnings>`
    acquire needed info, The comm_modify cutoff command can be used to
    extend the communication range.
 
+*Fix bond/react: Cannot use fix bond/react with non-molecular systems*
+   Only systems with bonds that can be changed can be used. Atom_style
+   template does not qualify.
+
+*Fix bond/react: Invalid template atom ID in map file*
+   Atom IDs in molecule templates range from 1 to the number of atoms in the template.
+
+*Fix bond/react: Rmax cutoff is longer than pairwise cutoff*
+   This is not allowed because bond creation is done using the pairwise
+   neighbor list.
+
+*Fix bond/react: Molecule template ID for fix bond/react does not exist*
+   A valid molecule template must have been created with the molecule
+   command.
+
+*Fix bond/react: Reaction templates must contain the same number of atoms*
+   There should be a one-to-one correspondence between atoms in the
+   pre-reacted and post-reacted templates, as specified by the map file.
+
+*Fix bond/react: Unknown section in map file*
+   Please ensure reaction map files are properly formatted.
+
+*Fix bond/react: Atom/Bond type affected by reaction too close to template edge*
+   This means an atom which changes type or connectivity during the
+   reaction is too close to an 'edge' atom defined in the map
+   file.  This could cause incorrect assignment of bonds, angle, etc.
+   Generally, this means you must include more atoms in your templates,
+   such that there are at least two atoms between each atom involved in
+   the reaction and an edge atom.
+
+*Fix bond/react: Fix bond/react needs ghost atoms from farther away*
+   This is because a processor needs to map the entire unreacted
+   molecule template onto simulation atoms it knows about. The
+   comm_modify cutoff command can be used to extend the communication
+   range.
+
+*Fix bond/react: A deleted atom cannot remain bonded to an atom that is not deleted*
+   Self-explanatory.
+
+*Fix bond/react: First neighbors of chiral atoms must be of mutually different types*
+   Self-explanatory.
+
+*Fix bond/react: Chiral atoms must have exactly four first neighbors*
+   Self-explanatory.
+
+*Fix bond/react: Molecule template 'Coords' section required for chiralIDs keyword*
+   The coordinates of atoms in the pre-reacted template are used to determine
+   chirality.
+
+*Fix bond/react special bond generation overflow*
+   The number of special bonds per-atom created by a reaction exceeds the
+   system setting. See the read_data or create_box command for how to
+   specify this value.
+
+*Fix bond/react topology/atom exceed system topology/atom*
+   The number of bonds, angles etc per-atom created by a reaction exceeds
+   the system setting. See the read_data or create_box command for how to
+   specify this value.
+
 *Fix bond/swap cannot use dihedral or improper styles*
    These styles cannot be defined when using this fix.
 

From 7338ebfc94e66d6d2a0bb1ae4dc6046a06ea8b3e Mon Sep 17 00:00:00 2001
From: Jacob Gissinger <jrgiss05@gmail.com>
Date: Wed, 13 Jul 2022 11:51:50 -0400
Subject: [PATCH 136/488] Update Errors_warnings.rst

---
 doc/src/Errors_warnings.rst | 19 +++++++++----------
 1 file changed, 9 insertions(+), 10 deletions(-)

diff --git a/doc/src/Errors_warnings.rst b/doc/src/Errors_warnings.rst
index 2d588a1b77..fb12752331 100644
--- a/doc/src/Errors_warnings.rst
+++ b/doc/src/Errors_warnings.rst
@@ -68,14 +68,6 @@ Doc page with :doc:`ERROR messages <Errors_messages>`
    length, multiplying by the number of bonds in the interaction (e.g. 3
    for a dihedral) and adding a small amount of stretch.
 
-*Bond/react: Atom affected by reaction too close to template edge*
-   This means an atom which changes type or connectivity during the
-   reaction is too close to an 'edge' atom defined in the superimpose
-   file. This could cause incorrect assignment of bonds, angle, etc.
-   Generally, this means you must include more atoms in your templates,
-   such that there are at least two atoms between each atom involved in
-   the reaction and an edge atom.
-
 *Both groups in compute group/group have a net charge; the Kspace boundary correction to energy will be non-zero*
    Self-explanatory.
 
@@ -206,12 +198,20 @@ Doc page with :doc:`ERROR messages <Errors_messages>`
 *Fix SRD walls overlap but fix srd overlap not set*
    You likely want to set this in your input script.
 
-* Fix bond/create is used multiple times or with fix bond/break - may not work as expected*
+*Fix bond/create is used multiple times or with fix bond/break - may not work as expected*
    When using fix bond/create multiple times or in combination with
    fix bond/break, the individual fix instances do not share information
    about changes they made at the same time step and thus it may result
    in unexpected behavior.
 
+*Fix bond/react: Atom affected by reaction too close to template edge*
+   This means an atom which changes type or connectivity during the
+   reaction is too close to an 'edge' atom defined in the superimpose
+   file. This could cause incorrect assignment of bonds, angle, etc.
+   Generally, this means you must include more atoms in your templates,
+   such that there are at least two atoms between each atom involved in
+   the reaction and an edge atom.
+
 *Fix bond/swap will ignore defined angles*
    See the page for fix bond/swap for more info on this
    restriction.
@@ -804,4 +804,3 @@ This will most likely cause errors in kinetic fluctuations.
 
 *Using pair tail corrections with pair_modify compute no*
    The tail corrections will thus not be computed.
-

From 972a86f0ec07be4c512ad329b311d9a547b3f016 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 15 Jul 2022 19:05:56 -0400
Subject: [PATCH 137/488] fix cut-n-paste typo

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

diff --git a/src/variable.cpp b/src/variable.cpp
index 574aa26c86..8b25b06f9c 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -3638,7 +3638,7 @@ int Variable::math_function(char *word, char *contents, Tree **tree, Tree **tree
       print_var_error(FLERR,"Invalid math function in variable formula",ivar);
     if (update->whichflag == 0)
       print_var_error(FLERR,"Cannot use swiggle in variable formula between runs",ivar);
-    if (tree) newtree->type = CWIGGLE;
+    if (tree) newtree->type = SWIGGLE;
     else {
       if (values[0] == 0.0)
         print_var_error(FLERR,"Invalid math function in variable formula",ivar);

From 0f9fec05fb7e3104d76a497c941e72283c167317 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 15 Jul 2022 22:30:40 -0400
Subject: [PATCH 138/488] disallow use of variable functions vdisplace(),
 swiggle(), and cwiggle() with fix dt/reset

---
 doc/src/variable.rst | 14 ++++++++------
 src/variable.cpp     | 30 +++++++++++++++---------------
 2 files changed, 23 insertions(+), 21 deletions(-)

diff --git a/doc/src/variable.rst b/doc/src/variable.rst
index ceaa4d7245..d484e0a2dd 100644
--- a/doc/src/variable.rst
+++ b/doc/src/variable.rst
@@ -783,10 +783,11 @@ according to this formula:
 where dt = the timestep size.
 
 The run begins on startstep.  Startstep can span multiple runs, using
-the *start* keyword of the :doc:`run <run>` command.  See the
-:doc:`run <run>` command for details of how to do this.  Note that the
+the *start* keyword of the :doc:`run <run>` command.  See the :doc:`run
+<run>` command for details of how to do this.  Note that the
 :doc:`thermo_style <thermo_style>` keyword elaplong =
-timestep-startstep.
+timestep-startstep.  This function may not be used in combination with
+:doc:`fix dt/reset <fix_dt_reset>`.
 
 The swiggle(x,y,z) and cwiggle(x,y,z) functions each take 3 arguments:
 x = value0, y = amplitude, z = period.  They use the elapsed time to
@@ -801,10 +802,11 @@ run, according to one of these formulas, where omega = 2 PI / period:
 where dt = the timestep size.
 
 The run begins on startstep.  Startstep can span multiple runs, using
-the *start* keyword of the :doc:`run <run>` command.  See the
-:doc:`run <run>` command for details of how to do this.  Note that the
+the *start* keyword of the :doc:`run <run>` command.  See the :doc:`run
+<run>` command for details of how to do this.  Note that the
 :doc:`thermo_style <thermo_style>` keyword elaplong =
-timestep-startstep.
+timestep-startstep.  These functions may not be used in combination with
+:doc:`fix dt/reset <fix_dt_reset>`.
 
 ----------
 
diff --git a/src/variable.cpp b/src/variable.cpp
index 8b25b06f9c..84ab0d69ae 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -2735,7 +2735,7 @@ double Variable::collapse_tree(Tree *tree)
         tree->extra[0]->type != VALUE) return 0.0;
     tree->type = VALUE;
     if (arg3 == 0.0)
-      error->one(FLERR,"Invalid math function in variable formula");
+      error->one(FLERR,"Invalid swiggle(x,y,z) function in variable formula: z must be > 0");
     double delta = update->ntimestep - update->beginstep;
     double omega = 2.0*MY_PI/arg3;
     tree->value = arg1 + arg2*sin(omega*delta*update->dt);
@@ -2750,7 +2750,7 @@ double Variable::collapse_tree(Tree *tree)
         tree->extra[0]->type != VALUE) return 0.0;
     tree->type = VALUE;
     if (arg3 == 0.0)
-      error->one(FLERR,"Invalid math function in variable formula");
+      error->one(FLERR,"Invalid cwiggle(x,y,z) function in variable formula: z must be > 0");
     double delta = update->ntimestep - update->beginstep;
     double omega = 2.0*MY_PI/arg3;
     tree->value = arg1 + arg2*(1.0-cos(omega*delta*update->dt));
@@ -3064,7 +3064,7 @@ double Variable::eval_tree(Tree *tree, int i)
     arg2 = eval_tree(tree->second,i);
     arg3 = eval_tree(tree->extra[0],i);
     if (arg3 == 0.0)
-      error->one(FLERR,"Invalid math function in variable formula");
+      error->one(FLERR,"Invalid swiggle(x,y,z) function in variable formula: z must be > 0");
     double delta = update->ntimestep - update->beginstep;
     double omega = 2.0*MY_PI/arg3;
     arg = arg1 + arg2*sin(omega*delta*update->dt);
@@ -3076,7 +3076,7 @@ double Variable::eval_tree(Tree *tree, int i)
     arg2 = eval_tree(tree->second,i);
     arg3 = eval_tree(tree->extra[0],i);
     if (arg3 == 0.0)
-      error->one(FLERR,"Invalid math function in variable formula");
+      error->one(FLERR,"Invalid cwiggle(x,y,z) function in variable formula: z must be > 0");
     double delta = update->ntimestep - update->beginstep;
     double omega = 2.0*MY_PI/arg3;
     arg = arg1 + arg2*(1.0-cos(omega*delta*update->dt));
@@ -3623,9 +3623,9 @@ int Variable::math_function(char *word, char *contents, Tree **tree, Tree **tree
 
   } else if (strcmp(word,"vdisplace") == 0) {
     if (narg != 2)
-      print_var_error(FLERR,"Invalid math function in variable formula",ivar);
-    if (update->whichflag == 0)
-      print_var_error(FLERR,"Cannot use vdisplace in variable formula between runs",ivar);
+      print_var_error(FLERR,"Invalid vdisplace function in variable formula: must have 2 arguments",ivar);
+    if (modify->get_fix_by_style("dt/reset").size() > 0)
+      print_var_error(FLERR,"Must not use vdisplace(x,y) function with fix dt/reset",ivar);
     if (tree) newtree->type = VDISPLACE;
     else {
       double delta = update->ntimestep - update->beginstep;
@@ -3635,13 +3635,13 @@ int Variable::math_function(char *word, char *contents, Tree **tree, Tree **tree
 
   } else if (strcmp(word,"swiggle") == 0) {
     if (narg != 3)
-      print_var_error(FLERR,"Invalid math function in variable formula",ivar);
-    if (update->whichflag == 0)
-      print_var_error(FLERR,"Cannot use swiggle in variable formula between runs",ivar);
+      print_var_error(FLERR,"Invalid swiggle function in variable formula: must have 3 arguments",ivar);
+    if (modify->get_fix_by_style("dt/reset").size() > 0)
+      print_var_error(FLERR,"Must not use swiggle(x,y,z) function with fix dt/reset",ivar);
     if (tree) newtree->type = SWIGGLE;
     else {
       if (values[0] == 0.0)
-        print_var_error(FLERR,"Invalid math function in variable formula",ivar);
+        print_var_error(FLERR,"Invalid swiggle(x,y,z) function in variable formula: z must be > 0",ivar);
       double delta = update->ntimestep - update->beginstep;
       double omega = 2.0*MY_PI/values[0];
       double value = value1 + value2*sin(omega*delta*update->dt);
@@ -3650,13 +3650,13 @@ int Variable::math_function(char *word, char *contents, Tree **tree, Tree **tree
 
   } else if (strcmp(word,"cwiggle") == 0) {
     if (narg != 3)
-      print_var_error(FLERR,"Invalid math function in variable formula",ivar);
-    if (update->whichflag == 0)
-      print_var_error(FLERR,"Cannot use cwiggle in variable formula between runs",ivar);
+      print_var_error(FLERR,"Invalid cwiggle function in variable formula: must have 3 arguments",ivar);
+    if (modify->get_fix_by_style("dt/reset").size() > 0)
+      print_var_error(FLERR,"Must not use cwiggle(x,y,z) function with fix dt/reset",ivar);
     if (tree) newtree->type = CWIGGLE;
     else {
       if (values[0] == 0.0)
-        print_var_error(FLERR,"Invalid math function in variable formula",ivar);
+        print_var_error(FLERR,"Invalid cwiggle(x,y,z) function in variable formula: z must be > 0",ivar);
       double delta = update->ntimestep - update->beginstep;
       double omega = 2.0*MY_PI/values[0];
       double value = value1 + value2*(1.0-cos(omega*delta*update->dt));

From 30f374de58ad9e3653461dc82fb4da6a835dff31 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 16 Jul 2022 06:10:56 -0400
Subject: [PATCH 139/488] clarify

---
 doc/src/variable.rst | 14 ++++++++++----
 1 file changed, 10 insertions(+), 4 deletions(-)

diff --git a/doc/src/variable.rst b/doc/src/variable.rst
index d484e0a2dd..d5c05a205e 100644
--- a/doc/src/variable.rst
+++ b/doc/src/variable.rst
@@ -785,8 +785,11 @@ where dt = the timestep size.
 The run begins on startstep.  Startstep can span multiple runs, using
 the *start* keyword of the :doc:`run <run>` command.  See the :doc:`run
 <run>` command for details of how to do this.  Note that the
-:doc:`thermo_style <thermo_style>` keyword elaplong =
-timestep-startstep.  This function may not be used in combination with
+:doc:`thermo_style <thermo_style>` keyword elaplong = timestep-startstep.
+If used between runs this function will return
+the value according to the end of the last run or the value of x if
+used before *any* runs.  This function assumes the length of the time
+step does not change and thus may not be used in combination with
 :doc:`fix dt/reset <fix_dt_reset>`.
 
 The swiggle(x,y,z) and cwiggle(x,y,z) functions each take 3 arguments:
@@ -804,8 +807,11 @@ where dt = the timestep size.
 The run begins on startstep.  Startstep can span multiple runs, using
 the *start* keyword of the :doc:`run <run>` command.  See the :doc:`run
 <run>` command for details of how to do this.  Note that the
-:doc:`thermo_style <thermo_style>` keyword elaplong =
-timestep-startstep.  These functions may not be used in combination with
+:doc:`thermo_style <thermo_style>` keyword elaplong = timestep-startstep.
+If used between runs these functions will return
+the value according to the end of the last run or the value of x if
+used before *any* runs.  These functions assume the length of the time
+step does not change and thus may not be used in combination with
 :doc:`fix dt/reset <fix_dt_reset>`.
 
 ----------

From 5839909061061ab3566d2b6518f192960e325686 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 17 Jul 2022 11:42:28 -0400
Subject: [PATCH 140/488] fix cut-n-paste error and improve error message

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

diff --git a/src/dump.cpp b/src/dump.cpp
index a354be4f04..0b5b47f4a6 100644
--- a/src/dump.cpp
+++ b/src/dump.cpp
@@ -1148,7 +1148,8 @@ void Dump::modify_params(int narg, char **arg)
           }
         }
         if ((icol < 0) || (icol >= (int)keyword_user.size()))
-          error->all(FLERR, "Illegal thermo_modify command");
+          error->all(FLERR, "Incorrect dump_modify arguments: {} {} {}",
+                     arg[iarg], arg[iarg+1], arg[iarg+2]);
         keyword_user[icol] = arg[iarg+2];
         iarg += 3;
       }

From b709d75f80ce4dec3d611b4101845299d4dfc264 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 17 Jul 2022 11:46:19 -0400
Subject: [PATCH 141/488] add support for dump_modify colname to dump local

---
 src/dump_local.cpp | 39 +++++++++++++++++++++++++++++----------
 src/dump_local.h   |  3 ++-
 2 files changed, 31 insertions(+), 11 deletions(-)

diff --git a/src/dump_local.cpp b/src/dump_local.cpp
index 012e8b95dd..5fad243e74 100644
--- a/src/dump_local.cpp
+++ b/src/dump_local.cpp
@@ -34,9 +34,9 @@ using namespace LAMMPS_NS;
 
 DumpLocal::DumpLocal(LAMMPS *lmp, int narg, char **arg) :
   Dump(lmp, narg, arg),
-  label(nullptr), vtype(nullptr), vformat(nullptr), columns(nullptr), field2index(nullptr),
-  argindex(nullptr), id_compute(nullptr), compute(nullptr), id_fix(nullptr), fix(nullptr),
-  pack_choice(nullptr)
+  label(nullptr), vtype(nullptr), vformat(nullptr), columns(nullptr), columns_default(nullptr),
+  field2index(nullptr), argindex(nullptr), id_compute(nullptr), compute(nullptr),
+  id_fix(nullptr), fix(nullptr), pack_choice(nullptr)
 {
   if (narg == 5) error->all(FLERR,"No dump local arguments specified");
 
@@ -87,25 +87,30 @@ DumpLocal::DumpLocal(LAMMPS *lmp, int narg, char **arg) :
   // setup format strings
 
   vformat = new char*[size_one];
-  std::string fdefault;
+  std::string cols;
+
   for (int i = 0; i < size_one; i++) {
-    if (vtype[i] == Dump::INT) fdefault += "%d ";
-    else if (vtype[i] == Dump::DOUBLE) fdefault += "%g ";
+    if (vtype[i] == Dump::INT) cols += "%d ";
+    else if (vtype[i] == Dump::DOUBLE) cols += "%g ";
     vformat[i] = nullptr;
   }
-  format_default = utils::strdup(fdefault);
+  cols.resize(cols.size()-1);
+  format_default = utils::strdup(cols);
 
   format_column_user = new char*[size_one];
   for (int i = 0; i < size_one; i++) format_column_user[i] = nullptr;
 
   // setup column string
 
-  std::string cols;
+  cols.clear();
+  keyword_user.resize(nfield);
   for (int iarg = 0; iarg < nfield; iarg++) {
+    key2col[earg[iarg]] = iarg;
+    keyword_user[iarg].clear();
+    if (cols.size()) cols += " ";
     cols += earg[iarg];
-    cols += " ";
   }
-  columns = utils::strdup(cols);
+  columns_default = utils::strdup(cols);
 
   // setup default label string
 
@@ -143,6 +148,7 @@ DumpLocal::~DumpLocal()
   delete[] format_column_user;
 
   delete[] columns;
+  delete[] columns_default;
   delete[] label;
 }
 
@@ -150,6 +156,19 @@ DumpLocal::~DumpLocal()
 
 void DumpLocal::init_style()
 {
+  // assemble ITEMS: column string from defaults and user values
+
+  delete[] columns;
+  std::string combined;
+  int icol = 0;
+  for (auto item : utils::split_words(columns_default)) {
+    if (combined.size()) combined += " ";
+    if (keyword_user[icol].size()) combined += keyword_user[icol];
+    else combined += item;
+    ++icol;
+  }
+  columns = utils::strdup(combined);
+
   if (sort_flag && sortcol == 0)
     error->all(FLERR,"Dump local cannot sort by atom ID");
 
diff --git a/src/dump_local.h b/src/dump_local.h
index 160ff87f0a..ae49d6c479 100644
--- a/src/dump_local.h
+++ b/src/dump_local.h
@@ -37,7 +37,8 @@ class DumpLocal : public Dump {
   int *vtype;        // type of each vector (INT, DOUBLE)
   char **vformat;    // format string for each vector element
 
-  char *columns;    // column labels
+  char *columns;     // column labels
+  char *columns_default;
 
   int nfield;    // # of keywords listed by user
 

From cad1d8ece41c5a2954989de6a0f386db0a41b34b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 17 Jul 2022 12:13:05 -0400
Subject: [PATCH 142/488] correct unit tests for dump local

---
 unittest/formats/test_dump_local.cpp | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/unittest/formats/test_dump_local.cpp b/unittest/formats/test_dump_local.cpp
index c548427201..ead071743c 100644
--- a/unittest/formats/test_dump_local.cpp
+++ b/unittest/formats/test_dump_local.cpp
@@ -89,7 +89,7 @@ TEST_F(DumpLocalTest, run0)
     ASSERT_EQ(utils::split_words(lines[5]).size(), 2);
     ASSERT_EQ(utils::split_words(lines[6]).size(), 2);
     ASSERT_EQ(utils::split_words(lines[7]).size(), 2);
-    ASSERT_THAT(lines[8], Eq("ITEM: ENTRIES index c_comp[1] "));
+    ASSERT_THAT(lines[8], Eq("ITEM: ENTRIES index c_comp[1]"));
     ASSERT_EQ(utils::split_words(lines[9]).size(), 2);
     ASSERT_THAT(lines[9], Eq("1 1.18765 "));
     delete_file(dump_file);
@@ -103,7 +103,7 @@ TEST_F(DumpLocalTest, label_run0)
     ASSERT_FILE_EXISTS(dump_file);
     auto lines = read_lines(dump_file);
     ASSERT_THAT(lines[2], Eq("ITEM: NUMBER OF ELEMENTS"));
-    ASSERT_THAT(lines[8], Eq("ITEM: ELEMENTS index c_comp[1] "));
+    ASSERT_THAT(lines[8], Eq("ITEM: ELEMENTS index c_comp[1]"));
     delete_file(dump_file);
 }
 
@@ -178,7 +178,7 @@ TEST_F(DumpLocalTest, no_buffer_run0)
     ASSERT_EQ(utils::split_words(lines[5]).size(), 2);
     ASSERT_EQ(utils::split_words(lines[6]).size(), 2);
     ASSERT_EQ(utils::split_words(lines[7]).size(), 2);
-    ASSERT_THAT(lines[8], Eq("ITEM: ENTRIES index c_comp[1] "));
+    ASSERT_THAT(lines[8], Eq("ITEM: ENTRIES index c_comp[1]"));
     ASSERT_EQ(utils::split_words(lines[9]).size(), 2);
     ASSERT_THAT(lines[9], Eq("1 1.18765 "));
     delete_file(dump_file);

From 1f9509cb6f0edc7cd3e47d70aca77017400e67f8 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 18 Jul 2022 14:00:53 -0400
Subject: [PATCH 143/488] strip off -pendantic-errors flag when compiling with
 nvcc_wrapper to fix error compiling ML-PACE

---
 lib/kokkos/bin/nvcc_wrapper | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/lib/kokkos/bin/nvcc_wrapper b/lib/kokkos/bin/nvcc_wrapper
index 8c168412e7..fd2b92c4d0 100755
--- a/lib/kokkos/bin/nvcc_wrapper
+++ b/lib/kokkos/bin/nvcc_wrapper
@@ -306,13 +306,13 @@ do
   -A)
     ;;
 
-  #strip of -std=c++98 due to nvcc warnings and Tribits will place both -std=c++11 and -std=c++98
+  #strip off -std=c++98 due to nvcc warnings and Tribits will place both -std=c++11 and -std=c++98
   -std=c++98|--std=c++98)
     ;;
-  #strip of pedantic because it produces endless warnings about #LINE added by the preprocessor
-  -pedantic|-Wpedantic|-ansi)
+  #strip off pedantic because it produces endless warnings about #LINE added by the preprocessor
+  -pedantic|-pedantic-errors|-Wpedantic|-ansi)
     ;;
-  #strip of -Woverloaded-virtual to avoid "cc1: warning: command line option ‘-Woverloaded-virtual’ is valid for C++/ObjC++ but not for C"
+  #strip off -Woverloaded-virtual to avoid "cc1: warning: command line option ‘-Woverloaded-virtual’ is valid for C++/ObjC++ but not for C"
   -Woverloaded-virtual)
     ;;
   #strip -Xcompiler because we add it

From 7ab3fce93f09a5680a28e6354002de9ea607241b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 25 Jul 2022 22:32:59 -0400
Subject: [PATCH 144/488] correct typos

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

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

From b694a5f5824bfac41ec3382afbfe1c968608cbee Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 26 Jul 2022 09:18:21 -0400
Subject: [PATCH 145/488] add reference

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

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

From ee66a6f8c16e8ca9b981322ae2363679da70b0a2 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 26 Jul 2022 12:32:42 -0400
Subject: [PATCH 146/488] correct formatting

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

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

From 25b9f950619b77226e5a46ef0d99e3971f1a169c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 26 Jul 2022 15:00:27 -0400
Subject: [PATCH 147/488] add check on extracting elements twice from the
 library to avoid opaque error later

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

diff --git a/src/MEAM/pair_meam.cpp b/src/MEAM/pair_meam.cpp
index 7dcb16d3f6..a73fb0630b 100644
--- a/src/MEAM/pair_meam.cpp
+++ b/src/MEAM/pair_meam.cpp
@@ -29,6 +29,7 @@
 #include "neighbor.h"
 #include "potential_file_reader.h"
 
+#include <algorithm>
 #include <cstring>
 #include <memory>
 
@@ -249,11 +250,14 @@ void PairMEAM::coeff(int narg, char **arg)
   nlibelements = paridx - 3;
   if (nlibelements < 1) error->all(FLERR,"Incorrect args for pair coefficients");
   if (nlibelements > maxelt)
-    error->all(FLERR,"Too many elements extracted from MEAM "
-                                 "library (current limit: {}). Increase "
-                                 "'maxelt' in meam.h and recompile.", maxelt);
+    error->all(FLERR,"Too many elements extracted from MEAM library (current limit: {}). "
+               "Increase 'maxelt' in meam.h and recompile.", maxelt);
 
   for (int i = 0; i < nlibelements; i++) {
+    if (std::any_of(libelements.begin(), libelements.end(),
+                    [&](const std::string &elem) { return elem == arg[i+3]; }))
+      error->all(FLERR,"Must not extract the same element ({}) from MEAM library twice. ", arg[i+3]);
+
     libelements.emplace_back(arg[i+3]);
     mass.push_back(0.0);
   }
@@ -380,7 +384,7 @@ void PairMEAM::read_global_meam_file(const std::string &globalfile)
     PotentialFileReader reader(lmp, globalfile, "MEAM", " library");
     char * line;
 
-    const int params_per_line = 19;
+    constexpr int params_per_line = 19;
     int nset = 0;
 
     while ((line = reader.next_line(params_per_line))) {

From 8c711e405a6f539ae2349d26c11defeab5d14228 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 27 Jul 2022 05:25:36 -0400
Subject: [PATCH 148/488] correct make command line example

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

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

From 852673ce41432b1fd012c6eea2e6f23a46232c5c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 27 Jul 2022 19:12:36 -0400
Subject: [PATCH 149/488] fix off-by-one bug

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

diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp
index 18f05fa281..b1a8e07b03 100644
--- a/src/KOKKOS/kokkos.cpp
+++ b/src/KOKKOS/kokkos.cpp
@@ -486,8 +486,7 @@ void KokkosLMP::accelerator(int narg, char **arg)
 
   if (pair_only_flag) {
     lmp->suffixp = lmp->suffix;
-    lmp->suffix = new char[7];
-    strcpy(lmp->suffix,"kk/host");
+    lmp->suffix = utils::strdup("kk/host");
   } else {
     // restore settings to regular suffix use, if previously, pair/only was used
     if (lmp->suffixp) {

From 0eaa2775cd424027d0b5aef29273c8e3551909d8 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 27 Jul 2022 22:13:14 -0400
Subject: [PATCH 150/488] document missing call

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

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

From dc08dba592c30adb39e11e14e6c6eafb762a7789 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 28 Jul 2022 14:54:15 -0400
Subject: [PATCH 151/488] update embedded search box

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

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

From 554b64a1474dc9b375e28fc9a7c9cbaeb81da1ed Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 30 Jul 2022 17:37:35 -0400
Subject: [PATCH 152/488] avoid deprecation warning and update PyPy package
 requirements

---
 doc/Makefile               | 3 +--
 doc/utils/requirements.txt | 8 ++++----
 2 files changed, 5 insertions(+), 6 deletions(-)

diff --git a/doc/Makefile b/doc/Makefile
index 8841ae4825..4bbc252fb6 100644
--- a/doc/Makefile
+++ b/doc/Makefile
@@ -242,7 +242,6 @@ $(MATHJAX):
 $(ANCHORCHECK): $(VENV)
 	@( \
 		. $(VENV)/bin/activate; \
-		(cd utils/converters;\
-		python setup.py develop);\
+		pip $(PIP_OPTIONS) install -e utils/converters;\
 		deactivate;\
 	)
diff --git a/doc/utils/requirements.txt b/doc/utils/requirements.txt
index 504107307e..b769e4ff0d 100644
--- a/doc/utils/requirements.txt
+++ b/doc/utils/requirements.txt
@@ -1,8 +1,8 @@
-Sphinx==4.5.0
-sphinxcontrib-spelling==7.5.0
+Sphinx==5.1.1
+sphinxcontrib-spelling==7.6.0
 git+https://github.com/akohlmey/sphinx-fortran@parallel-read
-sphinx_tabs==3.3.1
-breathe==4.33.1
+sphinx_tabs==3.4.1
+breathe==4.34.0
 Pygments==2.12.0
 six==1.16.0
 pyyaml==6.0

From 53c80c2c00b7f5bf8d8143b3524e331ce866f270 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 31 Jul 2022 18:32:52 -0400
Subject: [PATCH 153/488] match pow(0,0) = 1.0 behavior in powint()

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

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

From 081cc1f992922fa603b027b84cbc9710692c11ad Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 3 Aug 2022 01:50:11 -0400
Subject: [PATCH 154/488] clarification on what constituets single, double, and
 triple quotes.

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

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

From fe39a3e58147b7b6c418815e431202cedd4a4f8a Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Thu, 28 Jul 2022 16:09:59 -0600
Subject: [PATCH 155/488] Documentation updates for simulations including
 dipoles

---
 doc/src/fix_npt_sphere.rst |  18 +++--
 doc/src/fix_nve_sphere.rst |  13 +--
 doc/src/fix_nvt_sphere.rst |  21 ++---
 doc/src/pair_dipole.rst    | 159 +++++++++++++++++++++----------------
 4 files changed, 122 insertions(+), 89 deletions(-)

diff --git a/doc/src/fix_npt_sphere.rst b/doc/src/fix_npt_sphere.rst
index bd52ca9dc5..afaa2c9d67 100644
--- a/doc/src/fix_npt_sphere.rst
+++ b/doc/src/fix_npt_sphere.rst
@@ -22,7 +22,7 @@ Syntax
 
      *disc* value = none = treat particles as 2d discs, not spheres
 
-* additional thermostat and barostat related keyword/value pairs from the :doc:`fix npt <fix_nh>` command can be appended
+* NOTE: additional thermostat and barostat and dipole related keyword/value pairs from the :doc:`fix npt <fix_nh>` command can be appended
 
 Examples
 """"""""
@@ -33,6 +33,7 @@ Examples
    fix 2 all npt/sphere temp 300.0 300.0 100.0 x 5.0 5.0 1000.0
    fix 2 all npt/sphere temp 300.0 300.0 100.0 x 5.0 5.0 1000.0 disc
    fix 2 all npt/sphere temp 300.0 300.0 100.0 x 5.0 5.0 1000.0 drag 0.2
+   fix 2 all npt/sphere temp 300.0 300.0 100.0 x 5.0 5.0 1000.0 update dipole
    fix 2 water npt/sphere temp 300.0 300.0 100.0 aniso 0.0 0.0 1000.0 dilate partial
 
 Description
@@ -61,8 +62,9 @@ The only difference between discs and spheres in this context is their
 moment of inertia, as used in the time integration.
 
 Additional parameters affecting the thermostat and barostat are
-specified by keywords and values documented with the :doc:`fix npt <fix_nh>` command.  See, for example, discussion of the *temp*,
-*iso*, *aniso*, and *dilate* keywords.
+specified by keywords and values documented with the :doc:`fix npt
+<fix_nh>` command.  See, for example, discussion of the *temp*, *iso*,
+*aniso*, and *dilate* keywords.
 
 The particles in the fix group are the only ones whose velocities and
 positions are updated by the velocity/position update portion of the
@@ -87,8 +89,10 @@ this, the fix creates its own computes of style "temp/sphere" and
    compute fix-ID_temp all temp/sphere
    compute fix-ID_press all pressure fix-ID_temp
 
-See the :doc:`compute temp/sphere <compute_temp_sphere>` and :doc:`compute pressure <compute_pressure>` commands for details.  Note that the
-IDs of the new computes are the fix-ID + underscore + "temp" or fix_ID
+See the :doc:`compute temp/sphere <compute_temp_sphere>` and
+:doc:`compute pressure <compute_pressure>` commands for details.  Note
+that the IDs of the new computes are the fix-ID + underscore + "temp"
+or fix_ID
 + underscore + "press", and the group for the new computes is "all"
 since pressure is computed for the entire system.
 
@@ -170,7 +174,9 @@ defined by the :doc:`dimension <dimension>` keyword.
 Related commands
 """"""""""""""""
 
-:doc:`fix npt <fix_nh>`, :doc:`fix nve_sphere <fix_nve_sphere>`, :doc:`fix nvt_sphere <fix_nvt_sphere>`, :doc:`fix npt_asphere <fix_npt_asphere>`, :doc:`fix_modify <fix_modify>`
+:doc:`fix npt <fix_nh>`, :doc:`fix nve_sphere <fix_nve_sphere>`,
+     :doc:`fix nvt_sphere <fix_nvt_sphere>`, :doc:`fix npt_asphere
+     <fix_npt_asphere>`, :doc:`fix_modify <fix_modify>`
 
 Default
 """""""
diff --git a/doc/src/fix_nve_sphere.rst b/doc/src/fix_nve_sphere.rst
index 0230255b42..df177a2eca 100644
--- a/doc/src/fix_nve_sphere.rst
+++ b/doc/src/fix_nve_sphere.rst
@@ -51,7 +51,8 @@ If the *update* keyword is used with the *dipole* value, then the
 orientation of the dipole moment of each particle is also updated
 during the time integration.  This option should be used for models
 where a dipole moment is assigned to finite-size particles,
-e.g. spheroids via use of the :doc:`atom_style hybrid sphere dipole <atom_style>` command.
+e.g. spheroids via use of the :doc:`atom_style hybrid sphere dipole
+<atom_style>` command.
 
 The default dipole orientation integrator can be changed to the
 Dullweber-Leimkuhler-McLachlan integration scheme
@@ -75,11 +76,13 @@ moment of inertia, as used in the time integration.
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-No information about this fix is written to :doc:`binary restart files <restart>`.  None of the :doc:`fix_modify <fix_modify>` options
-are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various :doc:`output commands <Howto_output>`.
+No information about this fix is written to :doc:`binary restart files
+<restart>`.  None of the :doc:`fix_modify <fix_modify>` options are
+relevant to this fix.  No global or per-atom quantities are stored by
+this fix for access by various :doc:`output commands <Howto_output>`.
 No parameter of this fix can be used with the *start/stop* keywords of
-the :doc:`run <run>` command.  This fix is not invoked during :doc:`energy minimization <minimize>`.
+the :doc:`run <run>` command.  This fix is not invoked during
+:doc:`energy minimization <minimize>`.
 
 Restrictions
 """"""""""""
diff --git a/doc/src/fix_nvt_sphere.rst b/doc/src/fix_nvt_sphere.rst
index 91575d4c48..f107940af9 100644
--- a/doc/src/fix_nvt_sphere.rst
+++ b/doc/src/fix_nvt_sphere.rst
@@ -22,7 +22,7 @@ Syntax
 
        *disc* value = none = treat particles as 2d discs, not spheres
 
-* additional thermostat related keyword/value pairs from the :doc:`fix nvt <fix_nh>` command can be appended
+* NOTE: additional thermostat and dipole related keyword/value pairs from the :doc:`fix nvt <fix_nh>` command can be appended
 
 Examples
 """"""""
@@ -32,6 +32,7 @@ Examples
    fix 1 all nvt/sphere temp 300.0 300.0 100.0
    fix 1 all nvt/sphere temp 300.0 300.0 100.0 disc
    fix 1 all nvt/sphere temp 300.0 300.0 100.0 drag 0.2
+   fix 1 all nvt/sphere temp 300.0 300.0 100.0 update dipole
 
 Description
 """""""""""
@@ -77,13 +78,13 @@ underscore + "temp", and the group for the new compute is the same as
 the fix group.
 
 Note that this is NOT the compute used by thermodynamic output (see
-the :doc:`thermo_style <thermo_style>` command) with ID = *thermo_temp*.
-This means you can change the attributes of this fix's temperature
-(e.g. its degrees-of-freedom) via the
-:doc:`compute_modify <compute_modify>` command or print this temperature
-during thermodynamic output via the :doc:`thermo_style custom <thermo_style>` command using the appropriate compute-ID.
-It also means that changing attributes of *thermo_temp* will have no
-effect on this fix.
+the :doc:`thermo_style <thermo_style>` command) with ID =
+*thermo_temp*.  This means you can change the attributes of this fix's
+temperature (e.g. its degrees-of-freedom) via the :doc:`compute_modify
+<compute_modify>` command or print this temperature during
+thermodynamic output via the :doc:`thermo_style custom <thermo_style>`
+command using the appropriate compute-ID.  It also means that changing
+attributes of *thermo_temp* will have no effect on this fix.
 
 Like other fixes that perform thermostatting, this fix can be used
 with :doc:`compute commands <compute>` that remove a "bias" from the
@@ -148,7 +149,9 @@ defined by the :doc:`dimension <dimension>` keyword.
 Related commands
 """"""""""""""""
 
-:doc:`fix nvt <fix_nh>`, :doc:`fix nve_sphere <fix_nve_sphere>`, :doc:`fix nvt_asphere <fix_nvt_asphere>`, :doc:`fix npt_sphere <fix_npt_sphere>`, :doc:`fix_modify <fix_modify>`
+:doc:`fix nvt <fix_nh>`, :doc:`fix nve_sphere <fix_nve_sphere>`,
+     :doc:`fix nvt_asphere <fix_nvt_asphere>`, :doc:`fix npt_sphere
+     <fix_npt_sphere>`, :doc:`fix_modify <fix_modify>`
 
 Default
 """""""
diff --git a/doc/src/pair_dipole.rst b/doc/src/pair_dipole.rst
index 372ea26794..850033453a 100644
--- a/doc/src/pair_dipole.rst
+++ b/doc/src/pair_dipole.rst
@@ -78,12 +78,12 @@ Examples
 Description
 """""""""""
 
-Style *lj/cut/dipole/cut* computes interactions between pairs of particles
-that each have a charge and/or a point dipole moment.  In addition to
-the usual Lennard-Jones interaction between the particles (Elj) the
-charge-charge (Eqq), charge-dipole (Eqp), and dipole-dipole (Epp)
-interactions are computed by these formulas for the energy (E), force
-(F), and torque (T) between particles I and J.
+Style *lj/cut/dipole/cut* computes interactions between pairs of
+particles that each have a charge and/or a point dipole moment.  In
+addition to the usual Lennard-Jones interaction between the particles
+(Elj) the charge-charge (Eqq), charge-dipole (Eqp), and dipole-dipole
+(Epp) interactions are computed by these formulas for the energy (E),
+force (F), and torque (T) between particles I and J.
 
 .. math::
 
@@ -112,18 +112,18 @@ interactions are computed by these formulas for the energy (E), force
                       \frac{3}{r^5} (\vec{p_i} \bullet \vec{r})
                       (\vec{p_j} \times \vec{r})
 
-where :math:`q_i` and :math:`q_j` are the charges on the two particles,
-:math:`\vec{p_i}` and :math:`\vec{p_j}` are the dipole moment vectors of
-the two particles, r is their separation distance, and the vector r =
-Ri - Rj is the separation vector between the two particles.  Note that
-Eqq and Fqq are simply Coulombic energy and force, Fij = -Fji as
-symmetric forces, and Tij != -Tji since the torques do not act
-symmetrically.  These formulas are discussed in :ref:`(Allen) <Allen2>`
-and in :ref:`(Toukmaji) <Toukmaji2>`.
+where :math:`q_i` and :math:`q_j` are the charges on the two
+particles, :math:`\vec{p_i}` and :math:`\vec{p_j}` are the dipole
+moment vectors of the two particles, r is their separation distance,
+and the vector r = Ri - Rj is the separation vector between the two
+particles.  Note that Eqq and Fqq are simply Coulombic energy and
+force, Fij = -Fji as symmetric forces, and Tij != -Tji since the
+torques do not act symmetrically.  These formulas are discussed in
+:ref:`(Allen) <Allen2>` and in :ref:`(Toukmaji) <Toukmaji2>`.
 
 Also note, that in the code, all of these terms (except Elj) have a
-:math:`C/\epsilon` prefactor, the same as the Coulombic term in the LJ +
-Coulombic pair styles discussed :doc:`here <pair_lj>`.  C is an
+:math:`C/\epsilon` prefactor, the same as the Coulombic term in the
+LJ + Coulombic pair styles discussed :doc:`here <pair_lj>`.  C is an
 energy-conversion constant and epsilon is the dielectric constant
 which can be set by the :doc:`dielectric <dielectric>` command.  The
 same is true of the equations that follow for other dipole pair
@@ -135,11 +135,11 @@ moment. In general, a shifted-force potential is a (slightly) modified
 potential containing extra terms that make both the energy and its
 derivative go to zero at the cutoff distance; this removes
 (cutoff-related) problems in energy conservation and any numerical
-instability in the equations of motion :ref:`(Allen) <Allen2>`. Shifted-force
-interactions for the Lennard-Jones (E_LJ), charge-charge (Eqq),
-charge-dipole (Eqp), dipole-charge (Epq) and dipole-dipole (Epp)
-potentials are computed by these formulas for the energy (E), force
-(F), and torque (T) between particles I and J:
+instability in the equations of motion :ref:`(Allen)
+<Allen2>`. Shifted-force interactions for the Lennard-Jones (E_LJ),
+charge-charge (Eqq), charge-dipole (Eqp), dipole-charge (Epq) and
+dipole-dipole (Epp) potentials are computed by these formulas for the
+energy (E), force (F), and torque (T) between particles I and J:
 
 .. math::
 
@@ -207,65 +207,52 @@ potentials are computed by these formulas for the energy (E), force
 where :math:`\epsilon` and :math:`\sigma` are the standard LJ
 parameters, :math:`r_c` is the cutoff, :math:`q_i` and :math:`q_j` are
 the charges on the two particles, :math:`\vec{p_i}` and
-:math:`\vec{p_j}` are the dipole moment vectors of the two particles, r
-is their separation distance, and the vector r = Ri - Rj is the
-separation vector between the two particles.  Note that Eqq and Fqq are
-simply Coulombic energy and force, Fij = -Fji as symmetric forces, and
-Tij != -Tji since the torques do not act symmetrically.  The
+:math:`\vec{p_j}` are the dipole moment vectors of the two particles,
+r is their separation distance, and the vector r = Ri - Rj is the
+separation vector between the two particles.  Note that Eqq and Fqq
+are simply Coulombic energy and force, Fij = -Fji as symmetric forces,
+and Tij != -Tji since the torques do not act symmetrically.  The
 shifted-force formula for the Lennard-Jones potential is reported in
 :ref:`(Stoddard) <Stoddard>`.  The original (non-shifted) formulas for
 the electrostatic potentials, forces and torques can be found in
-:ref:`(Price) <Price2>`. The shifted-force electrostatic potentials have
-been obtained by applying equation 5.13 of :ref:`(Allen) <Allen2>`. The
-formulas for the corresponding forces and torques have been obtained by
-applying the 'chain rule' as in appendix C.3 of :ref:`(Allen) <Allen2>`.
+:ref:`(Price) <Price2>`. The shifted-force electrostatic potentials
+have been obtained by applying equation 5.13 of :ref:`(Allen)
+<Allen2>`. The formulas for the corresponding forces and torques have
+been obtained by applying the 'chain rule' as in appendix C.3 of
+:ref:`(Allen) <Allen2>`.
 
 If one cutoff is specified in the pair_style command, it is used for
 both the LJ and Coulombic (q,p) terms.  If two cutoffs are specified,
 they are used as cutoffs for the LJ and Coulombic (q,p) terms
-respectively. This pair style also supports an optional *scale* keyword
-as part of a pair_coeff statement, where the interactions can be
-scaled according to this factor. This scale factor is also made available
-for use with fix adapt.
+respectively. This pair style also supports an optional *scale*
+keyword as part of a pair_coeff statement, where the interactions can
+be scaled according to this factor. This scale factor is also made
+available for use with fix adapt.
 
-Style *lj/cut/dipole/long* computes long-range point-dipole
-interactions as discussed in :ref:`(Toukmaji) <Toukmaji2>`. Dipole-dipole,
-dipole-charge, and charge-charge interactions are all supported, along
-with the standard 12/6 Lennard-Jones interactions, which are computed
-with a cutoff.  A :doc:`kspace_style <kspace_style>` must be defined to
-use this pair style.  Currently, only :doc:`kspace_style ewald/disp <kspace_style>` support long-range point-dipole
-interactions.
+Style *lj/cut/dipole/long* computes the short-range portion of
+point-dipole interactions as discussed in :ref:`(Toukmaji)
+<Toukmaji2>`. Dipole-dipole, dipole-charge, and charge-charge
+interactions are all supported, along with the standard 12/6
+Lennard-Jones interactions, which are computed with a cutoff.  A
+:doc:`kspace_style <kspace_style>` must be defined to use this pair
+style.  If only dipoles (not point charges) are included in the model,
+the kspace style can be one of these 3 options, all of which compute
+the long-range portion of dipole-dipole interactions.  If the model
+includes point charges (in addition to dipoles), then only the first
+of these kspace styles can be used:
 
-Style *lj/long/dipole/long* also computes point-dipole interactions as
-discussed in :ref:`(Toukmaji) <Toukmaji2>`. Long-range dipole-dipole,
-dipole-charge, and charge-charge interactions are all supported, along
-with the standard 12/6 Lennard-Jones interactions.  LJ interactions
-can be cutoff or long-ranged.
+* :doc:`kspace_style ewald/disp <kspace_style>`
+* :doc:`kspace_style ewald/dipole <kspace_style>`
+* :doc:`kspace_style pppm/dipole <kspace_style>`
 
-For style *lj/long/dipole/long*, if *flag_lj* is set to *long*, no
-cutoff is used on the LJ 1/r\^6 dispersion term.  The long-range
-portion is calculated by using the :doc:`kspace_style ewald_disp <kspace_style>` command.  The specified LJ cutoff then
-determines which portion of the LJ interactions are computed directly
-by the pair potential versus which part is computed in reciprocal
-space via the Kspace style.  If *flag_lj* is set to *cut*, the LJ
-interactions are simply cutoff, as with :doc:`pair_style lj/cut <pair_lj>`.  If *flag_lj* is set to *off*, LJ interactions
-are not computed at all.
+Style *lj/long/dipole/long* has the same functionality as style
+*lj/cut/dipole/long*, except it also has an option to compute 12/6
+Lennard-Jones interactions for use with a long-range dispersion kspace
+style.  This is done by setting its *flag_lj* argument to *long*.  For
+long-range LJ interactions, the doc:`kspace_style ewald/disp
+<kspace_style>` command must be used.
 
-If *flag_coul* is set to *long*, no cutoff is used on the Coulombic or
-dipole interactions.  The long-range portion is calculated by using
-*ewald_disp* of the :doc:`kspace_style <kspace_style>` command. If
-*flag_coul* is set to *off*, Coulombic and dipole interactions are not
-computed at all.
-
-Atoms with dipole moments should be integrated using the :doc:`fix nve/sphere update dipole <fix_nve_sphere>` or the :doc:`fix nvt/sphere update dipole <fix_nvt_sphere>` command to rotate the
-dipole moments.  The *omega* option on the :doc:`fix langevin <fix_langevin>` command can be used to thermostat the
-rotational motion.  The :doc:`compute temp/sphere <compute_temp_sphere>`
-command can be used to monitor the temperature, since it includes
-rotational degrees of freedom.  The :doc:`atom_style hybrid dipole sphere <atom_style>` command should be used since
-it defines the point dipoles and their rotational state.
-The magnitude and orientation of the dipole moment for each particle
-can be defined by the :doc:`set <set>` command or in the "Atoms" section
-of the data file read in by the :doc:`read_data <read_data>` command.
+----------
 
 The following coefficients must be defined for each pair of atoms
 types via the :doc:`pair_coeff <pair_coeff>` command as in the examples
@@ -287,6 +274,40 @@ type pair.
 
 ----------
 
+Note that for systems using these pair styles, typically particles
+should be able to exert torque on each other via their dipole moments
+so that the particle and its dipole moment can rotate.  This requires
+they not be point particles, but finite-size spheres.  Thus you should
+use a command like :doc:`atom_style hybrid sphere dipole <atom_style>`
+to use particles with both attributes.
+
+The magnitude and orientation of the dipole moment for each particle
+can be defined by the :doc:`set <set>` command or in the "Atoms"
+section of the data file read in by the :doc:`read_data <read_data>`
+command.
+
+Rotating finite-size particles have 6 degrees of freedom (DOFs),
+translation and rotational.  You can use the :doc:`compute temp/sphere
+<compute_temp_sphere>` command to monitor a temperature which includes
+all these DOFs.
+
+Finite-size particles with dipole moments should be integrated using
+one of these options:
+
+* :doc:`fix nve/sphere update dipole <fix_nve_sphere>`
+* :doc:`fix nve/sphere update dipole <fix_nve_sphere>` plus :doc:`fix langevin omega yes <fix_langevin>`
+* :doc:`fix nvt/sphere update dipole <fix_nvt_sphere>`
+* :doc:`fix npt/sphere update dipole <fix_npt_sphere>`
+
+In all cases the "update dipole" setting insures the dipole moments
+are also rotated when the finite-size spheres rotate.  The 2nd and 3rd
+bullets perform thermostatting; in the case of a Langevin thermostat
+the "omega yes" option also thermostats the rotational degrees of
+freedom (if desired).  The 4th bullet performs thermostatting and
+barostatting.
+
+----------
+
 .. include:: accel_styles.rst
 
 ----------

From 523d4b0242dc94b57d4b5cf9611bfeebce02d0f1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 4 Aug 2022 10:19:26 -0400
Subject: [PATCH 156/488] correct issues in fix adapt and fix adapt/fep related
 to using fix STORE

---
 src/FEP/fix_adapt_fep.cpp | 22 ++++++++++------------
 src/fix_adapt.cpp         | 18 ++++++++----------
 2 files changed, 18 insertions(+), 22 deletions(-)

diff --git a/src/FEP/fix_adapt_fep.cpp b/src/FEP/fix_adapt_fep.cpp
index 090931ae31..ed525d1ba9 100644
--- a/src/FEP/fix_adapt_fep.cpp
+++ b/src/FEP/fix_adapt_fep.cpp
@@ -210,9 +210,9 @@ void FixAdaptFEP::post_constructor()
   id_fix_chg = nullptr;
 
   if (diamflag) {
-    auto cmd = fmt::format("{}_FIX_STORE_DIAM {} STORE peratom 1 1", group->names[igroup]);
-    fix_diam = dynamic_cast<FixStore *>( modify->add_fix(cmd));
-
+    id_fix_diam = utils::strdup(id + std::string("_FIX_STORE_DIAM"));
+    fix_diam = dynamic_cast<FixStore *>(
+      modify->add_fix(fmt::format("{} {} STORE peratom 1 1",id_fix_diam,group->names[igroup])));
     if (fix_diam->restart_reset) fix_diam->restart_reset = 0;
     else {
       double *vec = fix_diam->vstore;
@@ -228,9 +228,9 @@ void FixAdaptFEP::post_constructor()
   }
 
   if (chgflag) {
-    auto cmd = fmt::format("{}_FIX_STORE_CHG {} STORE peratom 1 1", group->names[igroup]);
-    fix_chg = dynamic_cast<FixStore *>( modify->add_fix(cmd));
-
+    id_fix_chg = utils::strdup(id + std::string("_FIX_STORE_CHG"));
+    fix_chg = dynamic_cast<FixStore *>(
+      modify->add_fix(fmt::format("{} {} STORE peratom 1 1",id_fix_chg,group->names[igroup])));
     if (fix_chg->restart_reset) fix_chg->restart_reset = 0;
     else {
       double *vec = fix_chg->vstore;
@@ -333,14 +333,12 @@ void FixAdaptFEP::init()
   // fixes that store initial per-atom values
 
   if (id_fix_diam) {
-    int ifix = modify->find_fix(id_fix_diam);
-    if (ifix < 0) error->all(FLERR,"Could not find fix adapt storage fix ID");
-    fix_diam = dynamic_cast<FixStore *>( modify->fix[ifix]);
+    fix_diam = dynamic_cast<FixStore *>(modify->get_fix_by_id(id_fix_diam));
+    if (!fix_diam) error->all(FLERR,"Could not find fix adapt/fep storage fix ID {}", id_fix_diam);
   }
   if (id_fix_chg) {
-    int ifix = modify->find_fix(id_fix_chg);
-    if (ifix < 0) error->all(FLERR,"Could not find fix adapt storage fix ID");
-    fix_chg = dynamic_cast<FixStore *>( modify->fix[ifix]);
+    fix_chg = dynamic_cast<FixStore *>(modify->get_fix_by_id(id_fix_chg));
+    if (!fix_chg) error->all(FLERR,"Could not find fix adapt/fep storage fix ID {}", id_fix_chg);
   }
 
   if (utils::strmatch(update->integrate_style,"^respa"))
diff --git a/src/fix_adapt.cpp b/src/fix_adapt.cpp
index c54e569c3a..47a2a6e335 100644
--- a/src/fix_adapt.cpp
+++ b/src/fix_adapt.cpp
@@ -278,8 +278,8 @@ void FixAdapt::post_constructor()
 
   if (diamflag && atom->radius_flag) {
     id_fix_diam = utils::strdup(id + std::string("_FIX_STORE_DIAM"));
-    fix_diam = dynamic_cast<FixStore *>( modify->add_fix(fmt::format("{} {} STORE peratom 1 1",
-                                                        id_fix_diam,group->names[igroup])));
+    fix_diam = dynamic_cast<FixStore *>(
+      modify->add_fix(fmt::format("{} {} STORE peratom 1 1",id_fix_diam,group->names[igroup])));
     if (fix_diam->restart_reset) fix_diam->restart_reset = 0;
     else {
       double *vec = fix_diam->vstore;
@@ -296,8 +296,8 @@ void FixAdapt::post_constructor()
 
   if (chgflag && atom->q_flag) {
     id_fix_chg = utils::strdup(id + std::string("_FIX_STORE_CHG"));
-    fix_chg = dynamic_cast<FixStore *>( modify->add_fix(fmt::format("{} {} STORE peratom 1 1",
-                                                       id_fix_chg,group->names[igroup])));
+    fix_chg = dynamic_cast<FixStore *>(
+      modify->add_fix(fmt::format("{} {} STORE peratom 1 1",id_fix_chg,group->names[igroup])));
     if (fix_chg->restart_reset) fix_chg->restart_reset = 0;
     else {
       double *vec = fix_chg->vstore;
@@ -492,14 +492,12 @@ void FixAdapt::init()
   // fixes that store initial per-atom values
 
   if (id_fix_diam) {
-    int ifix = modify->find_fix(id_fix_diam);
-    if (ifix < 0) error->all(FLERR,"Could not find fix adapt storage fix ID");
-    fix_diam = dynamic_cast<FixStore *>( modify->fix[ifix]);
+    fix_diam = dynamic_cast<FixStore *>(modify->get_fix_by_id(id_fix_diam));
+    if (!fix_diam) error->all(FLERR,"Could not find fix adapt storage fix ID {}", id_fix_diam);
   }
   if (id_fix_chg) {
-    int ifix = modify->find_fix(id_fix_chg);
-    if (ifix < 0) error->all(FLERR,"Could not find fix adapt storage fix ID");
-    fix_chg = dynamic_cast<FixStore *>( modify->fix[ifix]);
+    fix_chg = dynamic_cast<FixStore *>(modify->get_fix_by_id(id_fix_chg));
+    if (!fix_chg) error->all(FLERR,"Could not find fix adapt storage fix ID {}", id_fix_chg);
   }
 
   if (utils::strmatch(update->integrate_style,"^respa"))

From 79e26fe8294cda02fb4b2efdc8ab9578921bc186 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 5 Aug 2022 03:24:29 -0400
Subject: [PATCH 157/488] correct bond style bpm/rotational example

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

diff --git a/doc/src/bond_bpm_rotational.rst b/doc/src/bond_bpm_rotational.rst
index b13d27dfbe..ae4fc3da64 100644
--- a/doc/src/bond_bpm_rotational.rst
+++ b/doc/src/bond_bpm_rotational.rst
@@ -38,8 +38,7 @@ Examples
    bond_style bpm/rotational
    bond_coeff 1 1.0 0.2 0.02 0.02 0.20 0.04 0.04 0.04 0.1 0.02 0.002 0.002
 
-   bond_style bpm/rotational myfix 1000 time id1 id2
-   fix myfix all store/local 1000 3
+   bond_style bpm/rotational store/local myfix 1000 time id1 id2
    dump 1 all local 1000 dump.broken f_myfix[1] f_myfix[2] f_myfix[3]
    dump_modify 1 write_header no
 

From 8db0b5ca39c68425b72b0c7a3912998c103463cf Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 5 Aug 2022 07:40:36 -0400
Subject: [PATCH 158/488] fix index copy-n-paste error

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

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

From 564df7869830690b0c7a658be01df4fcf96d420a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 5 Aug 2022 07:21:11 -0400
Subject: [PATCH 159/488] fix typo

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

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

From ffc71b8733039a30998875bd4f37a9b1d47310c3 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 5 Aug 2022 07:21:35 -0400
Subject: [PATCH 160/488] energy is not an array

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

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

From 23a19f44310d12ab98cdcb9d62b21a6c834e53cd Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 5 Aug 2022 21:44:31 -0400
Subject: [PATCH 161/488] need new CSS hack to hide duplicate headers derived
 from the navigation bar

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

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

From eebabf99b8aee1236d6318f52500fe5b01df5fca Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 5 Aug 2022 22:08:33 -0400
Subject: [PATCH 162/488] adjust location of local ref targets for recent
 sphinx versions

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

diff --git a/doc/src/Manual.rst b/doc/src/Manual.rst
index 3d7c7ad8dd..dda6bbb8b6 100644
--- a/doc/src/Manual.rst
+++ b/doc/src/Manual.rst
@@ -49,12 +49,12 @@ descriptions of all commands included in the LAMMPS code.
 
 ----------
 
+.. _user_documentation:
 
 ************
 User Guide
 ************
 
-.. _user_documentation:
 .. toctree::
    :maxdepth: 2
    :numbered: 3
@@ -75,11 +75,12 @@ User Guide
    Errors
 
 
+.. _programmer_documentation:
+
 ******************
 Programmer Guide
 ******************
 
-.. _programmer_documentation:
 .. toctree::
    :maxdepth: 2
    :numbered: 3

From e674e0c927bf8602a354b028cda0a6d7493e792d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 12 Aug 2022 10:46:07 -0400
Subject: [PATCH 163/488] correctly handle the case where there are no atoms in
 the fix group

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

diff --git a/src/REAXFF/fix_reaxff_species.cpp b/src/REAXFF/fix_reaxff_species.cpp
index a89cd6f0dc..2b99a883e6 100644
--- a/src/REAXFF/fix_reaxff_species.cpp
+++ b/src/REAXFF/fix_reaxff_species.cpp
@@ -24,6 +24,7 @@
 #include "error.h"
 #include "fix_ave_atom.h"
 #include "force.h"
+#include "group.h"
 #include "memory.h"
 #include "modify.h"
 #include "neigh_list.h"
@@ -343,9 +344,7 @@ void FixReaxFFSpecies::Output_ReaxFF_Bonds(bigint ntimestep, FILE * /*fp*/)
   Nmole = Nspec = 0;
 
   FindMolecule();
-
   SortMolecule(Nmole);
-
   FindSpecies(Nmole, Nspec);
 
   vector_nmole = Nmole;
@@ -468,16 +467,21 @@ void FixReaxFFSpecies::SortMolecule(int &Nmole)
     hi = MAX(hi, nint(clusterID[n]));
   }
   int flagall;
-  MPI_Allreduce(&flag, &flagall, 1, MPI_INT, MPI_SUM, world);
-  if (flagall && me == 0)
-    error->warning(FLERR, "Atom with cluster ID = 0 included in fix reaxff/species group");
   MPI_Allreduce(&lo, &idlo, 1, MPI_INT, MPI_MIN, world);
   MPI_Allreduce(&hi, &idhi, 1, MPI_INT, MPI_MAX, world);
+  int nlen = idhi - idlo + 1;
+  if (nlen <= 0) {  // no atoms in group
+    Nmole = 0;
+    return;
+  }
   if (idlo == ntotal)
     if (me == 0)
-      error->warning(FLERR, "Atom with cluster ID = maxmol included in fix reaxff/species group");
+      error->warning(FLERR, "Atom with cluster ID = maxmol included in fix reaxff/species group {}",group->names[igroup]);
+
+  MPI_Allreduce(&flag, &flagall, 1, MPI_INT, MPI_SUM, world);
+  if (flagall && me == 0)
+    error->warning(FLERR, "Atom with cluster ID = 0 included in fix reaxff/species group {}", group->names[igroup]);
 
-  int nlen = idhi - idlo + 1;
   memory->create(molmap, nlen, "reaxff/species:molmap");
   for (n = 0; n < nlen; n++) molmap[n] = 0;
 

From f28d69b4292852960f6bdff017cf8f94493422a1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 19 Aug 2022 16:18:13 -0400
Subject: [PATCH 164/488] bugfix for writing data files with atom style
 dielectric

---
 src/DIELECTRIC/atom_vec_dielectric.cpp | 18 ++++++++++++++++++
 src/DIELECTRIC/atom_vec_dielectric.h   |  2 ++
 2 files changed, 20 insertions(+)

diff --git a/src/DIELECTRIC/atom_vec_dielectric.cpp b/src/DIELECTRIC/atom_vec_dielectric.cpp
index 67bb9f7dc3..333cec136c 100644
--- a/src/DIELECTRIC/atom_vec_dielectric.cpp
+++ b/src/DIELECTRIC/atom_vec_dielectric.cpp
@@ -147,6 +147,24 @@ void AtomVecDielectric::data_atom_post(int ilocal)
   mu_one[3] = sqrt(mu_one[0] * mu_one[0] + mu_one[1] * mu_one[1] + mu_one[2] * mu_one[2]);
 }
 
+/* ----------------------------------------------------------------------
+   restore original data for writing the data file
+------------------------------------------------------------------------- */
+
+void AtomVecDielectric::pack_data_pre(int ilocal)
+{
+  atom->q[ilocal] = q_unscaled[ilocal];
+}
+
+/* ----------------------------------------------------------------------
+   undo restore and get back to post read data state
+------------------------------------------------------------------------- */
+
+void AtomVecDielectric::pack_data_post(int ilocal)
+{
+  atom->q[ilocal] /= epsilon[ilocal];
+}
+
 /* ----------------------------------------------------------------------
    initialize other atom quantities after AtomVec::unpack_restart()
 ------------------------------------------------------------------------- */
diff --git a/src/DIELECTRIC/atom_vec_dielectric.h b/src/DIELECTRIC/atom_vec_dielectric.h
index 071f790772..91c3b84124 100644
--- a/src/DIELECTRIC/atom_vec_dielectric.h
+++ b/src/DIELECTRIC/atom_vec_dielectric.h
@@ -37,6 +37,8 @@ class AtomVecDielectric : public AtomVec {
   void unpack_restart_init(int) override;
   int property_atom(const std::string &) override;
   void pack_property_atom(int, double *, int, int) override;
+  void pack_data_pre(int) override;
+  void pack_data_post(int) override;
 
  protected:
   int *num_bond, *num_angle, *num_dihedral, *num_improper;

From 281a36870235532b23a7f0bd9daed3f41098a76b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 28 Aug 2022 04:29:17 -0400
Subject: [PATCH 165/488] correct pair coeff mixing diagnostic for CLASS2 pair
 styles

---
 src/CLASS2/pair_lj_class2.cpp           | 1 +
 src/CLASS2/pair_lj_class2_coul_cut.cpp  | 1 +
 src/CLASS2/pair_lj_class2_coul_long.cpp | 1 +
 src/pair.cpp                            | 9 +++++++--
 4 files changed, 10 insertions(+), 2 deletions(-)

diff --git a/src/CLASS2/pair_lj_class2.cpp b/src/CLASS2/pair_lj_class2.cpp
index f86ba3b035..d6348bafa7 100644
--- a/src/CLASS2/pair_lj_class2.cpp
+++ b/src/CLASS2/pair_lj_class2.cpp
@@ -513,6 +513,7 @@ double PairLJClass2::init_one(int i, int j)
         pow(sigma[j][j], 3.0) / (pow(sigma[i][i], 6.0) + pow(sigma[j][j], 6.0));
     sigma[i][j] = pow((0.5 * (pow(sigma[i][i], 6.0) + pow(sigma[j][j], 6.0))), 1.0 / 6.0);
     cut[i][j] = mix_distance(cut[i][i], cut[j][j]);
+    did_mix = true;
   }
 
   lj1[i][j] = 18.0 * epsilon[i][j] * pow(sigma[i][j], 9.0);
diff --git a/src/CLASS2/pair_lj_class2_coul_cut.cpp b/src/CLASS2/pair_lj_class2_coul_cut.cpp
index c78d9a99e3..6b5ffe9e65 100644
--- a/src/CLASS2/pair_lj_class2_coul_cut.cpp
+++ b/src/CLASS2/pair_lj_class2_coul_cut.cpp
@@ -277,6 +277,7 @@ double PairLJClass2CoulCut::init_one(int i, int j)
     sigma[i][j] = pow((0.5 * (pow(sigma[i][i], 6.0) + pow(sigma[j][j], 6.0))), 1.0 / 6.0);
     cut_lj[i][j] = mix_distance(cut_lj[i][i], cut_lj[j][j]);
     cut_coul[i][j] = mix_distance(cut_coul[i][i], cut_coul[j][j]);
+    did_mix = true;
   }
 
   double cut = MAX(cut_lj[i][j], cut_coul[i][j]);
diff --git a/src/CLASS2/pair_lj_class2_coul_long.cpp b/src/CLASS2/pair_lj_class2_coul_long.cpp
index 03b1378920..839586abcf 100644
--- a/src/CLASS2/pair_lj_class2_coul_long.cpp
+++ b/src/CLASS2/pair_lj_class2_coul_long.cpp
@@ -711,6 +711,7 @@ double PairLJClass2CoulLong::init_one(int i, int j)
         pow(sigma[j][j], 3.0) / (pow(sigma[i][i], 6.0) + pow(sigma[j][j], 6.0));
     sigma[i][j] = pow((0.5 * (pow(sigma[i][i], 6.0) + pow(sigma[j][j], 6.0))), 1.0 / 6.0);
     cut_lj[i][j] = mix_distance(cut_lj[i][i], cut_lj[j][j]);
+    did_mix = true;
   }
 
   double cut = MAX(cut_lj[i][j], cut_coul);
diff --git a/src/pair.cpp b/src/pair.cpp
index 44f23745d9..92e8070978 100644
--- a/src/pair.cpp
+++ b/src/pair.cpp
@@ -284,8 +284,13 @@ void Pair::init()
 
   if (!manybody_flag && (comm->me == 0)) {
     const int num_mixed_pairs = atom->ntypes * (atom->ntypes - 1) / 2;
-    utils::logmesg(lmp,"Generated {} of {} mixed pair_coeff terms from {} mixing rule\n",
-                   mixed_count, num_mixed_pairs, mixing_rule_names[mix_flag]);
+    // CLASS2 always applies sixthpower mixing to epsilon/sigma
+    if (utils::strmatch(force->pair_style,"^lj/class2"))
+      utils::logmesg(lmp,"Generated {} of {} mixed pair_coeff terms from {}/{} mixing rule\n",
+                     mixed_count, num_mixed_pairs, "sixthpower", mixing_rule_names[mix_flag]);
+    else
+      utils::logmesg(lmp,"Generated {} of {} mixed pair_coeff terms from {} mixing rule\n",
+                     mixed_count, num_mixed_pairs, mixing_rule_names[mix_flag]);
   }
 }
 

From c43cce54ab5964302448d00ef218e7dccbfff7f1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 28 Aug 2022 11:38:01 -0400
Subject: [PATCH 166/488] re-initialize neighbor lists at end to clear out the
 occasional list entry

---
 src/create_bonds.cpp | 1 +
 src/delete_atoms.cpp | 1 +
 2 files changed, 2 insertions(+)

diff --git a/src/create_bonds.cpp b/src/create_bonds.cpp
index d316644e15..275463f4de 100644
--- a/src/create_bonds.cpp
+++ b/src/create_bonds.cpp
@@ -298,6 +298,7 @@ void CreateBonds::many()
       }
     }
   }
+  neighbor->init();
 
   // recount bonds
 
diff --git a/src/delete_atoms.cpp b/src/delete_atoms.cpp
index 0c9e9784a6..a3921ed30c 100644
--- a/src/delete_atoms.cpp
+++ b/src/delete_atoms.cpp
@@ -416,6 +416,7 @@ void DeleteAtoms::delete_overlap(int narg, char **arg)
       break;
     }
   }
+  neighbor->init();
 }
 
 /* ----------------------------------------------------------------------

From 0782dab1ecbf3d5582ab169a408aa725c0924afa Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 29 Aug 2022 12:52:16 -0400
Subject: [PATCH 167/488] properly initialize result storage for per-chunk
 arrays

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

diff --git a/src/compute_reduce_chunk.cpp b/src/compute_reduce_chunk.cpp
index 1749503254..5236917688 100644
--- a/src/compute_reduce_chunk.cpp
+++ b/src/compute_reduce_chunk.cpp
@@ -323,7 +323,7 @@ void ComputeReduceChunk::compute_one(int m, double *vchunk, int nstride)
 {
   // initialize per-chunk values in accumulation vector
 
-  for (int i = 0; i < nchunk; i += nstride) vchunk[i] = initvalue;
+  for (int i = 0; i < nvalues*nchunk; i += nstride) vchunk[i] = initvalue;
 
   // loop over my atoms
   // use peratom input and chunk ID of each atom to update vector

From 03f319604fe73a0d1029d059fcd0b2f5f5bfd40f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 31 Aug 2022 14:39:46 -0400
Subject: [PATCH 168/488] recover dump_modify every behavior

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

diff --git a/src/dump.cpp b/src/dump.cpp
index 0b5b47f4a6..e503af94e3 100644
--- a/src/dump.cpp
+++ b/src/dump.cpp
@@ -1064,10 +1064,12 @@ void Dump::modify_params(int narg, char **arg)
       if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) {
         delete[] output->var_dump[idump];
         output->var_dump[idump] = utils::strdup(&arg[iarg+1][2]);
+        output->last_dump[idump] = -1;
         n = 0;
       } else {
         n = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
         if (n <= 0) error->all(FLERR,"Illegal dump_modify command");
+        output->next_dump[idump] = (update->ntimestep/n)*n+n;
       }
       output->mode_dump[idump] = 0;
       output->every_dump[idump] = n;

From f30fba00613dba393c4000a78254cf818e218482 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 2 Sep 2022 21:33:30 -0400
Subject: [PATCH 169/488] support paths with blanks and avoid race condition
 when updating potentials

---
 cmake/Modules/LAMMPSUtils.cmake | 10 ++++++----
 1 file changed, 6 insertions(+), 4 deletions(-)

diff --git a/cmake/Modules/LAMMPSUtils.cmake b/cmake/Modules/LAMMPSUtils.cmake
index 9f624fc007..9b75209e16 100644
--- a/cmake/Modules/LAMMPSUtils.cmake
+++ b/cmake/Modules/LAMMPSUtils.cmake
@@ -110,14 +110,16 @@ function(FetchPotentials pkgfolder potfolder)
       math(EXPR plusone "${blank}+1")
       string(SUBSTRING ${line} 0 ${blank} pot)
       string(SUBSTRING ${line} ${plusone} -1 sum)
-      if(EXISTS ${LAMMPS_POTENTIALS_DIR}/${pot})
+      if(EXISTS "${LAMMPS_POTENTIALS_DIR}/${pot}")
         file(MD5 "${LAMMPS_POTENTIALS_DIR}/${pot}" oldsum)
       endif()
       if(NOT sum STREQUAL oldsum)
-        message(STATUS "Checking external potential ${pot} from ${LAMMPS_POTENTIALS_URL}")
-        file(DOWNLOAD "${LAMMPS_POTENTIALS_URL}/${pot}.${sum}" "${CMAKE_BINARY_DIR}/${pot}"
+        message(STATUS "Downloading external potential ${pot} from ${LAMMPS_POTENTIALS_URL}")
+        string(MD5 TMP_EXT "${CMAKE_BINARY_DIR}")
+        file(DOWNLOAD "${LAMMPS_POTENTIALS_URL}/${pot}.${sum}" "${CMAKE_BINARY_DIR}/${pot}.${TMP_EXT}"
           EXPECTED_HASH MD5=${sum} SHOW_PROGRESS)
-        file(COPY "${CMAKE_BINARY_DIR}/${pot}" DESTINATION ${LAMMPS_POTENTIALS_DIR})
+        file(COPY "${CMAKE_BINARY_DIR}/${pot}.${TMP_EXT}" DESTINATION "${LAMMPS_POTENTIALS_DIR}")
+        file(RENAME "${LAMMPS_POTENTIALS_DIR}/${pot}.${TMP_EXT}" "${LAMMPS_POTENTIALS_DIR}/${pot}")
       endif()
     endforeach()
   endif()

From e25ac786da74e6f7f060ca253a9ddd157eef4111 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 5 Sep 2022 10:52:06 -0400
Subject: [PATCH 170/488] must apply bond/angle offsets when determining shake
 bond/angle types

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

diff --git a/src/molecule.cpp b/src/molecule.cpp
index 816b2686ab..89dd213e65 100644
--- a/src/molecule.cpp
+++ b/src/molecule.cpp
@@ -1562,30 +1562,30 @@ void Molecule::shaketype_read(char *line)
       switch (shake_flag[i]) {
         case 1:
           values.next_int();
-          shake_type[i][0] = values.next_int();
-          shake_type[i][1] = values.next_int();
-          shake_type[i][2] = values.next_int();
+          shake_type[i][0] = values.next_int() + boffset;
+          shake_type[i][1] = values.next_int() + boffset;
+          shake_type[i][2] = values.next_int() + aoffset;
           nwant = 4;
           break;
 
         case 2:
           values.next_int();
-          shake_type[i][0] = values.next_int();
+          shake_type[i][0] = values.next_int() + boffset;
           nwant = 2;
           break;
 
         case 3:
           values.next_int();
-          shake_type[i][0] = values.next_int();
-          shake_type[i][1] = values.next_int();
+          shake_type[i][0] = values.next_int() + boffset;
+          shake_type[i][1] = values.next_int() + boffset;
           nwant = 3;
           break;
 
         case 4:
           values.next_int();
-          shake_type[i][0] = values.next_int();
-          shake_type[i][1] = values.next_int();
-          shake_type[i][2] = values.next_int();
+          shake_type[i][0] = values.next_int() + boffset;
+          shake_type[i][1] = values.next_int() + boffset;
+          shake_type[i][2] = values.next_int() + boffset;
           nwant = 4;
           break;
 

From f3dbf4122dd438ec9e99c535eb014f3d28e4301c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 7 Sep 2022 20:47:01 -0400
Subject: [PATCH 171/488] extend the length to which the regex matcher checks
 strings to 256 chars.

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

diff --git a/src/utils.cpp b/src/utils.cpp
index 87de538dfb..df8f9c5dda 100644
--- a/src/utils.cpp
+++ b/src/utils.cpp
@@ -1503,8 +1503,8 @@ static int re_matchp(const char *text, re_t pattern, int *matchlen);
 
 /* Definitions: */
 
-#define MAX_REGEXP_OBJECTS 30 /* Max number of regex symbols in expression. */
-#define MAX_CHAR_CLASS_LEN 40 /* Max length of character-class buffer in.   */
+#define MAX_REGEXP_OBJECTS 256 /* Max number of regex symbols in expression. */
+#define MAX_CHAR_CLASS_LEN 256 /* Max length of character-class buffer in.   */
 
 enum {
   RX_UNUSED,

From 32b67fff2b95bfe969363c9faa8604c44e724110 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 7 Sep 2022 21:06:01 -0400
Subject: [PATCH 172/488] print an error if the filename before '*' is too long
 for the regex matcher

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

diff --git a/src/read_restart.cpp b/src/read_restart.cpp
index a7fb5a828d..ec44039334 100644
--- a/src/read_restart.cpp
+++ b/src/read_restart.cpp
@@ -559,6 +559,10 @@ std::string ReadRestart::file_search(const std::string &inpfile)
   bigint maxnum = -1;
   loc = pattern.find('*');
   if (loc != std::string::npos) {
+    // the regex matcher in utils::strmatch() only checks the first 256 characters.
+    if (loc > 256)
+      error->one(FLERR, "Filename part before '*' is too long to find restart with largest step");
+
     // convert pattern to equivalent regexp
     pattern.replace(loc,1,"\\d+");
 

From faa64a84e8d8b00f85f77562b6c6fe1efbbeb33f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 9 Sep 2022 19:36:57 -0400
Subject: [PATCH 173/488] bugfixes and updates to the DIELECTRIC package from
 upstream

---
 src/DIELECTRIC/atom_vec_dielectric.cpp        | 52 ++++++++++++++++---
 src/DIELECTRIC/atom_vec_dielectric.h          |  1 +
 src/DIELECTRIC/pair_coul_cut_dielectric.cpp   | 19 ++-----
 src/DIELECTRIC/pair_coul_long_dielectric.cpp  | 36 +++++--------
 .../pair_lj_cut_coul_cut_dielectric.cpp       | 25 ++++-----
 .../pair_lj_cut_coul_debye_dielectric.cpp     | 15 ++----
 .../pair_lj_cut_coul_long_dielectric.cpp      | 23 +++-----
 .../pair_lj_cut_coul_msm_dielectric.cpp       | 27 ++--------
 .../pair_lj_long_coul_long_dielectric.cpp     | 21 ++------
 .../pair_lj_cut_coul_cut_dielectric_omp.cpp   | 28 ++++------
 .../pair_lj_cut_coul_debye_dielectric_omp.cpp | 19 ++-----
 .../pair_lj_cut_coul_long_dielectric_omp.cpp  | 41 +++++++--------
 src/OPENMP/thr_omp.cpp                        | 36 +++++++++++++
 src/OPENMP/thr_omp.h                          |  2 +
 src/atom.cpp                                  | 15 ++++++
 src/atom.h                                    |  1 +
 src/pair_hybrid.h                             |  1 +
 17 files changed, 182 insertions(+), 180 deletions(-)

diff --git a/src/DIELECTRIC/atom_vec_dielectric.cpp b/src/DIELECTRIC/atom_vec_dielectric.cpp
index 333cec136c..8fb4744fa6 100644
--- a/src/DIELECTRIC/atom_vec_dielectric.cpp
+++ b/src/DIELECTRIC/atom_vec_dielectric.cpp
@@ -15,19 +15,23 @@
 
 #include "atom.h"
 #include "citeme.h"
+#include "error.h"
+#include "force.h"
+#include "pair.h"
+#include "pair_hybrid.h"
 
 #include <cmath>
 
 using namespace LAMMPS_NS;
 
 static const char cite_user_dielectric_package[] =
-    "DIELECTRIC package:\n\n"
+    "DIELECTRIC package: doi:10.1016/j.cpc.2019.03.006\n\n"
     "@Article{TrungCPC19,\n"
-    " author = {Trung Dac Nguyen, Honghao Li, Debarshee Bagchi,"
-    " Francisco J. Solis, Monica Olvera de la Cruz,\n"
-    " title = {Incorporating surface polarization effects into large-scale"
-    " coarse-grained Molecular Dynamics simulation},\n"
-    " journal = {Comp.~Phys.~Comm.},\n"
+    " author = {Trung Dac Nguyen and Honghao Li and Debarshee Bagchi and"
+    "   Francisco J. Solis and Olvera de la Cruz, Monica}\n"
+    " title = {Incorporating Surface Polarization Effects Into Large-Scale\n"
+    "   Coarse-Grained Molecular Dynamics Simulation},\n"
+    " journal = {Comput.\\ Phys.\\ Commun.},\n"
     " year =    2019,\n"
     " volume =  241,\n"
     " pages =   {80--91}\n"
@@ -87,6 +91,42 @@ AtomVecDielectric::AtomVecDielectric(LAMMPS *_lmp) : AtomVec(_lmp)
   bond_per_atom = angle_per_atom = dihedral_per_atom = improper_per_atom = 0;
 }
 
+/* ---------------------------------------------------------------------- */
+
+void AtomVecDielectric::init()
+{
+  AtomVec::init();
+
+  // since atom style dielectric modifies the charge q, it will produce incorrect results
+  // with pair styles using coulomb without dielectric support.
+
+  std::string pair_style(force->pair_style);
+  if ((pair_style != "none") && (pair_style != "zero") && !utils::strmatch(force->pair_style,"/dielectric")) {
+    bool mismatch = false;
+    if (utils::strmatch(force->pair_style,"^reaxff")) mismatch = true;
+    if (utils::strmatch(force->pair_style,"^comb")) mismatch = true;
+    if (utils::strmatch(force->pair_style,"coul")) mismatch = true;
+    if (utils::strmatch(force->pair_style,"tip4p")) mismatch = true;
+    if (utils::strmatch(force->pair_style,"dipole")) mismatch = true;
+
+    if (utils::strmatch(force->pair_style,"^hybrid")) {
+      auto hybrid = dynamic_cast<PairHybrid *>(force->pair);
+      if (hybrid) {
+        for (int i = 0; i < hybrid->nstyles; i++) {
+          if (utils::strmatch(hybrid->keywords[i],"^reaxff")) mismatch = true;
+          if (utils::strmatch(hybrid->keywords[i],"^comb")) mismatch = true;
+          if (utils::strmatch(hybrid->keywords[i],"coul")) mismatch = true;
+          if (utils::strmatch(hybrid->keywords[i],"tip4p")) mismatch = true;
+          if (utils::strmatch(hybrid->keywords[i],"dipole")) mismatch = true;
+        }
+      }
+    }
+    if (mismatch)
+      error->all(FLERR, "Pair style {} is not compatible with atom style {}",
+                 pair_style, atom->get_style());
+  }
+}
+
 /* ----------------------------------------------------------------------
    set local copies of all grow ptrs used by this class, except defaults
    needed in replicate when 2 atom classes exist and it calls pack_restart()
diff --git a/src/DIELECTRIC/atom_vec_dielectric.h b/src/DIELECTRIC/atom_vec_dielectric.h
index 91c3b84124..77b6001896 100644
--- a/src/DIELECTRIC/atom_vec_dielectric.h
+++ b/src/DIELECTRIC/atom_vec_dielectric.h
@@ -31,6 +31,7 @@ class AtomVecDielectric : public AtomVec {
  public:
   AtomVecDielectric(class LAMMPS *);
 
+  void init() override;
   void grow_pointers() override;
   void create_atom_post(int) override;
   void data_atom_post(int) override;
diff --git a/src/DIELECTRIC/pair_coul_cut_dielectric.cpp b/src/DIELECTRIC/pair_coul_cut_dielectric.cpp
index aaa39f6aea..912f0fd2e5 100644
--- a/src/DIELECTRIC/pair_coul_cut_dielectric.cpp
+++ b/src/DIELECTRIC/pair_coul_cut_dielectric.cpp
@@ -35,10 +35,10 @@ static constexpr double EPSILON = 1.0e-6;
 
 /* ---------------------------------------------------------------------- */
 
-PairCoulCutDielectric::PairCoulCutDielectric(LAMMPS *_lmp) : PairCoulCut(_lmp)
+PairCoulCutDielectric::PairCoulCutDielectric(LAMMPS *_lmp) : PairCoulCut(_lmp), efield(nullptr)
 {
-  efield = nullptr;
   nmax = 0;
+  no_virial_fdotr_compute = 1;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -54,7 +54,7 @@ void PairCoulCutDielectric::compute(int eflag, int vflag)
 {
   int i, j, ii, jj, inum, jnum, itype, jtype;
   double qtmp, etmp, xtmp, ytmp, ztmp, delx, dely, delz, ecoul;
-  double fpair_i, fpair_j;
+  double fpair_i;
   double rsq, r2inv, rinv, forcecoul, factor_coul, efield_i;
   int *ilist, *jlist, *numneigh, **firstneigh;
 
@@ -75,9 +75,7 @@ void PairCoulCutDielectric::compute(int eflag, int vflag)
   double *curvature = atom->curvature;
   double *area = atom->area;
   int *type = atom->type;
-  int nlocal = atom->nlocal;
   double *special_coul = force->special_coul;
-  int newton_pair = force->newton_pair;
   double qqrd2e = force->qqrd2e;
 
   inum = list->inum;
@@ -137,16 +135,9 @@ void PairCoulCutDielectric::compute(int eflag, int vflag)
         efield[i][1] += dely * efield_i;
         efield[i][2] += delz * efield_i;
 
-        if (newton_pair && j >= nlocal) {
-          fpair_j = factor_coul * eps[j] * forcecoul * r2inv;
-          f[j][0] -= delx * fpair_j;
-          f[j][1] -= dely * fpair_j;
-          f[j][2] -= delz * fpair_j;
-        }
-
         if (eflag) {
-          ecoul = factor_coul * qqrd2e * scale[itype][jtype] * qtmp * q[j] * (etmp + eps[j]) * rinv;
-          ecoul *= 0.5;
+          ecoul = factor_coul * qqrd2e * scale[itype][jtype] * qtmp * q[j] * 0.5 * (etmp + eps[j]) *
+              rinv;
         }
         if (evflag) ev_tally_full(i, 0.0, ecoul, fpair_i, delx, dely, delz);
       }
diff --git a/src/DIELECTRIC/pair_coul_long_dielectric.cpp b/src/DIELECTRIC/pair_coul_long_dielectric.cpp
index 620f0cca34..32b6e34360 100644
--- a/src/DIELECTRIC/pair_coul_long_dielectric.cpp
+++ b/src/DIELECTRIC/pair_coul_long_dielectric.cpp
@@ -36,10 +36,12 @@ using MathConst::MY_PIS;
 
 /* ---------------------------------------------------------------------- */
 
-PairCoulLongDielectric::PairCoulLongDielectric(LAMMPS *_lmp) : PairCoulLong(_lmp)
+PairCoulLongDielectric::PairCoulLongDielectric(LAMMPS *_lmp) :
+ PairCoulLong(_lmp), efield(nullptr)
 {
-  efield = nullptr;
   nmax = 0;
+  single_enable = 0;
+  no_virial_fdotr_compute = 1;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -55,15 +57,11 @@ void PairCoulLongDielectric::compute(int eflag, int vflag)
 {
   int i, j, ii, jj, inum, jnum, itable, itype, jtype;
   double qtmp, etmp, xtmp, ytmp, ztmp, delx, dely, delz, ecoul;
-  double fpair_i, fpair_j;
+  double fpair_i;
   double fraction, table;
-  double r, r2inv, forcecoul, factor_coul;
+  double r, rsq, r2inv, forcecoul, factor_coul;
   double grij, expm2, prefactor, t, erfc, prefactorE, efield_i;
   int *ilist, *jlist, *numneigh, **firstneigh;
-  double rsq;
-
-  ecoul = 0.0;
-  ev_init(eflag, vflag);
 
   if (atom->nmax > nmax) {
     memory->destroy(efield);
@@ -71,17 +69,18 @@ void PairCoulLongDielectric::compute(int eflag, int vflag)
     memory->create(efield, nmax, 3, "pair:efield");
   }
 
+  ecoul = 0.0;
+  ev_init(eflag, vflag);
+
   double **x = atom->x;
   double **f = atom->f;
   double *q = atom->q;
+  double *eps = atom->epsilon;
   double **norm = atom->mu;
   double *curvature = atom->curvature;
   double *area = atom->area;
-  double *eps = atom->epsilon;
   int *type = atom->type;
-  int nlocal = atom->nlocal;
   double *special_coul = force->special_coul;
-  int newton_pair = force->newton_pair;
   double qqrd2e = force->qqrd2e;
 
   inum = list->inum;
@@ -103,6 +102,7 @@ void PairCoulLongDielectric::compute(int eflag, int vflag)
     jnum = numneigh[i];
 
     // self term Eq. (55) for I_{ii} and Eq. (52) and in Barros et al
+
     double curvature_threshold = sqrt(area[i]);
     if (curvature[i] < curvature_threshold) {
       double sf = curvature[i] / (4.0 * MY_PIS * curvature_threshold) * area[i] * q[i];
@@ -169,23 +169,15 @@ void PairCoulLongDielectric::compute(int eflag, int vflag)
         efield[i][1] += dely * efield_i;
         efield[i][2] += delz * efield_i;
 
-        if (newton_pair && j >= nlocal) {
-          fpair_j = eps[j] * forcecoul * r2inv;
-          f[j][0] -= delx * fpair_j;
-          f[j][1] -= dely * fpair_j;
-          f[j][2] -= delz * fpair_j;
-        }
-
         if (eflag) {
           if (!ncoultablebits || rsq <= tabinnersq)
-            ecoul = prefactor * (etmp + eps[j]) * erfc;
+            ecoul = prefactor * 0.5 * (etmp + eps[j]) * erfc;
           else {
             table = etable[itable] + fraction * detable[itable];
-            ecoul = scale[itype][jtype] * qtmp * q[j] * (etmp + eps[j]) * table;
+            ecoul = scale[itype][jtype] * qtmp * q[j] * 0.5 * (etmp + eps[j]) * table;
           }
-          ecoul *= 0.5;
           if (factor_coul < 1.0) ecoul -= (1.0 - factor_coul) * prefactor;
-        }
+        } else ecoul = 0.0;
 
         if (evflag) ev_tally_full(i, 0.0, ecoul, fpair_i, delx, dely, delz);
       }
diff --git a/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.cpp b/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.cpp
index 517fbc481a..ac4e470ff7 100644
--- a/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.cpp
+++ b/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.cpp
@@ -40,6 +40,7 @@ PairLJCutCoulCutDielectric::PairLJCutCoulCutDielectric(LAMMPS *_lmp) : PairLJCut
   efield = nullptr;
   epot = nullptr;
   nmax = 0;
+  no_virial_fdotr_compute = 1;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -56,8 +57,8 @@ void PairLJCutCoulCutDielectric::compute(int eflag, int vflag)
 {
   int i, j, ii, jj, inum, jnum, itype, jtype;
   double qtmp, etmp, xtmp, ytmp, ztmp, delx, dely, delz, evdwl, ecoul;
-  double fpair_i, fpair_j;
-  double rsq, r2inv, r6inv, forcecoul, forcelj, factor_coul, factor_lj, efield_i, epot_i;
+  double fpair_i;
+  double rsq, rinv, r2inv, r6inv, forcecoul, forcelj, factor_coul, factor_lj, efield_i, epot_i;
   int *ilist, *jlist, *numneigh, **firstneigh;
 
   if (atom->nmax > nmax) {
@@ -79,10 +80,8 @@ void PairLJCutCoulCutDielectric::compute(int eflag, int vflag)
   double *curvature = atom->curvature;
   double *area = atom->area;
   int *type = atom->type;
-  int nlocal = atom->nlocal;
   double *special_coul = force->special_coul;
   double *special_lj = force->special_lj;
-  int newton_pair = force->newton_pair;
   double qqrd2e = force->qqrd2e;
 
   inum = list->inum;
@@ -95,15 +94,16 @@ void PairLJCutCoulCutDielectric::compute(int eflag, int vflag)
   for (ii = 0; ii < inum; ii++) {
     i = ilist[ii];
     qtmp = q[i];
+    etmp = eps[i];
     xtmp = x[i][0];
     ytmp = x[i][1];
     ztmp = x[i][2];
-    etmp = eps[i];
     itype = type[i];
     jlist = firstneigh[i];
     jnum = numneigh[i];
 
     // self term Eq. (55) for I_{ii} and Eq. (52) and in Barros et al
+
     double curvature_threshold = sqrt(area[i]);
     if (curvature[i] < curvature_threshold) {
       double sf = curvature[i] / (4.0 * MY_PIS * curvature_threshold) * area[i] * q[i];
@@ -114,7 +114,7 @@ void PairLJCutCoulCutDielectric::compute(int eflag, int vflag)
       efield[i][0] = efield[i][1] = efield[i][2] = 0;
     }
 
-    epot[i] = 0;
+    epot[i] = 0.0;
 
     for (jj = 0; jj < jnum; jj++) {
       j = jlist[jj];
@@ -130,9 +130,10 @@ void PairLJCutCoulCutDielectric::compute(int eflag, int vflag)
 
       if (rsq < cutsq[itype][jtype]) {
         r2inv = 1.0 / rsq;
+        rinv = sqrt(r2inv);
 
         if (rsq < cut_coulsq[itype][jtype] && rsq > EPSILON) {
-          efield_i = qqrd2e * q[j] * sqrt(r2inv);
+          efield_i = qqrd2e * q[j] * rinv;
           forcecoul = qtmp * efield_i;
           epot_i = efield_i;
         } else
@@ -156,19 +157,11 @@ void PairLJCutCoulCutDielectric::compute(int eflag, int vflag)
 
         epot[i] += epot_i;
 
-        if (newton_pair && j >= nlocal) {
-          fpair_j = (factor_coul * eps[j] * forcecoul + factor_lj * forcelj) * r2inv;
-          f[j][0] -= delx * fpair_j;
-          f[j][1] -= dely * fpair_j;
-          f[j][2] -= delz * fpair_j;
-        }
-
         if (eflag) {
           if (rsq < cut_coulsq[itype][jtype]) {
-            ecoul = factor_coul * qqrd2e * qtmp * q[j] * (etmp + eps[j]) * sqrt(r2inv);
+            ecoul = factor_coul * qqrd2e * qtmp * q[j] * 0.5 * (etmp + eps[j]) *rinv;
           } else
             ecoul = 0.0;
-          ecoul *= 0.5;
           if (rsq < cut_ljsq[itype][jtype]) {
             evdwl = r6inv * (lj3[itype][jtype] * r6inv - lj4[itype][jtype]) - offset[itype][jtype];
             evdwl *= factor_lj;
diff --git a/src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.cpp b/src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.cpp
index 814215872b..46b032a369 100644
--- a/src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.cpp
+++ b/src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.cpp
@@ -40,6 +40,7 @@ PairLJCutCoulDebyeDielectric::PairLJCutCoulDebyeDielectric(LAMMPS *_lmp) : PairL
   efield = nullptr;
   epot = nullptr;
   nmax = 0;
+  no_virial_fdotr_compute = 1;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -56,7 +57,7 @@ void PairLJCutCoulDebyeDielectric::compute(int eflag, int vflag)
 {
   int i, j, ii, jj, inum, jnum, itype, jtype;
   double qtmp, etmp, xtmp, ytmp, ztmp, delx, dely, delz, evdwl, ecoul;
-  double fpair_i, fpair_j;
+  double fpair_i;
   double rsq, r2inv, r6inv, forcecoul, forcelj, factor_coul, factor_lj, efield_i, epot_i;
   double r, rinv, screening;
   int *ilist, *jlist, *numneigh, **firstneigh;
@@ -80,10 +81,8 @@ void PairLJCutCoulDebyeDielectric::compute(int eflag, int vflag)
   double *curvature = atom->curvature;
   double *area = atom->area;
   int *type = atom->type;
-  int nlocal = atom->nlocal;
   double *special_coul = force->special_coul;
   double *special_lj = force->special_lj;
-  int newton_pair = force->newton_pair;
   double qqrd2e = force->qqrd2e;
 
   inum = list->inum;
@@ -159,19 +158,11 @@ void PairLJCutCoulDebyeDielectric::compute(int eflag, int vflag)
         efield[i][2] += delz * efield_i;
         epot[i] += epot_i;
 
-        if (newton_pair && j >= nlocal) {
-          fpair_j = (factor_coul * eps[j] * forcecoul + factor_lj * forcelj) * r2inv;
-          f[j][0] -= delx * fpair_j;
-          f[j][1] -= dely * fpair_j;
-          f[j][2] -= delz * fpair_j;
-        }
-
         if (eflag) {
           if (rsq < cut_coulsq[itype][jtype]) {
-            ecoul = factor_coul * qqrd2e * qtmp * q[j] * (etmp + eps[j]) * rinv * screening;
+            ecoul = factor_coul * qqrd2e * qtmp * q[j] * 0.5 * (etmp + eps[j]) * rinv * screening;
           } else
             ecoul = 0.0;
-          ecoul *= 0.5;
           if (rsq < cut_ljsq[itype][jtype]) {
             evdwl = r6inv * (lj3[itype][jtype] * r6inv - lj4[itype][jtype]) - offset[itype][jtype];
             evdwl *= factor_lj;
diff --git a/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp b/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp
index dad8d74617..2bd02b500e 100644
--- a/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp
+++ b/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp
@@ -45,6 +45,7 @@ PairLJCutCoulLongDielectric::PairLJCutCoulLongDielectric(LAMMPS *_lmp) : PairLJC
   efield = nullptr;
   epot = nullptr;
   nmax = 0;
+  no_virial_fdotr_compute = 1;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -61,12 +62,11 @@ void PairLJCutCoulLongDielectric::compute(int eflag, int vflag)
 {
   int i, ii, j, jj, inum, jnum, itype, jtype, itable;
   double qtmp, etmp, xtmp, ytmp, ztmp, delx, dely, delz, evdwl, ecoul;
-  double fpair_i, fpair_j;
+  double fpair_i;
   double fraction, table;
-  double r, r2inv, r6inv, forcecoul, forcelj, factor_coul, factor_lj;
+  double r, rsq, r2inv, r6inv, forcecoul, forcelj, factor_coul, factor_lj;
   double grij, expm2, prefactor, t, erfc, prefactorE, efield_i, epot_i;
   int *ilist, *jlist, *numneigh, **firstneigh;
-  double rsq;
 
   evdwl = ecoul = 0.0;
   ev_init(eflag, vflag);
@@ -87,10 +87,8 @@ void PairLJCutCoulLongDielectric::compute(int eflag, int vflag)
   double *curvature = atom->curvature;
   double *area = atom->area;
   int *type = atom->type;
-  int nlocal = atom->nlocal;
   double *special_coul = force->special_coul;
   double *special_lj = force->special_lj;
-  int newton_pair = force->newton_pair;
   double qqrd2e = force->qqrd2e;
 
   inum = list->inum;
@@ -123,7 +121,7 @@ void PairLJCutCoulLongDielectric::compute(int eflag, int vflag)
       efield[i][0] = efield[i][1] = efield[i][2] = 0;
     }
 
-    epot[i] = 0;
+    epot[i] = 0.0;
 
     for (jj = 0; jj < jnum; jj++) {
       j = jlist[jj];
@@ -196,23 +194,14 @@ void PairLJCutCoulLongDielectric::compute(int eflag, int vflag)
 
         epot[i] += epot_i;
 
-        if (newton_pair && j >= nlocal) {
-
-          fpair_j = (forcecoul * eps[j] + factor_lj * forcelj) * r2inv;
-          f[j][0] -= delx * fpair_j;
-          f[j][1] -= dely * fpair_j;
-          f[j][2] -= delz * fpair_j;
-        }
-
         if (eflag) {
           if (rsq < cut_coulsq) {
             if (!ncoultablebits || rsq <= tabinnersq)
-              ecoul = prefactor * (etmp + eps[j]) * erfc;
+              ecoul = prefactor * 0.5 * (etmp + eps[j]) * erfc;
             else {
               table = etable[itable] + fraction * detable[itable];
-              ecoul = qtmp * q[j] * (etmp + eps[j]) * table;
+              ecoul = qtmp * q[j] * 0.5 * (etmp + eps[j]) * table;
             }
-            ecoul *= 0.5;
             if (factor_coul < 1.0) ecoul -= (1.0 - factor_coul) * prefactor;
           } else
             ecoul = 0.0;
diff --git a/src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.cpp b/src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.cpp
index 0c66f52a4f..d5cedd7713 100644
--- a/src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.cpp
+++ b/src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.cpp
@@ -47,6 +47,7 @@ PairLJCutCoulMSMDielectric::PairLJCutCoulMSMDielectric(LAMMPS *_lmp) : PairLJCut
   nmax = 0;
   ftmp = nullptr;
   efield = nullptr;
+  no_virial_fdotr_compute = 1;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -63,7 +64,7 @@ void PairLJCutCoulMSMDielectric::compute(int eflag, int vflag)
 {
   int i, ii, j, jj, inum, jnum, itype, jtype, itable;
   double qtmp, etmp, xtmp, ytmp, ztmp, delx, dely, delz, evdwl, ecoul, fpair;
-  double fpair_i, fpair_j;
+  double fpair_i;
   double fraction, table;
   double r, r2inv, r6inv, forcecoul, forcelj, factor_coul, factor_lj;
   double egamma, fgamma, prefactor, prefactorE, efield_i;
@@ -106,10 +107,8 @@ void PairLJCutCoulMSMDielectric::compute(int eflag, int vflag)
   double *curvature = atom->curvature;
   double *area = atom->area;
   int *type = atom->type;
-  int nlocal = atom->nlocal;
   double *special_coul = force->special_coul;
   double *special_lj = force->special_lj;
-  int newton_pair = force->newton_pair;
   double qqrd2e = force->qqrd2e;
 
   inum = list->inum;
@@ -208,12 +207,6 @@ void PairLJCutCoulMSMDielectric::compute(int eflag, int vflag)
           efield[i][1] += dely * efield_i;
           efield[i][2] += delz * efield_i;
 
-          if (newton_pair && j >= nlocal) {
-            fpair_j = (forcecoul * eps[j] + factor_lj * forcelj) * r2inv;
-            f[j][0] -= delx * fpair_j;
-            f[j][1] -= dely * fpair_j;
-            f[j][2] -= delz * fpair_j;
-          }
         } else {
 
           // separate LJ and Coulombic forces
@@ -223,11 +216,6 @@ void PairLJCutCoulMSMDielectric::compute(int eflag, int vflag)
           f[i][0] += delx * fpair;
           f[i][1] += dely * fpair;
           f[i][2] += delz * fpair;
-          if (newton_pair) {
-            f[j][0] -= delx * fpair;
-            f[j][1] -= dely * fpair;
-            f[j][2] -= delz * fpair;
-          }
 
           fpair_i = (forcecoul * etmp) * r2inv;
           ftmp[i][0] += delx * fpair_i;
@@ -238,22 +226,15 @@ void PairLJCutCoulMSMDielectric::compute(int eflag, int vflag)
           efield[i][0] += delx * efield_i;
           efield[i][1] += dely * efield_i;
           efield[i][2] += delz * efield_i;
-
-          if (newton_pair && j >= nlocal) {
-            fpair_j = (forcecoul * eps[j]) * r2inv;
-            ftmp[j][0] -= delx * fpair_j;
-            ftmp[j][1] -= dely * fpair_j;
-            ftmp[j][2] -= delz * fpair_j;
-          }
         }
 
         if (eflag) {
           if (rsq < cut_coulsq) {
             if (!ncoultablebits || rsq <= tabinnersq)
-              ecoul = prefactor * (etmp + eps[j]) * egamma;
+              ecoul = prefactor * 0.5 * (etmp + eps[j]) * egamma;
             else {
               table = etable[itable] + fraction * detable[itable];
-              ecoul = qtmp * q[j] * (etmp + eps[j]) * table;
+              ecoul = qtmp * q[j] * 0.5 * (etmp + eps[j]) * table;
             }
             if (factor_coul < 1.0) ecoul -= (1.0 - factor_coul) * prefactor;
           } else
diff --git a/src/DIELECTRIC/pair_lj_long_coul_long_dielectric.cpp b/src/DIELECTRIC/pair_lj_long_coul_long_dielectric.cpp
index f99f6438ea..189bc78f20 100644
--- a/src/DIELECTRIC/pair_lj_long_coul_long_dielectric.cpp
+++ b/src/DIELECTRIC/pair_lj_long_coul_long_dielectric.cpp
@@ -45,6 +45,7 @@ PairLJLongCoulLongDielectric::PairLJLongCoulLongDielectric(LAMMPS *_lmp) : PairL
   efield = nullptr;
   epot = nullptr;
   nmax = 0;
+  no_virial_fdotr_compute = 1;
 }
 
 /* ----------------------------------------------------------------------
@@ -97,21 +98,19 @@ void PairLJLongCoulLongDielectric::compute(int eflag, int vflag)
   double *curvature = avec->curvature;
   double *area = avec->area;
   int *type = atom->type;
-  int nlocal = atom->nlocal;
   double *special_coul = force->special_coul;
   double *special_lj = force->special_lj;
-  int newton_pair = force->newton_pair;
   double qqrd2e = force->qqrd2e;
 
   int i, j, itype, jtype, itable;
   double qtmp, etmp, xtmp, ytmp, ztmp, delx, dely, delz;
   int order1 = ewald_order & (1 << 1), order6 = ewald_order & (1 << 6);
   int *ineigh, *ineighn, *jneigh, *jneighn, ni;
-  double fpair_i, fpair_j;
+  double fpair_i;
   double fraction, table;
   double *cut_ljsqi, *lj1i, *lj2i, *lj3i, *lj4i, *offseti;
   double grij, expm2, prefactor, t, erfc, prefactorE, efield_i, epot_i;
-  double r, rsq, r2inv, force_coul, force_lj, factor_coul, factor_lj;
+  double r, rsq, r2inv, force_coul, force_lj, factor_coul;
   double g2 = g_ewald_6 * g_ewald_6, g6 = g2 * g2 * g2, g8 = g6 * g2;
   double xi[3];
 
@@ -150,7 +149,6 @@ void PairLJLongCoulLongDielectric::compute(int eflag, int vflag)
     for (; jneigh < jneighn; ++jneigh) {    // loop over neighbors
       j = *jneigh;
       ni = sbmask(j);
-      factor_lj = special_lj[sbmask(j)];
       factor_coul = special_coul[sbmask(j)];
       j &= NEIGHMASK;
 
@@ -268,23 +266,14 @@ void PairLJLongCoulLongDielectric::compute(int eflag, int vflag)
 
       epot[i] += epot_i;
 
-      if (newton_pair && j >= nlocal) {
-
-        fpair_j = (force_coul * eps[j] + factor_lj * force_lj) * r2inv;
-        f[j][0] -= delx * fpair_j;
-        f[j][1] -= dely * fpair_j;
-        f[j][2] -= delz * fpair_j;
-      }
-
       if (eflag) {
         if (rsq < cut_coulsq) {
           if (!ncoultablebits || rsq <= tabinnersq)
-            ecoul = prefactor * (etmp + eps[j]) * erfc;
+            ecoul = prefactor * 0.5 * (etmp + eps[j]) * erfc;
           else {
             table = etable[itable] + fraction * detable[itable];
-            ecoul = qtmp * q[j] * (etmp + eps[j]) * table;
+            ecoul = qtmp * q[j] * 0.5 * (etmp + eps[j]) * table;
           }
-          ecoul *= 0.5;
           if (factor_coul < 1.0) ecoul -= (1.0 - factor_coul) * prefactor;
         } else
           ecoul = 0.0;
diff --git a/src/OPENMP/pair_lj_cut_coul_cut_dielectric_omp.cpp b/src/OPENMP/pair_lj_cut_coul_cut_dielectric_omp.cpp
index a2bc25f4af..b979ade28f 100644
--- a/src/OPENMP/pair_lj_cut_coul_cut_dielectric_omp.cpp
+++ b/src/OPENMP/pair_lj_cut_coul_cut_dielectric_omp.cpp
@@ -23,6 +23,7 @@
 #include "math_const.h"
 #include "memory.h"
 #include "neigh_list.h"
+#include "suffix.h"
 
 #include <cmath>
 
@@ -37,6 +38,7 @@ static constexpr double EPSILON = 1.0e-6;
 PairLJCutCoulCutDielectricOMP::PairLJCutCoulCutDielectricOMP(LAMMPS *_lmp) :
     PairLJCutCoulCutDielectric(_lmp), ThrOMP(_lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -99,7 +101,7 @@ void PairLJCutCoulCutDielectricOMP::eval(int iifrom, int iito, ThrData *const th
 {
   int i, j, ii, jj, jnum, itype, jtype;
   double qtmp, etmp, xtmp, ytmp, ztmp, delx, dely, delz, evdwl, ecoul;
-  double fpair_i, fpair_j;
+  double fpair_i;
   double rsq, r2inv, r6inv, forcecoul, forcelj, factor_coul, factor_lj;
   double efield_i, epot_i;
   int *ilist, *jlist, *numneigh, **firstneigh;
@@ -130,10 +132,10 @@ void PairLJCutCoulCutDielectricOMP::eval(int iifrom, int iito, ThrData *const th
 
     i = ilist[ii];
     qtmp = q[i];
+    etmp = eps[i];
     xtmp = x[i].x;
     ytmp = x[i].y;
     ztmp = x[i].z;
-    etmp = eps[i];
     itype = type[i];
     jlist = firstneigh[i];
     jnum = numneigh[i];
@@ -141,6 +143,7 @@ void PairLJCutCoulCutDielectricOMP::eval(int iifrom, int iito, ThrData *const th
     extmp = eytmp = eztmp = 0.0;
 
     // self term Eq. (55) for I_{ii} and Eq. (52) and in Barros et al
+
     double curvature_threshold = sqrt(area[i]);
     if (curvature[i] < curvature_threshold) {
       double sf = curvature[i] / (4.0 * MY_PIS * curvature_threshold) * area[i] * q[i];
@@ -151,7 +154,7 @@ void PairLJCutCoulCutDielectricOMP::eval(int iifrom, int iito, ThrData *const th
       efield[i][0] = efield[i][1] = efield[i][2] = 0;
     }
 
-    epot[i] = 0;
+    epot[i] = 0.0;
 
     for (jj = 0; jj < jnum; jj++) {
       j = jlist[jj];
@@ -167,9 +170,10 @@ void PairLJCutCoulCutDielectricOMP::eval(int iifrom, int iito, ThrData *const th
 
       if (rsq < cutsq[itype][jtype]) {
         r2inv = 1.0 / rsq;
+        const double rinv = sqrt(r2inv);
 
         if (rsq < cut_coulsq[itype][jtype] && rsq > EPSILON) {
-          efield_i = qqrd2e * q[j] * sqrt(r2inv);
+          efield_i = qqrd2e * q[j] * rinv;
           forcecoul = qtmp * efield_i;
           epot_i = efield_i;
         } else
@@ -182,7 +186,6 @@ void PairLJCutCoulCutDielectricOMP::eval(int iifrom, int iito, ThrData *const th
           forcelj = 0.0;
 
         fpair_i = (factor_coul * etmp * forcecoul + factor_lj * forcelj) * r2inv;
-
         fxtmp += delx * fpair_i;
         fytmp += dely * fpair_i;
         fztmp += delz * fpair_i;
@@ -193,29 +196,18 @@ void PairLJCutCoulCutDielectricOMP::eval(int iifrom, int iito, ThrData *const th
         eztmp += delz * efield_i;
         epot[i] += epot_i;
 
-        if (NEWTON_PAIR || j >= nlocal) {
-          fpair_j = (factor_coul * eps[j] * forcecoul + factor_lj * forcelj) * r2inv;
-          f[j].x -= delx * fpair_j;
-          f[j].y -= dely * fpair_j;
-          f[j].z -= delz * fpair_j;
-        }
-
         if (EFLAG) {
           if (rsq < cut_coulsq[itype][jtype]) {
-            ecoul = factor_coul * qqrd2e * qtmp * q[j] * (etmp + eps[j]) * sqrt(r2inv);
+            ecoul = factor_coul * qqrd2e * qtmp * q[j] * 0.5 * (etmp + eps[j]) * rinv;
           } else
             ecoul = 0.0;
-          ecoul *= 0.5;
           if (rsq < cut_ljsq[itype][jtype]) {
             evdwl = r6inv * (lj3[itype][jtype] * r6inv - lj4[itype][jtype]) - offset[itype][jtype];
             evdwl *= factor_lj;
           } else
             evdwl = 0.0;
         }
-
-        if (EVFLAG)
-          ev_tally_thr(this, i, j, nlocal, NEWTON_PAIR, evdwl, ecoul, fpair_i, delx, dely, delz,
-                       thr);
+        if (EVFLAG) ev_tally_full_thr(this, i, evdwl, ecoul, fpair_i, delx, dely, delz, thr);
       }
     }
     f[i].x += fxtmp;
diff --git a/src/OPENMP/pair_lj_cut_coul_debye_dielectric_omp.cpp b/src/OPENMP/pair_lj_cut_coul_debye_dielectric_omp.cpp
index 032a2b4c3c..ddcf364c60 100644
--- a/src/OPENMP/pair_lj_cut_coul_debye_dielectric_omp.cpp
+++ b/src/OPENMP/pair_lj_cut_coul_debye_dielectric_omp.cpp
@@ -23,6 +23,7 @@
 #include "math_const.h"
 #include "memory.h"
 #include "neigh_list.h"
+#include "suffix.h"
 
 #include <cmath>
 
@@ -37,6 +38,7 @@ static constexpr double EPSILON = 1.0e-6;
 PairLJCutCoulDebyeDielectricOMP::PairLJCutCoulDebyeDielectricOMP(LAMMPS *_lmp) :
     PairLJCutCoulDebyeDielectric(_lmp), ThrOMP(_lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -99,7 +101,7 @@ void PairLJCutCoulDebyeDielectricOMP::eval(int iifrom, int iito, ThrData *const
 {
   int i, j, ii, jj, jnum, itype, jtype;
   double qtmp, etmp, xtmp, ytmp, ztmp, delx, dely, delz, evdwl, ecoul;
-  double fpair_i, fpair_j;
+  double fpair_i;
   double rsq, r2inv, r6inv, forcecoul, forcelj, factor_coul, factor_lj, efield_i, epot_i;
   double r, rinv, screening;
   int *ilist, *jlist, *numneigh, **firstneigh;
@@ -185,7 +187,6 @@ void PairLJCutCoulDebyeDielectricOMP::eval(int iifrom, int iito, ThrData *const
           forcelj = 0.0;
 
         fpair_i = (factor_coul * etmp * forcecoul + factor_lj * forcelj) * r2inv;
-
         fxtmp += delx * fpair_i;
         fytmp += dely * fpair_i;
         fztmp += delz * fpair_i;
@@ -196,19 +197,11 @@ void PairLJCutCoulDebyeDielectricOMP::eval(int iifrom, int iito, ThrData *const
         eztmp += delz * efield_i;
         epot[i] += epot_i;
 
-        if (NEWTON_PAIR || j >= nlocal) {
-          fpair_j = (factor_coul * eps[j] * forcecoul + factor_lj * forcelj) * r2inv;
-          f[j].x -= delx * fpair_j;
-          f[j].y -= dely * fpair_j;
-          f[j].z -= delz * fpair_j;
-        }
-
         if (EFLAG) {
           if (rsq < cut_coulsq[itype][jtype]) {
-            ecoul = factor_coul * qqrd2e * qtmp * q[j] * (etmp + eps[j]) * rinv * screening;
+            ecoul = factor_coul * qqrd2e * qtmp * q[j] * 0.5 * (etmp + eps[j]) * rinv * screening;
           } else
             ecoul = 0.0;
-          ecoul *= 0.5;
           if (rsq < cut_ljsq[itype][jtype]) {
             evdwl = r6inv * (lj3[itype][jtype] * r6inv - lj4[itype][jtype]) - offset[itype][jtype];
             evdwl *= factor_lj;
@@ -216,9 +209,7 @@ void PairLJCutCoulDebyeDielectricOMP::eval(int iifrom, int iito, ThrData *const
             evdwl = 0.0;
         }
 
-        if (EVFLAG)
-          ev_tally_thr(this, i, j, nlocal, NEWTON_PAIR, evdwl, ecoul, fpair_i, delx, dely, delz,
-                       thr);
+        if (EVFLAG) ev_tally_full_thr(this, i, evdwl, ecoul, fpair_i, delx, dely, delz, thr);
       }
     }
     f[i].x += fxtmp;
diff --git a/src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.cpp b/src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.cpp
index 8e3880810c..b8a2695eae 100644
--- a/src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.cpp
+++ b/src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.cpp
@@ -24,6 +24,7 @@
 #include "math_const.h"
 #include "memory.h"
 #include "neigh_list.h"
+#include "suffix.h"
 
 #include <cmath>
 
@@ -32,11 +33,14 @@ using namespace LAMMPS_NS;
 using namespace EwaldConst;
 using MathConst::MY_PIS;
 
+static constexpr double EPSILON = 1.0e-6;
+
 /* ---------------------------------------------------------------------- */
 
 PairLJCutCoulLongDielectricOMP::PairLJCutCoulLongDielectricOMP(LAMMPS *_lmp) :
     PairLJCutCoulLongDielectric(_lmp), ThrOMP(_lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -98,7 +102,7 @@ template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
 void PairLJCutCoulLongDielectricOMP::eval(int iifrom, int iito, ThrData *const thr)
 {
   int i, j, ii, jj, jnum, itype, jtype, itable;
-  double qtmp, etmp, xtmp, ytmp, ztmp, delx, dely, delz, evdwl, ecoul, fpair;
+  double qtmp, etmp, xtmp, ytmp, ztmp, delx, dely, delz, evdwl, ecoul, fpair_i;
   double fraction, table;
   double r, rsq, r2inv, r6inv, forcecoul, forcelj, factor_coul, factor_lj;
   double grij, expm2, prefactor, t, erfc, prefactorE, efield_i, epot_i;
@@ -114,7 +118,6 @@ void PairLJCutCoulLongDielectricOMP::eval(int iifrom, int iito, ThrData *const t
   const double *_noalias const curvature = atom->curvature;
   const double *_noalias const area = atom->area;
   const int *_noalias const type = atom->type;
-  const int nlocal = atom->nlocal;
   const double *_noalias const special_coul = force->special_coul;
   const double *_noalias const special_lj = force->special_lj;
   const double qqrd2e = force->qqrd2e;
@@ -152,6 +155,8 @@ void PairLJCutCoulLongDielectricOMP::eval(int iifrom, int iito, ThrData *const t
       efield[i][0] = efield[i][1] = efield[i][2] = 0;
     }
 
+    epot[i] = 0.0;
+
     for (jj = 0; jj < jnum; jj++) {
       j = jlist[jj];
       factor_lj = special_lj[sbmask(j)];
@@ -166,10 +171,11 @@ void PairLJCutCoulLongDielectricOMP::eval(int iifrom, int iito, ThrData *const t
 
       if (rsq < cutsq[itype][jtype]) {
         r2inv = 1.0 / rsq;
+        r = sqrt(rsq);
 
-        if (rsq < cut_coulsq) {
+        if (rsq < cut_coulsq && rsq > EPSILON) {
           if (!ncoultablebits || rsq <= tabinnersq) {
-            r = sqrt(rsq);
+
             grij = g_ewald * r;
             expm2 = exp(-grij * grij);
             t = 1.0 / (1.0 + EWALD_P * grij);
@@ -182,7 +188,6 @@ void PairLJCutCoulLongDielectricOMP::eval(int iifrom, int iito, ThrData *const t
             efield_i = prefactorE * (erfc + EWALD_F * grij * expm2);
             if (factor_coul < 1.0) efield_i -= (1.0 - factor_coul) * prefactorE;
             epot_i = efield_i;
-
           } else {
             union_int_float_t rsq_lookup;
             rsq_lookup.f = rsq;
@@ -191,7 +196,7 @@ void PairLJCutCoulLongDielectricOMP::eval(int iifrom, int iito, ThrData *const t
             fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable];
             table = ftable[itable] + fraction * dftable[itable];
             forcecoul = qtmp * q[j] * table;
-            efield_i = q[j] * table / qqrd2e;
+            efield_i = q[j] * table;
             if (factor_coul < 1.0) {
               table = ctable[itable] + fraction * dctable[itable];
               prefactor = qtmp * q[j] * table;
@@ -208,35 +213,28 @@ void PairLJCutCoulLongDielectricOMP::eval(int iifrom, int iito, ThrData *const t
         if (rsq < cut_ljsq[itype][jtype]) {
           r6inv = r2inv * r2inv * r2inv;
           forcelj = r6inv * (lj1[itype][jtype] * r6inv - lj2[itype][jtype]);
-          forcelj *= factor_lj;
         } else
           forcelj = 0.0;
 
-        fpair = (forcecoul + forcelj) * r2inv;
-
-        fxtmp += delx * fpair;
-        fytmp += dely * fpair;
-        fztmp += delz * fpair;
+        fpair_i = (forcecoul * etmp + factor_lj * forcelj) * r2inv;
+        fxtmp += delx * fpair_i;
+        fytmp += dely * fpair_i;
+        fztmp += delz * fpair_i;
 
         efield_i *= (etmp * r2inv);
         extmp += delx * efield_i;
         eytmp += dely * efield_i;
         eztmp += delz * efield_i;
-        epot[i] += epot_i;
 
-        if (NEWTON_PAIR || j < nlocal) {
-          f[j].x -= delx * fpair;
-          f[j].y -= dely * fpair;
-          f[j].z -= delz * fpair;
-        }
+        epot[i] += epot_i;
 
         if (EFLAG) {
           if (rsq < cut_coulsq) {
             if (!ncoultablebits || rsq <= tabinnersq)
-              ecoul = prefactor * (etmp + eps[j]) * erfc;
+              ecoul = prefactor * 0.5 * (etmp + eps[j]) * erfc;
             else {
               table = etable[itable] + fraction * detable[itable];
-              ecoul = qtmp * q[j] * (etmp + eps[j]) * table;
+              ecoul = qtmp * q[j] * 0.5 * (etmp + eps[j]) * table;
             }
             if (factor_coul < 1.0) ecoul -= (1.0 - factor_coul) * prefactor;
           } else
@@ -249,8 +247,7 @@ void PairLJCutCoulLongDielectricOMP::eval(int iifrom, int iito, ThrData *const t
             evdwl = 0.0;
         }
 
-        if (EVFLAG)
-          ev_tally_thr(this, i, j, nlocal, NEWTON_PAIR, evdwl, ecoul, fpair, delx, dely, delz, thr);
+        if (EVFLAG) ev_tally_full_thr(this, i, evdwl, ecoul, fpair_i, delx, dely, delz, thr);
       }
     }
     f[i].x += fxtmp;
diff --git a/src/OPENMP/thr_omp.cpp b/src/OPENMP/thr_omp.cpp
index 01f12ed17d..2e751bd732 100644
--- a/src/OPENMP/thr_omp.cpp
+++ b/src/OPENMP/thr_omp.cpp
@@ -588,6 +588,42 @@ void ThrOMP::ev_tally_thr(Pair * const pair, const int i, const int j, const int
   }
 }
 
+/* ----------------------------------------------------------------------
+   tally eng_vdwl and virial into per thread global and per-atom accumulators
+   for full neighbor list. Only tally atom i and also set newton to off.
+------------------------------------------------------------------------- */
+
+void ThrOMP::ev_tally_full_thr(Pair * const pair, const int i, const double evdwl,
+                               const double ecoul, const double fpair, const double delx,
+                               const double dely, const double delz, ThrData * const thr)
+{
+  if (pair->eflag_either)
+    e_tally_thr(pair, i, /*j*/ i+1, /*nlocal*/ i+1, /*newton_pair*/ 0, evdwl, ecoul, thr);
+
+  if (pair->vflag_either) {
+    double v[6];
+    v[0] = delx*delx*fpair;
+    v[1] = dely*dely*fpair;
+    v[2] = delz*delz*fpair;
+    v[3] = delx*dely*fpair;
+    v[4] = delx*delz*fpair;
+    v[5] = dely*delz*fpair;
+
+    v_tally_thr(pair, i, /*j*/ i+1, /*nlocal*/ i+1, /*newton_pair*/ 0, v, thr);
+  }
+
+  if (pair->num_tally_compute > 0) {
+    // ev_tally callbacks are not thread safe and thus have to be protected
+#if defined(_OPENMP)
+#pragma omp critical
+#endif
+    for (int k=0; k < pair->num_tally_compute; ++k) {
+      Compute *c = pair->list_tally_compute[k];
+      c->pair_tally_callback(i, i+1, i, 0, evdwl, ecoul, fpair, delx, dely, delz);
+    }
+  }
+}
+
 /* ----------------------------------------------------------------------
    tally eng_vdwl and virial into global and per-atom accumulators
    for virial, have delx,dely,delz and fx,fy,fz
diff --git a/src/OPENMP/thr_omp.h b/src/OPENMP/thr_omp.h
index 78d93bd55f..b1ecf93a88 100644
--- a/src/OPENMP/thr_omp.h
+++ b/src/OPENMP/thr_omp.h
@@ -129,6 +129,8 @@ class ThrOMP {
   void ev_tally_thr(Pair *const, const int, const int, const int, const int, const double,
                     const double, const double, const double, const double, const double,
                     ThrData *const);
+  void ev_tally_full_thr(Pair *const, const int, const double, const double, const double,
+                         const double, const double, const double, ThrData *const);
   void ev_tally_xyz_thr(Pair *const, const int, const int, const int, const int, const double,
                         const double, const double, const double, const double, const double,
                         const double, const double, ThrData *const);
diff --git a/src/atom.cpp b/src/atom.cpp
index 8b3ab8c75d..b75080427a 100644
--- a/src/atom.cpp
+++ b/src/atom.cpp
@@ -748,6 +748,21 @@ void Atom::setup()
   if (sortfreq > 0) setup_sort_bins();
 }
 
+/* ---------------------------------------------------------------------- */
+
+std::string Atom::get_style()
+{
+  std::string retval = atom_style;
+  if (retval == "hybrid") {
+    auto avec_hybrid = dynamic_cast<AtomVecHybrid *>(avec);
+    for (int i = 0; i < avec_hybrid->nstyles; i++) {
+      retval += ' ';
+      retval += avec_hybrid->keywords[i];
+    }
+  }
+  return retval;
+}
+
 /* ----------------------------------------------------------------------
    return ptr to AtomVec class if matches style or to matching hybrid sub-class
    return nullptr if no match
diff --git a/src/atom.h b/src/atom.h
index 499e5f0d0f..6512f7eddc 100644
--- a/src/atom.h
+++ b/src/atom.h
@@ -301,6 +301,7 @@ class Atom : protected Pointers {
   void init();
   void setup();
 
+  std::string get_style();
   AtomVec *style_match(const char *);
   void modify_params(int, char **);
   void tag_check();
diff --git a/src/pair_hybrid.h b/src/pair_hybrid.h
index 84056f1e79..8667b04211 100644
--- a/src/pair_hybrid.h
+++ b/src/pair_hybrid.h
@@ -25,6 +25,7 @@ PairStyle(hybrid,PairHybrid);
 namespace LAMMPS_NS {
 
 class PairHybrid : public Pair {
+  friend class AtomVecDielectric;
   friend class ComputeSpin;
   friend class FixGPU;
   friend class FixIntel;

From 72b08e4b8746ae5f200e0ee20e8a42ac5e3af587 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 25 Sep 2022 06:30:18 -0400
Subject: [PATCH 174/488] backport dump fixes from develop

---
 src/dump.cpp        | 22 +++++++++++-----------
 src/dump_atom.cpp   |  4 +++-
 src/dump_custom.cpp |  3 ++-
 src/output.cpp      |  8 +++-----
 4 files changed, 19 insertions(+), 18 deletions(-)

diff --git a/src/dump.cpp b/src/dump.cpp
index e503af94e3..846835db94 100644
--- a/src/dump.cpp
+++ b/src/dump.cpp
@@ -372,12 +372,12 @@ void Dump::write()
   // use nmax to insure filewriter proc can receive info from others
   // limit nmax*size_one to int since used as arg in MPI calls
 
-  if (nmax > maxbuf) {
+  if (nmax*size_one > maxbuf) {
     if ((bigint) nmax * size_one > MAXSMALLINT)
       error->all(FLERR,"Too much per-proc info for dump");
-    maxbuf = nmax;
+    maxbuf = nmax * size_one;
     memory->destroy(buf);
-    memory->create(buf,maxbuf*size_one,"dump:buf");
+    memory->create(buf,maxbuf,"dump:buf");
   }
 
   // insure ids buffer is sized for sorting
@@ -466,7 +466,7 @@ void Dump::write()
     if (filewriter) {
       for (int iproc = 0; iproc < nclusterprocs; iproc++) {
         if (iproc) {
-          MPI_Irecv(buf,maxbuf*size_one,MPI_DOUBLE,me+iproc,0,world,&request);
+          MPI_Irecv(buf,maxbuf,MPI_DOUBLE,me+iproc,0,world,&request);
           MPI_Send(&tmp,0,MPI_INT,me+iproc,0,world);
           MPI_Wait(&request,&status);
           MPI_Get_count(&status,MPI_DOUBLE,&nlines);
@@ -746,10 +746,10 @@ void Dump::sort()
   int nmax;
   MPI_Allreduce(&nme,&nmax,1,MPI_INT,MPI_MAX,world);
 
-  if (nmax > maxbuf) {
-    maxbuf = nmax;
+  if (nmax*size_one > maxbuf) {
+    maxbuf = nmax * size_one;
     memory->destroy(buf);
-    memory->create(buf,maxbuf*size_one,"dump:buf");
+    memory->create(buf,maxbuf,"dump:buf");
   }
 
   // copy data from bufsort to buf using index
@@ -930,12 +930,12 @@ void Dump::balance()
 
   int nmax;
   MPI_Allreduce(&nme_balance,&nmax,1,MPI_INT,MPI_MAX,world);
-  if (nmax > maxbuf) maxbuf = nmax;
+  if (nmax*size_one > maxbuf) maxbuf = nmax*size_one;
 
   // allocate a second buffer for balanced data
 
-  double* buf_balance;
-  memory->create(buf_balance,maxbuf*size_one,"dump:buf_balance");
+  double *buf_balance;
+  memory->create(buf_balance,maxbuf,"dump:buf_balance");
 
   // compute from which procs I am receiving atoms
   // post recvs first
@@ -1325,7 +1325,7 @@ void Dump::pbc_allocate()
 
 double Dump::memory_usage()
 {
-  double bytes = memory->usage(buf,size_one*maxbuf);
+  double bytes = memory->usage(buf,maxbuf);
   bytes += memory->usage(sbuf,maxsbuf);
   if (sort_flag) {
     if (sortcol == 0) bytes += memory->usage(ids,maxids);
diff --git a/src/dump_atom.cpp b/src/dump_atom.cpp
index f52ba94f33..8daf2d1d0a 100644
--- a/src/dump_atom.cpp
+++ b/src/dump_atom.cpp
@@ -80,7 +80,7 @@ void DumpAtom::init_style()
 
   int icol = 0;
   columns.clear();
-  for (auto item : utils::split_words(default_columns)) {
+  for (const auto &item : utils::split_words(default_columns)) {
     if (columns.size()) columns += " ";
     if (keyword_user[icol].size()) columns += keyword_user[icol];
     else columns += item;
@@ -131,10 +131,12 @@ int DumpAtom::modify_param(int narg, char **arg)
   if (strcmp(arg[0],"scale") == 0) {
     if (narg < 2) error->all(FLERR,"Illegal dump_modify command");
     scale_flag = utils::logical(FLERR,arg[1],false,lmp);
+    for (auto &item : keyword_user) item.clear();
     return 2;
   } else if (strcmp(arg[0],"image") == 0) {
     if (narg < 2) error->all(FLERR,"Illegal dump_modify command");
     image_flag = utils::logical(FLERR,arg[1],false,lmp);
+    for (auto &item : keyword_user) item.clear();
     return 2;
   }
   return 0;
diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp
index 87bd04b2a9..f7d882f49b 100644
--- a/src/dump_custom.cpp
+++ b/src/dump_custom.cpp
@@ -241,7 +241,7 @@ void DumpCustom::init_style()
   delete[] columns;
   std::string combined;
   int icol = 0;
-  for (auto item : utils::split_words(columns_default)) {
+  for (const auto &item : utils::split_words(columns_default)) {
     if (combined.size()) combined += " ";
     if (keyword_user[icol].size()) combined += keyword_user[icol];
     else combined += item;
@@ -266,6 +266,7 @@ void DumpCustom::init_style()
 
   int i=0;
   for (const auto &word : words) {
+    if (i >= nfield) break;
     delete[] vformat[i];
 
     if (format_column_user[i])
diff --git a/src/output.cpp b/src/output.cpp
index 7d8188a4c3..2c4f20f48e 100644
--- a/src/output.cpp
+++ b/src/output.cpp
@@ -237,12 +237,10 @@ void Output::setup(int memflag)
         last_dump[idump] = ntimestep;
       }
 
-      // calculate timestep and/or time for next dump
-      // set next_dump and next_time_dump, 0 arg for setup()
-      // only do this if dump written or dump has not been written yet
+      // calculate timestep or time for next dump
+      // set next_dump and next_time_dump
 
-      if (writeflag || last_dump[idump] < 0)
-        calculate_next_dump(SETUP,idump,ntimestep);
+      calculate_next_dump(SETUP,idump,ntimestep);
 
       // if dump not written now, use addstep_compute_all()
       // since don't know what computes the dump will invoke

From b4ef4c1ff2d594de5f29c5c02e133980052f082c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 25 Sep 2022 06:30:28 -0400
Subject: [PATCH 175/488] correct indentation

---
 src/output.cpp | 709 +++++++++++++++++++++++++------------------------
 1 file changed, 355 insertions(+), 354 deletions(-)

diff --git a/src/output.cpp b/src/output.cpp
index 2c4f20f48e..8f09482be7 100644
--- a/src/output.cpp
+++ b/src/output.cpp
@@ -259,322 +259,324 @@ void Output::setup(int memflag)
 
   } else next_dump_any = update->laststep + 1;
 
-   // do not write restart files at start of run
-   // set next_restart values to multiple of every or variable value
-   // wrap variable eval with clear/add
-   // if no restarts, set next_restart to last+1 so will not influence next
+  // do not write restart files at start of run
+  // set next_restart values to multiple of every or variable value
+  // wrap variable eval with clear/add
+  // if no restarts, set next_restart to last+1 so will not influence next
 
-   if (restart_flag && update->restrict_output == 0) {
-     if (restart_flag_single) {
-       if (restart_every_single)
-         next_restart_single =
-           (ntimestep/restart_every_single)*restart_every_single +
-           restart_every_single;
-       else {
-         auto  nextrestart = static_cast<bigint>
-           (input->variable->compute_equal(ivar_restart_single));
-         if (nextrestart <= ntimestep)
-           error->all(FLERR,"Restart variable returned a bad timestep");
-         next_restart_single = nextrestart;
-       }
-     } else next_restart_single = update->laststep + 1;
-     if (restart_flag_double) {
-       if (restart_every_double)
-         next_restart_double =
-           (ntimestep/restart_every_double)*restart_every_double +
-           restart_every_double;
-       else {
-         auto  nextrestart = static_cast<bigint>
-           (input->variable->compute_equal(ivar_restart_double));
-         if (nextrestart <= ntimestep)
-           error->all(FLERR,"Restart variable returned a bad timestep");
-         next_restart_double = nextrestart;
-       }
-     } else next_restart_double = update->laststep + 1;
-     next_restart = MIN(next_restart_single,next_restart_double);
-   } else next_restart = update->laststep + 1;
+  if (restart_flag && update->restrict_output == 0) {
+    if (restart_flag_single) {
+      if (restart_every_single) {
+        next_restart_single =
+          (ntimestep/restart_every_single)*restart_every_single +
+          restart_every_single;
+      } else {
+        auto  nextrestart = static_cast<bigint>
+          (input->variable->compute_equal(ivar_restart_single));
+        if (nextrestart <= ntimestep)
+          error->all(FLERR,"Restart variable returned a bad timestep");
+        next_restart_single = nextrestart;
+      }
+    } else next_restart_single = update->laststep + 1;
+    if (restart_flag_double) {
+      if (restart_every_double)
+        next_restart_double =
+          (ntimestep/restart_every_double)*restart_every_double +
+          restart_every_double;
+      else {
+        auto  nextrestart = static_cast<bigint>
+          (input->variable->compute_equal(ivar_restart_double));
+        if (nextrestart <= ntimestep)
+          error->all(FLERR,"Restart variable returned a bad timestep");
+        next_restart_double = nextrestart;
+      }
+    } else next_restart_double = update->laststep + 1;
+    next_restart = MIN(next_restart_single,next_restart_double);
+  } else next_restart = update->laststep + 1;
 
-   // print memory usage unless being called between multiple runs
+  // print memory usage unless being called between multiple runs
 
-   if (memflag) memory_usage();
+  if (memflag) memory_usage();
 
    // set next_thermo to multiple of every or variable eval if var defined
    // insure thermo output on last step of run
    // thermo may invoke computes so wrap with clear/add
 
-   modify->clearstep_compute();
+  modify->clearstep_compute();
 
-   thermo->header();
-   thermo->compute(0);
-   last_thermo = ntimestep;
+  thermo->header();
+  thermo->compute(0);
+  last_thermo = ntimestep;
 
-   if (var_thermo) {
-     next_thermo = static_cast<bigint>
-       (input->variable->compute_equal(ivar_thermo));
-     if (next_thermo <= ntimestep)
-       error->all(FLERR,"Thermo every variable returned a bad timestep");
-   } else if (thermo_every) {
-     next_thermo = (ntimestep/thermo_every)*thermo_every + thermo_every;
-     next_thermo = MIN(next_thermo,update->laststep);
-   } else next_thermo = update->laststep;
+  if (var_thermo) {
+    next_thermo = static_cast<bigint>
+      (input->variable->compute_equal(ivar_thermo));
+    if (next_thermo <= ntimestep)
+      error->all(FLERR,"Thermo every variable returned a bad timestep");
+  } else if (thermo_every) {
+    next_thermo = (ntimestep/thermo_every)*thermo_every + thermo_every;
+    next_thermo = MIN(next_thermo,update->laststep);
+  } else next_thermo = update->laststep;
 
-   modify->addstep_compute(next_thermo);
+  modify->addstep_compute(next_thermo);
 
-   // next = next timestep any output will be done
+  // next = next timestep any output will be done
 
-   next = MIN(next_dump_any,next_restart);
-   next = MIN(next,next_thermo);
- }
+  next = MIN(next_dump_any,next_restart);
+  next = MIN(next,next_thermo);
+}
 
- /* ----------------------------------------------------------------------
-    perform all output for this timestep
-    only perform output if next matches current step and last output doesn't
-    do dump/restart before thermo so thermo CPU time will include them
- ------------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+   perform all output for this timestep
+   only perform output if next matches current step and last output doesn't
+   do dump/restart before thermo so thermo CPU time will include them
+------------------------------------------------------------------------- */
 
- void Output::write(bigint ntimestep)
- {
-   // perform dump if its next_dump = current ntimestep
-   //   but not if it was already written on this step
-   // set next_dump and also next_time_dump for mode_dump = 1
-   // set next_dump_any to smallest next_dump
-   // wrap step dumps that invoke computes or do variable eval with clear/add
-   // NOTE:
-   //   not wrapping time dumps means that Integrate::ev_set()
-   //     needs to trigger all per-atom eng/virial computes
-   //     on a timestep where any time dump will be output
-   //   could wrap time dumps as well, if timestep size did not vary
-   //   if wrap when timestep size varies frequently,
-   //     then can do many unneeded addstep() --> inefficient
-   //   hard to know if timestep varies, since run every could change it
-   //   can't remove an uneeded addstep from a compute, b/c don't know
-   //     what other command may have added it
+void Output::write(bigint ntimestep)
+{
+  // perform dump if its next_dump = current ntimestep
+  //   but not if it was already written on this step
+  // set next_dump and also next_time_dump for mode_dump = 1
+  // set next_dump_any to smallest next_dump
+  // wrap step dumps that invoke computes or do variable eval with clear/add
+  // NOTE:
+  //   not wrapping time dumps means that Integrate::ev_set()
+  //     needs to trigger all per-atom eng/virial computes
+  //     on a timestep where any time dump will be output
+  //   could wrap time dumps as well, if timestep size did not vary
+  //   if wrap when timestep size varies frequently,
+  //     then can do many unneeded addstep() --> inefficient
+  //   hard to know if timestep varies, since run every could change it
+  //   can't remove an uneeded addstep from a compute, b/c don't know
+  //     what other command may have added it
 
-   if (next_dump_any == ntimestep) {
-     next_dump_any = next_time_dump_any = MAXBIGINT;
+  if (next_dump_any == ntimestep) {
+    next_dump_any = next_time_dump_any = MAXBIGINT;
 
-     for (int idump = 0; idump < ndump; idump++) {
+    for (int idump = 0; idump < ndump; idump++) {
 
-       if (next_dump[idump] == ntimestep) {
-         if (last_dump[idump] == ntimestep) continue;
+      if (next_dump[idump] == ntimestep) {
+        if (last_dump[idump] == ntimestep) continue;
 
-         if (mode_dump[idump] == 0 &&
-             (dump[idump]->clearstep || var_dump[idump]))
-           modify->clearstep_compute();
+        if (mode_dump[idump] == 0 &&
+            (dump[idump]->clearstep || var_dump[idump]))
+          modify->clearstep_compute();
 
-         // perform dump
-         // reset next_dump and next_time_dump, 1 arg for write()
+        // perform dump
+        // set next_dump and next_time_dump
 
-         dump[idump]->write();
-         last_dump[idump] = ntimestep;
-         calculate_next_dump(WRITE,idump,ntimestep);
+        dump[idump]->write();
+        last_dump[idump] = ntimestep;
+        calculate_next_dump(WRITE,idump,ntimestep);
 
-         if (mode_dump[idump] == 0 &&
-             (dump[idump]->clearstep || var_dump[idump]))
-           modify->addstep_compute(next_dump[idump]);
-       }
+        if (mode_dump[idump] == 0 &&
+            (dump[idump]->clearstep || var_dump[idump]))
+          modify->addstep_compute(next_dump[idump]);
+      }
 
-       if (mode_dump[idump] && (dump[idump]->clearstep || var_dump[idump]))
-         next_time_dump_any = MIN(next_time_dump_any,next_dump[idump]);
-       next_dump_any = MIN(next_dump_any,next_dump[idump]);
-     }
-   }
+      if (mode_dump[idump] && (dump[idump]->clearstep || var_dump[idump]))
+        next_time_dump_any = MIN(next_time_dump_any,next_dump[idump]);
+      next_dump_any = MIN(next_dump_any,next_dump[idump]);
+    }
+  }
 
-   // next_restart does not force output on last step of run
-   // for toggle = 0, replace "*" with current timestep in restart filename
-   // next restart variable may invoke computes so wrap with clear/add
+  // next_restart does not force output on last step of run
+  // for toggle = 0, replace "*" with current timestep in restart filename
+  // next restart variable may invoke computes so wrap with clear/add
 
-   if (next_restart == ntimestep) {
-     if (next_restart_single == ntimestep) {
+  if (next_restart == ntimestep) {
+    if (next_restart_single == ntimestep) {
+      std::string file = restart1;
+      std::size_t found = file.find('*');
+      if (found != std::string::npos)
+        file.replace(found,1,fmt::format("{}",update->ntimestep));
 
-       std::string file = restart1;
-       std::size_t found = file.find('*');
-       if (found != std::string::npos)
-         file.replace(found,1,fmt::format("{}",update->ntimestep));
+      if (last_restart != ntimestep) restart->write(file);
 
-       if (last_restart != ntimestep) restart->write(file);
+      if (restart_every_single) next_restart_single += restart_every_single;
+      else {
+        modify->clearstep_compute();
+        auto  nextrestart = static_cast<bigint>
+          (input->variable->compute_equal(ivar_restart_single));
+        if (nextrestart <= ntimestep)
+          error->all(FLERR,"Restart variable returned a bad timestep");
+        next_restart_single = nextrestart;
+        modify->addstep_compute(next_restart_single);
+      }
+    }
 
-       if (restart_every_single) next_restart_single += restart_every_single;
-       else {
-         modify->clearstep_compute();
-         auto  nextrestart = static_cast<bigint>
-           (input->variable->compute_equal(ivar_restart_single));
-         if (nextrestart <= ntimestep)
-           error->all(FLERR,"Restart variable returned a bad timestep");
-         next_restart_single = nextrestart;
-         modify->addstep_compute(next_restart_single);
-       }
-     }
-     if (next_restart_double == ntimestep) {
-       if (last_restart != ntimestep) {
-         if (restart_toggle == 0) {
-           restart->write(restart2a);
-           restart_toggle = 1;
-         } else {
-           restart->write(restart2b);
-           restart_toggle = 0;
-         }
-       }
-       if (restart_every_double) next_restart_double += restart_every_double;
-       else {
-         modify->clearstep_compute();
-         auto  nextrestart = static_cast<bigint>
-           (input->variable->compute_equal(ivar_restart_double));
-         if (nextrestart <= ntimestep)
-           error->all(FLERR,"Restart variable returned a bad timestep");
-         next_restart_double = nextrestart;
-         modify->addstep_compute(next_restart_double);
-       }
-     }
-     last_restart = ntimestep;
-     next_restart = MIN(next_restart_single,next_restart_double);
-   }
+    if (next_restart_double == ntimestep) {
+      if (last_restart != ntimestep) {
+        if (restart_toggle == 0) {
+          restart->write(restart2a);
+          restart_toggle = 1;
+        } else {
+          restart->write(restart2b);
+          restart_toggle = 0;
+        }
+      }
 
-   // insure next_thermo forces output on last step of run
-   // thermo may invoke computes so wrap with clear/add
+      if (restart_every_double) next_restart_double += restart_every_double;
+      else {
+        modify->clearstep_compute();
+        auto  nextrestart = static_cast<bigint>
+          (input->variable->compute_equal(ivar_restart_double));
+        if (nextrestart <= ntimestep)
+          error->all(FLERR,"Restart variable returned a bad timestep");
+        next_restart_double = nextrestart;
+        modify->addstep_compute(next_restart_double);
+      }
+    }
+    last_restart = ntimestep;
+    next_restart = MIN(next_restart_single,next_restart_double);
+  }
 
-   if (next_thermo == ntimestep) {
-     modify->clearstep_compute();
-     if (last_thermo != ntimestep) thermo->compute(1);
-     last_thermo = ntimestep;
-     if (var_thermo) {
-       next_thermo = static_cast<bigint>
-         (input->variable->compute_equal(ivar_thermo));
-       if (next_thermo <= ntimestep)
-         error->all(FLERR,"Thermo every variable returned a bad timestep");
-     } else if (thermo_every) next_thermo += thermo_every;
-     else next_thermo = update->laststep;
-     next_thermo = MIN(next_thermo,update->laststep);
-     modify->addstep_compute(next_thermo);
-   }
+  // insure next_thermo forces output on last step of run
+  // thermo may invoke computes so wrap with clear/add
 
-   // next = next timestep any output will be done
+  if (next_thermo == ntimestep) {
+    modify->clearstep_compute();
+    if (last_thermo != ntimestep) thermo->compute(1);
+    last_thermo = ntimestep;
+    if (var_thermo) {
+      next_thermo = static_cast<bigint>
+        (input->variable->compute_equal(ivar_thermo));
+      if (next_thermo <= ntimestep)
+        error->all(FLERR,"Thermo every variable returned a bad timestep");
+    } else if (thermo_every) next_thermo += thermo_every;
+    else next_thermo = update->laststep;
+    next_thermo = MIN(next_thermo,update->laststep);
+    modify->addstep_compute(next_thermo);
+  }
 
-   next = MIN(next_dump_any,next_restart);
-   next = MIN(next,next_thermo);
- }
+  // next = next timestep any output will be done
 
- /* ----------------------------------------------------------------------
-    force a snapshot to be written for all dumps
-    called from PRD and TAD
- ------------------------------------------------------------------------- */
+  next = MIN(next_dump_any,next_restart);
+  next = MIN(next,next_thermo);
+}
 
- void Output::write_dump(bigint ntimestep)
- {
-   for (int idump = 0; idump < ndump; idump++) {
-     dump[idump]->write();
-     last_dump[idump] = ntimestep;
-   }
- }
+/* ----------------------------------------------------------------------
+   force a snapshot to be written for all dumps
+   called from PRD and TAD
+------------------------------------------------------------------------- */
 
- /* ----------------------------------------------------------------------
-    calculate when next dump occurs for Dump instance idump
-    operates in one of two modes, based on mode_dump flag
-    for timestep mode, set next_dump
-    for simulation time mode, set next_time_dump and next_dump
-    which flag depends on caller
-      SETUP = from setup() at start of run
-      WRITE = from write() during run each time a dump file is written
-      RESET_DT = from reset_dt() called from fix dt/reset when it changes timestep size
- ------------------------------------------------------------------------- */
+void Output::write_dump(bigint ntimestep)
+{
+  for (int idump = 0; idump < ndump; idump++) {
+    dump[idump]->write();
+    last_dump[idump] = ntimestep;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   calculate when next dump occurs for Dump instance idump
+   operates in one of two modes, based on mode_dump flag
+   for timestep mode, set next_dump
+   for simulation time mode, set next_time_dump and next_dump
+   which flag depends on caller
+   SETUP = from setup() at start of run
+   WRITE = from write() during run each time a dump file is written
+   RESET_DT = from reset_dt() called from fix dt/reset when it changes timestep size
+------------------------------------------------------------------------- */
 
 void Output::calculate_next_dump(int which, int idump, bigint ntimestep)
- {
-   // dump mode is by timestep
-   // just set next_dump
+{
+  // dump mode is by timestep
+  // just set next_dump
 
-   if (mode_dump[idump] == 0) {
+  if (mode_dump[idump] == 0) {
 
-     if (every_dump[idump]) {
+    if (every_dump[idump]) {
 
-       // which = SETUP: nextdump = next multiple of every_dump
-       // which = WRITE: increment nextdump by every_dump
+      // which = SETUP: next_dump = next multiple of every_dump
+      // which = WRITE: increment next_dump by every_dump
+      //                current step is already multiple of every_dump
 
-       if (which == SETUP)
-         next_dump[idump] = (ntimestep/every_dump[idump])*every_dump[idump] + every_dump[idump];
-       else if (which == WRITE)
-         next_dump[idump] += every_dump[idump];
+      if (which == SETUP)
+        next_dump[idump] = (ntimestep/every_dump[idump])*every_dump[idump] + every_dump[idump];
+      else if (which == WRITE)
+        next_dump[idump] += every_dump[idump];
 
-     } else {
-       next_dump[idump] = static_cast<bigint>
-         (input->variable->compute_equal(ivar_dump[idump]));
-       if (next_dump[idump] <= ntimestep)
-         error->all(FLERR,"Dump every variable returned a bad timestep");
-     }
+    } else {
+      next_dump[idump] = static_cast<bigint>
+        (input->variable->compute_equal(ivar_dump[idump]));
+      if (next_dump[idump] <= ntimestep)
+        error->all(FLERR,"Dump every variable returned a bad timestep");
+    }
 
-   // dump mode is by simulation time
-   // set next_time_dump and next_dump
+    // dump mode is by simulation time
+    // set next_time_dump and next_dump
 
-   } else {
+  } else {
 
-     bigint nextdump;
-     double nexttime;
-     double tcurrent = update->atime +
-       (ntimestep - update->atimestep) * update->dt;
+    bigint nextdump;
+    double nexttime;
+    double tcurrent = update->atime +
+      (ntimestep - update->atimestep) * update->dt;
 
-     if (every_time_dump[idump] > 0.0) {
+    if (every_time_dump[idump] > 0.0) {
 
-       // which = SETUP: nexttime = next multiple of every_time_dump
-       // which = WRITE: increment nexttime by every_time_dump
-       // which = RESET_DT: no change to previous nexttime (only timestep has changed)
+      // which = SETUP: nexttime = next multiple of every_time_dump
+      // which = WRITE: increment nexttime by every_time_dump
+      // which = RESET_DT: no change to previous nexttime (only timestep has changed)
 
-       switch (which) {
-       case SETUP:
-         nexttime = static_cast<bigint> (tcurrent/every_time_dump[idump]) *
-           every_time_dump[idump] + every_time_dump[idump];
-         break;
+      switch (which) {
+      case SETUP:
+        nexttime = static_cast<bigint> (tcurrent/every_time_dump[idump]) *
+          every_time_dump[idump] + every_time_dump[idump];
+        break;
 
-       case WRITE:
-         nexttime = next_time_dump[idump] + every_time_dump[idump];
-         break;
+      case WRITE:
+        nexttime = next_time_dump[idump] + every_time_dump[idump];
+        break;
 
-       case RESET_DT:
-         nexttime = next_time_dump[idump];
-         break;
+      case RESET_DT:
+        nexttime = next_time_dump[idump];
+        break;
 
-       default:
-         nexttime = 0;
-         error->all(FLERR,"Unexpected argument to calculate_next_dump");
-       }
+      default:
+        nexttime = 0;
+        error->all(FLERR,"Unexpected argument to calculate_next_dump");
+      }
 
-       nextdump = ntimestep +
-         static_cast<bigint> ((nexttime - tcurrent - EPSDT*update->dt) / update->dt) + 1;
+      nextdump = ntimestep +
+        static_cast<bigint> ((nexttime - tcurrent - EPSDT*update->dt) / update->dt) + 1;
 
-       // if delta is too small to reach next timestep, use multiple of delta
+      // if delta is too small to reach next timestep, use multiple of delta
 
-       if (nextdump == ntimestep) {
-         double tnext = update->atime +
-           (ntimestep+1 - update->atimestep) * update->dt;
-         int multiple = static_cast<int>
-           ((tnext - nexttime) / every_time_dump[idump]);
-         nexttime = nexttime + (multiple+1)*every_time_dump[idump];
-         nextdump = ntimestep +
-           static_cast<bigint> ((nexttime - tcurrent - EPSDT*update->dt) / update->dt) + 1;
-       }
+      if (nextdump == ntimestep) {
+        double tnext = update->atime +
+          (ntimestep+1 - update->atimestep) * update->dt;
+        int multiple = static_cast<int>
+          ((tnext - nexttime) / every_time_dump[idump]);
+        nexttime = nexttime + (multiple+1)*every_time_dump[idump];
+        nextdump = ntimestep +
+          static_cast<bigint> ((nexttime - tcurrent - EPSDT*update->dt) / update->dt) + 1;
+      }
 
-     } else {
+    } else {
 
-       // do not re-evaulate variable for which = RESET_DT, leave nexttime as-is
-       // unless next_time_dump < 0.0, which means variable never yet evaluated
+      // do not re-evaulate variable for which = RESET_DT, leave nexttime as-is
+      // unless next_time_dump < 0.0, which means variable never yet evaluated
 
-       if (which < RESET_DT || next_time_dump[idump] < 0.0) {
-         nexttime = input->variable->compute_equal(ivar_dump[idump]);
-       } else
-         nexttime = next_time_dump[idump];
+      if (which < RESET_DT || next_time_dump[idump] < 0.0) {
+        nexttime = input->variable->compute_equal(ivar_dump[idump]);
+      } else
+        nexttime = next_time_dump[idump];
 
-       if (nexttime <= tcurrent)
-         error->all(FLERR,"Dump every/time variable returned a bad time");
+      if (nexttime <= tcurrent)
+        error->all(FLERR,"Dump every/time variable returned a bad time");
 
-       nextdump = ntimestep +
-         static_cast<bigint> ((nexttime - tcurrent - EPSDT*update->dt) / update->dt) + 1;
-       if (nextdump <= ntimestep)
-         error->all(FLERR,"Dump every/time variable too small for next timestep");
-     }
+      nextdump = ntimestep +
+        static_cast<bigint> ((nexttime - tcurrent - EPSDT*update->dt) / update->dt) + 1;
+      if (nextdump <= ntimestep)
+        error->all(FLERR,"Dump every/time variable too small for next timestep");
+    }
 
-     next_time_dump[idump] = nexttime;
-     next_dump[idump] = nextdump;
-   }
- }
+    next_time_dump[idump] = nexttime;
+    next_dump[idump] = nextdump;
+  }
+}
 
 /* ---------------------------------------------------------------------- */
 
@@ -587,112 +589,112 @@ int Output::check_time_dumps(bigint ntimestep)
   return nowflag;
 }
 
- /* ----------------------------------------------------------------------
-    force restart file(s) to be written
-    called from PRD and TAD
- ------------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+   force restart file(s) to be written
+   called from PRD and TAD
+------------------------------------------------------------------------- */
 
- void Output::write_restart(bigint ntimestep)
- {
-   if (restart_flag_single) {
-     std::string file = restart1;
-     std::size_t found = file.find('*');
-     if (found != std::string::npos)
-       file.replace(found,1,fmt::format("{}",update->ntimestep));
-     restart->write(file);
-   }
+void Output::write_restart(bigint ntimestep)
+{
+  if (restart_flag_single) {
+    std::string file = restart1;
+    std::size_t found = file.find('*');
+    if (found != std::string::npos)
+      file.replace(found,1,fmt::format("{}",update->ntimestep));
+    restart->write(file);
+  }
 
-   if (restart_flag_double) {
-     if (restart_toggle == 0) {
-       restart->write(restart2a);
-       restart_toggle = 1;
-     } else {
-       restart->write(restart2b);
-       restart_toggle = 0;
-     }
-   }
+  if (restart_flag_double) {
+    if (restart_toggle == 0) {
+      restart->write(restart2a);
+      restart_toggle = 1;
+    } else {
+      restart->write(restart2b);
+      restart_toggle = 0;
+    }
+  }
 
-   last_restart = ntimestep;
- }
+  last_restart = ntimestep;
+}
 
- /* ----------------------------------------------------------------------
-    timestep is being changed, called by update->reset_timestep()
-    for dumps, require that no dump is "active"
-      meaning that a snapshot has already been output
-    reset next output values for restart and thermo
-    reset to smallest value >= new timestep
-    if next timestep set by variable evaluation,
-      eval for ntimestep-1, so current ntimestep can be returned if needed
-      no guarantee that variable can be evaluated for ntimestep-1
-      e.g. if it depends on computes, but live with that rare case for now
- ------------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+   timestep is being changed, called by update->reset_timestep()
+   for dumps, require that no dump is "active"
+   meaning that a snapshot has already been output
+   reset next output values for restart and thermo
+   reset to smallest value >= new timestep
+   if next timestep set by variable evaluation,
+   eval for ntimestep-1, so current ntimestep can be returned if needed
+   no guarantee that variable can be evaluated for ntimestep-1
+   e.g. if it depends on computes, but live with that rare case for now
+------------------------------------------------------------------------- */
 
- void Output::reset_timestep(bigint ntimestep)
- {
-   next_dump_any = MAXBIGINT;
-   for (int idump = 0; idump < ndump; idump++)
-     if ((last_dump[idump] >= 0) && !update->whichflag && !dump[idump]->multifile)
-       error->all(FLERR, "Cannot reset timestep with active dump - must undump first");
+void Output::reset_timestep(bigint ntimestep)
+{
+  next_dump_any = MAXBIGINT;
+  for (int idump = 0; idump < ndump; idump++)
+    if ((last_dump[idump] >= 0) && !update->whichflag && !dump[idump]->multifile)
+      error->all(FLERR, "Cannot reset timestep with active dump - must undump first");
 
-   if (restart_flag_single) {
-     if (restart_every_single) {
-       next_restart_single =
-         (ntimestep/restart_every_single)*restart_every_single;
-       if (next_restart_single < ntimestep)
-         next_restart_single += restart_every_single;
-     } else {
-       modify->clearstep_compute();
-       update->ntimestep--;
-       auto  nextrestart = static_cast<bigint>
-         (input->variable->compute_equal(ivar_restart_single));
-       if (nextrestart < ntimestep)
-         error->all(FLERR,"Restart variable returned a bad timestep");
-       update->ntimestep++;
-       next_restart_single = nextrestart;
-       modify->addstep_compute(next_restart_single);
-     }
-   } else next_restart_single = update->laststep + 1;
+  if (restart_flag_single) {
+    if (restart_every_single) {
+      next_restart_single =
+        (ntimestep/restart_every_single)*restart_every_single;
+      if (next_restart_single < ntimestep)
+        next_restart_single += restart_every_single;
+    } else {
+      modify->clearstep_compute();
+      update->ntimestep--;
+      auto  nextrestart = static_cast<bigint>
+        (input->variable->compute_equal(ivar_restart_single));
+      if (nextrestart < ntimestep)
+        error->all(FLERR,"Restart variable returned a bad timestep");
+      update->ntimestep++;
+      next_restart_single = nextrestart;
+      modify->addstep_compute(next_restart_single);
+    }
+  } else next_restart_single = update->laststep + 1;
 
-   if (restart_flag_double) {
-     if (restart_every_double) {
-       next_restart_double =
-         (ntimestep/restart_every_double)*restart_every_double;
-       if (next_restart_double < ntimestep)
-         next_restart_double += restart_every_double;
-     } else {
-       modify->clearstep_compute();
-       update->ntimestep--;
-       auto  nextrestart = static_cast<bigint>
-         (input->variable->compute_equal(ivar_restart_double));
-       if (nextrestart < ntimestep)
-         error->all(FLERR,"Restart variable returned a bad timestep");
-       update->ntimestep++;
-       next_restart_double = nextrestart;
-       modify->addstep_compute(next_restart_double);
-     }
-   } else next_restart_double = update->laststep + 1;
+  if (restart_flag_double) {
+    if (restart_every_double) {
+      next_restart_double =
+        (ntimestep/restart_every_double)*restart_every_double;
+      if (next_restart_double < ntimestep)
+        next_restart_double += restart_every_double;
+    } else {
+      modify->clearstep_compute();
+      update->ntimestep--;
+      auto  nextrestart = static_cast<bigint>
+        (input->variable->compute_equal(ivar_restart_double));
+      if (nextrestart < ntimestep)
+        error->all(FLERR,"Restart variable returned a bad timestep");
+      update->ntimestep++;
+      next_restart_double = nextrestart;
+      modify->addstep_compute(next_restart_double);
+    }
+  } else next_restart_double = update->laststep + 1;
 
-   next_restart = MIN(next_restart_single,next_restart_double);
+  next_restart = MIN(next_restart_single,next_restart_double);
 
-   if (var_thermo) {
-     modify->clearstep_compute();
-     update->ntimestep--;
-     next_thermo = static_cast<bigint>
-       (input->variable->compute_equal(ivar_thermo));
-     if (next_thermo < ntimestep)
-       error->all(FLERR,"Thermo_modify every variable returned a bad timestep");
-     update->ntimestep++;
-     next_thermo = MIN(next_thermo,update->laststep);
-     modify->addstep_compute(next_thermo);
-   } else if (thermo_every) {
-     next_thermo = (ntimestep/thermo_every)*thermo_every;
-     if (next_thermo < ntimestep) next_thermo += thermo_every;
-     next_thermo = MIN(next_thermo,update->laststep);
-   } else next_thermo = update->laststep;
+  if (var_thermo) {
+    modify->clearstep_compute();
+    update->ntimestep--;
+    next_thermo = static_cast<bigint>
+      (input->variable->compute_equal(ivar_thermo));
+    if (next_thermo < ntimestep)
+      error->all(FLERR,"Thermo_modify every variable returned a bad timestep");
+    update->ntimestep++;
+    next_thermo = MIN(next_thermo,update->laststep);
+    modify->addstep_compute(next_thermo);
+  } else if (thermo_every) {
+    next_thermo = (ntimestep/thermo_every)*thermo_every;
+    if (next_thermo < ntimestep) next_thermo += thermo_every;
+    next_thermo = MIN(next_thermo,update->laststep);
+  } else next_thermo = update->laststep;
 
-   next = MIN(next_dump_any,next_restart);
-   next = MIN(next,next_thermo);
- }
+  next = MIN(next_dump_any,next_restart);
+  next = MIN(next,next_thermo);
+}
 
 /* ----------------------------------------------------------------------
    timestep size is being changed
@@ -726,7 +728,6 @@ void Output::reset_dt()
   next = MIN(next,next_thermo);
 }
 
-
 /* ----------------------------------------------------------------------
    add a Dump to list of Dumps
 ------------------------------------------------------------------------- */
@@ -790,7 +791,7 @@ Dump *Output::add_dump(int narg, char **arg)
 
 void Output::modify_dump(int narg, char **arg)
 {
-  if (narg < 1) utils::missing_cmd_args(FLERR, "dump_modify",error);
+  if (narg < 2) utils::missing_cmd_args(FLERR, "dump_modify",error);
 
   // find which dump it is
 

From 7999778d9410f7d3b7b73c4ee17dd3d59e75bf1a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 25 Sep 2022 07:00:38 -0400
Subject: [PATCH 176/488] initialize sllod fixes consistently

---
 src/EFF/fix_nvt_sllod_eff.cpp       | 1 +
 src/INTEL/fix_nvt_sllod_intel.cpp   | 1 +
 src/KOKKOS/fix_nvt_sllod_kokkos.cpp | 1 +
 src/OPENMP/fix_nvt_sllod_omp.cpp    | 1 +
 src/fix_nvt_sllod.cpp               | 1 +
 5 files changed, 5 insertions(+)

diff --git a/src/EFF/fix_nvt_sllod_eff.cpp b/src/EFF/fix_nvt_sllod_eff.cpp
index c4cc2de87f..6cb62e7ac8 100644
--- a/src/EFF/fix_nvt_sllod_eff.cpp
+++ b/src/EFF/fix_nvt_sllod_eff.cpp
@@ -51,6 +51,7 @@ FixNVTSllodEff::FixNVTSllodEff(LAMMPS *lmp, int narg, char **arg) :
   modify->add_compute(fmt::format("{} {} tmp/deform/eff",
                                   id_temp,group->names[igroup]));
   tcomputeflag = 1;
+  nondeformbias = 0;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/INTEL/fix_nvt_sllod_intel.cpp b/src/INTEL/fix_nvt_sllod_intel.cpp
index bc13d1d677..fd8a3f5062 100644
--- a/src/INTEL/fix_nvt_sllod_intel.cpp
+++ b/src/INTEL/fix_nvt_sllod_intel.cpp
@@ -51,6 +51,7 @@ FixNVTSllodIntel::FixNVTSllodIntel(LAMMPS *lmp, int narg, char **arg) :
   modify->add_compute(fmt::format("{} {} temp/deform",
                                   id_temp,group->names[igroup]));
   tcomputeflag = 1;
+  nondeformbias = 0;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/KOKKOS/fix_nvt_sllod_kokkos.cpp b/src/KOKKOS/fix_nvt_sllod_kokkos.cpp
index 5ba0e6b666..8f3d830507 100644
--- a/src/KOKKOS/fix_nvt_sllod_kokkos.cpp
+++ b/src/KOKKOS/fix_nvt_sllod_kokkos.cpp
@@ -56,6 +56,7 @@ FixNVTSllodKokkos<DeviceType>::FixNVTSllodKokkos(LAMMPS *lmp, int narg, char **a
   this->id_temp = utils::strdup(std::string(this->id)+"_temp");
   this->modify->add_compute(fmt::format("{} all temp/deform/kk",this->id_temp));
   this->tcomputeflag = 1;
+  this->nondeformbias = 0;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/OPENMP/fix_nvt_sllod_omp.cpp b/src/OPENMP/fix_nvt_sllod_omp.cpp
index c9ee6c153f..e0440fc60a 100644
--- a/src/OPENMP/fix_nvt_sllod_omp.cpp
+++ b/src/OPENMP/fix_nvt_sllod_omp.cpp
@@ -59,6 +59,7 @@ FixNVTSllodOMP::FixNVTSllodOMP(LAMMPS *lmp, int narg, char **arg) :
   modify->add_compute(fmt::format("{} {} temp/deform",
                                   id_temp,group->names[igroup]));
   tcomputeflag = 1;
+  nondeformbias = 0;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/fix_nvt_sllod.cpp b/src/fix_nvt_sllod.cpp
index 8c5116c070..3e381d17fa 100644
--- a/src/fix_nvt_sllod.cpp
+++ b/src/fix_nvt_sllod.cpp
@@ -54,6 +54,7 @@ FixNVTSllod::FixNVTSllod(LAMMPS *lmp, int narg, char **arg) :
   modify->add_compute(fmt::format("{} {} temp/deform",
                                   id_temp,group->names[igroup]));
   tcomputeflag = 1;
+  nondeformbias = 0;
 }
 
 /* ---------------------------------------------------------------------- */

From 0926fc627d27fd1dd73f1eef27248437201da5f7 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 25 Sep 2022 09:04:45 -0400
Subject: [PATCH 177/488] step update counter

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

diff --git a/src/version.h b/src/version.h
index d8a3260c00..f4552978eb 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1,2 +1,2 @@
 #define LAMMPS_VERSION "23 Jun 2022"
-#define LAMMPS_UPDATE "Update 1"
+#define LAMMPS_UPDATE "Update 2"

From 3487deccb601f46482c951548c3971dba72b2754 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 27 Sep 2022 08:02:21 -0400
Subject: [PATCH 178/488] update broken URLs

---
 doc/src/compute_damage_atom.rst     | 14 ++++++++------
 doc/src/compute_dilatation_atom.rst | 24 +++++++++++++-----------
 doc/src/pair_cs.rst                 |  4 ++--
 doc/src/pair_meam.rst               |  6 ++----
 doc/src/pair_peri.rst               | 25 +++++++++++++++----------
 5 files changed, 40 insertions(+), 33 deletions(-)

diff --git a/doc/src/compute_damage_atom.rst b/doc/src/compute_damage_atom.rst
index 3847a4de66..1f5d74d2f2 100644
--- a/doc/src/compute_damage_atom.rst
+++ b/doc/src/compute_damage_atom.rst
@@ -6,7 +6,7 @@ compute damage/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID damage/atom
 
@@ -24,16 +24,18 @@ Description
 """""""""""
 
 Define a computation that calculates the per-atom damage for each atom
-in a group.  This is a quantity relevant for :doc:`Peridynamics models <pair_peri>`.  See `this document <PDF/PDLammps_overview.pdf>`_
-for an overview of LAMMPS commands for Peridynamics modeling.
+in a group.  This is a quantity relevant for :doc:`Peridynamics models
+<pair_peri>`.  See `this document <PDF/PDLammps_overview.pdf>`_ for an
+overview of LAMMPS commands for Peridynamics modeling.
 
 The "damage" of a Peridynamics particles is based on the bond breakage
 between the particle and its neighbors.  If all the bonds are broken
 the particle is considered to be fully damaged.
 
-See the `PDLAMMPS user guide <http://www.sandia.gov/~mlparks/papers/PDLAMMPS.pdf>`_ for a formal
-definition of "damage" and more details about Peridynamics as it is
-implemented in LAMMPS.
+See the `PDLAMMPS user guide
+<https://download.lammps.org/pdfs/PDLAMMPS_user_guide.pdf>`_ for a
+formal definition of "damage" and more details about Peridynamics as it
+is implemented in LAMMPS.
 
 This command can be used with all the Peridynamic pair styles.
 
diff --git a/doc/src/compute_dilatation_atom.rst b/doc/src/compute_dilatation_atom.rst
index 0e3159ffe7..61734b5473 100644
--- a/doc/src/compute_dilatation_atom.rst
+++ b/doc/src/compute_dilatation_atom.rst
@@ -6,12 +6,12 @@ compute dilatation/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID dilatation/atom
 
 * ID, group-ID are documented in compute command
-* dilation/atom = style name of this compute command
+* dilatation/atom = style name of this compute command
 
 Examples
 """"""""
@@ -24,21 +24,23 @@ Description
 """""""""""
 
 Define a computation that calculates the per-atom dilatation for each
-atom in a group.  This is a quantity relevant for :doc:`Peridynamics models <pair_peri>`.  See `this document <PDF/PDLammps_overview.pdf>`_
+atom in a group.  This is a quantity relevant for :doc:`Peridynamics
+models <pair_peri>`.  See `this document <PDF/PDLammps_overview.pdf>`_
 for an overview of LAMMPS commands for Peridynamics modeling.
 
 For small deformation, dilatation of is the measure of the volumetric
 strain.
 
-The dilatation "theta" for each peridynamic particle I is calculated
-as a sum over its neighbors with unbroken bonds, where the
-contribution of the IJ pair is a function of the change in bond length
-(versus the initial length in the reference state), the volume
-fraction of the particles and an influence function.  See the
-`PDLAMMPS user guide <http://www.sandia.gov/~mlparks/papers/PDLAMMPS.pdf>`_ for a formal
-definition of dilatation.
+The dilatation :math:`\theta` for each peridynamic particle :math:`i` is
+calculated as a sum over its neighbors with unbroken bonds, where the
+contribution of the :math:`ij` pair is a function of the change in bond
+length (versus the initial length in the reference state), the volume
+fraction of the particles and an influence function.  See the `PDLAMMPS
+user guide <https://download.lammps.org/pdfs/PDLAMMPS_user_guide.pdf>`_
+for a formal definition of dilatation.
 
-This command can only be used with a subset of the Peridynamic :doc:`pair styles <pair_peri>`: peri/lps, peri/ves and peri/eps.
+This command can only be used with a subset of the Peridynamic
+:doc:`pair styles <pair_peri>`: peri/lps, peri/ves and peri/eps.
 
 The dilatation value will be 0.0 for atoms not in the specified
 compute group.
diff --git a/doc/src/pair_cs.rst b/doc/src/pair_cs.rst
index ef40eb310f..8fe78b5ae9 100644
--- a/doc/src/pair_cs.rst
+++ b/doc/src/pair_cs.rst
@@ -114,7 +114,7 @@ Description
 """""""""""
 
 These pair styles are designed to be used with the adiabatic
-core/shell model of :ref:`(Mitchell and Finchham) <MitchellFinchham2>`.  See
+core/shell model of :ref:`(Mitchell and Fincham) <MitchellFincham3>`.  See
 the :doc:`Howto coreshell <Howto_coreshell>` page for an overview of
 the model as implemented in LAMMPS.
 
@@ -196,7 +196,7 @@ none
 
 ----------
 
-.. _MitchellFinchham2:
+.. _MitchellFincham3:
 
 **(Mitchell and Finchham)** Mitchell, Finchham, J Phys Condensed Matter,
 5, 1031-1038 (1993).
diff --git a/doc/src/pair_meam.rst b/doc/src/pair_meam.rst
index afa89e10ca..61ff75b2c0 100644
--- a/doc/src/pair_meam.rst
+++ b/doc/src/pair_meam.rst
@@ -413,10 +413,8 @@ none
 
 .. _Gullet:
 
-**(Gullet)** Gullet, Wagner, Slepoy, SANDIA Report 2003-8782 (2003).
-This report may be accessed on-line via `this link <sandreport_>`_.
-
-.. _sandreport: http://infoserve.sandia.gov/sand_doc/2003/038782.pdf
+**(Gullet)** Gullet, Wagner, Slepoy, SANDIA Report 2003-8782 (2003). DOI:10.2172/918395
+This report may be accessed on-line via `this link <https://download.lammps.org/pdfs/MEAM_report_2003.pdf>`_.
 
 .. _Lee:
 
diff --git a/doc/src/pair_peri.rst b/doc/src/pair_peri.rst
index 45b406dd61..7c78c960e3 100644
--- a/doc/src/pair_peri.rst
+++ b/doc/src/pair_peri.rst
@@ -51,8 +51,9 @@ Description
 """""""""""
 
 The peridynamic pair styles implement material models that can be used
-at the mesoscopic and macroscopic scales.  See `this document <PDF/PDLammps_overview.pdf>`_ for an overview of LAMMPS commands
-for Peridynamics modeling.
+at the mesoscopic and macroscopic scales.  See `this document
+<PDF/PDLammps_overview.pdf>`_ for an overview of LAMMPS commands for
+Peridynamics modeling.
 
 Style *peri/pmb* implements the Peridynamic bond-based prototype
 microelastic brittle (PMB) model.
@@ -66,10 +67,12 @@ peridynamic viscoelastic solid (VES) model.
 Style *peri/eps* implements the Peridynamic state-based elastic-plastic
 solid (EPS) model.
 
-The canonical papers on Peridynamics are :ref:`(Silling 2000) <Silling2000>`
-and :ref:`(Silling 2007) <Silling2007>`.  The implementation of Peridynamics
-in LAMMPS is described in :ref:`(Parks) <Parks>`.  Also see the `PDLAMMPS user guide <http://www.sandia.gov/~mlparks/papers/PDLAMMPS.pdf>`_ for
-more details about its implementation.
+The canonical papers on Peridynamics are :ref:`(Silling 2000)
+<Silling2000>` and :ref:`(Silling 2007) <Silling2007>`.  The
+implementation of Peridynamics in LAMMPS is described in :ref:`(Parks)
+<Parks>`.  Also see the `PDLAMMPS user guide
+<https://download.lammps.org/pdfs/PDLAMMPS_user_guide.pdf>`_ for more
+details about its implementation.
 
 The peridynamic VES and EPS models in PDLAMMPS were implemented by
 R. Rahman and J. T. Foster at University of Texas at San Antonio.  The
@@ -165,8 +168,9 @@ shift option.
 The :doc:`pair_modify <pair_modify>` table and tail options are not
 relevant for these pair styles.
 
-These pair styles write their information to :doc:`binary restart files <restart>`, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.
+These pair styles write their information to :doc:`binary restart files
+<restart>`, so pair_style and pair_coeff commands do not need to be
+specified in an input script that reads a restart file.
 
 These pair styles can only be used via the *pair* keyword of the
 :doc:`run_style respa <run_style>` command.  They do not support the
@@ -177,8 +181,9 @@ These pair styles can only be used via the *pair* keyword of the
 Restrictions
 """"""""""""
 
-All of these styles are part of the PERI package. They are only
-enabled if LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` page for more info.
+All of these styles are part of the PERI package. They are only enabled
+if LAMMPS was built with that package.  See the :doc:`Build package
+<Build_package>` page for more info.
 
 Related commands
 """"""""""""""""

From d8f969f1dfc9fa34b3c8b85198e00195ad4760b8 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 30 Sep 2022 20:18:05 -0400
Subject: [PATCH 179/488] update python package requirements for building the
 manual

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

diff --git a/doc/utils/requirements.txt b/doc/utils/requirements.txt
index b769e4ff0d..6f74a87b86 100644
--- a/doc/utils/requirements.txt
+++ b/doc/utils/requirements.txt
@@ -1,8 +1,8 @@
-Sphinx==5.1.1
+Sphinx==5.2.3
 sphinxcontrib-spelling==7.6.0
 git+https://github.com/akohlmey/sphinx-fortran@parallel-read
 sphinx_tabs==3.4.1
 breathe==4.34.0
-Pygments==2.12.0
+Pygments==2.13.0
 six==1.16.0
 pyyaml==6.0

From 340352096717cad94db342b82ddf50fa389925b2 Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Tue, 11 Oct 2022 09:43:18 -0600
Subject: [PATCH 180/488] Fix issue with KSpace slab correction energy with
 non-neutral systems

---
 src/DIELECTRIC/pppm_dielectric.cpp      |  6 +++---
 src/DIELECTRIC/pppm_disp_dielectric.cpp |  6 +++---
 src/ELECTRODE/boundary_correction.h     |  2 +-
 src/ELECTRODE/ewald_electrode.cpp       |  2 +-
 src/ELECTRODE/pppm_electrode.cpp        |  2 +-
 src/ELECTRODE/slab_2d.cpp               |  4 ++--
 src/ELECTRODE/slab_2d.h                 |  2 +-
 src/ELECTRODE/slab_dipole.cpp           | 10 +++++-----
 src/ELECTRODE/slab_dipole.h             |  2 +-
 src/ELECTRODE/wire_dipole.cpp           |  4 ++--
 src/ELECTRODE/wire_dipole.h             |  2 +-
 src/INTEL/pppm_electrode_intel.cpp      |  2 +-
 src/KOKKOS/pppm_kokkos.cpp              |  6 +++---
 src/KSPACE/ewald.cpp                    | 10 +++++-----
 src/KSPACE/ewald_disp.cpp               |  6 +++---
 src/KSPACE/pppm.cpp                     | 10 +++++-----
 src/KSPACE/pppm_cg.cpp                  |  6 +++---
 src/KSPACE/pppm_disp.cpp                |  6 +++---
 src/KSPACE/pppm_disp_tip4p.cpp          |  6 +++---
 src/KSPACE/pppm_tip4p.cpp               |  6 +++---
 20 files changed, 50 insertions(+), 50 deletions(-)

diff --git a/src/DIELECTRIC/pppm_dielectric.cpp b/src/DIELECTRIC/pppm_dielectric.cpp
index 92bd89ebd9..7aefc346c0 100644
--- a/src/DIELECTRIC/pppm_dielectric.cpp
+++ b/src/DIELECTRIC/pppm_dielectric.cpp
@@ -412,7 +412,7 @@ void PPPMDielectric::slabcorr()
   double **x = atom->x;
   double *eps = atom->epsilon;
 
-  double zprd = domain->zprd;
+  double zprd_slab = domain->zprd*slab_volfactor;
   int nlocal = atom->nlocal;
 
   double dipole = 0.0;
@@ -442,7 +442,7 @@ void PPPMDielectric::slabcorr()
   // compute corrections
 
   const double e_slabcorr = MY_2PI*(dipole_all*dipole_all -
-    qsum*dipole_r2 - qsum*qsum*zprd*zprd/12.0)/volume;
+    qsum*dipole_r2 - qsum*qsum*zprd_slab*zprd_slab/12.0)/volume;
   const double qscale = qqrd2e * scale;
 
   if (eflag_global) energy += qscale * e_slabcorr;
@@ -453,7 +453,7 @@ void PPPMDielectric::slabcorr()
     double efact = qscale * MY_2PI/volume;
     for (int i = 0; i < nlocal; i++)
       eatom[i] += efact * eps[i]*q[i]*(x[i][2]*dipole_all - 0.5*(dipole_r2 +
-        qsum*x[i][2]*x[i][2]) - qsum*zprd*zprd/12.0);
+        qsum*x[i][2]*x[i][2]) - qsum*zprd_slab*zprd_slab/12.0);
   }
 
   // add on force corrections
diff --git a/src/DIELECTRIC/pppm_disp_dielectric.cpp b/src/DIELECTRIC/pppm_disp_dielectric.cpp
index d4d84e0f62..9333c1f4a4 100644
--- a/src/DIELECTRIC/pppm_disp_dielectric.cpp
+++ b/src/DIELECTRIC/pppm_disp_dielectric.cpp
@@ -754,7 +754,7 @@ void PPPMDispDielectric::slabcorr(int /*eflag*/)
   double *q = atom->q;
   double **x = atom->x;
   double *eps = atom->epsilon;
-  double zprd = domain->zprd;
+  double zprd_slab = domain->zprd*slab_volfactor;
   int nlocal = atom->nlocal;
 
   double dipole = 0.0;
@@ -793,7 +793,7 @@ void PPPMDispDielectric::slabcorr(int /*eflag*/)
   // compute corrections
 
   const double e_slabcorr = MY_2PI*(dipole_all*dipole_all -
-    qsum*dipole_r2 - qsum*qsum*zprd*zprd/12.0)/volume;
+    qsum*dipole_r2 - qsum*qsum*zprd_slab*zprd_slab/12.0)/volume;
   const double qscale = qqrd2e * scale;
 
   if (eflag_global) energy += qscale * e_slabcorr;
@@ -804,7 +804,7 @@ void PPPMDispDielectric::slabcorr(int /*eflag*/)
     double efact = qscale * MY_2PI/volume;
     for (int i = 0; i < nlocal; i++)
       eatom[i] += efact * eps[i]*q[i]*(x[i][2]*dipole_all - 0.5*(dipole_r2 +
-        qsum*x[i][2]*x[i][2]) - qsum*zprd*zprd/12.0);
+        qsum*x[i][2]*x[i][2]) - qsum*zprd_slab*zprd_slab/12.0);
   }
 
   // add on force corrections
diff --git a/src/ELECTRODE/boundary_correction.h b/src/ELECTRODE/boundary_correction.h
index ed026e8c6f..681db645e5 100644
--- a/src/ELECTRODE/boundary_correction.h
+++ b/src/ELECTRODE/boundary_correction.h
@@ -27,7 +27,7 @@ class BoundaryCorrection : protected Pointers {
   BoundaryCorrection(LAMMPS *);
   virtual void vector_corr(double *, int, int, bool){};
   virtual void matrix_corr(bigint *, double **){};
-  virtual void compute_corr(double, int, int, double &, double *){};
+  virtual void compute_corr(double, double, int, int, double &, double *){};
   void setup(double, double, double);
   void setup(double, double, double, double);
 
diff --git a/src/ELECTRODE/ewald_electrode.cpp b/src/ELECTRODE/ewald_electrode.cpp
index 4e47d955ef..7a38f89f1c 100644
--- a/src/ELECTRODE/ewald_electrode.cpp
+++ b/src/ELECTRODE/ewald_electrode.cpp
@@ -418,7 +418,7 @@ void EwaldElectrode::compute(int eflag, int vflag)
         for (int j = 0; j < 6; j++) vatom[i][j] *= q[i] * qscale;
   }
 
-  boundcorr->compute_corr(qsum, eflag_atom, eflag_global, energy, eatom);
+  boundcorr->compute_corr(qsum, slab_volfactor, eflag_atom, eflag_global, energy, eatom);
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/ELECTRODE/pppm_electrode.cpp b/src/ELECTRODE/pppm_electrode.cpp
index 91d6acc2d5..9ba76e1d6e 100644
--- a/src/ELECTRODE/pppm_electrode.cpp
+++ b/src/ELECTRODE/pppm_electrode.cpp
@@ -552,7 +552,7 @@ void PPPMElectrode::compute(int eflag, int vflag)
     }
   }
 
-  boundcorr->compute_corr(qsum, eflag_atom, eflag_global, energy, eatom);
+  boundcorr->compute_corr(qsum, slab_volfactor, eflag_atom, eflag_global, energy, eatom);
   compute_vector_called = false;
 }
 
diff --git a/src/ELECTRODE/slab_2d.cpp b/src/ELECTRODE/slab_2d.cpp
index 2c98a067f4..15d23d698d 100644
--- a/src/ELECTRODE/slab_2d.cpp
+++ b/src/ELECTRODE/slab_2d.cpp
@@ -32,8 +32,8 @@ using namespace MathConst;
 ------------------------------------------------------------------------- */
 Slab2d::Slab2d(LAMMPS *lmp) : BoundaryCorrection(lmp){};
 
-void Slab2d::compute_corr(double /*qsum*/, int eflag_atom, int eflag_global, double &energy,
-                          double *eatom)
+void Slab2d::compute_corr(double /*qsum*/, double /*slab_volfactor*/, int eflag_atom,
+                          int eflag_global, double &energy, double *eatom)
 {
   double *q = atom->q;
   double **x = atom->x;
diff --git a/src/ELECTRODE/slab_2d.h b/src/ELECTRODE/slab_2d.h
index de5b56e501..8f27218e0f 100644
--- a/src/ELECTRODE/slab_2d.h
+++ b/src/ELECTRODE/slab_2d.h
@@ -27,7 +27,7 @@ class Slab2d : public BoundaryCorrection {
   Slab2d(LAMMPS *);
   void vector_corr(double *, int, int, bool) override;
   void matrix_corr(bigint *, double **) override;
-  void compute_corr(double, int, int, double &, double *) override;
+  void compute_corr(double, double, int, int, double &, double *) override;
   void setup(double);
 };
 
diff --git a/src/ELECTRODE/slab_dipole.cpp b/src/ELECTRODE/slab_dipole.cpp
index 2e04a012fc..3f7538c85e 100644
--- a/src/ELECTRODE/slab_dipole.cpp
+++ b/src/ELECTRODE/slab_dipole.cpp
@@ -37,13 +37,13 @@ using namespace MathConst;
 */
 SlabDipole::SlabDipole(LAMMPS *lmp) : BoundaryCorrection(lmp){};
 
-void SlabDipole::compute_corr(double qsum, int eflag_atom, int eflag_global, double &energy,
-                              double *eatom)
+void SlabDipole::compute_corr(double qsum, double slab_volfactor, int eflag_atom,
+                              int eflag_global, double &energy, double *eatom)
 {
   // compute local contribution to global dipole moment
   double *q = atom->q;
   double **x = atom->x;
-  double zprd = domain->zprd;
+  double zprd_slab = domain->zprd*slab_volfactor;
   int nlocal = atom->nlocal;
   double dipole = 0.0;
   for (int i = 0; i < nlocal; i++) dipole += q[i] * x[i][2];
@@ -65,7 +65,7 @@ void SlabDipole::compute_corr(double qsum, int eflag_atom, int eflag_global, dou
 
   // compute corrections
   double const e_slabcorr = MY_2PI *
-      (dipole_all * dipole_all - qsum * dipole_r2 - qsum * qsum * zprd * zprd / 12.0) / volume;
+      (dipole_all * dipole_all - qsum * dipole_r2 - qsum * qsum * zprd_slab * zprd_slab / 12.0) / volume;
   double const qscale = qqrd2e * scale;
   if (eflag_global) energy += qscale * e_slabcorr;
 
@@ -75,7 +75,7 @@ void SlabDipole::compute_corr(double qsum, int eflag_atom, int eflag_global, dou
     for (int i = 0; i < nlocal; i++)
       eatom[i] += efact * q[i] *
           (x[i][2] * dipole_all - 0.5 * (dipole_r2 + qsum * x[i][2] * x[i][2]) -
-           qsum * zprd * zprd / 12.0);
+           qsum * zprd_slab * zprd_slab / 12.0);
   }
 
   // add on force corrections
diff --git a/src/ELECTRODE/slab_dipole.h b/src/ELECTRODE/slab_dipole.h
index 0894c4de48..7522038698 100644
--- a/src/ELECTRODE/slab_dipole.h
+++ b/src/ELECTRODE/slab_dipole.h
@@ -27,7 +27,7 @@ class SlabDipole : public BoundaryCorrection {
   SlabDipole(LAMMPS *);
   void vector_corr(double *, int, int, bool);
   void matrix_corr(bigint *, double **);
-  void compute_corr(double, int, int, double &, double *);
+  void compute_corr(double, double, int, int, double &, double *);
   void setup(double);
 };
 
diff --git a/src/ELECTRODE/wire_dipole.cpp b/src/ELECTRODE/wire_dipole.cpp
index 6ba6696df4..c2b64ad69e 100644
--- a/src/ELECTRODE/wire_dipole.cpp
+++ b/src/ELECTRODE/wire_dipole.cpp
@@ -34,8 +34,8 @@ using namespace MathConst;
 */
 WireDipole::WireDipole(LAMMPS *lmp) : BoundaryCorrection(lmp){};
 
-void WireDipole::compute_corr(double /*qsum*/, int eflag_atom, int eflag_global, double &energy,
-                              double *eatom)
+void WireDipole::compute_corr(double /*qsum*/, double /*slab_volfactor*/, int eflag_atom,
+                              int eflag_global, double &energy, double *eatom)
 {
   double *q = atom->q;
   double **x = atom->x;
diff --git a/src/ELECTRODE/wire_dipole.h b/src/ELECTRODE/wire_dipole.h
index 838b366515..0db1b2a5f8 100644
--- a/src/ELECTRODE/wire_dipole.h
+++ b/src/ELECTRODE/wire_dipole.h
@@ -27,7 +27,7 @@ class WireDipole : public BoundaryCorrection {
   WireDipole(LAMMPS *);
   void vector_corr(double *, int, int, bool);
   void matrix_corr(bigint *, double **);
-  void compute_corr(double, int, int, double &, double *);
+  void compute_corr(double, double, int, int, double &, double *);
   void setup(double);
 };
 
diff --git a/src/INTEL/pppm_electrode_intel.cpp b/src/INTEL/pppm_electrode_intel.cpp
index cff6ff6b9a..da0f2fad3b 100644
--- a/src/INTEL/pppm_electrode_intel.cpp
+++ b/src/INTEL/pppm_electrode_intel.cpp
@@ -272,7 +272,7 @@ void PPPMElectrodeIntel::compute(int eflag, int vflag)
   slabflag = 0;    // bypass compute_second's slabcorr()
   PPPMIntel::compute_second(eflag, vflag);
   slabflag = tempslabflag;
-  boundcorr->compute_corr(qsum, eflag_atom, eflag_global, energy, eatom);
+  boundcorr->compute_corr(qsum, slab_volfactor, eflag_atom, eflag_global, energy, eatom);
   compute_vector_called = false;
 }
 
diff --git a/src/KOKKOS/pppm_kokkos.cpp b/src/KOKKOS/pppm_kokkos.cpp
index 432e866b2c..ec32bebbcc 100644
--- a/src/KOKKOS/pppm_kokkos.cpp
+++ b/src/KOKKOS/pppm_kokkos.cpp
@@ -2760,7 +2760,7 @@ void PPPMKokkos<DeviceType>::slabcorr()
 {
   // compute local contribution to global dipole moment
 
-  zprd = domain->zprd;
+  zprd_slab = domain->zprd*slab_volfactor;
   int nlocal = atomKK->nlocal;
 
   double dipole = 0.0;
@@ -2791,7 +2791,7 @@ void PPPMKokkos<DeviceType>::slabcorr()
   // compute corrections
 
   const double e_slabcorr = MY_2PI*(dipole_all*dipole_all -
-    qsum*dipole_r2 - qsum*qsum*zprd*zprd/12.0)/volume;
+    qsum*dipole_r2 - qsum*qsum*zprd_slab*zprd_slab/12.0)/volume;
   qscale = qqrd2e * scale;
 
   if (eflag_global) energy += qscale * e_slabcorr;
@@ -2833,7 +2833,7 @@ KOKKOS_INLINE_FUNCTION
 void PPPMKokkos<DeviceType>::operator()(TagPPPM_slabcorr3, const int &i) const
 {
   d_eatom[i] += efact * q[i]*(x(i,2)*dipole_all - 0.5*(dipole_r2 +
-    qsum*x(i,2)*x(i,2)) - qsum*zprd*zprd/12.0);
+    qsum*x(i,2)*x(i,2)) - qsum*zprd_slab*zprd_slab/12.0);
 }
 
 template<class DeviceType>
diff --git a/src/KSPACE/ewald.cpp b/src/KSPACE/ewald.cpp
index 2f787c54fe..2dba85d6a6 100644
--- a/src/KSPACE/ewald.cpp
+++ b/src/KSPACE/ewald.cpp
@@ -1171,7 +1171,7 @@ void Ewald::slabcorr()
 
   double *q = atom->q;
   double **x = atom->x;
-  double zprd = domain->zprd;
+  double zprd_slab = domain->zprd*slab_volfactor;
   int nlocal = atom->nlocal;
 
   double dipole = 0.0;
@@ -1200,7 +1200,7 @@ void Ewald::slabcorr()
   // compute corrections
 
   const double e_slabcorr = MY_2PI*(dipole_all*dipole_all -
-    qsum*dipole_r2 - qsum*qsum*zprd*zprd/12.0)/volume;
+    qsum*dipole_r2 - qsum*qsum*zprd_slab*zprd_slab/12.0)/volume;
   const double qscale = qqrd2e * scale;
 
   if (eflag_global) energy += qscale * e_slabcorr;
@@ -1211,7 +1211,7 @@ void Ewald::slabcorr()
     double efact = qscale * MY_2PI/volume;
     for (int i = 0; i < nlocal; i++)
       eatom[i] += efact * q[i]*(x[i][2]*dipole_all - 0.5*(dipole_r2 +
-        qsum*x[i][2]*x[i][2]) - qsum*zprd*zprd/12.0);
+        qsum*x[i][2]*x[i][2]) - qsum*zprd_slab*zprd_slab/12.0);
   }
 
   // add on force corrections
@@ -1380,7 +1380,7 @@ void Ewald::slabcorr_groups(int groupbit_A, int groupbit_B, int AA_flag)
 
   double *q = atom->q;
   double **x = atom->x;
-  double zprd = domain->zprd;
+  double zprd_slab = domain->zprd*slab_volfactor;
   int *mask = atom->mask;
   int nlocal = atom->nlocal;
 
@@ -1436,7 +1436,7 @@ void Ewald::slabcorr_groups(int groupbit_A, int groupbit_B, int AA_flag)
   const double efact = qscale * MY_2PI/volume;
 
   e2group += efact * (dipole_A*dipole_B - 0.5*(qsum_A*dipole_r2_B +
-    qsum_B*dipole_r2_A) - qsum_A*qsum_B*zprd*zprd/12.0);
+    qsum_B*dipole_r2_A) - qsum_A*qsum_B*zprd_slab*zprd_slab/12.0);
 
   // add on force corrections
 
diff --git a/src/KSPACE/ewald_disp.cpp b/src/KSPACE/ewald_disp.cpp
index cff419de76..3621b65058 100644
--- a/src/KSPACE/ewald_disp.cpp
+++ b/src/KSPACE/ewald_disp.cpp
@@ -1426,7 +1426,7 @@ void EwaldDisp::compute_slabcorr()
 
   double *q = atom->q;
   double **x = atom->x;
-  double zprd = domain->zprd;
+  double zprd_slab = domain->zprd*slab_volfactor;
   int nlocal = atom->nlocal;
 
   double dipole = 0.0;
@@ -1465,7 +1465,7 @@ void EwaldDisp::compute_slabcorr()
   // compute corrections
 
   const double e_slabcorr = MY_2PI*(dipole_all*dipole_all -
-    qsum*dipole_r2 - qsum*qsum*zprd*zprd/12.0)/volume;
+    qsum*dipole_r2 - qsum*qsum*zprd_slab*zprd_slab/12.0)/volume;
   const double qscale = force->qqrd2e * scale;
 
   if (eflag_global) energy += qscale * e_slabcorr;
@@ -1476,7 +1476,7 @@ void EwaldDisp::compute_slabcorr()
     double efact = qscale * MY_2PI/volume;
     for (int i = 0; i < nlocal; i++)
       eatom[i] += efact * q[i]*(x[i][2]*dipole_all - 0.5*(dipole_r2 +
-        qsum*x[i][2]*x[i][2]) - qsum*zprd*zprd/12.0);
+        qsum*x[i][2]*x[i][2]) - qsum*zprd_slab*zprd_slab/12.0);
   }
 
   // add on force corrections
diff --git a/src/KSPACE/pppm.cpp b/src/KSPACE/pppm.cpp
index e94193759f..b50c1f358c 100644
--- a/src/KSPACE/pppm.cpp
+++ b/src/KSPACE/pppm.cpp
@@ -2915,7 +2915,7 @@ void PPPM::slabcorr()
 
   double *q = atom->q;
   double **x = atom->x;
-  double zprd = domain->zprd;
+  double zprd_slab = domain->zprd*slab_volfactor;
   int nlocal = atom->nlocal;
 
   double dipole = 0.0;
@@ -2944,7 +2944,7 @@ void PPPM::slabcorr()
   // compute corrections
 
   const double e_slabcorr = MY_2PI*(dipole_all*dipole_all -
-    qsum*dipole_r2 - qsum*qsum*zprd*zprd/12.0)/volume;
+    qsum*dipole_r2 - qsum*qsum*zprd_slab*zprd_slab/12.0)/volume;
   const double qscale = qqrd2e * scale;
 
   if (eflag_global) energy += qscale * e_slabcorr;
@@ -2955,7 +2955,7 @@ void PPPM::slabcorr()
     double efact = qscale * MY_2PI/volume;
     for (int i = 0; i < nlocal; i++)
       eatom[i] += efact * q[i]*(x[i][2]*dipole_all - 0.5*(dipole_r2 +
-        qsum*x[i][2]*x[i][2]) - qsum*zprd*zprd/12.0);
+        qsum*x[i][2]*x[i][2]) - qsum*zprd_slab*zprd_slab/12.0);
   }
 
   // add on force corrections
@@ -3431,7 +3431,7 @@ void PPPM::slabcorr_groups(int groupbit_A, int groupbit_B, int AA_flag)
 
   double *q = atom->q;
   double **x = atom->x;
-  double zprd = domain->zprd;
+  double zprd_slab = domain->zprd*slab_volfactor;
   int *mask = atom->mask;
   int nlocal = atom->nlocal;
 
@@ -3487,7 +3487,7 @@ void PPPM::slabcorr_groups(int groupbit_A, int groupbit_B, int AA_flag)
   const double efact = qscale * MY_2PI/volume;
 
   e2group += efact * (dipole_A*dipole_B - 0.5*(qsum_A*dipole_r2_B +
-    qsum_B*dipole_r2_A) - qsum_A*qsum_B*zprd*zprd/12.0);
+    qsum_B*dipole_r2_A) - qsum_A*qsum_B*zprd_slab*zprd_slab/12.0);
 
   // add on force corrections
 
diff --git a/src/KSPACE/pppm_cg.cpp b/src/KSPACE/pppm_cg.cpp
index 077eb9f3f4..6697c69985 100644
--- a/src/KSPACE/pppm_cg.cpp
+++ b/src/KSPACE/pppm_cg.cpp
@@ -595,7 +595,7 @@ void PPPMCG::slabcorr()
 
   const double * const q = atom->q;
   const double * const * const x = atom->x;
-  const double zprd = domain->zprd;
+  const double zprd_slab = domain->zprd*slab_volfactor;
   double dipole = 0.0;
 
 
@@ -629,7 +629,7 @@ void PPPMCG::slabcorr()
   // compute corrections
 
   const double e_slabcorr = MY_2PI*(dipole_all*dipole_all -
-    qsum*dipole_r2 - qsum*qsum*zprd*zprd/12.0)/volume;
+    qsum*dipole_r2 - qsum*qsum*zprd_slab*zprd_slab/12.0)/volume;
   const double qscale = qqrd2e * scale;
 
   if (eflag_global) energy += qscale * e_slabcorr;
@@ -641,7 +641,7 @@ void PPPMCG::slabcorr()
     for (j = 0; j < num_charged; j++) {
       i = is_charged[j];
       eatom[i] += efact * q[i]*(x[i][2]*dipole_all - 0.5*(dipole_r2 +
-        qsum*x[i][2]*x[i][2]) - qsum*zprd*zprd/12.0);
+        qsum*x[i][2]*x[i][2]) - qsum*zprd_slab*zprd_slab/12.0);
     }
   }
 
diff --git a/src/KSPACE/pppm_disp.cpp b/src/KSPACE/pppm_disp.cpp
index 7377ec6f39..f0f17ed927 100644
--- a/src/KSPACE/pppm_disp.cpp
+++ b/src/KSPACE/pppm_disp.cpp
@@ -8110,7 +8110,7 @@ void PPPMDisp::slabcorr(int /*eflag*/)
 
   double *q = atom->q;
   double **x = atom->x;
-  double zprd = domain->zprd;
+  double zprd_slab = domain->zprd*slab_volfactor;
   int nlocal = atom->nlocal;
 
   double dipole = 0.0;
@@ -8139,7 +8139,7 @@ void PPPMDisp::slabcorr(int /*eflag*/)
   // compute corrections
 
   const double e_slabcorr = MY_2PI*(dipole_all*dipole_all -
-    qsum*dipole_r2 - qsum*qsum*zprd*zprd/12.0)/volume;
+    qsum*dipole_r2 - qsum*qsum*zprd_slab*zprd_slab/12.0)/volume;
   const double qscale = force->qqrd2e * scale;
 
   if (eflag_global) energy_1 += qscale * e_slabcorr;
@@ -8150,7 +8150,7 @@ void PPPMDisp::slabcorr(int /*eflag*/)
     double efact = qscale * MY_2PI/volume;
     for (int i = 0; i < nlocal; i++)
       eatom[i] += efact * q[i]*(x[i][2]*dipole_all - 0.5*(dipole_r2 +
-        qsum*x[i][2]*x[i][2]) - qsum*zprd*zprd/12.0);
+        qsum*x[i][2]*x[i][2]) - qsum*zprd_slab*zprd_slab/12.0);
   }
 
   // add on force corrections
diff --git a/src/KSPACE/pppm_disp_tip4p.cpp b/src/KSPACE/pppm_disp_tip4p.cpp
index 9ebc32ad05..92b811984c 100644
--- a/src/KSPACE/pppm_disp_tip4p.cpp
+++ b/src/KSPACE/pppm_disp_tip4p.cpp
@@ -498,7 +498,7 @@ void PPPMDispTIP4P::slabcorr(int /*eflag*/)
 
   double *q = atom->q;
   double **x = atom->x;
-  double zprd = domain->zprd;
+  double zprd_slab = domain->zprd*slab_volfactor;
   int nlocal = atom->nlocal;
   int *type = atom->type;
   double *xi, xM[3]; int iH1, iH2;  //for TIP4P virtual site
@@ -534,7 +534,7 @@ void PPPMDispTIP4P::slabcorr(int /*eflag*/)
   // compute corrections
 
   const double e_slabcorr = MY_2PI*(dipole_all*dipole_all -
-    qsum*dipole_r2 - qsum*qsum*zprd*zprd/12.0)/volume;
+    qsum*dipole_r2 - qsum*qsum*zprd_slab*zprd_slab/12.0)/volume;
   const double qscale = force->qqrd2e * scale;
 
   if (eflag_global) energy_1 += qscale * e_slabcorr;
@@ -545,7 +545,7 @@ void PPPMDispTIP4P::slabcorr(int /*eflag*/)
     double efact = qscale * MY_2PI/volume;
     for (int i = 0; i < nlocal; i++)
       eatom[i] += efact * q[i]*(x[i][2]*dipole_all - 0.5*(dipole_r2 +
-        qsum*x[i][2]*x[i][2]) - qsum*zprd*zprd/12.0);
+        qsum*x[i][2]*x[i][2]) - qsum*zprd_slab*zprd_slab/12.0);
   }
 
   // add on force corrections
diff --git a/src/KSPACE/pppm_tip4p.cpp b/src/KSPACE/pppm_tip4p.cpp
index e9d72bcefe..490c092004 100644
--- a/src/KSPACE/pppm_tip4p.cpp
+++ b/src/KSPACE/pppm_tip4p.cpp
@@ -490,7 +490,7 @@ void PPPMTIP4P::slabcorr()
 
   double *q = atom->q;
   double **x = atom->x;
-  double zprd = domain->zprd;
+  double zprd_slab = domain->zprd*slab_volfactor;
   int nlocal = atom->nlocal;
   int *type = atom->type;
   double *xi, xM[3]; int iH1, iH2;  //for TIP4P virtual site
@@ -526,7 +526,7 @@ void PPPMTIP4P::slabcorr()
   // compute corrections
 
   const double e_slabcorr = MY_2PI*(dipole_all*dipole_all -
-    qsum*dipole_r2 - qsum*qsum*zprd*zprd/12.0)/volume;
+    qsum*dipole_r2 - qsum*qsum*zprd_slab*zprd_slab/12.0)/volume;
   const double qscale = force->qqrd2e * scale;
 
   if (eflag_global) energy_1 += qscale * e_slabcorr;
@@ -537,7 +537,7 @@ void PPPMTIP4P::slabcorr()
     double efact = qscale * MY_2PI/volume;
     for (int i = 0; i < nlocal; i++)
       eatom[i] += efact * q[i]*(x[i][2]*dipole_all - 0.5*(dipole_r2 +
-        qsum*x[i][2]*x[i][2]) - qsum*zprd*zprd/12.0);
+        qsum*x[i][2]*x[i][2]) - qsum*zprd_slab*zprd_slab/12.0);
   }
 
   // add on force corrections

From 9b3c8c36bdcd2ee727b3648a5b5f1664e43a4f30 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 14 Oct 2022 21:35:16 -0400
Subject: [PATCH 181/488] update version

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

diff --git a/doc/utils/requirements.txt b/doc/utils/requirements.txt
index 6f74a87b86..9483d5c139 100644
--- a/doc/utils/requirements.txt
+++ b/doc/utils/requirements.txt
@@ -1,5 +1,5 @@
 Sphinx==5.2.3
-sphinxcontrib-spelling==7.6.0
+sphinxcontrib-spelling==7.6.1
 git+https://github.com/akohlmey/sphinx-fortran@parallel-read
 sphinx_tabs==3.4.1
 breathe==4.34.0

From 91e56444ce63adf631a5ee23e232afdfa4e365c7 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 17 Oct 2022 17:56:27 -0400
Subject: [PATCH 182/488] add CMake check that will refuse compilation of unit
 tests or skip tests

This is mainly because the default compilers on RHEL/CentOS 7.x are
not sufficient to compile googletest. Also some Fortran module test
requires a working F90 module and others are more recent Fortran compiler.
---
 doc/src/Build_development.rst   | 10 ++++++++++
 unittest/CMakeLists.txt         |  6 ++++++
 unittest/fortran/CMakeLists.txt | 30 ++++++++++++++++++++++--------
 3 files changed, 38 insertions(+), 8 deletions(-)

diff --git a/doc/src/Build_development.rst b/doc/src/Build_development.rst
index 66e12a0d69..a5deca4a39 100644
--- a/doc/src/Build_development.rst
+++ b/doc/src/Build_development.rst
@@ -147,6 +147,16 @@ compile and will download and compile a specific recent version of the
 `Googletest <https://github.com/google/googletest/>`_ C++ test framework
 for implementing the tests.
 
+.. admonition:: Software version requirements for testing
+   :class: note
+
+   The compiler and library version requirements for the testing
+   framework are more strict than for the main part of LAMMPS.  For
+   example the default GNU C++ and Fortran compilers of RHEL/CentOS 7.x
+   (version 4.8.x) are not sufficient.  The CMake configuration will try
+   to detect compatible versions and either skip incompatible tests or
+   stop with an error.
+
 After compilation is complete, the unit testing is started in the build
 folder using the ``ctest`` command, which is part of the CMake software.
 The output of this command will be looking something like this::
diff --git a/unittest/CMakeLists.txt b/unittest/CMakeLists.txt
index 28b3e1c1cd..9819a53e10 100644
--- a/unittest/CMakeLists.txt
+++ b/unittest/CMakeLists.txt
@@ -4,6 +4,12 @@
 # Created by Axel Kohlmeyer and Richard Berger
 ########################################
 # download and build googletest framework
+
+# cannot compile googletest anymore with the default GCC on RHEL 7.x
+if((CMAKE_CXX_COMPILER_ID STREQUAL "GNU") AND (CMAKE_CXX_COMPILER_VERSION VERSION_LESS 6.0))
+  message(FATAL_ERROR "Need GNU C++ compiler version 6.x or later for unit testing")
+endif()
+
 message(STATUS "Downloading and building googletest framework")
 set(GTEST_URL "https://github.com/google/googletest/archive/release-1.12.1.tar.gz" CACHE STRING "URL of googletest source")
 set(GTEST_MD5 "e82199374acdfda3f425331028eb4e2a" CACHE STRING "MD5 sum for googletest source")
diff --git a/unittest/fortran/CMakeLists.txt b/unittest/fortran/CMakeLists.txt
index 047dcf3207..d7faa9f4e2 100644
--- a/unittest/fortran/CMakeLists.txt
+++ b/unittest/fortran/CMakeLists.txt
@@ -6,31 +6,45 @@ endif()
 
 include(CheckLanguage)
 check_language(Fortran)
-if(NOT CMAKE_Fortran_COMPILER_ID)
-  message(STATUS "Skipping Tests for the LAMMPS Fortran Module: cannot identify Fortran compiler")
-  return()
-endif()
 
 if(CMAKE_Fortran_COMPILER)
   enable_language(C)
   enable_language(Fortran)
+  if(NOT CMAKE_Fortran_COMPILER_ID)
+    message(STATUS "Skipping Tests for the LAMMPS Fortran Module: cannot identify Fortran compiler")
+    return()
+  endif()
+  # GNU Fortran 4.8.x on RHEL/CentOS 7.x is not sufficient to compile the Fortran module
+  if((CMAKE_Fortran_COMPILER_ID STREQUAL "GNU") AND (CMAKE_Fortran_COMPILER_VERSION VERSION_LESS 6.0))
+    message(FATAL_ERROR "Need GNU Fortran compiler version 6.x or later for unit testing")
+  endif()
+
   get_filename_component(LAMMPS_FORTRAN_MODULE ${LAMMPS_SOURCE_DIR}/../fortran/lammps.f90 ABSOLUTE)
   if(BUILD_MPI)
     find_package(MPI REQUIRED)
-    if((NOT MPI_Fortran) OR (NOT MPI_Fortran_HAVE_F77_HEADER) OR (NOT MPI_Fortran_HAVE_F90_MODULE))
+    if((NOT MPI_Fortran_FOUND) OR (NOT MPI_Fortran_HAVE_F77_HEADER))
       message(STATUS "Skipping Tests for the LAMMPS Fortran Module: no MPI support for Fortran")
       return()
     endif()
   else()
     add_library(fmpi_stubs STATIC mpi_stubs.f90)
+    get_filename_component(_tmp_fc ${CMAKE_Fortran_COMPILER} NAME)
+    if (_tmp_fc STREQUAL "flang")
+      target_link_libraries(fmpi_stubs PUBLIC gfortran)
+    endif()
     add_library(MPI::MPI_Fortran ALIAS fmpi_stubs)
   endif()
 
   add_library(flammps STATIC ${LAMMPS_FORTRAN_MODULE})
 
-  add_executable(test_fortran_create wrap_create.cpp test_fortran_create.f90)
-  target_link_libraries(test_fortran_create PRIVATE flammps lammps MPI::MPI_Fortran GTest::GTestMain)
-  add_test(NAME FortranOpen COMMAND test_fortran_create)
+  if(MPI_Fortran_HAVE_F90_MODULE)
+    add_executable(test_fortran_create wrap_create.cpp test_fortran_create.f90)
+    target_link_libraries(test_fortran_create PRIVATE flammps lammps MPI::MPI_Fortran GTest::GTestMain)
+    target_include_directories(test_fortran_create PRIVATE "${LAMMPS_SOURCE_DIR}/../fortran")
+    add_test(NAME FortranOpen COMMAND test_fortran_create)
+  else()
+    message(STATUS "Skipping FortranOpen test since no working F90 MPI module was found")
+  endif()
 
   add_executable(test_fortran_commands wrap_commands.cpp test_fortran_commands.f90)
   target_link_libraries(test_fortran_commands PRIVATE flammps lammps MPI::MPI_Fortran GTest::GTestMain)

From 9b7c445a15a718ab1a31feba42492bbeaf23e483 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 19 Oct 2022 14:32:38 -0400
Subject: [PATCH 183/488] include non-buffered flag

---
 src/lammps.cpp | 17 ++++++++++++++++-
 1 file changed, 16 insertions(+), 1 deletion(-)

diff --git a/src/lammps.cpp b/src/lammps.cpp
index c74983be43..0c4d11fed7 100644
--- a/src/lammps.cpp
+++ b/src/lammps.cpp
@@ -200,6 +200,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
   int citelogfile = CiteMe::VERBOSE;
   char *citefile = nullptr;
   int helpflag = 0;
+  int nonbufflag = 0;
 
   suffix = suffix2 = suffixp = nullptr;
   suffix_enable = 0;
@@ -302,6 +303,11 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
       citeflag = 0;
       iarg++;
 
+    } else if (strcmp(arg[iarg],"-nonbuf") == 0 ||
+               strcmp(arg[iarg],"-nb") == 0) {
+      nonbufflag = 1;
+      iarg++;
+
     } else if (strcmp(arg[iarg],"-package") == 0 ||
                strcmp(arg[iarg],"-pk") == 0) {
       if (iarg+2 > narg)
@@ -587,6 +593,15 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
       }
     }
 
+    // make all screen and logfile output unbuffered for debugging crashes
+
+    if (nonbufflag) {
+      if (universe->uscreen) setbuf(universe->uscreen, nullptr);
+      if (universe->ulogfile) setbuf(universe->ulogfile, nullptr);
+      if (screen) setbuf(screen, nullptr);
+      if (logfile) setbuf(logfile, nullptr);
+    }
+
     // screen and logfile messages for universe and world
 
     if ((universe->me == 0) && (!helpflag)) {
@@ -1173,6 +1188,7 @@ void _noopt LAMMPS::help()
           "-mpicolor color             : which exe in a multi-exe mpirun cmd (-m)\n"
           "-cite                       : select citation reminder style (-c)\n"
           "-nocite                     : disable citation reminder (-nc)\n"
+          "-nonbuf                     : disable screen/logfile buffering (-nb)\n"
           "-package style ...          : invoke package command (-pk)\n"
           "-partition size1 size2 ...  : assign partition sizes (-p)\n"
           "-plog basename              : basename for partition logs (-pl)\n"
@@ -1187,7 +1203,6 @@ void _noopt LAMMPS::help()
           "-var varname value          : set index style variable (-v)\n\n",
           exename);
 
-
   print_config(fp);
   fprintf(fp,"List of individual style options included in this LAMMPS executable\n\n");
 

From 19b84f7cbd5dd7325ebe9efb4e008cf0acd65c80 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 19 Oct 2022 14:36:23 -0400
Subject: [PATCH 184/488] delete atomfile variables when using the clear
 command

---
 src/lammps.cpp   |  4 ++++
 src/variable.cpp | 12 ++++++++++++
 src/variable.h   |  1 +
 3 files changed, 17 insertions(+)

diff --git a/src/lammps.cpp b/src/lammps.cpp
index 0c4d11fed7..68c31e5b57 100644
--- a/src/lammps.cpp
+++ b/src/lammps.cpp
@@ -49,6 +49,7 @@
 #include "timer.h"
 #include "universe.h"
 #include "update.h"
+#include "variable.h"
 #include "version.h"
 
 #if defined(LMP_PLUGIN)
@@ -952,6 +953,9 @@ void LAMMPS::destroy()
   delete output;
   output = nullptr;
 
+  // undefine atomfile variables because they use a fix for backing storage
+  input->variable->purge_atomfile();
+
   delete modify;          // modify must come after output, force, update
                           //   since they delete fixes
   modify = nullptr;
diff --git a/src/variable.cpp b/src/variable.cpp
index 84ab0d69ae..5f47b719fd 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -809,6 +809,18 @@ void Variable::set_arrays(int /*i*/)
       reader[i]->fixstore->vstore[i] = 0.0;
 }
 
+/* ----------------------------------------------------------------------
+   delete all atomfile style variables.
+   must scan list in reverse since remove() will compact list.
+   called from LAMMPS::destroy()
+------------------------------------------------------------------------- */
+
+void Variable::purge_atomfile()
+{
+  for (int i = nvar-1; i >= 0; --i)
+    if (style[i] == ATOMFILE) remove(i);
+}
+
 /* ----------------------------------------------------------------------
    called by python command in input script
    simply pass input script line args to Python class
diff --git a/src/variable.h b/src/variable.h
index 52632ba6ce..563ae0bb5a 100644
--- a/src/variable.h
+++ b/src/variable.h
@@ -34,6 +34,7 @@ class Variable : protected Pointers {
   int find(const char *);
   void set_arrays(int);
   void python_command(int, char **);
+  void purge_atomfile();
 
   int equalstyle(int);
   int atomstyle(int);

From 2e9d8e1ccbf0e3373c1072cec3d9621420bd025b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 19 Oct 2022 14:38:12 -0400
Subject: [PATCH 185/488] preserve pair/only package setting during clear
 command

---
 src/input.cpp  |  2 +-
 src/lammps.cpp | 28 ++++++++++++++++++----------
 2 files changed, 19 insertions(+), 11 deletions(-)

diff --git a/src/input.cpp b/src/input.cpp
index a28bd48296..f80b6a6f96 100644
--- a/src/input.cpp
+++ b/src/input.cpp
@@ -795,7 +795,7 @@ int Input::execute_command()
   // try suffixed version first
 
   std::string mycmd = command;
-  if (lmp->suffix_enable) {
+  if (lmp->suffix_enable && lmp->suffix) {
     mycmd = command + std::string("/") + lmp->suffix;
     if (command_map->find(mycmd) == command_map->end()) {
       if (lmp->suffix2) {
diff --git a/src/lammps.cpp b/src/lammps.cpp
index 68c31e5b57..3c4c4115b1 100644
--- a/src/lammps.cpp
+++ b/src/lammps.cpp
@@ -420,8 +420,8 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
                strcmp(arg[iarg],"-sf") == 0) {
       if (iarg+2 > narg)
         error->universe_all(FLERR,"Invalid command-line argument");
-      delete [] suffix;
-      delete [] suffix2;
+      delete[] suffix;
+      delete[] suffix2;
       suffix = suffix2 = nullptr;
       suffix_enable = 1;
       // hybrid option to set fall-back for suffix2
@@ -453,8 +453,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
   // sum of procs in all worlds must equal total # of procs
 
   if (!universe->consistent())
-    error->universe_all(FLERR,"Processor partitions do not match "
-                        "number of allocated processors");
+    error->universe_all(FLERR,"Processor partitions do not match number of allocated processors");
 
   // universe cannot use stdin for input file
 
@@ -523,10 +522,15 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
       else infile = fopen(arg[inflag],"r");
       if (infile == nullptr)
         error->one(FLERR,"Cannot open input script {}: {}", arg[inflag], utils::getsyserror());
-    }
+      if (!helpflag)
+        utils::logmesg(this,fmt::format("LAMMPS ({}{})\n",version,UPDATE_STRING));
 
-    if ((universe->me == 0) && !helpflag)
-      utils::logmesg(this,fmt::format("LAMMPS ({}{})\n",version,UPDATE_STRING));
+     // warn against using I/O redirection in parallel runs
+      if ((inflag == 0) && (universe->nprocs > 1))
+        error->warning(FLERR, "Using I/O redirection is unreliable with parallel runs. "
+                       "Better use -in switch to read input file.");
+      utils::flush_buffers(this);
+    }
 
   // universe is one or more worlds, as setup by partition switch
   // split universe communicator into separate world communicators
@@ -774,9 +778,9 @@ LAMMPS::~LAMMPS()
 
   delete python;
   delete kokkos;
-  delete [] suffix;
-  delete [] suffix2;
-  delete [] suffixp;
+  delete[] suffix;
+  delete[] suffix2;
+  delete[] suffixp;
 
   // free the MPI comm created by -mpi command-line arg processed in constructor
   // it was passed to universe as if original universe world
@@ -869,6 +873,7 @@ void LAMMPS::post_create()
   // check that GPU, INTEL, OPENMP fixes were compiled with LAMMPS
 
   if (suffix_enable) {
+    if (suffixp) suffix = suffixp;
 
     if (strcmp(suffix,"gpu") == 0 && !modify->check_package("GPU"))
       error->all(FLERR,"Using suffix gpu without GPU package installed");
@@ -889,11 +894,13 @@ void LAMMPS::post_create()
       if (strcmp(suffix2,"intel") == 0) input->one("package intel 1");
       if (strcmp(suffix2,"omp") == 0) input->one("package omp 0");
     }
+    if (suffixp) suffix = nullptr;
   }
 
   // invoke any command-line package commands
 
   if (num_package) {
+    if (suffixp) suffix = suffixp;
     std::string str;
     for (int i = 0; i < num_package; i++) {
       str = "package";
@@ -903,6 +910,7 @@ void LAMMPS::post_create()
       }
       input->one(str);
     }
+    if (suffixp) suffix = nullptr;
   }
 }
 

From 7065462faf6cde66993ab9a8e7a481f239e1b191 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 21 Oct 2022 09:28:15 -0400
Subject: [PATCH 186/488] add md5sums for plumed 2.7.5 and 2.8.1, update
 default version to 2.8.1

---
 cmake/Modules/Packages/PLUMED.cmake | 4 ++--
 lib/plumed/Install.py               | 4 +++-
 2 files changed, 5 insertions(+), 3 deletions(-)

diff --git a/cmake/Modules/Packages/PLUMED.cmake b/cmake/Modules/Packages/PLUMED.cmake
index 1b660a2cc8..9f7cf705cb 100644
--- a/cmake/Modules/Packages/PLUMED.cmake
+++ b/cmake/Modules/Packages/PLUMED.cmake
@@ -54,8 +54,8 @@ if(DOWNLOAD_PLUMED)
     set(PLUMED_BUILD_BYPRODUCTS "<INSTALL_DIR>/lib/libplumedWrapper.a")
   endif()
 
-  set(PLUMED_URL "https://github.com/plumed/plumed2/releases/download/v2.7.4/plumed-src-2.7.4.tgz" CACHE STRING "URL for PLUMED tarball")
-  set(PLUMED_MD5 "858e0b6aed173748fc85b6bc8a9dcb3e" CACHE STRING "MD5 checksum of PLUMED tarball")
+  set(PLUMED_URL "https://github.com/plumed/plumed2/releases/download/v2.8.1/plumed-src-2.8.1.tgz" CACHE STRING "URL for PLUMED tarball")
+  set(PLUMED_MD5 "6bfe72ebdae63dc38a9ca27d9b0e08f8" CACHE STRING "MD5 checksum of PLUMED tarball")
 
   mark_as_advanced(PLUMED_URL)
   mark_as_advanced(PLUMED_MD5)
diff --git a/lib/plumed/Install.py b/lib/plumed/Install.py
index 772f09ca51..bb3a158bd4 100644
--- a/lib/plumed/Install.py
+++ b/lib/plumed/Install.py
@@ -17,7 +17,7 @@ parser = ArgumentParser(prog='Install.py',
 
 # settings
 
-version = "2.7.4"
+version = "2.8.1"
 mode = "static"
 
 # help message
@@ -58,7 +58,9 @@ checksums = { \
         '2.7.2' : 'cfa0b4dd90a81c25d3302e8d97bfeaea', \
         '2.7.3' : 'f00cc82edfefe6bb3df934911dbe32fb', \
         '2.7.4' : 'f858e0b6aed173748fc85b6bc8a9dcb3', \
+        '2.7.5' : '2aca1986d6c1ca3ba7e9eb51b1102792', \
         '2.8.0' : '489b23daba70da78cf0506cbc31689c6', \
+        '2.8.1' : '6bfe72ebdae63dc38a9ca27d9b0e08f8', \
         }
 
 # parse and process arguments

From 3de7534b845e0ce325d5be31c8f51bbdd377d274 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 21 Oct 2022 09:28:46 -0400
Subject: [PATCH 187/488] try to make more portable (in case this ever gets
 ported to windows)

---
 cmake/Modules/Packages/PLUMED.cmake | 16 ++++++++--------
 1 file changed, 8 insertions(+), 8 deletions(-)

diff --git a/cmake/Modules/Packages/PLUMED.cmake b/cmake/Modules/Packages/PLUMED.cmake
index 9f7cf705cb..0ecbe5ddad 100644
--- a/cmake/Modules/Packages/PLUMED.cmake
+++ b/cmake/Modules/Packages/PLUMED.cmake
@@ -47,11 +47,11 @@ if(DOWNLOAD_PLUMED)
   endif()
   message(STATUS "PLUMED download requested - we will build our own")
   if(PLUMED_MODE STREQUAL "STATIC")
-    set(PLUMED_BUILD_BYPRODUCTS "<INSTALL_DIR>/lib/libplumed.a")
+    set(PLUMED_BUILD_BYPRODUCTS "<INSTALL_DIR>/lib/${CMAKE_STATIC_LIBRARY_PREFIX}plumed${CMAKE_STATIC_LIBRARY_SUFFIX}")
   elseif(PLUMED_MODE STREQUAL "SHARED")
-    set(PLUMED_BUILD_BYPRODUCTS "<INSTALL_DIR>/lib/libplumed${CMAKE_SHARED_LIBRARY_SUFFIX};<INSTALL_DIR>/lib/libplumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX}")
+    set(PLUMED_BUILD_BYPRODUCTS "<INSTALL_DIR>/lib/${CMAKE_SHARED_LIBRARY_PREFIX}plumed${CMAKE_SHARED_LIBRARY_SUFFIX};<INSTALL_DIR>/lib/${CMAKE_SHARED_LIBRARY_PREFIX}plumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX}")
   elseif(PLUMED_MODE STREQUAL "RUNTIME")
-    set(PLUMED_BUILD_BYPRODUCTS "<INSTALL_DIR>/lib/libplumedWrapper.a")
+    set(PLUMED_BUILD_BYPRODUCTS "<INSTALL_DIR>/lib/${CMAKE_STATIC_LIBRARY_PREFIX}plumedWrapper${CMAKE_STATIC_LIBRARY_PREFIX}")
   endif()
 
   set(PLUMED_URL "https://github.com/plumed/plumed2/releases/download/v2.8.1/plumed-src-2.8.1.tgz" CACHE STRING "URL for PLUMED tarball")
@@ -78,12 +78,12 @@ if(DOWNLOAD_PLUMED)
   add_library(LAMMPS::PLUMED UNKNOWN IMPORTED)
   add_dependencies(LAMMPS::PLUMED plumed_build)
   if(PLUMED_MODE STREQUAL "STATIC")
-    set_target_properties(LAMMPS::PLUMED PROPERTIES IMPORTED_LOCATION ${INSTALL_DIR}/lib/libplumed.a INTERFACE_LINK_LIBRARIES "${PLUMED_LINK_LIBS};${CMAKE_DL_LIBS}")
+    set_target_properties(LAMMPS::PLUMED PROPERTIES IMPORTED_LOCATION ${INSTALL_DIR}/lib/${CMAKE_STATIC_LIBRARY_PREFIX}plumed.a INTERFACE_LINK_LIBRARIES "${PLUMED_LINK_LIBS};${CMAKE_DL_LIBS}")
   elseif(PLUMED_MODE STREQUAL "SHARED")
-    set_target_properties(LAMMPS::PLUMED PROPERTIES IMPORTED_LOCATION ${INSTALL_DIR}/lib/libplumed${CMAKE_SHARED_LIBRARY_SUFFIX} INTERFACE_LINK_LIBRARIES "${INSTALL_DIR}/lib/libplumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX};${CMAKE_DL_LIBS}")
+    set_target_properties(LAMMPS::PLUMED PROPERTIES IMPORTED_LOCATION ${INSTALL_DIR}/lib/${CMAKE_SHARED_LIBRARY_PREFIX}plumed${CMAKE_SHARED_LIBRARY_SUFFIX} INTERFACE_LINK_LIBRARIES "${INSTALL_DIR}/lib/${CMAKE_SHARED_LIBRARY_PREFIX}plumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX};${CMAKE_DL_LIBS}")
   elseif(PLUMED_MODE STREQUAL "RUNTIME")
-    set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_COMPILE_DEFINITIONS "__PLUMED_DEFAULT_KERNEL=${INSTALL_DIR}/lib/libplumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX}")
-    set_target_properties(LAMMPS::PLUMED PROPERTIES IMPORTED_LOCATION ${INSTALL_DIR}/lib/libplumedWrapper.a INTERFACE_LINK_LIBRARIES "${CMAKE_DL_LIBS}")
+    set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_COMPILE_DEFINITIONS "__PLUMED_DEFAULT_KERNEL=${INSTALL_DIR}/lib/${CMAKE_SHARED_LIBRARY_PREFIX}plumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX}")
+    set_target_properties(LAMMPS::PLUMED PROPERTIES IMPORTED_LOCATION ${INSTALL_DIR}/lib/${CMAKE_STATIC_LIBRARY_PREFIX}plumedWrapper${CMAKE_STATIC_LIBRARY_SUFFIX} INTERFACE_LINK_LIBRARIES "${CMAKE_DL_LIBS}")
   endif()
   set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_INCLUDE_DIRECTORIES ${INSTALL_DIR}/include)
   file(MAKE_DIRECTORY ${INSTALL_DIR}/include)
@@ -96,7 +96,7 @@ else()
   elseif(PLUMED_MODE STREQUAL "SHARED")
     include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.shared)
   elseif(PLUMED_MODE STREQUAL "RUNTIME")
-    set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_COMPILE_DEFINITIONS "__PLUMED_DEFAULT_KERNEL=${PLUMED_LIBDIR}/libplumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX}")
+    set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_COMPILE_DEFINITIONS "__PLUMED_DEFAULT_KERNEL=${PLUMED_LIBDIR}/${CMAKE_SHARED_LIBRARY_PREFIX}plumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX}")
     include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.runtime)
   endif()
   set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_LINK_LIBRARIES "${PLUMED_LOAD}")

From 0f7f0b5f86e9100bf863bab61a0b1be5f7da42b9 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 21 Oct 2022 11:25:13 -0400
Subject: [PATCH 188/488] find cythonize executable on recent FreeBSD versions

---
 cmake/Modules/FindCythonize.cmake | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/cmake/Modules/FindCythonize.cmake b/cmake/Modules/FindCythonize.cmake
index 2a4cc753e8..97f0304279 100644
--- a/cmake/Modules/FindCythonize.cmake
+++ b/cmake/Modules/FindCythonize.cmake
@@ -22,7 +22,7 @@ endif()
 if(Python_EXECUTABLE)
   get_filename_component(_python_path ${Python_EXECUTABLE} PATH)
   find_program(Cythonize_EXECUTABLE
-    NAMES cythonize3 cythonize cythonize.bat
+    NAMES cythonize-${Python_VERSION_MAJOR}.${Python_VERSION_MINOR} cythonize3 cythonize cythonize.bat
     HINTS ${_python_path})
 endif()
 

From 3a058f278d65c928f195ffa0e2b6a355196e1512 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 21 Oct 2022 15:31:41 -0400
Subject: [PATCH 189/488] Python support in ML-IAP requires NumPy. Check for it
 if CMake supports it.

---
 cmake/Modules/Packages/ML-IAP.cmake | 11 ++++++++++-
 1 file changed, 10 insertions(+), 1 deletion(-)

diff --git a/cmake/Modules/Packages/ML-IAP.cmake b/cmake/Modules/Packages/ML-IAP.cmake
index 63f91ba8d3..f6ce06c2af 100644
--- a/cmake/Modules/Packages/ML-IAP.cmake
+++ b/cmake/Modules/Packages/ML-IAP.cmake
@@ -2,7 +2,13 @@
 set(MLIAP_ENABLE_PYTHON_DEFAULT OFF)
 if(PKG_PYTHON)
   find_package(Cythonize QUIET)
-  if(Cythonize_FOUND)
+  if (CMAKE_VERSION VERSION_GREATER_EQUAL 3.14)
+    find_package(Python COMPONENTS NumPy QUIET)
+  else()
+    # assume we have NumPy
+    set(Python_NumPy_FOUND ON)
+  endif()
+  if(Cythonize_FOUND AND Python_NumPy_FOUND)
     set(MLIAP_ENABLE_PYTHON_DEFAULT ON)
   endif()
 endif()
@@ -11,6 +17,9 @@ option(MLIAP_ENABLE_PYTHON "Build ML-IAP package with Python support" ${MLIAP_EN
 
 if(MLIAP_ENABLE_PYTHON)
   find_package(Cythonize REQUIRED)
+  if (CMAKE_VERSION VERSION_GREATER_EQUAL 3.14)
+    find_package(Python COMPONENTS NumPy REQUIRED)
+  endif()
   if(NOT PKG_PYTHON)
     message(FATAL_ERROR "Must enable PYTHON package for including Python support in ML-IAP")
   endif()

From 550eedbb1f620bacc796e765142d406b4a683143 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 21 Oct 2022 15:52:26 -0400
Subject: [PATCH 190/488] make Linux behavior default for loading Python shared
 lib

This adds portability to platforms like FreeBSD
---
 python/lammps/mliap/__init__.py | 26 +++++++++++++++++++-------
 1 file changed, 19 insertions(+), 7 deletions(-)

diff --git a/python/lammps/mliap/__init__.py b/python/lammps/mliap/__init__.py
index 57fe97d803..2bcffdb851 100644
--- a/python/lammps/mliap/__init__.py
+++ b/python/lammps/mliap/__init__.py
@@ -4,15 +4,27 @@
 # try to improperly start up a new interpreter.
 import sysconfig
 import ctypes
-library = sysconfig.get_config_vars('INSTSONAME')[0]
+import platform
+import warnings
+
+py_ver = sysconfig.get_config_vars('VERSION')[0]
+OS_name = platform.system()
+
+if OS_name == "Darwin":
+    SHLIB_SUFFIX = '.dylib'
+    library = 'libpython' + py_ver + SHLIB_SUFFIX
+elif OS_name == "Windows":
+    SHLIB_SUFFIX = '.dll'
+    library = 'python' + py_ver + SHLIB_SUFFIX
+else:
+    SHLIB_SUFFIX = '.so'
+    library = 'libpython' + py_ver + SHLIB_SUFFIX
+
 try:
     pylib = ctypes.CDLL(library)
-except OSError as e:
-    if pylib.endswith(".a"):
-        pylib.strip(".a") + ".so"
-        pylib = ctypes.CDLL(library)
-    else:
-        raise e
+except Exception as e:
+    raise OSError("Unable to locate python shared library") from e
+
 if not pylib.Py_IsInitialized():
     raise RuntimeError("This interpreter is not compatible with python-based mliap for LAMMPS.")
 del sysconfig, ctypes, library, pylib

From 9b7cb8200cadf5e658806e94ff17761c4a6b1bf2 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 21 Oct 2022 18:37:16 -0400
Subject: [PATCH 191/488] small sphinx tweaks. require sphinx 5.2 or later.

---
 doc/Makefile                       | 2 +-
 doc/utils/sphinx-config/conf.py.in | 6 +-----
 2 files changed, 2 insertions(+), 6 deletions(-)

diff --git a/doc/Makefile b/doc/Makefile
index 4bbc252fb6..6929f3dbe0 100644
--- a/doc/Makefile
+++ b/doc/Makefile
@@ -47,7 +47,7 @@ SPHINXEXTRA = -E -j $(shell $(PYTHON) -c 'import multiprocessing;print(multiproc
 # we only want to use explicitly listed files.
 DOXYFILES      = $(shell sed -n -e 's/\#.*$$//' -e '/^ *INPUT \+=/,/^[A-Z_]\+ \+=/p' doxygen/Doxyfile.in | sed -e 's/@LAMMPS_SOURCE_DIR@/..\/src/g' -e 's/\\//g' -e 's/ \+/ /' -e 's/[A-Z_]\+ \+= *\(YES\|NO\|\)//') 
 
-.PHONY: help clean-all clean clean-spelling epub mobi rst html pdf spelling anchor_check style_check char_check xmlgen fasthtml
+.PHONY: help clean-all clean clean-spelling epub mobi html pdf spelling anchor_check style_check char_check xmlgen fasthtml
 
 # ------------------------------------------
 
diff --git a/doc/utils/sphinx-config/conf.py.in b/doc/utils/sphinx-config/conf.py.in
index 6b95da5a7e..87467da597 100644
--- a/doc/utils/sphinx-config/conf.py.in
+++ b/doc/utils/sphinx-config/conf.py.in
@@ -38,7 +38,7 @@ sys.path.append(os.path.join(LAMMPS_DOC_DIR, 'src', '_ext'))
 # -- General configuration ------------------------------------------------
 
 # If your documentation needs a minimal Sphinx version, state it here.
-#needs_sphinx = '1.0'
+needs_sphinx = '5.2.0'
 
 # Add any Sphinx extension module names here, as strings. They can be
 # extensions coming with Sphinx (named 'sphinx.ext.*') or your custom
@@ -53,10 +53,6 @@ extensions = [
     'tab_or_note',
     'breathe',
 ]
-# 2017-12-07: commented out, since this package is broken with Sphinx 16.x
-#             yet we can no longer use Sphinx 15.x, since that breaks with
-#             newer version of the multiprocessor module.
-#    'sphinxcontrib.images',
 
 images_config = {
   'default_image_width' : '25%',

From 5430c3b592794c2b564acda9cfdb2ede5e9d6217 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 21 Oct 2022 18:55:16 -0400
Subject: [PATCH 192/488] add workaround for missing links to fortran functions
 in sphinx output

---
 doc/Makefile | 16 +++++++++++-----
 1 file changed, 11 insertions(+), 5 deletions(-)

diff --git a/doc/Makefile b/doc/Makefile
index 6929f3dbe0..3a4a71bd54 100644
--- a/doc/Makefile
+++ b/doc/Makefile
@@ -38,10 +38,8 @@ endif
 # override settings for PIP commands
 # PIP_OPTIONS = --cert /etc/pki/ca-trust/extracted/openssl/ca-bundle.trust.crt --proxy http://proxy.mydomain.org
 
-#SPHINXEXTRA = -j $(shell $(PYTHON) -c 'import multiprocessing;print(multiprocessing.cpu_count())') $(shell test -f $(BUILDDIR)/doxygen/xml/run.stamp && printf -- "-E")
-
 # temporarily disable caching so that the hack for the sphinx-tabs extensions to get proper non-html output works
-SPHINXEXTRA = -E -j $(shell $(PYTHON) -c 'import multiprocessing;print(multiprocessing.cpu_count())')
+SPHINXEXTRA = -j $(shell $(PYTHON) -c 'import multiprocessing;print(multiprocessing.cpu_count())')
 
 # grab list of sources from doxygen config file.
 # we only want to use explicitly listed files.
@@ -89,6 +87,8 @@ html: xmlgen $(VENV) $(SPHINXCONFIG)/conf.py $(ANCHORCHECK) $(MATHJAX)
 	@$(MAKE) $(MFLAGS) -C graphviz all
 	@(\
 		. $(VENV)/bin/activate ; env PYTHONWARNINGS= \
+		sphinx-build -E $(SPHINXEXTRA) -b html -c $(SPHINXCONFIG) -d $(BUILDDIR)/doctrees $(RSTDIR) html ;\
+		touch $(RSTDIR)/Fortran.rst ;\
 		sphinx-build $(SPHINXEXTRA) -b html -c $(SPHINXCONFIG) -d $(BUILDDIR)/doctrees $(RSTDIR) html ;\
 		ln -sf Manual.html html/index.html;\
 		rm -f $(BUILDDIR)/doxygen/xml/run.stamp;\
@@ -114,7 +114,9 @@ fasthtml: xmlgen $(VENV) $(SPHINXCONFIG)/conf.py $(ANCHORCHECK) $(MATHJAX)
 	@mkdir -p fasthtml
 	@(\
 		. $(VENV)/bin/activate ; env PYTHONWARNINGS= \
-		sphinx-build -j 4 -b html -c $(SPHINXCONFIG) -d $(BUILDDIR)/fasthtml/doctrees $(RSTDIR) fasthtml ;\
+		sphinx-build $(SPHINXEXTRA) -b html -c $(SPHINXCONFIG) -d $(BUILDDIR)/fasthtml/doctrees $(RSTDIR) fasthtml ;\
+		touch $(RSTDIR)/Fortran.rst ;\
+		sphinx-build $(SPHINXEXTRA) -b html -c $(SPHINXCONFIG) -d $(BUILDDIR)/fasthtml/doctrees $(RSTDIR) fasthtml ;\
 		deactivate ;\
 	)
 	@rm -rf fasthtml/_sources
@@ -144,6 +146,8 @@ epub: xmlgen $(VENV) $(SPHINXCONFIG)/conf.py $(ANCHORCHECK)
 	@cp src/JPG/*.* epub/JPG
 	@(\
 		. $(VENV)/bin/activate ;\
+		sphinx-build -E $(SPHINXEXTRA) -b epub -c $(SPHINXCONFIG) -d $(BUILDDIR)/doctrees $(RSTDIR) epub ;\
+		touch $(RSTDIR)/Fortran.rst ;\
 		sphinx-build $(SPHINXEXTRA) -b epub -c $(SPHINXCONFIG) -d $(BUILDDIR)/doctrees $(RSTDIR) epub ;\
 		rm -f $(BUILDDIR)/doxygen/xml/run.stamp;\
 		deactivate ;\
@@ -163,7 +167,9 @@ pdf: xmlgen $(VENV) $(SPHINXCONFIG)/conf.py $(ANCHORCHECK)
 	@if [ "$(HAS_PDFLATEX)" == "NO" ] ; then echo "PDFLaTeX or latexmk were not found! Please check README for further instructions" 1>&2; exit 1; fi
 	@(\
 		. $(VENV)/bin/activate ; env PYTHONWARNINGS= \
-		sphinx-build $(SPHINXEXTRA) -b latex -c $(SPHINXCONFIG) -d $(BUILDDIR)/doctrees $(RSTDIR) latex ;\
+		sphinx-build -E $(SPHINXEXTRA) -b latex -c $(SPHINXCONFIG) -d $(BUILDDIR)/doctrees $(RSTDIR) latex ;\
+		touch $(RSTDIR)/Fortran.rst ;\
+		sphinx-build  $(SPHINXEXTRA) -b latex -c $(SPHINXCONFIG) -d $(BUILDDIR)/doctrees $(RSTDIR) latex ;\
 		rm -f $(BUILDDIR)/doxygen/xml/run.stamp;\
 		echo "############################################" ;\
 		rst_anchor_check src/*.rst ;\

From 036a1e47d227390ea0bb9567502cc61975723b05 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 22 Oct 2022 22:28:12 -0400
Subject: [PATCH 193/488] replace one more suffix

---
 cmake/Modules/Packages/PLUMED.cmake | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/cmake/Modules/Packages/PLUMED.cmake b/cmake/Modules/Packages/PLUMED.cmake
index 0ecbe5ddad..e0e4ff0dde 100644
--- a/cmake/Modules/Packages/PLUMED.cmake
+++ b/cmake/Modules/Packages/PLUMED.cmake
@@ -78,7 +78,7 @@ if(DOWNLOAD_PLUMED)
   add_library(LAMMPS::PLUMED UNKNOWN IMPORTED)
   add_dependencies(LAMMPS::PLUMED plumed_build)
   if(PLUMED_MODE STREQUAL "STATIC")
-    set_target_properties(LAMMPS::PLUMED PROPERTIES IMPORTED_LOCATION ${INSTALL_DIR}/lib/${CMAKE_STATIC_LIBRARY_PREFIX}plumed.a INTERFACE_LINK_LIBRARIES "${PLUMED_LINK_LIBS};${CMAKE_DL_LIBS}")
+    set_target_properties(LAMMPS::PLUMED PROPERTIES IMPORTED_LOCATION ${INSTALL_DIR}/lib/${CMAKE_STATIC_LIBRARY_PREFIX}plumed${CMAKE_STATIC_LIBRARY_SUFFIX} INTERFACE_LINK_LIBRARIES "${PLUMED_LINK_LIBS};${CMAKE_DL_LIBS}")
   elseif(PLUMED_MODE STREQUAL "SHARED")
     set_target_properties(LAMMPS::PLUMED PROPERTIES IMPORTED_LOCATION ${INSTALL_DIR}/lib/${CMAKE_SHARED_LIBRARY_PREFIX}plumed${CMAKE_SHARED_LIBRARY_SUFFIX} INTERFACE_LINK_LIBRARIES "${INSTALL_DIR}/lib/${CMAKE_SHARED_LIBRARY_PREFIX}plumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX};${CMAKE_DL_LIBS}")
   elseif(PLUMED_MODE STREQUAL "RUNTIME")

From c76da483fb349a6637c17e2f435ef4641ebfc2ba Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 22 Oct 2022 22:58:16 -0400
Subject: [PATCH 194/488] must bootstrap centos 7 from dockerhub now

---
 tools/singularity/centos7.def | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/tools/singularity/centos7.def b/tools/singularity/centos7.def
index f418dc8bf0..a5074b3b4b 100644
--- a/tools/singularity/centos7.def
+++ b/tools/singularity/centos7.def
@@ -1,5 +1,5 @@
-BootStrap: library
-From: centos:7
+BootStrap: docker
+From: library/centos:7
 
 %post
         yum -y install epel-release

From bc30304f72452883879fd846ef6be326cb354324 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 22 Oct 2022 23:01:47 -0400
Subject: [PATCH 195/488] update plumed package version to 2.8.1

---
 tools/singularity/centos7.def                  | 2 +-
 tools/singularity/centos8.def                  | 2 +-
 tools/singularity/fedora35_mingw.def           | 2 +-
 tools/singularity/fedora36_mingw.def           | 2 +-
 tools/singularity/rocky8.def                   | 2 +-
 tools/singularity/ubuntu18.04.def              | 2 +-
 tools/singularity/ubuntu18.04_amd_rocm.def     | 2 +-
 tools/singularity/ubuntu18.04_gpu.def          | 2 +-
 tools/singularity/ubuntu18.04_intel_opencl.def | 2 +-
 tools/singularity/ubuntu18.04_nvidia.def       | 2 +-
 tools/singularity/ubuntu20.04.def              | 2 +-
 tools/singularity/ubuntu20.04_amd_rocm.def     | 2 +-
 tools/singularity/ubuntu20.04_gpu.def          | 2 +-
 tools/singularity/ubuntu20.04_intel_opencl.def | 2 +-
 tools/singularity/ubuntu20.04_nvidia.def       | 2 +-
 tools/singularity/ubuntu20.04_oneapi.def       | 2 +-
 tools/singularity/ubuntu22.04.def              | 2 +-
 17 files changed, 17 insertions(+), 17 deletions(-)

diff --git a/tools/singularity/centos7.def b/tools/singularity/centos7.def
index a5074b3b4b..c0fe278e94 100644
--- a/tools/singularity/centos7.def
+++ b/tools/singularity/centos7.def
@@ -37,7 +37,7 @@ From: library/centos:7
         # manually install Plumed
         mkdir plumed
         cd plumed
-        version=2.7.3
+        version=2.8.1
         curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${version}/plumed-src-${version}.tgz
         tar -xzf plumed.tar.gz
         cd plumed-${version}
diff --git a/tools/singularity/centos8.def b/tools/singularity/centos8.def
index aa6d998d4e..7cb0c51a9e 100644
--- a/tools/singularity/centos8.def
+++ b/tools/singularity/centos8.def
@@ -42,7 +42,7 @@ From: centos:8
         # manually install Plumed
         mkdir plumed
         cd plumed
-        version=2.7.3
+        version=2.8.1
         curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${version}/plumed-src-${version}.tgz
         tar -xzf plumed.tar.gz
         cd plumed-${version}
diff --git a/tools/singularity/fedora35_mingw.def b/tools/singularity/fedora35_mingw.def
index c2108a378c..2661c77db4 100644
--- a/tools/singularity/fedora35_mingw.def
+++ b/tools/singularity/fedora35_mingw.def
@@ -49,7 +49,7 @@ From: fedora:35
         # manually install Plumed
         mkdir plumed
         cd plumed
-        version=2.7.3
+        version=2.8.1
         curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${version}/plumed-src-${version}.tgz
         tar -xzf plumed.tar.gz
         cd plumed-${version}
diff --git a/tools/singularity/fedora36_mingw.def b/tools/singularity/fedora36_mingw.def
index 79213e9e92..873b646e84 100644
--- a/tools/singularity/fedora36_mingw.def
+++ b/tools/singularity/fedora36_mingw.def
@@ -49,7 +49,7 @@ From: fedora:36
         # manually install Plumed
         mkdir plumed
         cd plumed
-        version=2.7.4
+        version=2.8.1
         curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${version}/plumed-src-${version}.tgz
         tar -xzf plumed.tar.gz
         cd plumed-${version}
diff --git a/tools/singularity/rocky8.def b/tools/singularity/rocky8.def
index 098fd2b868..0882bfd72b 100644
--- a/tools/singularity/rocky8.def
+++ b/tools/singularity/rocky8.def
@@ -43,7 +43,7 @@ From: rockylinux/rockylinux:8
         # manually install Plumed
         mkdir plumed
         cd plumed
-        version=2.7.3
+        version=2.8.1
         curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${version}/plumed-src-${version}.tgz
         tar -xzf plumed.tar.gz
         cd plumed-${version}
diff --git a/tools/singularity/ubuntu18.04.def b/tools/singularity/ubuntu18.04.def
index 456d3add56..4f8dd22c43 100644
--- a/tools/singularity/ubuntu18.04.def
+++ b/tools/singularity/ubuntu18.04.def
@@ -107,7 +107,7 @@ From: ubuntu:18.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.4
+    export PLUMED_PKG_VERSION=2.8.1
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu18.04_amd_rocm.def b/tools/singularity/ubuntu18.04_amd_rocm.def
index febdf1172e..721591c589 100644
--- a/tools/singularity/ubuntu18.04_amd_rocm.def
+++ b/tools/singularity/ubuntu18.04_amd_rocm.def
@@ -136,7 +136,7 @@ From: ubuntu:18.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.4
+    export PLUMED_PKG_VERSION=2.8.1
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu18.04_gpu.def b/tools/singularity/ubuntu18.04_gpu.def
index 90034285ff..d6947bb742 100644
--- a/tools/singularity/ubuntu18.04_gpu.def
+++ b/tools/singularity/ubuntu18.04_gpu.def
@@ -174,7 +174,7 @@ From: ubuntu:18.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.4
+    export PLUMED_PKG_VERSION=2.8.1
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu18.04_intel_opencl.def b/tools/singularity/ubuntu18.04_intel_opencl.def
index 1f7c136fac..a1df05fe0e 100644
--- a/tools/singularity/ubuntu18.04_intel_opencl.def
+++ b/tools/singularity/ubuntu18.04_intel_opencl.def
@@ -108,7 +108,7 @@ From: ubuntu:18.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.4
+    export PLUMED_PKG_VERSION=2.8.1
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu18.04_nvidia.def b/tools/singularity/ubuntu18.04_nvidia.def
index 1688b89709..7c0819a7ab 100644
--- a/tools/singularity/ubuntu18.04_nvidia.def
+++ b/tools/singularity/ubuntu18.04_nvidia.def
@@ -107,7 +107,7 @@ From: nvidia/cuda:11.6.2-devel-ubuntu18.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.4
+    export PLUMED_PKG_VERSION=2.8.1
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu20.04.def b/tools/singularity/ubuntu20.04.def
index 5665546eda..bed3d7dcc2 100644
--- a/tools/singularity/ubuntu20.04.def
+++ b/tools/singularity/ubuntu20.04.def
@@ -102,7 +102,7 @@ From: ubuntu:20.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.4
+    export PLUMED_PKG_VERSION=2.8.1
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu20.04_amd_rocm.def b/tools/singularity/ubuntu20.04_amd_rocm.def
index 6034014370..3e018363b2 100644
--- a/tools/singularity/ubuntu20.04_amd_rocm.def
+++ b/tools/singularity/ubuntu20.04_amd_rocm.def
@@ -123,7 +123,7 @@ From: ubuntu:20.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.4
+    export PLUMED_PKG_VERSION=2.8.1
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu20.04_gpu.def b/tools/singularity/ubuntu20.04_gpu.def
index f7bab1ee9d..9c9dea571d 100644
--- a/tools/singularity/ubuntu20.04_gpu.def
+++ b/tools/singularity/ubuntu20.04_gpu.def
@@ -161,7 +161,7 @@ From: ubuntu:20.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.4
+    export PLUMED_PKG_VERSION=2.8.1
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu20.04_intel_opencl.def b/tools/singularity/ubuntu20.04_intel_opencl.def
index c02d2cd3a4..96769516d4 100644
--- a/tools/singularity/ubuntu20.04_intel_opencl.def
+++ b/tools/singularity/ubuntu20.04_intel_opencl.def
@@ -101,7 +101,7 @@ From: ubuntu:20.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.4
+    export PLUMED_PKG_VERSION=2.8.1
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu20.04_nvidia.def b/tools/singularity/ubuntu20.04_nvidia.def
index a4cdccc49a..654b69f0b9 100644
--- a/tools/singularity/ubuntu20.04_nvidia.def
+++ b/tools/singularity/ubuntu20.04_nvidia.def
@@ -103,7 +103,7 @@ From: nvidia/cuda:11.6.2-devel-ubuntu20.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.4
+    export PLUMED_PKG_VERSION=2.8.1
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu20.04_oneapi.def b/tools/singularity/ubuntu20.04_oneapi.def
index a5d59efbc5..8b66d8d441 100644
--- a/tools/singularity/ubuntu20.04_oneapi.def
+++ b/tools/singularity/ubuntu20.04_oneapi.def
@@ -140,7 +140,7 @@ From: ubuntu:20.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.4
+    export PLUMED_PKG_VERSION=2.8.1
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu22.04.def b/tools/singularity/ubuntu22.04.def
index 62a24e81f3..07d094cbb4 100644
--- a/tools/singularity/ubuntu22.04.def
+++ b/tools/singularity/ubuntu22.04.def
@@ -102,7 +102,7 @@ From: ubuntu:22.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.4
+    export PLUMED_PKG_VERSION=2.8.1
 
     mkdir plumed
     cd plumed

From 5661703b304e8fb956846a06c08b85b1b980cf18 Mon Sep 17 00:00:00 2001
From: Christoph Scherer <christophscherer83@gmail.com>
Date: Sat, 22 Oct 2022 16:38:37 +0200
Subject: [PATCH 196/488] Update pair_threebody_table.cpp

Correcting for hard coded ntheta = 79 in the extreme case that theta is exactly equal to 180.0 degrees.
---
 src/MANYBODY/pair_threebody_table.cpp | 16 ++++++++--------
 1 file changed, 8 insertions(+), 8 deletions(-)

diff --git a/src/MANYBODY/pair_threebody_table.cpp b/src/MANYBODY/pair_threebody_table.cpp
index 2f4bc83f5a..a9479025c7 100644
--- a/src/MANYBODY/pair_threebody_table.cpp
+++ b/src/MANYBODY/pair_threebody_table.cpp
@@ -441,7 +441,7 @@ void PairThreebodyTable::read_table(Table *tb, char *file, char *keyword, bool s
 
   char *line = reader.find_section_start(keyword);
 
-  if (!line) { error->one(FLERR, "Did not find keyword in table file"); }
+  if (!line) error->one(FLERR, "Did not find keyword in table file");
 
   // read args on 2nd line of section
   // allocate table arrays for file values
@@ -699,25 +699,25 @@ void PairThreebodyTable::uf_lookup(Param *pm, double r12, double r13, double the
   // if it is a symmetric threebody interaction, less table entries are required
   if (pm->symmetric) {
     nr12 = (r12 - pm->mltable->rmin + 0.5 * dr - 0.00000001) / dr;
-    if (r12 == (pm->mltable->rmin - 0.5 * dr)) { nr12 = 0; }
+    if (r12 == (pm->mltable->rmin - 0.5 * dr)) nr12 = 0;
     nr13 = (r13 - pm->mltable->rmin + 0.5 * dr - 0.00000001) / dr;
-    if (r13 == (pm->mltable->rmin - 0.5 * dr)) { nr13 = 0; }
+    if (r13 == (pm->mltable->rmin - 0.5 * dr)) nr13 = 0;
     nr13 -= nr12;
     ntheta = (theta - 0.00000001) / dtheta;
-    if (theta == 180.0) { ntheta = 79; }
+    if (theta >= 180.0) ntheta = (pm->mltable->ninput * 2) - 1;
     itable = 0;
-    for (i = 0; i < nr12; i++) { itable += (pm->mltable->ninput - i); }
+    for (i = 0; i < nr12; i++) itable += (pm->mltable->ninput - i);
     itable += nr13;
     itable *= (pm->mltable->ninput * 2);
     itable += ntheta;
   } else {
     // else, more (full) table entries are required
     nr12 = (r12 - pm->mltable->rmin + 0.5 * dr - 0.00000001) / dr;
-    if (r12 == (pm->mltable->rmin - 0.5 * dr)) { nr12 = 0; }
+    if (r12 == (pm->mltable->rmin - 0.5 * dr)) nr12 = 0;
     nr13 = (r13 - pm->mltable->rmin + 0.5 * dr - 0.00000001) / dr;
-    if (r13 == (pm->mltable->rmin - 0.5 * dr)) { nr13 = 0; }
+    if (r13 == (pm->mltable->rmin - 0.5 * dr)) nr13 = 0;
     ntheta = (theta - 0.00000001) / dtheta;
-    if (theta == 180.0) { ntheta = 79; }
+    if (theta >= 180.0) ntheta = (pm->mltable->ninput * 2) - 1;
     itable = nr12 * (pm->mltable->ninput);
     itable += nr13;
     itable *= (pm->mltable->ninput * 2);

From 8d70960e2dcd2228c8f03c2be68b0a580460eb05 Mon Sep 17 00:00:00 2001
From: Jacob Gissinger <jrgiss05@gmail.com>
Date: Sat, 22 Oct 2022 00:16:22 -0400
Subject: [PATCH 197/488] bond/react: create atoms error check

check that post-reaction template has 'Coords' section if it has 'CreateIDs' section
---
 src/REACTION/fix_bond_react.cpp | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/src/REACTION/fix_bond_react.cpp b/src/REACTION/fix_bond_react.cpp
index 0405971bdd..65855604e1 100644
--- a/src/REACTION/fix_bond_react.cpp
+++ b/src/REACTION/fix_bond_react.cpp
@@ -3936,6 +3936,8 @@ void FixBondReact::CreateAtoms(char *line, int myrxn)
     sscanf(line,"%d",&tmp);
     create_atoms[tmp-1][myrxn] = 1;
   }
+  if (twomol->xflag == 0)
+    error->one(FLERR,"Fix bond/react: 'Coords' section required in post-reaction template when creating new atoms");
 }
 
 void FixBondReact::CustomCharges(int ifragment, int myrxn)

From 51a034594123152d0702b419ebb68fa5821cdad2 Mon Sep 17 00:00:00 2001
From: Jacob Gissinger <jrgiss05@gmail.com>
Date: Sat, 22 Oct 2022 00:25:00 -0400
Subject: [PATCH 198/488] Update fix_bond_react.rst

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

diff --git a/doc/src/fix_bond_react.rst b/doc/src/fix_bond_react.rst
index a48675dcf2..46318ee52e 100644
--- a/doc/src/fix_bond_react.rst
+++ b/doc/src/fix_bond_react.rst
@@ -396,6 +396,12 @@ atoms are present. The velocity of each created atom is initialized in
 a random direction with a magnitude calculated from the instantaneous
 temperature of the reaction site.
 
+.. note::
+
+   The 'Coords' section must be included in the post-reaction template
+   when creating atoms because these coordinates are used to determine
+   where new atoms are inserted.
+
 The handedness of atoms that are chiral centers can be enforced by
 listing their IDs in the ChiralIDs section. A chiral atom must be
 bonded to four atoms with mutually different atom types. This feature

From a921a6bdc1095dfa270a653c67ba82b1bf2986d5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 22 Oct 2022 08:08:16 -0400
Subject: [PATCH 199/488] silence compiler warning about not copying the final
 null byte

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

diff --git a/src/REACTION/fix_bond_react.cpp b/src/REACTION/fix_bond_react.cpp
index 65855604e1..70e1dcf45f 100644
--- a/src/REACTION/fix_bond_react.cpp
+++ b/src/REACTION/fix_bond_react.cpp
@@ -4301,7 +4301,7 @@ void FixBondReact::write_restart(FILE *fp)
   set[0].nreacts = nreacts;
   for (int i = 0; i < nreacts; i++) {
     set[i].reaction_count_total = reaction_count_total[i];
-    strncpy(set[i].rxn_name,rxn_name[i],MAXLINE);
+    strncpy(set[i].rxn_name,rxn_name[i],MAXLINE-1);
     set[i].rxn_name[MAXLINE-1] = '\0';
   }
 

From b37cd14dd1b07a9f88bd058da40cc401b2e31b8a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 22 Oct 2022 08:09:23 -0400
Subject: [PATCH 200/488] avoid superfluous calls to utils::strdup and improve
 error messages

---
 src/REACTION/fix_bond_react.cpp | 37 +++++++++++++--------------------
 1 file changed, 14 insertions(+), 23 deletions(-)

diff --git a/src/REACTION/fix_bond_react.cpp b/src/REACTION/fix_bond_react.cpp
index 70e1dcf45f..9c451795c2 100644
--- a/src/REACTION/fix_bond_react.cpp
+++ b/src/REACTION/fix_bond_react.cpp
@@ -286,14 +286,13 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
     groupbits[rxn] = group->bitmask[groupid];
 
     if (strncmp(arg[iarg],"v_",2) == 0) {
-      char *str = utils::strdup(&arg[iarg][2]);
+      const char *str = &arg[iarg][2];
       var_id[NEVERY][rxn] = input->variable->find(str);
       if (var_id[NEVERY][rxn] < 0)
-        error->all(FLERR,"Fix bond/react: Variable name does not exist");
+        error->all(FLERR,"Fix bond/react: Variable name {} does not exist", str);
       if (!input->variable->equalstyle(var_id[NEVERY][rxn]))
-        error->all(FLERR,"Fix bond/react: Variable is not equal-style");
+        error->all(FLERR,"Fix bond/react: Variable {} is not equal-style", str);
       var_flag[NEVERY][rxn] = 1;
-      delete [] str;
     } else {
       nevery[rxn] = utils::inumeric(FLERR,arg[iarg],false,lmp);
       if (nevery[rxn] <= 0) error->all(FLERR,"Illegal fix bond/react command: "
@@ -302,16 +301,15 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
     iarg++;
 
     if (strncmp(arg[iarg],"v_",2) == 0) {
-      char *str = utils::strdup(&arg[iarg][2]);
+      const char *str = &arg[iarg][2];
       var_id[RMIN][rxn] = input->variable->find(str);
       if (var_id[RMIN][rxn] < 0)
-        error->all(FLERR,"Fix bond/react: Variable name does not exist");
+        error->all(FLERR,"Fix bond/react: Variable name {} does not exist", str);
       if (!input->variable->equalstyle(var_id[RMIN][rxn]))
-        error->all(FLERR,"Fix bond/react: Variable is not equal-style");
+        error->all(FLERR,"Fix bond/react: Variable {} is not equal-style", str);
       double cutoff = input->variable->compute_equal(var_id[RMIN][rxn]);
       cutsq[rxn][0] = cutoff*cutoff;
       var_flag[RMIN][rxn] = 1;
-      delete [] str;
     } else {
       double cutoff = utils::numeric(FLERR,arg[iarg],false,lmp);
       if (cutoff < 0.0) error->all(FLERR,"Illegal fix bond/react command: "
@@ -321,16 +319,15 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
     iarg++;
 
     if (strncmp(arg[iarg],"v_",2) == 0) {
-      char *str = utils::strdup(&arg[iarg][2]);
+      const char *str = &arg[iarg][2];
       var_id[RMAX][rxn] = input->variable->find(str);
       if (var_id[RMAX][rxn] < 0)
-        error->all(FLERR,"Fix bond/react: Variable name does not exist");
+        error->all(FLERR,"Fix bond/react: Variable name {} does not exist", str);
       if (!input->variable->equalstyle(var_id[RMAX][rxn]))
-        error->all(FLERR,"Fix bond/react: Variable is not equal-style");
+        error->all(FLERR,"Fix bond/react: Variable is {} not equal-style", str);
       double cutoff = input->variable->compute_equal(var_id[RMAX][rxn]);
       cutsq[rxn][1] = cutoff*cutoff;
       var_flag[RMAX][rxn] = 1;
-      delete [] str;
     } else {
       double cutoff = utils::numeric(FLERR,arg[iarg],false,lmp);
       if (cutoff < 0.0) error->all(FLERR,"Illegal fix bond/react command:"
@@ -346,7 +343,7 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
     if (reacted_mol[rxn] == -1) error->all(FLERR,"Reacted molecule template ID for "
                                            "fix bond/react does not exist");
 
-    //read superimpose file
+    // read superimpose file
     files[rxn] = utils::strdup(arg[iarg]);
     iarg++;
 
@@ -356,15 +353,14 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
                                       "'prob' keyword has too few arguments");
         // check if probability is a variable
         if (strncmp(arg[iarg+1],"v_",2) == 0) {
-          char *str = utils::strdup(&arg[iarg+1][2]);
+          const char *str = &arg[iarg+1][2];
           var_id[PROB][rxn] = input->variable->find(str);
           if (var_id[PROB][rxn] < 0)
-            error->all(FLERR,"Fix bond/react: Variable name does not exist");
+            error->all(FLERR,"Fix bond/react: Variable name {} does not exist", str);
           if (!input->variable->equalstyle(var_id[PROB][rxn]))
-            error->all(FLERR,"Fix bond/react: Variable is not equal-style");
+            error->all(FLERR,"Fix bond/react: Variable {} is not equal-style", str);
           fraction[rxn] = input->variable->compute_equal(var_id[PROB][rxn]);
           var_flag[PROB][rxn] = 1;
-          delete [] str;
         } else {
           // otherwise probability should be a number
           fraction[rxn] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
@@ -2215,7 +2211,6 @@ double FixBondReact::custom_constraint(const std::string& varstr)
   std::size_t pos,pos1,pos2,pos3;
   int irxnfunc;
   int prev3 = -1;
-  double val;
   std::string argstr,varid,fragid,evlcat;
   std::vector<std::string> evlstr;
 
@@ -2252,11 +2247,7 @@ double FixBondReact::custom_constraint(const std::string& varstr)
   evlstr.push_back(varstr.substr(prev3+1));
 
   for (auto & evl : evlstr) evlcat += evl;
-
-  char *cstr = utils::strdup(evlcat);
-  val = input->variable->compute_equal(cstr);
-  delete [] cstr;
-  return val;
+  return input->variable->compute_equal(evlcat.c_str());
 }
 
 /* ----------------------------------------------------------------------

From d53d4b4d99c355f274abaf120ec982309517f9ef Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 22 Oct 2022 08:10:00 -0400
Subject: [PATCH 201/488] use inline insertion sort for short array

---
 src/REACTION/fix_bond_react.cpp | 11 ++++++++++-
 1 file changed, 10 insertions(+), 1 deletion(-)

diff --git a/src/REACTION/fix_bond_react.cpp b/src/REACTION/fix_bond_react.cpp
index 9c451795c2..08d4f450a5 100644
--- a/src/REACTION/fix_bond_react.cpp
+++ b/src/REACTION/fix_bond_react.cpp
@@ -1734,7 +1734,16 @@ void FixBondReact::inner_crosscheck_loop()
   // ...actually, avail_guesses should never be zero here anyway
   if (guess_branch[avail_guesses-1] == 0) guess_branch[avail_guesses-1] = num_choices;
 
-  std::sort(tag_choices, tag_choices + num_choices);
+  for (int i=1; i < num_choices; ++i) {
+    tagint hold = tag_choices[i];
+    int j = i - 1;
+    while ((j >=0) && (tag_choices[j] > hold)) {
+      tag_choices[j+1] = tag_choices[j];
+      --j;
+    }
+    tag_choices[j+1] = hold;
+  }
+
   for (int i = guess_branch[avail_guesses-1]-1; i >= 0; i--) {
     int already_assigned = 0;
     for (int j = 0; j < onemol->natoms; j++) {

From 0ea0e4ce597994cdf0c1203c1423ad6e43af4007 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 22 Oct 2022 08:20:16 -0400
Subject: [PATCH 202/488] modernize calls to access the list of fixes in the
 Modify class

---
 src/REACTION/fix_bond_react.cpp | 44 ++++++++++++++++-----------------
 1 file changed, 22 insertions(+), 22 deletions(-)

diff --git a/src/REACTION/fix_bond_react.cpp b/src/REACTION/fix_bond_react.cpp
index 08d4f450a5..227eb86f10 100644
--- a/src/REACTION/fix_bond_react.cpp
+++ b/src/REACTION/fix_bond_react.cpp
@@ -657,27 +657,27 @@ FixBondReact::~FixBondReact()
   memory->destroy(global_mega_glove);
 
   if (stabilization_flag == 1) {
-    // check nfix in case all fixes have already been deleted
-    if (id_fix1 && modify->nfix) modify->delete_fix(id_fix1);
-    delete [] id_fix1;
+    // delete fixes if not already deleted
+    if (id_fix1 && modify->get_fix_by_id(id_fix1)) modify->delete_fix(id_fix1);
+    delete[] id_fix1;
 
-    if (id_fix3 && modify->nfix) modify->delete_fix(id_fix3);
-    delete [] id_fix3;
+    if (id_fix3 && modify->get_fix_by_id(id_fix3)) modify->delete_fix(id_fix3);
+    delete[] id_fix3;
   }
 
-  if (id_fix2 && modify->nfix) modify->delete_fix(id_fix2);
-  delete [] id_fix2;
+  if (id_fix2 && modify->get_fix_by_id(id_fix2)) modify->delete_fix(id_fix2);
+  delete[] id_fix2;
 
-  delete [] statted_id;
-  delete [] guess_branch;
-  delete [] pioneer_count;
-  delete [] set;
+  delete[] statted_id;
+  delete[] guess_branch;
+  delete[] pioneer_count;
+  delete[] set;
 
   if (group) {
     group->assign(std::string(master_group) + " delete");
     if (stabilization_flag == 1) {
       group->assign(std::string(exclude_group) + " delete");
-      delete [] exclude_group;
+      delete[] exclude_group;
     }
   }
 }
@@ -703,8 +703,9 @@ void FixBondReact::post_constructor()
 {
   // let's add the limit_tags per-atom property fix
   id_fix2 = utils::strdup("bond_react_props_internal");
-  if (modify->find_fix(id_fix2) < 0)
-    modify->add_fix(std::string(id_fix2)+" all property/atom i_limit_tags i_react_tags ghost yes");
+  if (!modify->get_fix_by_id(id_fix2))
+    fix2 = modify->add_fix(std::string(id_fix2) +
+                           " all property/atom i_limit_tags i_react_tags ghost yes");
 
   // create master_group if not already existing
   // NOTE: limit_tags and react_tags automaticaly intitialized to zero (unless read from restart)
@@ -719,8 +720,9 @@ void FixBondReact::post_constructor()
 
       // create stabilization per-atom property
       id_fix3 = utils::strdup("bond_react_stabilization_internal");
-      if (modify->find_fix(id_fix3) < 0)
-        fix3 = modify->add_fix(std::string(id_fix3) + " all property/atom i_statted_tags ghost yes");
+      if (!modify->get_fix_by_id(id_fix3))
+        fix3 = modify->add_fix(std::string(id_fix3) +
+                               " all property/atom i_statted_tags ghost yes");
 
       statted_id = utils::strdup("statted_tags");
 
@@ -728,7 +730,7 @@ void FixBondReact::post_constructor()
       // also, rename dynamic exclude_group by appending '_REACT'
       char *exclude_PARENT_group;
       exclude_PARENT_group = utils::strdup(exclude_group);
-      delete [] exclude_group;
+      delete[] exclude_group;
       exclude_group = utils::strdup(std::string(exclude_PARENT_group)+"_REACT");
 
       group->find_or_create(exclude_group);
@@ -737,7 +739,7 @@ void FixBondReact::post_constructor()
       else
         cmd = fmt::format("{} dynamic {} property statted_tags",exclude_group,exclude_PARENT_group);
       group->assign(cmd);
-      delete [] exclude_PARENT_group;
+      delete[] exclude_PARENT_group;
 
       // on to statted_tags (system-wide thermostat)
       // initialize per-atom statted_flags to 1
@@ -754,8 +756,7 @@ void FixBondReact::post_constructor()
       // sleeping code, for future capabilities
       custom_exclude_flag = 1;
       // first we have to find correct fix group reference
-      int ifix = modify->find_fix(std::string("GROUP_")+exclude_group);
-      Fix *fix = modify->fix[ifix];
+      Fix *fix = modify->get_fix_by_id(std::string("GROUP_")+exclude_group);
 
       // this returns names of corresponding property
       int unused;
@@ -774,10 +775,9 @@ void FixBondReact::post_constructor()
       //  i_statted_tags[i] = 1;
     }
 
-
     // let's create a new nve/limit fix to limit newly reacted atoms
     id_fix1 = utils::strdup("bond_react_MASTER_nve_limit");
-    if (modify->find_fix(id_fix1) < 0)
+    if (!modify->get_fix_by_id(id_fix1))
       fix1 = modify->add_fix(fmt::format("{} {} nve/limit  {}",
                                          id_fix1,master_group,nve_limit_xmax));
   }

From c825c52d2f250f5186bb23e2b571cc60cbc4d041 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 23 Oct 2022 03:45:57 -0400
Subject: [PATCH 203/488] update required version

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

diff --git a/doc/utils/requirements.txt b/doc/utils/requirements.txt
index 9483d5c139..b723ff6cb9 100644
--- a/doc/utils/requirements.txt
+++ b/doc/utils/requirements.txt
@@ -1,5 +1,5 @@
 Sphinx==5.2.3
-sphinxcontrib-spelling==7.6.1
+sphinxcontrib-spelling==7.6.2
 git+https://github.com/akohlmey/sphinx-fortran@parallel-read
 sphinx_tabs==3.4.1
 breathe==4.34.0

From ca3b7be62345665899403df2a641088827e786f4 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 24 Oct 2022 16:25:10 -0400
Subject: [PATCH 204/488] add compatibility to VTK version 9.0 and above

---
 cmake/Modules/Packages/VTK.cmake | 9 +++++++--
 1 file changed, 7 insertions(+), 2 deletions(-)

diff --git a/cmake/Modules/Packages/VTK.cmake b/cmake/Modules/Packages/VTK.cmake
index 8c4445167a..a0de1e0ff4 100644
--- a/cmake/Modules/Packages/VTK.cmake
+++ b/cmake/Modules/Packages/VTK.cmake
@@ -1,4 +1,9 @@
 find_package(VTK REQUIRED NO_MODULE)
-include(${VTK_USE_FILE})
 target_compile_definitions(lammps PRIVATE -DLAMMPS_VTK)
-target_link_libraries(lammps PRIVATE ${VTK_LIBRARIES})
+if (VTK_MAJOR_VERSION VERSION_LESS 9.0)
+  include(${VTK_USE_FILE})
+  target_link_libraries(lammps PRIVATE ${VTK_LIBRARIES})
+else()
+  target_link_libraries(lammps PRIVATE VTK::CommonCore VTK::IOCore VTK::CommonDataModel VTK::IOXML VTK::IOLegacy VTK::IOParallelXML)
+  vtk_module_autoinit(TARGETS lammps MODULES VTK::CommonCore VTK::IOCore VTK::CommonDataModel VTK::IOXML VTK::IOLegacy VTK::IOParallelXML)
+endif()

From 3b376b44486b1e77b1affef9469577addf9ec62c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 26 Oct 2022 22:35:41 -0400
Subject: [PATCH 205/488] modernize OpenMP detection and check for omp.h in
 CMake

---
 cmake/CMakeLists.txt            | 14 +++++++++-----
 cmake/Modules/LAMMPSUtils.cmake | 15 +++++++++++++++
 2 files changed, 24 insertions(+), 5 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index b0b8bfd363..456e3aacda 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -7,6 +7,10 @@ cmake_minimum_required(VERSION 3.10)
 if(POLICY CMP0074)
   cmake_policy(SET CMP0074 NEW)
 endif()
+# set policy to silence warnings about ignoring  ${CMAKE_REQUIRED_LIBRARIES} but use it
+if(POLICY CMP0075)
+  cmake_policy(SET CMP0075 NEW)
+endif()
 # set policy to silence warnings about missing executable permissions in
 # pythonx.y-config when cross-compiling. review occasionally if it may be set to NEW
 if(POLICY CMP0109)
@@ -366,9 +370,9 @@ pkg_depends(ELECTRODE KSPACE)
 
 # detect if we may enable OpenMP support by default
 set(BUILD_OMP_DEFAULT OFF)
-find_package(OpenMP QUIET)
-if(OpenMP_FOUND)
-  check_include_file_cxx(omp.h HAVE_OMP_H_INCLUDE)
+find_package(OpenMP COMPONENTS CXX QUIET)
+if(OpenMP_CXX_FOUND)
+  check_omp_h_include()
   if(HAVE_OMP_H_INCLUDE)
     set(BUILD_OMP_DEFAULT ON)
   endif()
@@ -377,8 +381,8 @@ endif()
 option(BUILD_OMP "Build with OpenMP support" ${BUILD_OMP_DEFAULT})
 
 if(BUILD_OMP)
-  find_package(OpenMP REQUIRED)
-  check_include_file_cxx(omp.h HAVE_OMP_H_INCLUDE)
+  find_package(OpenMP COMPONENTS CXX REQUIRED)
+  check_omp_h_include()
   if(NOT HAVE_OMP_H_INCLUDE)
     message(FATAL_ERROR "Cannot find the 'omp.h' header file required for full OpenMP support")
   endif()
diff --git a/cmake/Modules/LAMMPSUtils.cmake b/cmake/Modules/LAMMPSUtils.cmake
index 9b75209e16..561f2168e2 100644
--- a/cmake/Modules/LAMMPSUtils.cmake
+++ b/cmake/Modules/LAMMPSUtils.cmake
@@ -24,6 +24,21 @@ function(validate_option name values)
     endif()
 endfunction(validate_option)
 
+# helper function to check for usable omp.h header
+function(check_omp_h_include)
+  find_package(OpenMP COMPONENTS CXX QUIET)
+  if(OpenMP_CXX_FOUND)
+    set(CMAKE_REQUIRED_FLAGS ${OpenMP_CXX_FLAGS})
+    set(CMAKE_REQUIRED_INCLUDES ${OpenMP_CXX_INCLUDE_DIRS})
+    set(CMAKE_REQUIRED_LINK_OPTIONS ${OpenMP_CXX_FLAGS})
+    set(CMAKE_REQUIRED_LIBRARIES ${OpenMP_CXX_LIBRARIES})
+    check_include_file_cxx(omp.h _have_omp_h)
+  else()
+    set(_have_omp_h FALSE)
+  endif()
+  set(HAVE_OMP_H_INCLUDE ${_have_omp_h} PARENT_SCOPE)
+endfunction()
+
 # helper function for getting the most recently modified file or folder from a glob pattern
 function(get_newest_file path variable)
   file(GLOB _dirs ${path})

From 8406e92a9acc0869edf038c0aba5d91fef5ede2e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 26 Oct 2022 22:36:15 -0400
Subject: [PATCH 206/488] downgrade KOKKOS OpenMP check to version 3.1

need to apply special exception for NVHPC/PGI compilers
---
 cmake/Modules/Packages/KOKKOS.cmake | 5 +++--
 1 file changed, 3 insertions(+), 2 deletions(-)

diff --git a/cmake/Modules/Packages/KOKKOS.cmake b/cmake/Modules/Packages/KOKKOS.cmake
index 7f23a6f777..a348d9133f 100644
--- a/cmake/Modules/Packages/KOKKOS.cmake
+++ b/cmake/Modules/Packages/KOKKOS.cmake
@@ -15,8 +15,9 @@ if(Kokkos_ENABLE_OPENMP)
   if(NOT BUILD_OMP)
     message(FATAL_ERROR "Must enable BUILD_OMP with Kokkos_ENABLE_OPENMP")
   else()
-    if(LAMMPS_OMP_COMPAT_LEVEL LESS 4)
-      message(FATAL_ERROR "Compiler must support OpenMP 4.0 or later with Kokkos_ENABLE_OPENMP")
+    # NVHPC does not seem to provide a detectable OpenMP version, but is far beyond version 3.1
+    if((OpenMP_CXX_VERSION VERSION_LESS 3.1) AND NOT (CMAKE_CXX_COMPILER_ID STREQUAL "NVHPC"))
+      message(FATAL_ERROR "Compiler must support OpenMP 3.1 or later with Kokkos_ENABLE_OPENMP")
     endif()
   endif()
 endif()

From 8a3f7560c952dec60e3a06f40a731ac713bcefad Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 26 Oct 2022 22:37:04 -0400
Subject: [PATCH 207/488] drop special OpenMP flags from presets. Will be
 detected by FindOpenMP.

---
 cmake/presets/clang.cmake    | 7 -------
 cmake/presets/gcc.cmake      | 8 --------
 cmake/presets/nvhpc.cmake    | 9 +++++++++
 cmake/presets/pedantic.cmake | 9 +--------
 cmake/presets/pgi.cmake      | 7 -------
 5 files changed, 10 insertions(+), 30 deletions(-)
 create mode 100644 cmake/presets/nvhpc.cmake

diff --git a/cmake/presets/clang.cmake b/cmake/presets/clang.cmake
index a0d654ad35..8596f2358a 100644
--- a/cmake/presets/clang.cmake
+++ b/cmake/presets/clang.cmake
@@ -21,10 +21,3 @@ set(MPI_CXX "clang++" CACHE STRING "" FORCE)
 set(MPI_CXX_COMPILER "mpicxx" CACHE STRING "" FORCE)
 
 unset(HAVE_OMP_H_INCLUDE CACHE)
-set(OpenMP_C "clang" CACHE STRING "" FORCE)
-set(OpenMP_C_FLAGS "-fopenmp" CACHE STRING "" FORCE)
-set(OpenMP_C_LIB_NAMES "omp" CACHE STRING "" FORCE)
-set(OpenMP_CXX "clang++" CACHE STRING "" FORCE)
-set(OpenMP_CXX_FLAGS "-fopenmp" CACHE STRING "" FORCE)
-set(OpenMP_CXX_LIB_NAMES "omp" CACHE STRING "" FORCE)
-set(OpenMP_omp_LIBRARY "libomp.so" CACHE PATH "" FORCE)
diff --git a/cmake/presets/gcc.cmake b/cmake/presets/gcc.cmake
index cb626ea019..42cd30d149 100644
--- a/cmake/presets/gcc.cmake
+++ b/cmake/presets/gcc.cmake
@@ -19,11 +19,3 @@ set(CMAKE_Fortran_FLAGS_DEBUG "-Wall -Og -g -std=f2003" CACHE STRING "" FORCE)
 set(CMAKE_Fortran_FLAGS_RELWITHDEBINFO "-g -O2 -DNDEBUG -std=f2003" CACHE STRING "" FORCE)
 set(CMAKE_Fortran_FLAGS_RELEASE "-O3 -DNDEBUG -std=f2003" CACHE STRING "" FORCE)
 unset(HAVE_OMP_H_INCLUDE CACHE)
-
-set(OpenMP_C "gcc" CACHE STRING "" FORCE)
-set(OpenMP_C_FLAGS "-fopenmp" CACHE STRING "" FORCE)
-set(OpenMP_C_LIB_NAMES "gomp" CACHE STRING "" FORCE)
-set(OpenMP_CXX "g++" CACHE STRING "" FORCE)
-set(OpenMP_CXX_FLAGS "-fopenmp" CACHE STRING "" FORCE)
-set(OpenMP_CXX_LIB_NAMES "gomp" CACHE STRING "" FORCE)
-set(OpenMP_omp_LIBRARY "libgomp.so" CACHE PATH "" FORCE)
diff --git a/cmake/presets/nvhpc.cmake b/cmake/presets/nvhpc.cmake
new file mode 100644
index 0000000000..cfacce17ad
--- /dev/null
+++ b/cmake/presets/nvhpc.cmake
@@ -0,0 +1,9 @@
+# preset that will enable Nvidia HPC SDK compilers with support for MPI and OpenMP (on Linux boxes)
+
+set(CMAKE_CXX_COMPILER "nvc++" CACHE STRING "" FORCE)
+set(CMAKE_C_COMPILER "nvc" CACHE STRING "" FORCE)
+set(CMAKE_Fortran_COMPILER "nvfortran" CACHE STRING "" FORCE)
+set(MPI_CXX "nvc++" CACHE STRING "" FORCE)
+set(MPI_CXX_COMPILER "mpicxx" CACHE STRING "" FORCE)
+unset(HAVE_OMP_H_INCLUDE CACHE)
+
diff --git a/cmake/presets/pedantic.cmake b/cmake/presets/pedantic.cmake
index 11c74dbaa4..9bc0d036dd 100644
--- a/cmake/presets/pedantic.cmake
+++ b/cmake/presets/pedantic.cmake
@@ -1,4 +1,4 @@
-# preset that will restore gcc/g++ with support for MPI and OpenMP (on Linux boxes)
+# preset that will set gcc/g++ with extra warnings enabled and support for MPI and OpenMP (on Linux boxes)
 
 set(CMAKE_CXX_COMPILER "g++" CACHE STRING "" FORCE)
 set(CMAKE_C_COMPILER "gcc" CACHE STRING "" FORCE)
@@ -17,10 +17,3 @@ set(MPI_Fortran "gfortran" CACHE STRING "" FORCE)
 set(MPI_Fortran_COMPILER "mpifort" CACHE STRING "" FORCE)
 unset(HAVE_OMP_H_INCLUDE CACHE)
 
-set(OpenMP_C "gcc" CACHE STRING "" FORCE)
-set(OpenMP_C_FLAGS "-fopenmp" CACHE STRING "" FORCE)
-set(OpenMP_C_LIB_NAMES "gomp" CACHE STRING "" FORCE)
-set(OpenMP_CXX "g++" CACHE STRING "" FORCE)
-set(OpenMP_CXX_FLAGS "-fopenmp" CACHE STRING "" FORCE)
-set(OpenMP_CXX_LIB_NAMES "gomp" CACHE STRING "" FORCE)
-set(OpenMP_omp_LIBRARY "libgomp.so" CACHE PATH "" FORCE)
diff --git a/cmake/presets/pgi.cmake b/cmake/presets/pgi.cmake
index 2b7fee7efa..4d499a2429 100644
--- a/cmake/presets/pgi.cmake
+++ b/cmake/presets/pgi.cmake
@@ -7,10 +7,3 @@ set(MPI_CXX "pgc++" CACHE STRING "" FORCE)
 set(MPI_CXX_COMPILER "mpicxx" CACHE STRING "" FORCE)
 unset(HAVE_OMP_H_INCLUDE CACHE)
 
-set(OpenMP_C "pgcc" CACHE STRING "" FORCE)
-set(OpenMP_C_FLAGS "-mp" CACHE STRING "" FORCE)
-set(OpenMP_C_LIB_NAMES "omp" CACHE STRING "" FORCE)
-set(OpenMP_CXX "pgc++" CACHE STRING "" FORCE)
-set(OpenMP_CXX_FLAGS "-mp" CACHE STRING "" FORCE)
-set(OpenMP_CXX_LIB_NAMES "omp" CACHE STRING "" FORCE)
-set(OpenMP_omp_LIBRARY "libomp.so" CACHE PATH "" FORCE)

From b3fc574a6add77d1e54d85582e63a541c2d2afd4 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 26 Oct 2022 22:37:24 -0400
Subject: [PATCH 208/488] use googletest aliased targets consistently

---
 unittest/force-styles/CMakeLists.txt | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/unittest/force-styles/CMakeLists.txt b/unittest/force-styles/CMakeLists.txt
index 85546c1510..16a704ce57 100644
--- a/unittest/force-styles/CMakeLists.txt
+++ b/unittest/force-styles/CMakeLists.txt
@@ -45,7 +45,7 @@ else()
   target_compile_definitions(style_tests PRIVATE TEST_INPUT_FOLDER=${TEST_INPUT_FOLDER} YAML_DECLARE_STATIC)
 endif()
 target_include_directories(style_tests PRIVATE ${LAMMPS_SOURCE_DIR})
-target_link_libraries(style_tests PUBLIC gmock Yaml::Yaml lammps)
+target_link_libraries(style_tests PUBLIC GTest::GMock Yaml::Yaml lammps)
 
 # propagate sanitizer options to test tools
 if(ENABLE_SANITIZER AND (NOT (ENABLE_SANITIZER STREQUAL "none")))
@@ -58,7 +58,7 @@ endif()
 # unit test for error stats class
 add_executable(test_error_stats test_error_stats.cpp)
 target_include_directories(test_error_stats PRIVATE ${CMAKE_CURRENT_SOURCE_DIR} ${LAMMPS_SOURCE_DIR})
-target_link_libraries(test_error_stats PRIVATE gtest_main)
+target_link_libraries(test_error_stats PRIVATE GTest::GMockMain)
 add_test(NAME ErrorStats COMMAND test_error_stats)
 
 # pair style tester

From 96627d27b11d7b48efded7dfbc14e72c9d2a8fc1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 27 Oct 2022 12:43:14 -0400
Subject: [PATCH 209/488] add support to detect the BuildID of Windows 10 22H2

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

diff --git a/src/platform.cpp b/src/platform.cpp
index 667481b94d..5f36392485 100644
--- a/src/platform.cpp
+++ b/src/platform.cpp
@@ -229,6 +229,8 @@ std::string platform::os_info()
     buf = "Windows 10 21H1";
   } else if (build == "19044") {
     buf = "Windows 10 21H2";
+  } else if (build == "19045") {
+    buf = "Windows 10 22H2";
   } else if (build == "20348") {
     buf = "Windows Server 2022";
   } else if (build == "22000") {

From f01e28f5742ce0ce6cf42b57716ad6c8a2a33733 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 27 Oct 2022 16:29:28 -0400
Subject: [PATCH 210/488] add missing parts to ELECTRODE package docs for
 traditional make. sync with upstream.

---
 doc/src/Build_extras.rst | 72 ++++++++++++++++++++++++----------------
 1 file changed, 43 insertions(+), 29 deletions(-)

diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst
index 14d0e290aa..c44cfd6b4e 100644
--- a/doc/src/Build_extras.rst
+++ b/doc/src/Build_extras.rst
@@ -123,6 +123,7 @@ CMake build
    -D GPU_API=value             # value = opencl (default) or cuda or hip
    -D GPU_PREC=value            # precision setting
                                 # value = double or mixed (default) or single
+   -D HIP_PATH                  # path to HIP installation. Must be set if GPU_API=HIP
    -D GPU_ARCH=value            # primary GPU hardware choice for GPU_API=cuda
                                 # value = sm_XX, see below
                                 # default is sm_50
@@ -215,7 +216,7 @@ LAMMPS code.  This also applies to the ``-DLAMMPS_BIGBIG``\ ,
 Makefile you use.
 
 You can also build the library in one step from the ``lammps/src`` dir,
-using a command like these, which simply invoke the ``lib/gpu/Install.py``
+using a command like these, which simply invokes the ``lib/gpu/Install.py``
 script with the specified args:
 
 .. code-block:: bash
@@ -295,7 +296,7 @@ detailed information is available at:
 
 In addition to installing the KIM API, it is also necessary to install the
 library of KIM models (interatomic potentials).
-See `Obtaining KIM Models <http://openkim.org/doc/usage/obtaining-models>`_ to
+See `Obtaining KIM Models <https://openkim.org/doc/usage/obtaining-models>`_ to
 learn how to install a pre-build binary of the OpenKIM Repository of Models.
 See the list of all KIM models here: https://openkim.org/browse/models
 
@@ -331,7 +332,7 @@ minutes to hours) to build.  Of course you only need to do that once.)
       You can download and build the KIM library manually if you prefer;
       follow the instructions in ``lib/kim/README``.  You can also do
       this in one step from the lammps/src directory, using a command like
-      these, which simply invoke the ``lib/kim/Install.py`` script with
+      these, which simply invokes the ``lib/kim/Install.py`` script with
       the specified args.
 
       .. code-block:: bash
@@ -413,7 +414,7 @@ Enabling the extra unit tests have some requirements,
   ``EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000``,
   ``EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005``, and
   ``LennardJones612_UniversalShifted__MO_959249795837_003`` KIM models.
-  See `Obtaining KIM Models <http://openkim.org/doc/usage/obtaining-models>`_
+  See `Obtaining KIM Models <https://openkim.org/doc/usage/obtaining-models>`_
   to learn how to install a pre-built binary of the OpenKIM Repository of
   Models or see
   `Installing KIM Models <https://openkim.org/doc/usage/obtaining-models/#installing_models>`_
@@ -905,7 +906,7 @@ more details.
       You can download and build the MS-CG library manually if you
       prefer; follow the instructions in ``lib/mscg/README``\ .  You can
       also do it in one step from the ``lammps/src`` dir, using a
-      command like these, which simply invoke the
+      command like these, which simply invokes the
       ``lib/mscg/Install.py`` script with the specified args:
 
       .. code-block:: bash
@@ -962,7 +963,7 @@ POEMS package
       ``lib/poems``\ .  You can do this manually if you prefer; follow
       the instructions in ``lib/poems/README``\ .  You can also do it in
       one step from the ``lammps/src`` dir, using a command like these,
-      which simply invoke the ``lib/poems/Install.py`` script with the
+      which simply invokes the ``lib/poems/Install.py`` script with the
       specified args:
 
       .. code-block:: bash
@@ -1025,7 +1026,7 @@ VORONOI package
 -----------------------------
 
 To build with this package, you must download and build the
-`Voro++ library <http://math.lbl.gov/voro++>`_ or install a
+`Voro++ library <https://math.lbl.gov/voro++>`_ or install a
 binary package provided by your operating system.
 
 .. tabs::
@@ -1051,7 +1052,7 @@ binary package provided by your operating system.
       You can download and build the Voro++ library manually if you
       prefer; follow the instructions in ``lib/voronoi/README``.  You
       can also do it in one step from the ``lammps/src`` dir, using a
-      command like these, which simply invoke the
+      command like these, which simply invokes the
       ``lib/voronoi/Install.py`` script with the specified args:
 
       .. code-block:: bash
@@ -1130,7 +1131,7 @@ The ATC package requires the MANYBODY package also be installed.
       ``lib/atc``.  You can do this manually if you prefer; follow the
       instructions in ``lib/atc/README``.  You can also do it in one
       step from the ``lammps/src`` dir, using a command like these,
-      which simply invoke the ``lib/atc/Install.py`` script with the
+      which simply invokes the ``lib/atc/Install.py`` script with the
       specified args:
 
       .. code-block:: bash
@@ -1181,7 +1182,7 @@ AWPMD package
       ``lib/awpmd``.  You can do this manually if you prefer; follow the
       instructions in ``lib/awpmd/README``.  You can also do it in one
       step from the ``lammps/src`` dir, using a command like these,
-      which simply invoke the ``lib/awpmd/Install.py`` script with the
+      which simply invokes the ``lib/awpmd/Install.py`` script with the
       specified args:
 
       .. code-block:: bash
@@ -1244,7 +1245,7 @@ be built for the most part with all major versions of the C++ language.
 
       In general, it is safer to use build setting consistent with the
       rest of LAMMPS.  This is best carried out from the LAMMPS src
-      directory using a command like these, which simply invoke the
+      directory using a command like these, which simply invokes the
       ``lib/colvars/Install.py`` script with the specified args:
 
       .. code-block:: bash
@@ -1285,20 +1286,30 @@ This package depends on the KSPACE package.
 
    .. tab:: CMake build
 
-      No additional settings are needed besides ``-D PKG_KSPACE=yes`` and ``-D
-      PKG_ELECTRODE=yes``.
+      No additional settings are needed besides ``-D PKG_KSPACE=yes`` and
+      ``-D PKG_ELECTRODE=yes``.
 
    .. tab:: Traditional make
 
-      The package is activated with ``make yes-KSPACE`` and ``make
-      yes-ELECTRODE``
+      Before building LAMMPS, you must configure the ELECTRODE support
+      libraries and settings in ``lib/electrode``.  You can do this
+      manually, if you prefer, or do it in one step from the
+      ``lammps/src`` dir, using a command like these, which simply
+      invokes the ``lib/electrode/Install.py`` script with the specified
+      args:
+
+      .. code-block:: bash
+
+         $ make lib-electrode                   # print help message
+         $ make lib-electrode args="-m serial"  # build with GNU g++ compiler and MPI STUBS (settings as with "make serial")
+         $ make lib-electrode args="-m mpi"     # build with default MPI compiler (settings as with "make mpi")
 
 
-      Note that the ``Makefile.lammps`` file has settings for the BLAS and
-      LAPACK linear algebra libraries.  As explained in ``lib/awpmd/README``
-      these can either exist on your system, or you can use the files provided
-      in ``lib/linalg``.  In the latter case you also need to build the library
-      in ``lib/linalg`` with a command like these:
+      Note that the ``Makefile.lammps`` file has settings for the BLAS
+      and LAPACK linear algebra libraries.  These can either exist on
+      your system, or you can use the files provided in ``lib/linalg``.
+      In the latter case you also need to build the library in
+      ``lib/linalg`` with a command like these:
 
       .. code-block:: bash
 
@@ -1307,6 +1318,9 @@ This package depends on the KSPACE package.
          $ make lib-linalg args="-m mpi"       # build with default MPI Fortran compiler (settings as with "make mpi")
          $ make lib-linalg args="-m gfortran"  # build with GNU Fortran compiler
 
+      The package itself is activated with ``make yes-KSPACE`` and
+      ``make yes-ELECTRODE``
+
 ----------
 
 .. _ml-pace:
@@ -1506,7 +1520,7 @@ the HDF5 library.
       ``lib/h5md``.  You can do this manually if you prefer; follow the
       instructions in ``lib/h5md/README``.  You can also do it in one
       step from the ``lammps/src`` dir, using a command like these,
-      which simply invoke the ``lib/h5md/Install.py`` script with the
+      which simply invokes the ``lib/h5md/Install.py`` script with the
       specified args:
 
       .. code-block:: bash
@@ -1562,7 +1576,7 @@ details please see ``lib/hdnnp/README`` and the `n2p2 build documentation
       You can download and build the *n2p2* library manually if you prefer;
       follow the instructions in ``lib/hdnnp/README``\ . You can also do it in
       one step from the ``lammps/src`` dir, using a command like these, which
-      simply invoke the ``lib/hdnnp/Install.py`` script with the specified args:
+      simply invokes the ``lib/hdnnp/Install.py`` script with the specified args:
 
       .. code-block:: bash
 
@@ -1699,7 +1713,7 @@ they will be downloaded the first time this package is installed.
       Before building LAMMPS, you must build the *mesont* library in
       ``lib/mesont``\ .  You can also do it in one step from the
       ``lammps/src`` dir, using a command like these, which simply
-      invoke the ``lib/mesont/Install.py`` script with the specified
+      invokes the ``lib/mesont/Install.py`` script with the specified
       args:
 
       .. code-block:: bash
@@ -1868,7 +1882,7 @@ verified to work in February 2020 with Quantum Espresso versions 6.3 to
       ``lib/qmmm``.  You can do this manually if you prefer; follow the
       first two steps explained in ``lib/qmmm/README``.  You can also do
       it in one step from the ``lammps/src`` dir, using a command like
-      these, which simply invoke the ``lib/qmmm/Install.py`` script with
+      these, which simply invokes the ``lib/qmmm/Install.py`` script with
       the specified args:
 
       .. code-block:: bash
@@ -1913,9 +1927,9 @@ within CMake will download the non-commercial use version.
 
       .. code-block:: bash
 
-         -D DOWNLOAD_QUIP=value   # download OpenKIM API v2 for build, value = no (default) or yes
-         -D QUIP_LIBRARY=path     # path to libquip.a (only needed if a custom location)
-
+         -D DOWNLOAD_QUIP=value       # download QUIP library for build, value = no (default) or yes
+         -D QUIP_LIBRARY=path         # path to libquip.a (only needed if a custom location)
+ 
       CMake will try to download and build the QUIP library from GitHub, if it is not
       found on the local machine. This requires to have git installed. It will use the same compilers
       and flags as used for compiling LAMMPS.  Currently this is only supported for the GNU and the
@@ -1965,7 +1979,7 @@ To build with this package, you must download and build the
       You can download and build the ScaFaCoS library manually if you
       prefer; follow the instructions in ``lib/scafacos/README``.  You
       can also do it in one step from the ``lammps/src`` dir, using a
-      command like these, which simply invoke the
+      command like these, which simply invokes the
       ``lib/scafacos/Install.py`` script with the specified args:
 
       .. code-block:: bash
@@ -2009,7 +2023,7 @@ Eigen3 is a template library, so you do not need to build it.
       You can download the Eigen3 library manually if you prefer; follow
       the instructions in ``lib/smd/README``.  You can also do it in one
       step from the ``lammps/src`` dir, using a command like these,
-      which simply invoke the ``lib/smd/Install.py`` script with the
+      which simply invokes the ``lib/smd/Install.py`` script with the
       specified args:
 
       .. code-block:: bash

From f05bfe45a8fec9179461596502b350071d09df5a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 10 Jan 2023 11:50:49 -0500
Subject: [PATCH 211/488] Synchronize GitHub related files and settings with
 develop branch

---
 .gitattributes                         |  1 +
 .github/CODEOWNERS                     | 66 +++++++++++--------
 .github/ISSUE_TEMPLATE/help_request.md |  7 +-
 .github/codecov.yml                    |  6 +-
 .github/workflows/compile-msvc.yml     | 14 +++-
 .github/workflows/unittest-macos.yml   |  7 +-
 CITATION.cff                           | 91 ++++++++++++++++++++++++++
 README                                 |  4 +-
 SECURITY.md                            | 30 +++++----
 9 files changed, 175 insertions(+), 51 deletions(-)
 create mode 100644 CITATION.cff

diff --git a/.gitattributes b/.gitattributes
index f81d32a235..77eb7f93f3 100644
--- a/.gitattributes
+++ b/.gitattributes
@@ -3,6 +3,7 @@
 .github export-ignore
 .lgtm.yml export-ignore
 SECURITY.md export-ignore
+CITATION.cff export-ignore
 *       text=auto
 *.jpg   -text
 *.pdf   -text
diff --git a/.github/CODEOWNERS b/.github/CODEOWNERS
index ba702784f4..44c094394d 100644
--- a/.github/CODEOWNERS
+++ b/.github/CODEOWNERS
@@ -13,39 +13,44 @@ lib/kim/*             @ellio167
 lib/mesont/*          @iafoss
 
 # whole packages
-src/COMPRESS/*        @rbberger
-src/GPU/*             @ndtrung81
-src/KOKKOS/*          @stanmoore1
-src/KIM/*             @ellio167
-src/LATTE/*           @cnegre
-src/MESSAGE/*         @sjplimp
-src/MLIAP/*           @athomps
-src/SNAP/*            @athomps
-src/SPIN/*            @julient31
+src/ADIOS/*           @pnorbert
+src/AMOEBA/*          @sjplimp
+src/BPM/*             @jtclemm
 src/BROWNIAN/*        @samueljmcameron
 src/CG-DNA/*          @ohenrich
-src/CG-SDK/*          @akohlmey
+src/CG-SDK/*        @yskmiyazaki
 src/COLVARS/*         @giacomofiorin
+src/COMPRESS/*        @rbberger
 src/DIELECTRIC/*      @ndtrung81
+src/ELECTRODE/*       @ludwig-ahrens
 src/FEP/*             @agiliopadua
-src/ML-HDNNP/*        @singraber
+src/GPU/*             @ndtrung81
+src/GRANULAR/*        @jtclemm @dsbolin
 src/INTEL/*           @wmbrownintel
+src/KIM/*             @ellio167
+src/KOKKOS/*          @stanmoore1
+src/LATTE/*           @cnegre
 src/MANIFOLD/*        @Pakketeretet2
-src/MDI/*             @taylor-a-barnes
+src/MDI/*             @taylor-a-barnes @sjplimp
 src/MEAM/*            @martok
 src/MESONT/*          @iafoss
+src/ML-HDNNP/*        @singraber
+src/ML-IAP/*          @athomps
+src/ML-PACE/*         @yury-lysogorskiy
 src/MOFFF/*           @hheenen
 src/MOLFILE/*         @akohlmey
 src/NETCDF/*          @pastewka
-src/ML-PACE/*         @yury-lysogorskiy
-src/PLUMED/*          @gtribello
-src/PHONON/*          @lingtikong
-src/PTM/*             @pmla
 src/OPENMP/*          @akohlmey
+src/PHONON/*          @lingtikong
+src/PLUGIN/*          @akohlmey
+src/PLUMED/*          @gtribello
+src/PTM/*             @pmla
 src/QMMM/*            @akohlmey
-src/REAXFF/*          @hasanmetin @stanmoore1
 src/REACTION/*        @jrgissing
+src/REAXFF/*          @hasanmetin @stanmoore1
 src/SCAFACOS/*        @rhalver
+src/SNAP/*            @athomps
+src/SPIN/*            @julient31
 src/TALLY/*           @akohlmey
 src/UEF/*             @danicholson
 src/VTK/*             @rbberger
@@ -119,26 +124,32 @@ src/dump_movie.*          @akohlmey
 src/exceptions.h          @rbberger
 src/fix_nh.*              @athomps
 src/info.*                @akohlmey @rbberger
-src/timer.*               @akohlmey
 src/min*                  @sjplimp @stanmoore1
+src/platform.*            @akohlmey
+src/timer.*               @akohlmey
 src/utils.*               @akohlmey @rbberger
 src/verlet.*              @sjplimp @stanmoore1
 src/math_eigen_impl.h     @jewettaij
 
 # tools
-tools/msi2lmp/*       @akohlmey
+tools/coding_standard/* @akohlmey @rbberger
 tools/emacs/*         @HaoZeke
-tools/singularity/*   @akohlmey @rbberger
-tools/coding_standard/* @rbberger
-tools/valgrind/*      @akohlmey
-tools/swig/*          @akohlmey
+tools/lammps-shell/*  @akohlmey
+tools/msi2lmp/*       @akohlmey
 tools/offline/*       @rbberger
+tools/singularity/*   @akohlmey @rbberger
+tools/swig/*          @akohlmey
+tools/valgrind/*      @akohlmey
+tools/vim/*           @hammondkd
 
 # tests
-unittest/*            @akohlmey @rbberger
+unittest/*            @akohlmey
 
 # cmake
 cmake/*               @junghans @rbberger
+cmake/Modules/LAMMPSInterfacePlugin.cmake @akohlmey
+cmake/Modules/MPI4WIN.cmake @akohlmey
+cmake/Modules/OpenCLLoader.cmake @akohlmey
 cmake/Modules/Packages/COLVARS.cmake @junghans @rbberger @giacomofiorin
 cmake/Modules/Packages/KIM.cmake @junghans @rbberger @ellio167
 cmake/presets/*.cmake @akohlmey
@@ -147,13 +158,12 @@ cmake/presets/*.cmake @akohlmey
 python/*              @rbberger
 
 # fortran
-fortran/*             @akohlmey
+fortran/*             @akohlmey @hammondkd
 
 # docs
-doc/utils/*/*         @rbberger
-doc/Makefile          @rbberger
-doc/README            @rbberger
+doc/*                 @akohlmey
 examples/plugin/*     @akohlmey
+examples/PACKAGES/pace/plugin/*     @akohlmey
 
 # for releases
 src/version.h         @sjplimp
diff --git a/.github/ISSUE_TEMPLATE/help_request.md b/.github/ISSUE_TEMPLATE/help_request.md
index 5e5b3ebffd..bde37650b2 100644
--- a/.github/ISSUE_TEMPLATE/help_request.md
+++ b/.github/ISSUE_TEMPLATE/help_request.md
@@ -1,6 +1,6 @@
 ---
 name: Request for Help
-about: "Don't post help requests here, email the lammps-users mailing list"
+about: "Don't post help requests here, post in the LAMMPS forum"
 title: ""
 labels: invalid
 assignees: ''
@@ -8,8 +8,9 @@ assignees: ''
 ---
 
 Please **do not** post requests for help (e.g. with installing or using LAMMPS) here.
-Instead send an e-mail to the lammps-users mailing list.
+Instead, you can post to the LAMMPS category in the Materials Science Community
+Discourse forum at: https://matsci.org/lammps/
 
 This issue tracker is for tracking LAMMPS development related issues only.
 
-Thanks for your cooperation.
+Thank you in advance for your cooperation.
diff --git a/.github/codecov.yml b/.github/codecov.yml
index 4645f52f7f..3c4ff888a4 100644
--- a/.github/codecov.yml
+++ b/.github/codecov.yml
@@ -7,7 +7,7 @@ coverage:
         threshold: 10%
         only_pulls: false
         branches:
-          - "master"
+          - "develop"
         flags:
           - "unit"
         paths:
@@ -16,14 +16,14 @@ coverage:
     project:
         default:
             branches:
-              - "master"
+              - "develop"
             paths:
               - "src"
             informational: true
     patch:
         default:
             branches:
-              - "master"
+              - "develop"
             paths:
               - "src"
             informational: true
diff --git a/.github/workflows/compile-msvc.yml b/.github/workflows/compile-msvc.yml
index 7747be7b46..5080466728 100644
--- a/.github/workflows/compile-msvc.yml
+++ b/.github/workflows/compile-msvc.yml
@@ -3,7 +3,11 @@ name: "Native Windows Compilation and Unit Tests"
 
 on:
   push:
-    branches: [develop]
+    branches:
+      - develop
+  pull_request:
+    branches:
+      - develop
 
   workflow_dispatch:
 
@@ -22,15 +26,19 @@ jobs:
     - name: Select Python version
       uses: actions/setup-python@v4
       with:
-        python-version: '3.10'
+        python-version: '3.11'
 
     - name: Building LAMMPS via CMake
       shell: bash
       run: |
         python3 -m pip install numpy
         python3 -m pip install pyyaml
+        nuget install MSMPIsdk
+        nuget install MSMPIDIST
         cmake -C cmake/presets/windows.cmake \
               -D PKG_PYTHON=on \
+              -D WITH_PNG=off \
+              -D WITH_JPEG=off \
               -S cmake -B build \
               -D BUILD_SHARED_LIBS=on \
               -D LAMMPS_EXCEPTIONS=on \
@@ -46,4 +54,4 @@ jobs:
     - name: Run Unit Tests
       working-directory: build
       shell: bash
-      run: ctest -V -C Release
+      run: ctest -V -C Release -E FixTimestep:python_move_nve
diff --git a/.github/workflows/unittest-macos.yml b/.github/workflows/unittest-macos.yml
index e6e5ccfdc8..2d29eac83e 100644
--- a/.github/workflows/unittest-macos.yml
+++ b/.github/workflows/unittest-macos.yml
@@ -3,7 +3,11 @@ name: "Unittest for MacOS"
 
 on:
   push:
-    branches: [develop]
+    branches:
+      - develop
+  pull_request:
+    branches:
+      - develop
 
   workflow_dispatch:
 
@@ -39,6 +43,7 @@ jobs:
       working-directory: build
       run: |
         ccache -z
+        python3 -m pip install numpy
         python3 -m pip install pyyaml
         cmake -C ../cmake/presets/clang.cmake \
               -C ../cmake/presets/most.cmake \
diff --git a/CITATION.cff b/CITATION.cff
new file mode 100644
index 0000000000..a8712ddcf2
--- /dev/null
+++ b/CITATION.cff
@@ -0,0 +1,91 @@
+# YAML 1.2
+---
+cff-version: 1.2.0
+title: "LAMMPS: Large-scale Atomic/Molecular Massively Parallel Simulator"
+type: software
+authors:
+  - family-names: "Plimpton"
+    given-names: "Steven J."
+  - family-names: "Kohlmeyer"
+    given-names: "Axel"
+    orcid: "https://orcid.org/0000-0001-6204-6475"
+  - family-names: "Thompson"
+    given-names: "Aidan P."
+    orcid: "https://orcid.org/0000-0002-0324-9114"
+  - family-names: "Moore"
+    given-names: "Stan G."
+  - family-names: "Berger"
+    given-names: "Richard"
+    orcid: "https://orcid.org/0000-0002-3044-8266"
+doi: 10.5281/zenodo.3726416
+license: GPL-2.0-only
+url: https://www.lammps.org
+repository-code: https://github.com/lammps/lammps/
+keywords:
+  - "Molecular Dynamics"
+  - "Materials Modeling"
+message: "If you are referencing LAMMPS in a publication, please cite the paper below."
+preferred-citation:
+  type: article
+  doi: "10.1016/j.cpc.2021.108171"
+  url: "https://www.sciencedirect.com/science/article/pii/S0010465521002836"
+  authors:
+  - family-names: "Thompson"
+    given-names: "Aidan P."
+    orcid: "https://orcid.org/0000-0002-0324-9114"
+  - family-names: "Aktulga"
+    given-names: "H. Metin"
+  - family-names: "Berger"
+    given-names: "Richard"
+    orcid: "https://orcid.org/0000-0002-3044-8266"
+  - family-names: "Bolintineanu"
+    given-names: "Dan S."
+  - family-names: "Brown"
+    given-names: "W. Michael"
+  - family-names: "Crozier"
+    given-names: "Paul S."
+  - family-names: "in 't Veld"
+    given-names: "Pieter J."
+  - family-names: "Kohlmeyer"
+    given-names: "Axel"
+    orcid: "https://orcid.org/0000-0001-6204-6475"
+  - family-names: "Moore"
+    given-names: "Stan G."
+  - family-names: "Nguyen"
+    given-names: "Trung Dac"
+  - family-names: "Shan"
+    given-names: "Ray"
+  - family-names: "Stevens"
+    given-names: "Mark J."
+  - family-names: "Tranchida"
+    given-names: "Julien"
+  - family-names: "Trott"
+    given-names: "Christian"
+  - family-names: "Plimpton"
+    given-names: "Steven J."
+  title: "LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales"
+  journal: "Computer Physics Communications"
+  keywords:
+   - Molecular dynamics
+   - Materials modeling
+   - Parallel algorithms
+   - LAMMPS
+  month: 2
+  volume: 271
+  issn: 0010-4655
+  pages: 108171
+  year: 2022
+references:
+ - title: "Fast Parallel Algorithms for Short-Range Molecular Dynamics"
+   type: article
+   journal: Journal of Computational Physics
+   volume: 117
+   number: 1
+   pages: "1-19"
+   year: 1995
+   issn: 0021-9991
+   doi: 10.1006/jcph.1995.1039
+   url: https://www.sciencedirect.com/science/article/pii/S002199918571039X
+   authors:
+   - family-names: "Plimpton"
+     given-names: "Steve"
diff --git a/README b/README
index bb0f335848..c25506e2c0 100644
--- a/README
+++ b/README
@@ -16,8 +16,8 @@ National Laboratories, a US Department of Energy facility, with
 funding from the DOE.  It is an open-source code, distributed freely
 under the terms of the GNU Public License (GPL) version 2.
 
-The primary author of the code is Steve Plimpton, who can be emailed
-at sjplimp@sandia.gov.  The LAMMPS WWW Site at www.lammps.org has
+The code is maintained by the LAMMPS development team who can be emailed
+at developers@lammps.org.  The LAMMPS WWW Site at www.lammps.org has
 more information about the code and its uses.
 
 The LAMMPS distribution includes the following files and directories:
diff --git a/SECURITY.md b/SECURITY.md
index f06b781d11..7b0ed1f560 100644
--- a/SECURITY.md
+++ b/SECURITY.md
@@ -14,14 +14,14 @@ and tested by the LAMMPS developers, so it is easy to import bad
 behavior from calling functions in one of those libraries.
 
 Thus is is quite easy to crash LAMMPS through malicious input and do all
-kinds of filesystem manipulations.  And because of that LAMMPS should
+kinds of file system manipulations.  And because of that LAMMPS should
 **NEVER** be compiled or **run** as superuser, either from a "root" or
 "administrator" account directly or indirectly via "sudo" or "su".
 
 Therefore what could be seen as a security vulnerability is usually
-either a user mistake or a bug in the code.  Bugs can be reported in
-the LAMMPS project
-[issue tracker on GitHub](https://github.com/lammps/lammps/issues).
+either a user mistake or a bug in the code.  Bugs can be reported in the
+LAMMPS project [issue tracker on
+GitHub](https://github.com/lammps/lammps/issues).
 
 To mitigate issues with using homoglyphs or bidirectional reordering in
 unicode, which have been demonstrated as a vector to obfuscate and hide
@@ -30,10 +30,18 @@ for unicode characters and only all-ASCII source code is accepted.
 
 # Version Updates
 
-LAMMPS follows continuous release development model.  We aim to keep all
-release versions (stable or patch) fully functional and employ a variety
-of automatic testing procedures to detect failures of existing
-functionality from adding new features before releases are made.  Thus
-bugfixes and updates are only integrated into the current development
-branch and thus the next (patch) release and users are recommended to
-update regularly.
+LAMMPS follows continuous release development model.  We aim to keep to
+keep the development version (develop branch) always fully functional
+and employ a variety of automatic testing procedures to detect failures
+of existing functionality from adding or modifying features.  Most of
+those tests are run on pull requests *before* merging to the development
+branch.  The develop branch is protected, so all changes *must* be
+submitted as a pull request and thus cannot avoid the automated tests.
+
+Additional tests are run *after* merging.  Before releases are made
+*all* tests must have cleared.  Then a release tag is applied and the
+release branch fast-forwarded to that tag.  Bug fixes and updates are
+applied to the current development branch and thus will be available in
+the next (patch) release.  For stable releases, selected bug fixes are
+back-ported and occasionally published as update releases.  There are
+only updates to the latest stable release.

From 30564ed8b7918a9fa9f157562be60f703a721cc5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 10 Jan 2023 12:16:59 -0500
Subject: [PATCH 212/488] import traditional build system updates and fixes
 from develop branch

---
 src/ADIOS/Install.sh          |  4 ++--
 src/ATC/Install.sh            |  4 ++--
 src/AWPMD/Install.sh          |  4 ++--
 src/COLVARS/Install.sh        |  4 ++--
 src/COMPRESS/Install.sh       |  4 ++--
 src/Depend.sh                 |  7 +++++-
 src/ELECTRODE/Install.sh      |  8 +++----
 src/EXTRA-MOLECULE/Install.sh | 40 +++++++++++++++++++++++++++++++++++
 src/GPU/Install.sh            |  4 ++--
 src/H5MD/Install.sh           |  4 ++--
 src/KIM/Install.sh            |  4 ++--
 src/KOKKOS/Install.sh         |  4 ++--
 src/LATTE/Install.sh          |  4 ++--
 src/MACHDYN/Install.sh        |  4 ++--
 src/MDI/Install.sh            |  4 ++--
 src/MESONT/Install.sh         |  4 ++--
 src/ML-HDNNP/Install.sh       |  4 ++--
 src/ML-IAP/Install.sh         |  6 +++---
 src/ML-PACE/Install.sh        |  4 ++--
 src/ML-QUIP/Install.sh        |  4 ++--
 src/MOLFILE/Install.sh        |  4 ++--
 src/MSCG/Install.sh           |  4 ++--
 src/Makefile                  |  2 +-
 src/NETCDF/Install.sh         |  4 ++--
 src/OPENMP/Install.sh         | 21 ++++--------------
 src/PLUGIN/Install.sh         |  4 ++--
 src/PLUMED/Install.sh         |  4 ++--
 src/POEMS/Install.sh          |  4 ++--
 src/PYTHON/Install.sh         |  4 ++--
 src/QMMM/Install.sh           |  4 ++--
 src/VORONOI/Install.sh        |  4 ++--
 src/VTK/Install.sh            |  4 ++--
 32 files changed, 110 insertions(+), 78 deletions(-)
 create mode 100644 src/EXTRA-MOLECULE/Install.sh

diff --git a/src/ADIOS/Install.sh b/src/ADIOS/Install.sh
index bd0acb1414..0ee2c5428e 100644
--- a/src/ADIOS/Install.sh
+++ b/src/ADIOS/Install.sh
@@ -69,7 +69,7 @@ adios_SYSLIB=${ADIOS2_LIB}
     fi
 
     if (test -e ../Makefile.package.settings) then
-      sed -i -e '/^include.*ADIOS.*$/d' ../Makefile.package.settings
+      sed -i -e '/^[ \t]*include.*ADIOS.*$/d' ../Makefile.package.settings
       # multiline form needed for BSD sed on Macs
       sed -i -e '4 i \
 include ../ADIOS/Makefile.lammps
@@ -85,7 +85,7 @@ elif (test $1 = 0) then
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*ADIOS.*$/d' ../Makefile.package.settings
+    sed -i -e '/^[ \t]*include.*ADIOS.*$/d' ../Makefile.package.settings
   fi
 
   rm -f Makefile.lammps
diff --git a/src/ATC/Install.sh b/src/ATC/Install.sh
index e1dacdd7d6..2194685f92 100755
--- a/src/ATC/Install.sh
+++ b/src/ATC/Install.sh
@@ -60,7 +60,7 @@ if (test $1 = 1) then
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*atc.*$/d' ../Makefile.package.settings
+    sed -i -e '/^[ \t]*include.*atc.*$/d' ../Makefile.package.settings
     # multiline form needed for BSD sed on Macs
     sed -i -e '4 i \
 include ..\/..\/lib\/atc\/Makefile.lammps
@@ -74,7 +74,7 @@ elif (test $1 = 0) then
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*atc.*$/d' ../Makefile.package.settings
+    sed -i -e '/^[ \t]*include.*atc.*$/d' ../Makefile.package.settings
   fi
 
 fi
diff --git a/src/AWPMD/Install.sh b/src/AWPMD/Install.sh
index 70e87c3fbc..0e2e2d3473 100755
--- a/src/AWPMD/Install.sh
+++ b/src/AWPMD/Install.sh
@@ -46,7 +46,7 @@ if (test $1 = 1) then
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*awpmd.*$/d' ../Makefile.package.settings
+    sed -i -e '/^[ \t]*include.*awpmd.*$/d' ../Makefile.package.settings
     # multiline form needed for BSD sed on Macs
     sed -i -e '4 i \
 include ..\/..\/lib\/awpmd\/Makefile.lammps
@@ -60,7 +60,7 @@ elif (test $1 = 0) then
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*awpmd.*$/d' ../Makefile.package.settings
+    sed -i -e '/^[ \t]*include.*awpmd.*$/d' ../Makefile.package.settings
   fi
 
 fi
diff --git a/src/COLVARS/Install.sh b/src/COLVARS/Install.sh
index d67883a416..ebabfd7a1e 100755
--- a/src/COLVARS/Install.sh
+++ b/src/COLVARS/Install.sh
@@ -47,7 +47,7 @@ if (test $1 = 1) then
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*colvars.*$/d' ../Makefile.package.settings
+    sed -i -e '/^[ \t]*include.*colvars.*$/d' ../Makefile.package.settings
     # multiline form needed for BSD sed on Macs
     sed -i -e '4 i \
 include ..\/..\/lib\/colvars\/Makefile.lammps
@@ -62,7 +62,7 @@ elif (test $1 = 0) then
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*colvars.*$/d' ../Makefile.package.settings
+    sed -i -e '/^[ \t]*include.*colvars.*$/d' ../Makefile.package.settings
   fi
 
 fi
diff --git a/src/COMPRESS/Install.sh b/src/COMPRESS/Install.sh
index ab9dac33dc..c0d926cba4 100755
--- a/src/COMPRESS/Install.sh
+++ b/src/COMPRESS/Install.sh
@@ -44,7 +44,7 @@ if (test $1 = 1) then
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*compress.*$/d' ../Makefile.package.settings
+    sed -i -e '/^[ \t]*include.*compress.*$/d' ../Makefile.package.settings
     # multiline form needed for BSD sed on Macs
     sed -i -e '4 i \
 include ..\/..\/lib\/compress\/Makefile.lammps
@@ -58,7 +58,7 @@ elif (test $1 = 0) then
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*compress.*$/d' ../Makefile.package.settings
+    sed -i -e '/^[ \t]*include.*compress.*$/d' ../Makefile.package.settings
   fi
 
 fi
diff --git a/src/Depend.sh b/src/Depend.sh
index 8046fd2636..c35b4b8431 100755
--- a/src/Depend.sh
+++ b/src/Depend.sh
@@ -121,12 +121,17 @@ fi
 if (test $1 = "MANYBODY") then
   depend ATC
   depend GPU
+  depend INTEL
   depend KOKKOS
   depend OPT
   depend QEQ
   depend OPENMP
 fi
 
+if (test $1 = "MC") then
+  depend MISC
+fi
+
 if (test $1 = "MOLECULE") then
   depend EXTRA-MOLECULE
   depend GPU
@@ -159,8 +164,8 @@ if (test $1 = "ML-PACE") then
 fi
 
 if (test $1 = "ML-SNAP") then
-  depend KOKKOS
   depend ML-IAP
+  depend KOKKOS
 fi
 
 if (test $1 = "CG-SDK") then
diff --git a/src/ELECTRODE/Install.sh b/src/ELECTRODE/Install.sh
index 65d0b404da..561df0dce0 100755
--- a/src/ELECTRODE/Install.sh
+++ b/src/ELECTRODE/Install.sh
@@ -49,11 +49,11 @@ if (test $1 = 1) then
         sed -i -e 's|^PKG_SYSLIB =[ \t]*|&$(electrode_SYSLIB) |' ../Makefile.package
     fi
     if (test -e ../Makefile.package.settings) then
-        sed -i -e '/^include.*electrode.*$/d' ../Makefile.package.settings
+        sed -i -e '/^[ \t]*include.*electrode.*$/d' ../Makefile.package.settings
         # multiline form needed for BSD sed on Macs
         sed -i -e '4 i \
-            include ..\/..\/lib\/electrode\/Makefile.lammps
-                    ' ../Makefile.package.settings
+include ..\/..\/lib\/electrode\/Makefile.lammps
+' ../Makefile.package.settings
     fi
 
 elif (test $1 = 0) then
@@ -61,7 +61,7 @@ elif (test $1 = 0) then
         sed -i -e 's/[^ \t]*electrode[^ \t]* //g' ../Makefile.package
     fi
     if (test -e ../Makefile.package.settings) then
-        sed -i -e '/^include.*electrode.*$/d' ../Makefile.package.settings
+        sed -i -e '/^[ \t]*include.*electrode.*$/d' ../Makefile.package.settings
     fi
 fi
 
diff --git a/src/EXTRA-MOLECULE/Install.sh b/src/EXTRA-MOLECULE/Install.sh
new file mode 100644
index 0000000000..37a61b1ab6
--- /dev/null
+++ b/src/EXTRA-MOLECULE/Install.sh
@@ -0,0 +1,40 @@
+# Install/unInstall package files in LAMMPS
+# mode = 0/1/2 for uninstall/install/update
+
+mode=$1
+
+# enforce using portable C locale
+LC_ALL=C
+export LC_ALL
+
+# arg1 = file, arg2 = file it depends on
+
+action () {
+  if (test $mode = 0) then
+    rm -f ../$1
+  elif (! cmp -s $1 ../$1) then
+    if (test -z "$2" || test -e ../$2) then
+      cp $1 ..
+      if (test $mode = 2) then
+        echo "  updating src/$1"
+      fi
+    fi
+  elif (test -n "$2") then
+    if (test ! -e ../$2) then
+      rm -f ../$1
+    fi
+  fi
+}
+
+# some styles in EXTRA-MOLECULE have base classes in MOLECULE
+
+if (test $1 = 1) then
+  if (test ! -e ../bond_fene.cpp) then
+    echo "Must install MOLECULE package with EXTRA-MOLECULE package"
+    exit 1
+  fi
+fi
+
+for file in *.cpp *.h; do
+    action ${file}
+done
diff --git a/src/GPU/Install.sh b/src/GPU/Install.sh
index f13e87d317..663bb3e3f6 100755
--- a/src/GPU/Install.sh
+++ b/src/GPU/Install.sh
@@ -176,7 +176,7 @@ if (test $1 = 1) then
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*gpu.*$/d' ../Makefile.package.settings
+    sed -i -e '/^[ \t]*include.*gpu.*$/d' ../Makefile.package.settings
     # multiline form needed for BSD sed on Macs
     sed -i -e '4 i \
 include ..\/..\/lib\/gpu\/Makefile.lammps
@@ -191,7 +191,7 @@ elif (test $1 = 0) then
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*gpu.*$/d' ../Makefile.package.settings
+    sed -i -e '/^[ \t]*include.*gpu.*$/d' ../Makefile.package.settings
   fi
 
 fi
diff --git a/src/H5MD/Install.sh b/src/H5MD/Install.sh
index 1070afaa96..ee442d80bc 100755
--- a/src/H5MD/Install.sh
+++ b/src/H5MD/Install.sh
@@ -45,7 +45,7 @@ if (test $1 = 1) then
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*h5md.*$/d' ../Makefile.package.settings
+    sed -i -e '/^[ \t]*include.*h5md.*$/d' ../Makefile.package.settings
     # multiline form needed for BSD sed on Macs
     sed -i -e '4 i \
 include ..\/..\/lib\/h5md\/Makefile.lammps
@@ -60,7 +60,7 @@ elif (test $1 = 0) then
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*h5md.*$/d' ../Makefile.package.settings
+    sed -i -e '/^[ \t]*include.*h5md.*$/d' ../Makefile.package.settings
   fi
 
 fi
diff --git a/src/KIM/Install.sh b/src/KIM/Install.sh
index 7ddb9c8227..533f4f997a 100755
--- a/src/KIM/Install.sh
+++ b/src/KIM/Install.sh
@@ -44,7 +44,7 @@ if (test $1 = 1) then
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*kim.*$/d' ../Makefile.package.settings
+    sed -i -e '/^[ \t]*include.*kim.*$/d' ../Makefile.package.settings
     # multiline form needed for BSD sed on Macs
     sed -i -e '4 i \
 include ..\/..\/lib\/kim\/Makefile.lammps
@@ -58,7 +58,7 @@ elif (test $1 = 0) then
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*kim.*$/d' ../Makefile.package.settings
+    sed -i -e '/^[ \t]*include.*kim.*$/d' ../Makefile.package.settings
   fi
 
 fi
diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh
index 022da7855a..6433fae2cb 100755
--- a/src/KOKKOS/Install.sh
+++ b/src/KOKKOS/Install.sh
@@ -351,7 +351,7 @@ if (test $1 = 1) then
 
   if (test -e ../Makefile.package.settings) then
     sed -i -e '/CXX\ =\ \$(CC)/d' ../Makefile.package.settings
-    sed -i -e '/^include.*kokkos.*$/d' ../Makefile.package.settings
+    sed -i -e '/^[ \t]include.*kokkos.*$/d' ../Makefile.package.settings
     # multiline form needed for BSD sed on Macs
     sed -i -e '4 i \
 CXX = $(CC)
@@ -378,7 +378,7 @@ elif (test $1 = 0) then
 
   if (test -e ../Makefile.package.settings) then
     sed -i -e '/CXX\ =\ \$(CC)/d' ../Makefile.package.settings
-    sed -i -e '/^include.*kokkos.*$/d' ../Makefile.package.settings
+    sed -i -e '/^[ \t]*include.*kokkos.*$/d' ../Makefile.package.settings
   fi
 
 fi
diff --git a/src/LATTE/Install.sh b/src/LATTE/Install.sh
index 73f8bc24cb..4d895ca434 100755
--- a/src/LATTE/Install.sh
+++ b/src/LATTE/Install.sh
@@ -47,7 +47,7 @@ if (test $1 = 1) then
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*latte.*$/d' ../Makefile.package.settings
+    sed -i -e '/^[ \t]*include.*latte.*$/d' ../Makefile.package.settings
     # multiline form needed for BSD sed on Macs
     sed -i -e '4 i \
 include ..\/..\/lib\/latte\/Makefile.lammps
@@ -61,7 +61,7 @@ elif (test $1 = 0) then
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*latte.*$/d' ../Makefile.package.settings
+    sed -i -e '/^[ \t]*include.*latte.*$/d' ../Makefile.package.settings
   fi
 
 fi
diff --git a/src/MACHDYN/Install.sh b/src/MACHDYN/Install.sh
index bf18c332f3..604f53f8b1 100755
--- a/src/MACHDYN/Install.sh
+++ b/src/MACHDYN/Install.sh
@@ -45,7 +45,7 @@ if (test $1 = 1) then
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*machdyn.*$/d' ../Makefile.package.settings
+    sed -i -e '/^[ \t]*include.*machdyn.*$/d' ../Makefile.package.settings
     # multiline form needed for BSD sed on Macs
     sed -i -e '4 i \
 include ..\/..\/lib\/machdyn\/Makefile.lammps
@@ -59,7 +59,7 @@ elif (test $1 = 0) then
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*machdyn.*$/d' ../Makefile.package.settings
+    sed -i -e '/^[ \t]*include.*machdyn.*$/d' ../Makefile.package.settings
   fi
 
 fi
diff --git a/src/MDI/Install.sh b/src/MDI/Install.sh
index bc19162a17..804e66be5e 100755
--- a/src/MDI/Install.sh
+++ b/src/MDI/Install.sh
@@ -49,7 +49,7 @@ if (test $1 = 1) then
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*mdi.*$/d' ../Makefile.package.settings
+    sed -i -e '/^[ \t]*include.*mdi.*$/d' ../Makefile.package.settings
     # multiline form needed for BSD sed on Macs
     sed -i -e '4 i \
 include ..\/..\/lib\/mdi\/Makefile.lammps
@@ -65,7 +65,7 @@ elif (test $1 = 0) then
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*mdi.*$/d' ../Makefile.package.settings
+    sed -i -e '/^[ \t]*include.*mdi.*$/d' ../Makefile.package.settings
   fi
 
 fi
diff --git a/src/MESONT/Install.sh b/src/MESONT/Install.sh
index 6e51bfae64..09e6c03dde 100644
--- a/src/MESONT/Install.sh
+++ b/src/MESONT/Install.sh
@@ -47,7 +47,7 @@ if (test $1 = 1) then
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*mesont.*$/d' ../Makefile.package.settings
+    sed -i -e '/^[ \t]*include.*mesont.*$/d' ../Makefile.package.settings
     # multiline form needed for BSD sed on Macs
     sed -i -e '4 i \
 include ..\/..\/lib\/mesont\/Makefile.lammps
@@ -61,7 +61,7 @@ elif (test $1 = 0) then
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*mesont.*$/d' ../Makefile.package.settings
+    sed -i -e '/^[ \t]*include.*mesont.*$/d' ../Makefile.package.settings
   fi
 
 fi
diff --git a/src/ML-HDNNP/Install.sh b/src/ML-HDNNP/Install.sh
index 74e5f1b91e..f343f38851 100644
--- a/src/ML-HDNNP/Install.sh
+++ b/src/ML-HDNNP/Install.sh
@@ -46,7 +46,7 @@ if (test $1 = 1) then
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*hdnnp.*$/d' ../Makefile.package.settings
+    sed -i -e '/^[ \t]*include.*hdnnp.*$/d' ../Makefile.package.settings
     # multiline form needed for BSD sed on Macs
     sed -i -e '4 i \
 include ..\/..\/lib\/hdnnp\/Makefile.lammps
@@ -60,7 +60,7 @@ elif (test $1 = 0) then
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*hdnnp.*$/d' ../Makefile.package.settings
+    sed -i -e '/^[ \t]*include.*hdnnp.*$/d' ../Makefile.package.settings
   fi
 
 fi
diff --git a/src/ML-IAP/Install.sh b/src/ML-IAP/Install.sh
index 3a1a7493aa..406449ac33 100755
--- a/src/ML-IAP/Install.sh
+++ b/src/ML-IAP/Install.sh
@@ -51,7 +51,7 @@ if (test $1 = 1) then
       sed -i -e 's|^PKG_INC =[ \t]*|&-DMLIAP_PYTHON |' ../Makefile.package
     fi
     if (test -e ../Makefile.package.settings) then
-      sed -i -e '/^include.*python.*mliap_python.*$/d' ../Makefile.package.settings
+      sed -i -e '/^[ \t]*include.*python.*mliap_python.*$/d' ../Makefile.package.settings
       # multiline form needed for BSD sed on Macs
       sed -i -e '4 i \
 include ..\/..\/lib\/python\/Makefile.mliap_python
@@ -66,7 +66,7 @@ elif (test $1 = 0) then
     sed -i -e 's/[^ \t]*-DMLIAP_PYTHON[^ \t]* //g' ../Makefile.package
   fi
   rm -f ../mliap_model_python_couple.cpp ../mliap_model_python_couple.h
-  sed -i -e '/^include.*python.*mliap_python.*$/d' ../Makefile.package.settings
+  sed -i -e '/^[ \t]*include.*python.*mliap_python.*$/d' ../Makefile.package.settings
 
 elif (test $1 = 2) then
   if (type cythonize > /dev/null 2>&1 && test -e ../python_impl.cpp) then
@@ -79,7 +79,7 @@ elif (test $1 = 2) then
       sed -i -e 's|^PKG_INC =[ \t]*|&-DMLIAP_PYTHON |' ../Makefile.package
     fi
     if (test -e ../Makefile.package.settings) then
-      sed -i -e '/^include.*python.*mliap_python.*$/d' ../Makefile.package.settings
+      sed -i -e '/^[ \t]*include.*python.*mliap_python.*$/d' ../Makefile.package.settings
       # multiline form needed for BSD sed on Macs
       sed -i -e '4 i \
 include ..\/..\/lib\/python\/Makefile.mliap_python
diff --git a/src/ML-PACE/Install.sh b/src/ML-PACE/Install.sh
index c099ddd2c4..c0a0958424 100644
--- a/src/ML-PACE/Install.sh
+++ b/src/ML-PACE/Install.sh
@@ -44,7 +44,7 @@ if (test $1 = 1) then
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*pace.*$/d' ../Makefile.package.settings
+    sed -i -e '/^[ \t]*include.*pace.*$/d' ../Makefile.package.settings
     # multiline form needed for BSD sed on Macs
     sed -i -e '4 i \
 include ..\/..\/lib\/pace\/Makefile.lammps
@@ -58,7 +58,7 @@ elif (test $1 = 0) then
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*pace.*$/d' ../Makefile.package.settings
+    sed -i -e '/^[ \t]*include.*pace.*$/d' ../Makefile.package.settings
   fi
 
 fi
diff --git a/src/ML-QUIP/Install.sh b/src/ML-QUIP/Install.sh
index 20174e664a..03f93c14b8 100755
--- a/src/ML-QUIP/Install.sh
+++ b/src/ML-QUIP/Install.sh
@@ -44,7 +44,7 @@ if (test $1 = 1) then
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*quip.*$/d' ../Makefile.package.settings
+    sed -i -e '/^[ \t]*include.*quip.*$/d' ../Makefile.package.settings
     # multiline form needed for BSD sed on Macs
     sed -i -e '4 i \
 include ..\/..\/lib\/quip\/Makefile.lammps\
@@ -58,7 +58,7 @@ elif (test $1 = 0) then
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*quip.*$/d' ../Makefile.package.settings
+    sed -i -e '/^[ \t]*include.*quip.*$/d' ../Makefile.package.settings
   fi
 
 fi
diff --git a/src/MOLFILE/Install.sh b/src/MOLFILE/Install.sh
index 85885f66b9..3ae4357ade 100755
--- a/src/MOLFILE/Install.sh
+++ b/src/MOLFILE/Install.sh
@@ -44,7 +44,7 @@ if (test $1 = 1) then
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*molfile.*$/d' ../Makefile.package.settings
+    sed -i -e '/^[ \t]*include.*molfile.*$/d' ../Makefile.package.settings
     # multiline form needed for BSD sed on Macs
     sed -i -e '4 i \
 include ..\/..\/lib\/molfile\/Makefile.lammps
@@ -58,7 +58,7 @@ elif (test $1 = 0) then
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*molfile.*$/d' ../Makefile.package.settings
+    sed -i -e '/^[ \t]*include.*molfile.*$/d' ../Makefile.package.settings
   fi
 
 fi
diff --git a/src/MSCG/Install.sh b/src/MSCG/Install.sh
index 353403c7da..67f0f837ce 100755
--- a/src/MSCG/Install.sh
+++ b/src/MSCG/Install.sh
@@ -43,7 +43,7 @@ if (test $1 = 1) then
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*mscg.*$/d' ../Makefile.package.settings
+    sed -i -e '/^[ \t]*include.*mscg.*$/d' ../Makefile.package.settings
     # multiline form needed for BSD sed on Macs
     sed -i -e '4 i \
 include ..\/..\/lib\/mscg\/Makefile.lammps
@@ -57,7 +57,7 @@ elif (test $1 = 0) then
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*mscg.*$/d' ../Makefile.package.settings
+    sed -i -e '/^[ \t]*include.*mscg.*$/d' ../Makefile.package.settings
   fi
 
 fi
diff --git a/src/Makefile b/src/Makefile
index 649a1ad002..5766efca58 100644
--- a/src/Makefile
+++ b/src/Makefile
@@ -54,7 +54,7 @@ PACKAGE = \
 	awpmd \
 	bocs \
 	body \
-        bpm \
+	bpm \
 	brownian \
 	cg-dna \
 	cg-sdk \
diff --git a/src/NETCDF/Install.sh b/src/NETCDF/Install.sh
index 4d21f0f894..8c70d84fd8 100755
--- a/src/NETCDF/Install.sh
+++ b/src/NETCDF/Install.sh
@@ -42,7 +42,7 @@ if (test $1 = 1) then
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*netcdf.*$/d' ../Makefile.package.settings
+    sed -i -e '/^[ \t]*include.*netcdf.*$/d' ../Makefile.package.settings
     # multiline form needed for BSD sed on Macs
     sed -i -e '4 i \
 include ..\/..\/lib\/netcdf\/Makefile.lammps
@@ -57,7 +57,7 @@ elif (test $1 = 0) then
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*netcdf.*$/d' ../Makefile.package.settings
+    sed -i -e '/^[ \t]*include.*netcdf.*$/d' ../Makefile.package.settings
   fi
 
 fi
diff --git a/src/OPENMP/Install.sh b/src/OPENMP/Install.sh
index 4b090bd6c1..b79b3b2f21 100755
--- a/src/OPENMP/Install.sh
+++ b/src/OPENMP/Install.sh
@@ -57,17 +57,11 @@ if (test $mode = 1) then
     sed -i -e 's|^PKG_INC =[ \t]*|&-DLMP_OPENMP |' ../Makefile.package
   fi
 
-  # need to delete a bunch of dependency files because they
-  # indirectly depend on user_cuda.h
-
-  for f in finish.d modify_cuda.d
-  do \
-    rm -f ../Obj_*/$f
-  done
-
   # force rebuild of files with LMP_OPENMP switch
 
   touch ../accelerator_omp.h
+  touch ../info.cpp
+  touch ../finish.cpp
 
 elif (test $mode = 0) then
 
@@ -75,16 +69,9 @@ elif (test $mode = 0) then
     sed -i -e 's/[^ \t]*OPENMP[^ \t]* //' ../Makefile.package
   fi
 
-  # need to delete a bunch of dependency files because they
-  # indirectly depend on user_cuda.h
-
-  for f in finish.d modify_cuda.d
-  do \
-    rm -f ../Obj_*/$f
-  done
-
   # force rebuild of files with LMP_OPENMP switch
 
   touch ../accelerator_omp.h
-
+  touch ../info.cpp
+  touch ../finish.cpp
 fi
diff --git a/src/PLUGIN/Install.sh b/src/PLUGIN/Install.sh
index 0df642193e..86de36d7df 100755
--- a/src/PLUGIN/Install.sh
+++ b/src/PLUGIN/Install.sh
@@ -44,7 +44,7 @@ if (test $1 = 1) then
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*plugin.*$/d' ../Makefile.package.settings
+    sed -i -e '/^[ \t]*include.*plugin.*$/d' ../Makefile.package.settings
     # multiline form needed for BSD sed on Macs
     sed -i -e '4 i \
 include ..\/..\/lib\/plugin\/Makefile.lammps
@@ -58,7 +58,7 @@ elif (test $1 = 0) then
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*plugin.*$/d' ../Makefile.package.settings
+    sed -i -e '/^[ \t]*include.*plugin.*$/d' ../Makefile.package.settings
   fi
 
 fi
diff --git a/src/PLUMED/Install.sh b/src/PLUMED/Install.sh
index f879d42feb..500a55ec77 100755
--- a/src/PLUMED/Install.sh
+++ b/src/PLUMED/Install.sh
@@ -45,7 +45,7 @@ if (test $1 = 1) then
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*plumed.*$/d' ../Makefile.package.settings
+    sed -i -e '/^[ \t]*include.*plumed.*$/d' ../Makefile.package.settings
     # multiline form needed for BSD sed on Macs
     sed -i -e '4 i \
 include ..\/..\/lib\/plumed\/Makefile.lammps
@@ -59,7 +59,7 @@ elif (test $1 = 0) then
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*plumed.*$/d' ../Makefile.package.settings
+    sed -i -e '/^[ \t]*include.*plumed.*$/d' ../Makefile.package.settings
   fi
 
 fi
diff --git a/src/POEMS/Install.sh b/src/POEMS/Install.sh
index be407d76f0..37f8404738 100755
--- a/src/POEMS/Install.sh
+++ b/src/POEMS/Install.sh
@@ -44,7 +44,7 @@ if (test $1 = 1) then
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*poems.*$/d' ../Makefile.package.settings
+    sed -i -e '/^[ \t]*include.*poems.*$/d' ../Makefile.package.settings
     # multiline form needed for BSD sed on Macs
     sed -i -e '4 i \
 include ..\/..\/lib\/poems\/Makefile.lammps
@@ -58,7 +58,7 @@ elif (test $1 = 0) then
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*poems.*$/d' ../Makefile.package.settings
+    sed -i -e '/^[ \t]*include.*poems.*$/d' ../Makefile.package.settings
   fi
 
 fi
diff --git a/src/PYTHON/Install.sh b/src/PYTHON/Install.sh
index 8c394d43ad..b23cf574f8 100755
--- a/src/PYTHON/Install.sh
+++ b/src/PYTHON/Install.sh
@@ -50,7 +50,7 @@ if (test $1 = 1) then
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*python.*$/d' ../Makefile.package.settings
+    sed -i -e '/^[ \t]*include.*python.*$/d' ../Makefile.package.settings
     # multiline form needed for BSD sed on Macs
     sed -i -e '4 i \
 include ..\/..\/lib\/python\/Makefile.lammps
@@ -65,7 +65,7 @@ elif (test $1 = 0) then
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*python.*$/d' ../Makefile.package.settings
+    sed -i -e '/^[ \t]*include.*python.*$/d' ../Makefile.package.settings
   fi
 
 fi
diff --git a/src/QMMM/Install.sh b/src/QMMM/Install.sh
index 4bede66d80..0c9643b84e 100755
--- a/src/QMMM/Install.sh
+++ b/src/QMMM/Install.sh
@@ -47,7 +47,7 @@ if (test $1 = 1) then
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*qmmm.*$/d' ../Makefile.package.settings
+    sed -i -e '/^[ \t]*include.*qmmm.*$/d' ../Makefile.package.settings
     # multiline form needed for BSD sed on Macs
     sed -i -e '4 i \
 include ..\/..\/lib\/qmmm\/Makefile.lammps
@@ -62,7 +62,7 @@ elif (test $1 = 0) then
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*qmmm.*$/d' ../Makefile.package.settings
+    sed -i -e '/^[ \t]*include.*qmmm.*$/d' ../Makefile.package.settings
   fi
 
 fi
diff --git a/src/VORONOI/Install.sh b/src/VORONOI/Install.sh
index 6373506b19..c7f897e5e6 100755
--- a/src/VORONOI/Install.sh
+++ b/src/VORONOI/Install.sh
@@ -48,7 +48,7 @@ if (test $1 = 1) then
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*voronoi.*$/d' ../Makefile.package.settings
+    sed -i -e '/^[ \t]*include.*voronoi.*$/d' ../Makefile.package.settings
     # multiline form needed for BSD sed on Macs
     sed -i -e '4 i \
 include ..\/..\/lib\/voronoi\/Makefile.lammps
@@ -63,7 +63,7 @@ elif (test $1 = 0) then
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*voronoi.*$/d' ../Makefile.package.settings
+    sed -i -e '/^[ \t]*include.*voronoi.*$/d' ../Makefile.package.settings
   fi
 
 fi
diff --git a/src/VTK/Install.sh b/src/VTK/Install.sh
index 3749242fb2..fda4287d51 100755
--- a/src/VTK/Install.sh
+++ b/src/VTK/Install.sh
@@ -43,7 +43,7 @@ if (test $1 = 1) then
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*vtk.*$/d' ../Makefile.package.settings
+    sed -i -e '/^[ \t]*include.*vtk.*$/d' ../Makefile.package.settings
     # multiline form needed for BSD sed on Macs
     sed -i -e '4 i \
 include ..\/..\/lib\/vtk\/Makefile.lammps
@@ -58,7 +58,7 @@ elif (test $1 = 0) then
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*vtk.*$/d' ../Makefile.package.settings
+    sed -i -e '/^[ \t]*include.*vtk.*$/d' ../Makefile.package.settings
   fi
 
 fi

From 31c324ff6128ef74031d8412201b37bcfa6ad96c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 10 Jan 2023 12:32:01 -0500
Subject: [PATCH 213/488] remove references to long obsolete .d dependency
 files

---
 src/MPIIO/Install.sh |  2 +-
 src/Make.sh          | 15 ---------------
 2 files changed, 1 insertion(+), 16 deletions(-)

diff --git a/src/MPIIO/Install.sh b/src/MPIIO/Install.sh
index 902bff2fc8..03839c2cbe 100755
--- a/src/MPIIO/Install.sh
+++ b/src/MPIIO/Install.sh
@@ -27,7 +27,7 @@ action () {
 }
 
 # force rebuild of files with LMP_MPIIO switch
-# also read/write restart so their *.d dependence on changed mpiio.h is rebuilt
+# also read/write restart so their dependence on changed mpiio.h is rebuilt
 
 touch ../mpiio.h
 touch ../read_restart.cpp
diff --git a/src/Make.sh b/src/Make.sh
index 0fe39f0224..c56430d9a1 100755
--- a/src/Make.sh
+++ b/src/Make.sh
@@ -30,26 +30,11 @@ style () {
     elif (test "`cat style_$3.h`" != "") then
       rm -f style_$3.h
       touch style_$3.h
-      rm -f Obj_*/$4.d
-      if (test $5) then
-        rm -f Obj_*/$5.d
-      fi
-      rm -f Obj_*/lammps.d
     fi
   elif (test ! -e style_$3.h) then
     mv style_$3.tmp style_$3.h
-    rm -f Obj_*/$4.d
-    if (test $5) then
-      rm -f Obj_*/$5.d
-    fi
-    rm -f Obj_*/lammps.d
   elif (test "`diff --brief style_$3.h style_$3.tmp`" != "") then
     mv style_$3.tmp style_$3.h
-    rm -f Obj_*/$4.d
-    if (test $5) then
-      rm -f Obj_*/$5.d
-    fi
-    rm -f Obj_*/lammps.d
   else
     rm -f style_$3.tmp
   fi

From fe138fc75c864cfb9832ef9882c24e28cc3a4faa Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 7 Nov 2022 07:24:17 -0500
Subject: [PATCH 214/488] add support for building/using the ADIOS package
 without MPI

This needs the ADIOS2 installation being configured accordingly.
---
 cmake/CMakeLists.txt            |  9 +++++++++
 src/ADIOS/dump_atom_adios.cpp   | 12 ++++++++++++
 src/ADIOS/dump_custom_adios.cpp | 12 ++++++++++++
 src/ADIOS/reader_adios.cpp      |  8 ++++++++
 4 files changed, 41 insertions(+)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 456e3aacda..b3a5d857e3 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -299,6 +299,15 @@ if(PKG_ADIOS)
   # script that defines the MPI::MPI_C target
   enable_language(C)
   find_package(ADIOS2 REQUIRED)
+  if(BUILD_MPI)
+    if(NOT ADIOS2_HAVE_MPI)
+      message(FATAL_ERROR "ADIOS2 must be built with MPI support when LAMMPS has MPI enabled")
+    endif()
+  else()
+    if(ADIOS2_HAVE_MPI)
+      message(FATAL_ERROR "ADIOS2 must be built without MPI support when LAMMPS has MPI disabled")
+    endif()
+  endif()
   target_link_libraries(lammps PRIVATE adios2::adios2)
 endif()
 
diff --git a/src/ADIOS/dump_atom_adios.cpp b/src/ADIOS/dump_atom_adios.cpp
index 1be03a7b2d..5ef17efeaa 100644
--- a/src/ADIOS/dump_atom_adios.cpp
+++ b/src/ADIOS/dump_atom_adios.cpp
@@ -62,7 +62,11 @@ DumpAtomADIOS::DumpAtomADIOS(LAMMPS *lmp, int narg, char **arg) : DumpAtom(lmp,
 
   internal = new DumpAtomADIOSInternal();
   try {
+#if defined(MPI_STUBS)
+    internal->ad = new adios2::ADIOS("adios2_config.xml", adios2::DebugON);
+#else
     internal->ad = new adios2::ADIOS("adios2_config.xml", world, adios2::DebugON);
+#endif
   } catch (std::ios_base::failure &e) {
     error->all(FLERR, "ADIOS initialization failed with error: {}", e.what());
   }
@@ -84,11 +88,19 @@ void DumpAtomADIOS::openfile()
   if (multifile) {
     // if one file per timestep, replace '*' with current timestep
     auto filecurrent = utils::star_subst(filename, update->ntimestep, padflag);
+#if defined(MPI_STUBS)
+    internal->fh = internal->io.Open(filecurrent, adios2::Mode::Write);
+#else
     internal->fh = internal->io.Open(filecurrent, adios2::Mode::Write, world);
+#endif
     if (!internal->fh) error->one(FLERR, "Cannot open dump file {}", filecurrent);
   } else {
     if (!singlefile_opened) {
+#if defined(MPI_STUBS)
+      internal->fh = internal->io.Open(filename, adios2::Mode::Write);
+#else
       internal->fh = internal->io.Open(filename, adios2::Mode::Write, world);
+#endif
       if (!internal->fh) error->one(FLERR, "Cannot open dump file {}", filename);
       singlefile_opened = 1;
     }
diff --git a/src/ADIOS/dump_custom_adios.cpp b/src/ADIOS/dump_custom_adios.cpp
index 211a550f5e..fad2755926 100644
--- a/src/ADIOS/dump_custom_adios.cpp
+++ b/src/ADIOS/dump_custom_adios.cpp
@@ -70,7 +70,11 @@ DumpCustomADIOS::DumpCustomADIOS(LAMMPS *lmp, int narg, char **arg) : DumpCustom
 
   internal = new DumpCustomADIOSInternal();
   try {
+#if defined(MPI_STUBS)
+    internal->ad = new adios2::ADIOS("adios2_config.xml", adios2::DebugON);
+#else
     internal->ad = new adios2::ADIOS("adios2_config.xml", world, adios2::DebugON);
+#endif
   } catch (std::ios_base::failure &e) {
     error->all(FLERR, "ADIOS initialization failed with error: {}", e.what());
   }
@@ -96,11 +100,19 @@ void DumpCustomADIOS::openfile()
   if (multifile) {
     // if one file per timestep, replace '*' with current timestep
     auto filecurrent = utils::star_subst(filename, update->ntimestep, padflag);
+#if defined(MPI_STUBS)
+    internal->fh = internal->io.Open(filecurrent, adios2::Mode::Write);
+#else
     internal->fh = internal->io.Open(filecurrent, adios2::Mode::Write, world);
+#endif
     if (!internal->fh) error->one(FLERR, "Cannot open dump file {}", filecurrent);
   } else {
     if (!singlefile_opened) {
+#if defined(MPI_STUBS)
+      internal->fh = internal->io.Open(filename, adios2::Mode::Write);
+#else
       internal->fh = internal->io.Open(filename, adios2::Mode::Write, world);
+#endif
       if (!internal->fh) error->one(FLERR, "Cannot open dump file {}", filename);
       singlefile_opened = 1;
     }
diff --git a/src/ADIOS/reader_adios.cpp b/src/ADIOS/reader_adios.cpp
index 09a3ffd2b0..921c742cd9 100644
--- a/src/ADIOS/reader_adios.cpp
+++ b/src/ADIOS/reader_adios.cpp
@@ -82,7 +82,11 @@ ReaderADIOS::ReaderADIOS(LAMMPS *lmp) : Reader(lmp)
 
   internal = new ReadADIOSInternal();
   try {
+#if defined(MPI_STUBS)
+    internal->ad = new adios2::ADIOS("adios2_config.xml", adios2::DebugON);
+#else
     internal->ad = new adios2::ADIOS("adios2_config.xml", world, adios2::DebugON);
+#endif
   } catch (std::ios_base::failure &e) {
     error->one(FLERR, "ADIOS initialization failed with error: {}", e.what());
   }
@@ -134,7 +138,11 @@ void ReaderADIOS::open_file(const std::string &file)
   if (internal->fh) internal->fh.Close();
 
   try {
+#if defined(MPI_STUBS)
+    internal->fh = internal->io.Open(file, adios2::Mode::Read);
+#else
     internal->fh = internal->io.Open(file, adios2::Mode::Read, world);
+#endif
   } catch (std::ios_base::failure &e) {
     error->one(FLERR, "Error opening file {}: {}", file, e.what());
   }

From 5f9b78ca01c6ef9c3c8356f875fcf5d5c29e9a70 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 10 Jan 2023 12:36:19 -0500
Subject: [PATCH 215/488] update developer reference text

---
 lib/mesont/CNTPot.f90                                     | 2 +-
 lib/mesont/ExportCNT.f90                                  | 2 +-
 lib/mesont/LinFun2.f90                                    | 2 +-
 lib/mesont/Spline1.f90                                    | 2 +-
 lib/mesont/Spline2.f90                                    | 2 +-
 lib/mesont/TPMForceField.f90                              | 2 +-
 lib/mesont/TPMGeom.f90                                    | 2 +-
 lib/mesont/TPMLib.f90                                     | 2 +-
 lib/mesont/TPMM0.f90                                      | 2 +-
 lib/mesont/TPMM1.f90                                      | 2 +-
 lib/mesont/TubePotBase.f90                                | 2 +-
 lib/mesont/TubePotMono.f90                                | 2 +-
 lib/mesont/TubePotTrue.f90                                | 2 +-
 python/lammps/constants.py                                | 2 +-
 python/lammps/core.py                                     | 2 +-
 python/lammps/data.py                                     | 2 +-
 python/lammps/formats.py                                  | 2 +-
 python/lammps/mliap/loader.py                             | 2 +-
 python/lammps/mliap/pytorch.py                            | 2 +-
 python/lammps/numpy_wrapper.py                            | 2 +-
 python/lammps/pylammps.py                                 | 2 +-
 python/pyproject.toml                                     | 2 +-
 python/setup.py                                           | 4 ++--
 src/ADIOS/adios_common.h                                  | 2 +-
 src/ADIOS/dump_atom_adios.cpp                             | 2 +-
 src/ADIOS/dump_atom_adios.h                               | 2 +-
 src/ADIOS/dump_custom_adios.cpp                           | 2 +-
 src/ADIOS/dump_custom_adios.h                             | 2 +-
 src/ADIOS/reader_adios.cpp                                | 2 +-
 src/ADIOS/reader_adios.h                                  | 2 +-
 src/ASPHERE/compute_erotate_asphere.cpp                   | 2 +-
 src/ASPHERE/compute_erotate_asphere.h                     | 2 +-
 src/ASPHERE/compute_temp_asphere.cpp                      | 2 +-
 src/ASPHERE/compute_temp_asphere.h                        | 2 +-
 src/ASPHERE/fix_nh_asphere.cpp                            | 2 +-
 src/ASPHERE/fix_nh_asphere.h                              | 2 +-
 src/ASPHERE/fix_nph_asphere.cpp                           | 2 +-
 src/ASPHERE/fix_nph_asphere.h                             | 2 +-
 src/ASPHERE/fix_npt_asphere.cpp                           | 2 +-
 src/ASPHERE/fix_npt_asphere.h                             | 2 +-
 src/ASPHERE/fix_nve_asphere.cpp                           | 2 +-
 src/ASPHERE/fix_nve_asphere.h                             | 2 +-
 src/ASPHERE/fix_nve_asphere_noforce.cpp                   | 2 +-
 src/ASPHERE/fix_nve_asphere_noforce.h                     | 2 +-
 src/ASPHERE/fix_nve_line.cpp                              | 2 +-
 src/ASPHERE/fix_nve_line.h                                | 2 +-
 src/ASPHERE/fix_nve_tri.cpp                               | 2 +-
 src/ASPHERE/fix_nve_tri.h                                 | 2 +-
 src/ASPHERE/fix_nvt_asphere.cpp                           | 2 +-
 src/ASPHERE/fix_nvt_asphere.h                             | 2 +-
 src/ASPHERE/pair_gayberne.cpp                             | 2 +-
 src/ASPHERE/pair_gayberne.h                               | 2 +-
 src/ASPHERE/pair_line_lj.cpp                              | 2 +-
 src/ASPHERE/pair_line_lj.h                                | 2 +-
 src/ASPHERE/pair_resquared.cpp                            | 2 +-
 src/ASPHERE/pair_resquared.h                              | 2 +-
 src/ASPHERE/pair_tri_lj.cpp                               | 2 +-
 src/ASPHERE/pair_tri_lj.h                                 | 2 +-
 src/ATC/fix_atc.cpp                                       | 2 +-
 src/ATC/fix_atc.h                                         | 2 +-
 src/AWPMD/atom_vec_wavepacket.cpp                         | 2 +-
 src/AWPMD/atom_vec_wavepacket.h                           | 2 +-
 src/AWPMD/fix_nve_awpmd.cpp                               | 2 +-
 src/AWPMD/fix_nve_awpmd.h                                 | 2 +-
 src/AWPMD/pair_awpmd_cut.cpp                              | 2 +-
 src/AWPMD/pair_awpmd_cut.h                                | 2 +-
 src/BOCS/compute_pressure_bocs.cpp                        | 2 +-
 src/BOCS/compute_pressure_bocs.h                          | 2 +-
 src/BOCS/fix_bocs.cpp                                     | 2 +-
 src/BOCS/fix_bocs.h                                       | 2 +-
 src/BODY/body_nparticle.cpp                               | 2 +-
 src/BODY/body_nparticle.h                                 | 2 +-
 src/BODY/body_rounded_polygon.cpp                         | 2 +-
 src/BODY/body_rounded_polygon.h                           | 2 +-
 src/BODY/body_rounded_polyhedron.cpp                      | 2 +-
 src/BODY/body_rounded_polyhedron.h                        | 2 +-
 src/BODY/compute_body_local.cpp                           | 2 +-
 src/BODY/compute_body_local.h                             | 2 +-
 src/BODY/compute_temp_body.cpp                            | 2 +-
 src/BODY/compute_temp_body.h                              | 2 +-
 src/BODY/fix_nh_body.cpp                                  | 2 +-
 src/BODY/fix_nh_body.h                                    | 2 +-
 src/BODY/fix_nph_body.cpp                                 | 2 +-
 src/BODY/fix_nph_body.h                                   | 2 +-
 src/BODY/fix_npt_body.cpp                                 | 2 +-
 src/BODY/fix_npt_body.h                                   | 2 +-
 src/BODY/fix_nve_body.cpp                                 | 2 +-
 src/BODY/fix_nve_body.h                                   | 2 +-
 src/BODY/fix_nvt_body.cpp                                 | 2 +-
 src/BODY/fix_nvt_body.h                                   | 2 +-
 src/BODY/fix_wall_body_polygon.cpp                        | 2 +-
 src/BODY/fix_wall_body_polygon.h                          | 2 +-
 src/BODY/fix_wall_body_polyhedron.cpp                     | 2 +-
 src/BODY/fix_wall_body_polyhedron.h                       | 2 +-
 src/BODY/pair_body_nparticle.cpp                          | 2 +-
 src/BODY/pair_body_nparticle.h                            | 2 +-
 src/BODY/pair_body_rounded_polygon.cpp                    | 2 +-
 src/BODY/pair_body_rounded_polygon.h                      | 2 +-
 src/BODY/pair_body_rounded_polyhedron.cpp                 | 2 +-
 src/BODY/pair_body_rounded_polyhedron.h                   | 2 +-
 src/BPM/atom_vec_bpm_sphere.cpp                           | 2 +-
 src/BPM/atom_vec_bpm_sphere.h                             | 2 +-
 src/BPM/bond_bpm.cpp                                      | 2 +-
 src/BPM/bond_bpm.h                                        | 2 +-
 src/BPM/bond_bpm_rotational.cpp                           | 2 +-
 src/BPM/bond_bpm_rotational.h                             | 2 +-
 src/BPM/bond_bpm_spring.cpp                               | 2 +-
 src/BPM/bond_bpm_spring.h                                 | 2 +-
 src/BPM/compute_nbond_atom.cpp                            | 2 +-
 src/BPM/compute_nbond_atom.h                              | 2 +-
 src/BPM/fix_nve_bpm_sphere.cpp                            | 2 +-
 src/BPM/fix_nve_bpm_sphere.h                              | 2 +-
 src/BPM/pair_bpm_spring.cpp                               | 2 +-
 src/BPM/pair_bpm_spring.h                                 | 2 +-
 src/BROWNIAN/fix_brownian.cpp                             | 2 +-
 src/BROWNIAN/fix_brownian.h                               | 2 +-
 src/BROWNIAN/fix_brownian_asphere.cpp                     | 2 +-
 src/BROWNIAN/fix_brownian_asphere.h                       | 2 +-
 src/BROWNIAN/fix_brownian_base.cpp                        | 2 +-
 src/BROWNIAN/fix_brownian_base.h                          | 2 +-
 src/BROWNIAN/fix_brownian_sphere.cpp                      | 2 +-
 src/BROWNIAN/fix_brownian_sphere.h                        | 2 +-
 src/BROWNIAN/fix_propel_self.cpp                          | 2 +-
 src/BROWNIAN/fix_propel_self.h                            | 2 +-
 src/CG-DNA/atom_vec_oxdna.cpp                             | 2 +-
 src/CG-DNA/atom_vec_oxdna.h                               | 2 +-
 src/CG-DNA/bond_oxdna2_fene.cpp                           | 2 +-
 src/CG-DNA/bond_oxdna2_fene.h                             | 2 +-
 src/CG-DNA/bond_oxdna_fene.cpp                            | 2 +-
 src/CG-DNA/bond_oxdna_fene.h                              | 2 +-
 src/CG-DNA/bond_oxrna2_fene.cpp                           | 2 +-
 src/CG-DNA/bond_oxrna2_fene.h                             | 2 +-
 src/CG-DNA/fix_nve_dot.cpp                                | 2 +-
 src/CG-DNA/fix_nve_dot.h                                  | 2 +-
 src/CG-DNA/fix_nve_dotc_langevin.cpp                      | 2 +-
 src/CG-DNA/fix_nve_dotc_langevin.h                        | 2 +-
 src/CG-DNA/mf_oxdna.h                                     | 2 +-
 src/CG-DNA/pair_oxdna2_coaxstk.cpp                        | 2 +-
 src/CG-DNA/pair_oxdna2_coaxstk.h                          | 2 +-
 src/CG-DNA/pair_oxdna2_dh.cpp                             | 2 +-
 src/CG-DNA/pair_oxdna2_dh.h                               | 2 +-
 src/CG-DNA/pair_oxdna2_excv.cpp                           | 2 +-
 src/CG-DNA/pair_oxdna2_excv.h                             | 2 +-
 src/CG-DNA/pair_oxdna_coaxstk.cpp                         | 2 +-
 src/CG-DNA/pair_oxdna_coaxstk.h                           | 2 +-
 src/CG-DNA/pair_oxdna_excv.cpp                            | 2 +-
 src/CG-DNA/pair_oxdna_excv.h                              | 2 +-
 src/CG-DNA/pair_oxdna_hbond.cpp                           | 2 +-
 src/CG-DNA/pair_oxdna_hbond.h                             | 2 +-
 src/CG-DNA/pair_oxdna_stk.cpp                             | 2 +-
 src/CG-DNA/pair_oxdna_stk.h                               | 2 +-
 src/CG-DNA/pair_oxdna_xstk.cpp                            | 2 +-
 src/CG-DNA/pair_oxdna_xstk.h                              | 2 +-
 src/CG-DNA/pair_oxrna2_dh.cpp                             | 2 +-
 src/CG-DNA/pair_oxrna2_dh.h                               | 2 +-
 src/CG-DNA/pair_oxrna2_excv.cpp                           | 2 +-
 src/CG-DNA/pair_oxrna2_excv.h                             | 2 +-
 src/CG-DNA/pair_oxrna2_hbond.cpp                          | 2 +-
 src/CG-DNA/pair_oxrna2_hbond.h                            | 2 +-
 src/CG-DNA/pair_oxrna2_stk.cpp                            | 2 +-
 src/CG-DNA/pair_oxrna2_stk.h                              | 2 +-
 src/CG-DNA/pair_oxrna2_xstk.cpp                           | 2 +-
 src/CG-DNA/pair_oxrna2_xstk.h                             | 2 +-
 src/CG-SDK/angle_sdk.cpp                                  | 2 +-
 src/CG-SDK/angle_sdk.h                                    | 2 +-
 src/CG-SDK/lj_sdk_common.h                                | 2 +-
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 src/OPT/pair_eam_alloy_opt.cpp                            | 2 +-
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 src/OPT/pair_ilp_graphene_hbn_opt.cpp                     | 2 +-
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 src/OPT/pair_saip_metal_opt.cpp                           | 2 +-
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 src/ORIENT/fix_orient_bcc.cpp                             | 2 +-
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 src/ORIENT/fix_orient_eco.cpp                             | 2 +-
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 src/PERI/atom_vec_peri.cpp                                | 2 +-
 src/PERI/atom_vec_peri.h                                  | 2 +-
 src/PERI/compute_damage_atom.cpp                          | 2 +-
 src/PERI/compute_damage_atom.h                            | 2 +-
 src/PERI/compute_dilatation_atom.cpp                      | 2 +-
 src/PERI/compute_dilatation_atom.h                        | 2 +-
 src/PERI/compute_plasticity_atom.cpp                      | 2 +-
 src/PERI/compute_plasticity_atom.h                        | 2 +-
 src/PERI/fix_peri_neigh.cpp                               | 2 +-
 src/PERI/fix_peri_neigh.h                                 | 2 +-
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 src/PERI/pair_peri_lps.h                                  | 2 +-
 src/PERI/pair_peri_pmb.cpp                                | 2 +-
 src/PERI/pair_peri_pmb.h                                  | 2 +-
 src/PERI/pair_peri_ves.cpp                                | 2 +-
 src/PERI/pair_peri_ves.h                                  | 2 +-
 src/PHONON/dynamical_matrix.cpp                           | 2 +-
 src/PHONON/fix_phonon.cpp                                 | 2 +-
 src/PHONON/fix_phonon.h                                   | 4 ++--
 src/PHONON/third_order.cpp                                | 2 +-
 src/PLUGIN/plugin.cpp                                     | 2 +-
 src/PLUGIN/plugin.h                                       | 2 +-
 src/PLUMED/fix_plumed.cpp                                 | 2 +-
 src/PLUMED/fix_plumed.h                                   | 2 +-
 src/POEMS/fix_poems.cpp                                   | 2 +-
 src/POEMS/fix_poems.h                                     | 2 +-
 src/PTM/compute_ptm_atom.cpp                              | 2 +-
 src/PTM/compute_ptm_atom.h                                | 2 +-
 src/PYTHON/fix_python_invoke.cpp                          | 2 +-
 src/PYTHON/fix_python_invoke.h                            | 2 +-
 src/PYTHON/fix_python_move.cpp                            | 2 +-
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 src/PYTHON/pair_python.cpp                                | 2 +-
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 src/PYTHON/python_compat.h                                | 2 +-
 src/PYTHON/python_impl.cpp                                | 2 +-
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 src/QEQ/fix_qeq.cpp                                       | 2 +-
 src/QEQ/fix_qeq.h                                         | 2 +-
 src/QEQ/fix_qeq_dynamic.cpp                               | 2 +-
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 src/QEQ/fix_qeq_slater.cpp                                | 2 +-
 src/QEQ/fix_qeq_slater.h                                  | 2 +-
 src/QMMM/fix_qmmm.cpp                                     | 2 +-
 src/QMMM/fix_qmmm.h                                       | 2 +-
 src/QTB/fix_qbmsst.cpp                                    | 2 +-
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 src/REACTION/fix_bond_react.cpp                           | 2 +-
 src/REACTION/fix_bond_react.h                             | 2 +-
 src/REACTION/superpose3d.h                                | 2 +-
 src/REAXFF/compute_spec_atom.cpp                          | 2 +-
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 src/REAXFF/reaxff_types.h                                 | 2 +-
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 src/REPLICA/verlet_split.cpp                              | 2 +-
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 src/SPH/pair_sph_taitwater_morris.h                       | 2 +-
 src/SPIN/atom_vec_spin.cpp                                | 2 +-
 src/SPIN/atom_vec_spin.h                                  | 2 +-
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 src/SPIN/fix_langevin_spin.cpp                            | 2 +-
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 src/SPIN/fix_precession_spin.cpp                          | 2 +-
 src/SPIN/fix_precession_spin.h                            | 2 +-
 src/SPIN/fix_setforce_spin.cpp                            | 2 +-
 src/SPIN/fix_setforce_spin.h                              | 2 +-
 src/SPIN/min_spin.cpp                                     | 2 +-
 src/SPIN/min_spin.h                                       | 2 +-
 src/SPIN/min_spin_cg.cpp                                  | 2 +-
 src/SPIN/min_spin_cg.h                                    | 2 +-
 src/SPIN/min_spin_lbfgs.cpp                               | 2 +-
 src/SPIN/min_spin_lbfgs.h                                 | 2 +-
 src/SPIN/neb_spin.cpp                                     | 2 +-
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 src/SPIN/pair_spin.cpp                                    | 2 +-
 src/SPIN/pair_spin.h                                      | 2 +-
 src/SPIN/pair_spin_dipole_cut.cpp                         | 2 +-
 src/SPIN/pair_spin_dipole_cut.h                           | 4 ++--
 src/SPIN/pair_spin_dipole_long.cpp                        | 2 +-
 src/SPIN/pair_spin_dipole_long.h                          | 4 ++--
 src/SPIN/pair_spin_dmi.cpp                                | 2 +-
 src/SPIN/pair_spin_dmi.h                                  | 2 +-
 src/SPIN/pair_spin_exchange.cpp                           | 2 +-
 src/SPIN/pair_spin_exchange.h                             | 2 +-
 src/SPIN/pair_spin_exchange_biquadratic.cpp               | 2 +-
 src/SPIN/pair_spin_exchange_biquadratic.h                 | 2 +-
 src/SPIN/pair_spin_magelec.cpp                            | 2 +-
 src/SPIN/pair_spin_magelec.h                              | 2 +-
 src/SPIN/pair_spin_neel.cpp                               | 2 +-
 src/SPIN/pair_spin_neel.h                                 | 2 +-
 src/SRD/fix_srd.cpp                                       | 2 +-
 src/SRD/fix_srd.h                                         | 2 +-
 src/SRD/fix_wall_srd.cpp                                  | 2 +-
 src/SRD/fix_wall_srd.h                                    | 2 +-
 src/STUBS/mpi.cpp                                         | 2 +-
 src/STUBS/mpi.h                                           | 6 +++---
 src/TALLY/compute_force_tally.cpp                         | 2 +-
 src/TALLY/compute_force_tally.h                           | 2 +-
 src/TALLY/compute_heat_flux_tally.cpp                     | 2 +-
 src/TALLY/compute_heat_flux_tally.h                       | 2 +-
 src/TALLY/compute_heat_flux_virial_tally.cpp              | 2 +-
 src/TALLY/compute_heat_flux_virial_tally.h                | 2 +-
 src/TALLY/compute_pe_mol_tally.cpp                        | 2 +-
 src/TALLY/compute_pe_mol_tally.h                          | 2 +-
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 src/TALLY/compute_pe_tally.h                              | 2 +-
 src/TALLY/compute_stress_tally.cpp                        | 2 +-
 src/TALLY/compute_stress_tally.h                          | 2 +-
 src/UEF/compute_pressure_uef.cpp                          | 2 +-
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 src/UEF/dump_cfg_uef.h                                    | 2 +-
 src/UEF/fix_nh_uef.cpp                                    | 2 +-
 src/UEF/fix_nh_uef.h                                      | 4 ++--
 src/UEF/fix_npt_uef.cpp                                   | 2 +-
 src/UEF/fix_npt_uef.h                                     | 2 +-
 src/UEF/fix_nvt_uef.cpp                                   | 2 +-
 src/UEF/fix_nvt_uef.h                                     | 2 +-
 src/UEF/uef_utils.cpp                                     | 2 +-
 src/UEF/uef_utils.h                                       | 2 +-
 src/VORONOI/compute_voronoi_atom.cpp                      | 2 +-
 src/VORONOI/compute_voronoi_atom.h                        | 2 +-
 src/VTK/dump_vtk.cpp                                      | 2 +-
 src/VTK/dump_vtk.h                                        | 2 +-
 src/YAFF/angle_cross.cpp                                  | 2 +-
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 src/accelerator_kokkos.h                                  | 2 +-
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 src/atom_vec_charge.h                                     | 2 +-
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 src/npair_half_multi_newton_tri.h                         | 2 +-
 src/npair_half_multi_old_newtoff.cpp                      | 2 +-
 src/npair_half_multi_old_newtoff.h                        | 2 +-
 src/npair_half_multi_old_newton.cpp                       | 2 +-
 src/npair_half_multi_old_newton.h                         | 2 +-
 src/npair_half_multi_old_newton_tri.cpp                   | 2 +-
 src/npair_half_multi_old_newton_tri.h                     | 2 +-
 src/npair_half_nsq_newtoff.cpp                            | 2 +-
 src/npair_half_nsq_newtoff.h                              | 2 +-
 src/npair_half_nsq_newtoff_ghost.cpp                      | 2 +-
 src/npair_half_nsq_newtoff_ghost.h                        | 2 +-
 src/npair_half_nsq_newton.cpp                             | 2 +-
 src/npair_half_nsq_newton.h                               | 2 +-
 src/npair_half_respa_bin_newtoff.cpp                      | 2 +-
 src/npair_half_respa_bin_newtoff.h                        | 2 +-
 src/npair_half_respa_bin_newton.cpp                       | 2 +-
 src/npair_half_respa_bin_newton.h                         | 2 +-
 src/npair_half_respa_bin_newton_tri.cpp                   | 2 +-
 src/npair_half_respa_bin_newton_tri.h                     | 2 +-
 src/npair_half_respa_nsq_newtoff.cpp                      | 2 +-
 src/npair_half_respa_nsq_newtoff.h                        | 2 +-
 src/npair_half_respa_nsq_newton.cpp                       | 2 +-
 src/npair_half_respa_nsq_newton.h                         | 2 +-
 src/npair_half_size_bin_newtoff.cpp                       | 2 +-
 src/npair_half_size_bin_newtoff.h                         | 2 +-
 src/npair_half_size_bin_newton.cpp                        | 2 +-
 src/npair_half_size_bin_newton.h                          | 2 +-
 src/npair_half_size_bin_newton_tri.cpp                    | 2 +-
 src/npair_half_size_bin_newton_tri.h                      | 2 +-
 src/npair_half_size_multi_newtoff.cpp                     | 2 +-
 src/npair_half_size_multi_newtoff.h                       | 2 +-
 src/npair_half_size_multi_newton.cpp                      | 2 +-
 src/npair_half_size_multi_newton.h                        | 2 +-
 src/npair_half_size_multi_newton_tri.cpp                  | 2 +-
 src/npair_half_size_multi_newton_tri.h                    | 2 +-
 src/npair_half_size_multi_old_newtoff.cpp                 | 2 +-
 src/npair_half_size_multi_old_newtoff.h                   | 2 +-
 src/npair_half_size_multi_old_newton.cpp                  | 2 +-
 src/npair_half_size_multi_old_newton.h                    | 2 +-
 src/npair_half_size_multi_old_newton_tri.cpp              | 2 +-
 src/npair_half_size_multi_old_newton_tri.h                | 2 +-
 src/npair_half_size_nsq_newtoff.cpp                       | 2 +-
 src/npair_half_size_nsq_newtoff.h                         | 2 +-
 src/npair_half_size_nsq_newton.cpp                        | 2 +-
 src/npair_half_size_nsq_newton.h                          | 2 +-
 src/npair_halffull_newtoff.cpp                            | 2 +-
 src/npair_halffull_newtoff.h                              | 2 +-
 src/npair_halffull_newton.cpp                             | 2 +-
 src/npair_halffull_newton.h                               | 2 +-
 src/npair_skip.cpp                                        | 2 +-
 src/npair_skip.h                                          | 2 +-
 src/npair_skip_respa.cpp                                  | 2 +-
 src/npair_skip_respa.h                                    | 2 +-
 src/npair_skip_size.cpp                                   | 2 +-
 src/npair_skip_size.h                                     | 2 +-
 src/npair_skip_size_off2on.cpp                            | 2 +-
 src/npair_skip_size_off2on.h                              | 2 +-
 src/npair_skip_size_off2on_oneside.cpp                    | 2 +-
 src/npair_skip_size_off2on_oneside.h                      | 2 +-
 src/nstencil.cpp                                          | 2 +-
 src/nstencil.h                                            | 2 +-
 src/nstencil_full_bin_2d.cpp                              | 2 +-
 src/nstencil_full_bin_2d.h                                | 2 +-
 src/nstencil_full_bin_3d.cpp                              | 2 +-
 src/nstencil_full_bin_3d.h                                | 2 +-
 src/nstencil_full_ghost_bin_2d.cpp                        | 2 +-
 src/nstencil_full_ghost_bin_2d.h                          | 2 +-
 src/nstencil_full_ghost_bin_3d.cpp                        | 2 +-
 src/nstencil_full_ghost_bin_3d.h                          | 2 +-
 src/nstencil_full_multi_2d.cpp                            | 2 +-
 src/nstencil_full_multi_2d.h                              | 2 +-
 src/nstencil_full_multi_3d.cpp                            | 2 +-
 src/nstencil_full_multi_3d.h                              | 2 +-
 src/nstencil_full_multi_old_2d.cpp                        | 2 +-
 src/nstencil_full_multi_old_2d.h                          | 2 +-
 src/nstencil_full_multi_old_3d.cpp                        | 2 +-
 src/nstencil_full_multi_old_3d.h                          | 2 +-
 src/nstencil_half_bin_2d.cpp                              | 2 +-
 src/nstencil_half_bin_2d.h                                | 2 +-
 src/nstencil_half_bin_2d_tri.cpp                          | 2 +-
 src/nstencil_half_bin_2d_tri.h                            | 2 +-
 src/nstencil_half_bin_3d.cpp                              | 2 +-
 src/nstencil_half_bin_3d.h                                | 2 +-
 src/nstencil_half_bin_3d_tri.cpp                          | 2 +-
 src/nstencil_half_bin_3d_tri.h                            | 2 +-
 src/nstencil_half_multi_2d.cpp                            | 2 +-
 src/nstencil_half_multi_2d.h                              | 2 +-
 src/nstencil_half_multi_2d_tri.cpp                        | 2 +-
 src/nstencil_half_multi_2d_tri.h                          | 2 +-
 src/nstencil_half_multi_3d.cpp                            | 2 +-
 src/nstencil_half_multi_3d.h                              | 2 +-
 src/nstencil_half_multi_3d_tri.cpp                        | 2 +-
 src/nstencil_half_multi_3d_tri.h                          | 2 +-
 src/nstencil_half_multi_old_2d.cpp                        | 2 +-
 src/nstencil_half_multi_old_2d.h                          | 2 +-
 src/nstencil_half_multi_old_2d_tri.cpp                    | 2 +-
 src/nstencil_half_multi_old_2d_tri.h                      | 2 +-
 src/nstencil_half_multi_old_3d.cpp                        | 2 +-
 src/nstencil_half_multi_old_3d.h                          | 2 +-
 src/nstencil_half_multi_old_3d_tri.cpp                    | 2 +-
 src/nstencil_half_multi_old_3d_tri.h                      | 2 +-
 src/ntopo.cpp                                             | 2 +-
 src/ntopo.h                                               | 2 +-
 src/ntopo_angle_all.cpp                                   | 2 +-
 src/ntopo_angle_all.h                                     | 2 +-
 src/ntopo_angle_partial.cpp                               | 2 +-
 src/ntopo_angle_partial.h                                 | 2 +-
 src/ntopo_angle_template.cpp                              | 2 +-
 src/ntopo_angle_template.h                                | 2 +-
 src/ntopo_bond_all.cpp                                    | 2 +-
 src/ntopo_bond_all.h                                      | 2 +-
 src/ntopo_bond_partial.cpp                                | 2 +-
 src/ntopo_bond_partial.h                                  | 2 +-
 src/ntopo_bond_template.cpp                               | 2 +-
 src/ntopo_bond_template.h                                 | 2 +-
 src/ntopo_dihedral_all.cpp                                | 2 +-
 src/ntopo_dihedral_all.h                                  | 2 +-
 src/ntopo_dihedral_partial.cpp                            | 2 +-
 src/ntopo_dihedral_partial.h                              | 2 +-
 src/ntopo_dihedral_template.cpp                           | 2 +-
 src/ntopo_dihedral_template.h                             | 2 +-
 src/ntopo_improper_all.cpp                                | 2 +-
 src/ntopo_improper_all.h                                  | 2 +-
 src/ntopo_improper_partial.cpp                            | 2 +-
 src/ntopo_improper_partial.h                              | 2 +-
 src/ntopo_improper_template.cpp                           | 2 +-
 src/ntopo_improper_template.h                             | 2 +-
 src/omp_compat.h                                          | 2 +-
 src/output.cpp                                            | 2 +-
 src/output.h                                              | 2 +-
 src/pack.h                                                | 2 +-
 src/pair.cpp                                              | 2 +-
 src/pair.h                                                | 2 +-
 src/pair_born.cpp                                         | 2 +-
 src/pair_born.h                                           | 2 +-
 src/pair_buck.cpp                                         | 2 +-
 src/pair_buck.h                                           | 2 +-
 src/pair_buck_coul_cut.cpp                                | 2 +-
 src/pair_buck_coul_cut.h                                  | 2 +-
 src/pair_coul_cut.cpp                                     | 2 +-
 src/pair_coul_cut.h                                       | 2 +-
 src/pair_coul_debye.cpp                                   | 2 +-
 src/pair_coul_debye.h                                     | 2 +-
 src/pair_coul_dsf.cpp                                     | 2 +-
 src/pair_coul_dsf.h                                       | 2 +-
 src/pair_coul_wolf.cpp                                    | 2 +-
 src/pair_coul_wolf.h                                      | 2 +-
 src/pair_deprecated.cpp                                   | 2 +-
 src/pair_deprecated.h                                     | 2 +-
 src/pair_hybrid.cpp                                       | 2 +-
 src/pair_hybrid.h                                         | 2 +-
 src/pair_hybrid_overlay.cpp                               | 2 +-
 src/pair_hybrid_overlay.h                                 | 2 +-
 src/pair_hybrid_scaled.cpp                                | 2 +-
 src/pair_hybrid_scaled.h                                  | 2 +-
 src/pair_lj_cut.cpp                                       | 2 +-
 src/pair_lj_cut.h                                         | 2 +-
 src/pair_lj_cut_coul_cut.cpp                              | 2 +-
 src/pair_lj_cut_coul_cut.h                                | 2 +-
 src/pair_lj_expand.cpp                                    | 2 +-
 src/pair_lj_expand.h                                      | 2 +-
 src/pair_morse.cpp                                        | 2 +-
 src/pair_morse.h                                          | 2 +-
 src/pair_soft.cpp                                         | 2 +-
 src/pair_soft.h                                           | 2 +-
 src/pair_table.cpp                                        | 2 +-
 src/pair_table.h                                          | 2 +-
 src/pair_yukawa.cpp                                       | 2 +-
 src/pair_yukawa.h                                         | 2 +-
 src/pair_zbl.cpp                                          | 2 +-
 src/pair_zbl.h                                            | 2 +-
 src/pair_zbl_const.h                                      | 2 +-
 src/pair_zero.cpp                                         | 2 +-
 src/pair_zero.h                                           | 2 +-
 src/platform.cpp                                          | 2 +-
 src/platform.h                                            | 2 +-
 src/pointers.h                                            | 2 +-
 src/potential_file_reader.cpp                             | 2 +-
 src/potential_file_reader.h                               | 2 +-
 src/procmap.cpp                                           | 2 +-
 src/procmap.h                                             | 2 +-
 src/random_mars.cpp                                       | 2 +-
 src/random_mars.h                                         | 2 +-
 src/random_park.cpp                                       | 2 +-
 src/random_park.h                                         | 2 +-
 src/rcb.cpp                                               | 2 +-
 src/rcb.h                                                 | 2 +-
 src/read_data.cpp                                         | 2 +-
 src/read_data.h                                           | 2 +-
 src/read_dump.cpp                                         | 2 +-
 src/read_dump.h                                           | 2 +-
 src/read_restart.cpp                                      | 2 +-
 src/read_restart.h                                        | 2 +-
 src/reader.cpp                                            | 2 +-
 src/reader.h                                              | 2 +-
 src/reader_native.cpp                                     | 2 +-
 src/reader_native.h                                       | 2 +-
 src/reader_xyz.cpp                                        | 2 +-
 src/reader_xyz.h                                          | 2 +-
 src/region.cpp                                            | 2 +-
 src/region.h                                              | 2 +-
 src/region_block.cpp                                      | 2 +-
 src/region_block.h                                        | 2 +-
 src/region_cone.cpp                                       | 2 +-
 src/region_cone.h                                         | 2 +-
 src/region_cylinder.cpp                                   | 2 +-
 src/region_cylinder.h                                     | 2 +-
 src/region_deprecated.cpp                                 | 2 +-
 src/region_deprecated.h                                   | 2 +-
 src/region_ellipsoid.cpp                                  | 2 +-
 src/region_ellipsoid.h                                    | 2 +-
 src/region_intersect.cpp                                  | 2 +-
 src/region_intersect.h                                    | 2 +-
 src/region_plane.cpp                                      | 2 +-
 src/region_plane.h                                        | 2 +-
 src/region_prism.cpp                                      | 2 +-
 src/region_prism.h                                        | 2 +-
 src/region_sphere.cpp                                     | 2 +-
 src/region_sphere.h                                       | 2 +-
 src/region_union.cpp                                      | 2 +-
 src/region_union.h                                        | 2 +-
 src/replicate.cpp                                         | 2 +-
 src/replicate.h                                           | 2 +-
 src/rerun.cpp                                             | 2 +-
 src/rerun.h                                               | 2 +-
 src/reset_atom_ids.cpp                                    | 2 +-
 src/reset_atom_ids.h                                      | 2 +-
 src/reset_mol_ids.cpp                                     | 2 +-
 src/reset_mol_ids.h                                       | 2 +-
 src/respa.cpp                                             | 2 +-
 src/respa.h                                               | 2 +-
 src/run.cpp                                               | 2 +-
 src/run.h                                                 | 2 +-
 src/set.cpp                                               | 2 +-
 src/set.h                                                 | 2 +-
 src/special.cpp                                           | 2 +-
 src/special.h                                             | 2 +-
 src/suffix.h                                              | 2 +-
 src/table_file_reader.cpp                                 | 2 +-
 src/table_file_reader.h                                   | 2 +-
 src/tabular_function.cpp                                  | 2 +-
 src/tabular_function.h                                    | 2 +-
 src/text_file_reader.cpp                                  | 2 +-
 src/text_file_reader.h                                    | 2 +-
 src/thermo.cpp                                            | 2 +-
 src/thermo.h                                              | 2 +-
 src/timer.cpp                                             | 2 +-
 src/timer.h                                               | 2 +-
 src/tokenizer.cpp                                         | 2 +-
 src/tokenizer.h                                           | 2 +-
 src/universe.cpp                                          | 2 +-
 src/universe.h                                            | 2 +-
 src/update.cpp                                            | 2 +-
 src/update.h                                              | 2 +-
 src/utils.cpp                                             | 2 +-
 src/utils.h                                               | 2 +-
 src/variable.cpp                                          | 2 +-
 src/variable.h                                            | 2 +-
 src/velocity.cpp                                          | 2 +-
 src/velocity.h                                            | 2 +-
 src/verlet.cpp                                            | 2 +-
 src/verlet.h                                              | 2 +-
 src/write_coeff.cpp                                       | 2 +-
 src/write_coeff.h                                         | 2 +-
 src/write_data.cpp                                        | 2 +-
 src/write_data.h                                          | 2 +-
 src/write_dump.cpp                                        | 2 +-
 src/write_dump.h                                          | 2 +-
 src/write_restart.cpp                                     | 2 +-
 src/write_restart.h                                       | 2 +-
 3413 files changed, 3423 insertions(+), 3423 deletions(-)

diff --git a/lib/mesont/CNTPot.f90 b/lib/mesont/CNTPot.f90
index 5c83ce63e5..296c436049 100644
--- a/lib/mesont/CNTPot.f90
+++ b/lib/mesont/CNTPot.f90
@@ -1,7 +1,7 @@
 ! ------------ ----------------------------------------------------------
 !   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
 !   https://www.lammps.org/ Sandia National Laboratories
-!   Steve Plimpton, sjplimp@sandia.gov
+!   LAMMPS development team: developers@lammps.org
 !
 !   Copyright (2003) Sandia Corporation.  Under the terms of Contract
 !   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/lib/mesont/ExportCNT.f90 b/lib/mesont/ExportCNT.f90
index 039503d51e..e86ada0c7c 100644
--- a/lib/mesont/ExportCNT.f90
+++ b/lib/mesont/ExportCNT.f90
@@ -1,7 +1,7 @@
 ! ------------ ----------------------------------------------------------
 !   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
 !   https://www.lammps.org/ Sandia National Laboratories
-!   Steve Plimpton, sjplimp@sandia.gov
+!   LAMMPS development team: developers@lammps.org
 !
 !   Copyright (2003) Sandia Corporation.  Under the terms of Contract
 !   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/lib/mesont/LinFun2.f90 b/lib/mesont/LinFun2.f90
index d0c10088e9..2bf1d2872a 100644
--- a/lib/mesont/LinFun2.f90
+++ b/lib/mesont/LinFun2.f90
@@ -1,7 +1,7 @@
 ! ------------ ----------------------------------------------------------
 !   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
 !   https://www.lammps.org/ Sandia National Laboratories
-!   Steve Plimpton, sjplimp@sandia.gov
+!   LAMMPS development team: developers@lammps.org
 !
 !   Copyright (2003) Sandia Corporation.  Under the terms of Contract
 !   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/lib/mesont/Spline1.f90 b/lib/mesont/Spline1.f90
index 95d7317049..77731383b6 100644
--- a/lib/mesont/Spline1.f90
+++ b/lib/mesont/Spline1.f90
@@ -1,7 +1,7 @@
 ! ------------ ----------------------------------------------------------
 !   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
 !   https://www.lammps.org/ Sandia National Laboratories
-!   Steve Plimpton, sjplimp@sandia.gov
+!   LAMMPS development team: developers@lammps.org
 !
 !   Copyright (2003) Sandia Corporation.  Under the terms of Contract
 !   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/lib/mesont/Spline2.f90 b/lib/mesont/Spline2.f90
index 2dd7fb131b..12ed56ab1e 100644
--- a/lib/mesont/Spline2.f90
+++ b/lib/mesont/Spline2.f90
@@ -1,7 +1,7 @@
 ! ------------ ----------------------------------------------------------
 !   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
 !   https://www.lammps.org/ Sandia National Laboratories
-!   Steve Plimpton, sjplimp@sandia.gov
+!   LAMMPS development team: developers@lammps.org
 !
 !   Copyright (2003) Sandia Corporation.  Under the terms of Contract
 !   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/lib/mesont/TPMForceField.f90 b/lib/mesont/TPMForceField.f90
index 5fa0514eea..cc797b3440 100644
--- a/lib/mesont/TPMForceField.f90
+++ b/lib/mesont/TPMForceField.f90
@@ -1,7 +1,7 @@
 ! ------------ ----------------------------------------------------------
 !   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
 !   https://www.lammps.org/ Sandia National Laboratories
-!   Steve Plimpton, sjplimp@sandia.gov
+!   LAMMPS development team: developers@lammps.org
 !
 !   Copyright (2003) Sandia Corporation.  Under the terms of Contract
 !   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/lib/mesont/TPMGeom.f90 b/lib/mesont/TPMGeom.f90
index 638f2cd27e..5e8ab73645 100644
--- a/lib/mesont/TPMGeom.f90
+++ b/lib/mesont/TPMGeom.f90
@@ -1,7 +1,7 @@
 ! ------------ ----------------------------------------------------------
 !   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
 !   https://www.lammps.org/ Sandia National Laboratories
-!   Steve Plimpton, sjplimp@sandia.gov
+!   LAMMPS development team: developers@lammps.org
 !
 !   Copyright (2003) Sandia Corporation.  Under the terms of Contract
 !   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/lib/mesont/TPMLib.f90 b/lib/mesont/TPMLib.f90
index c3c9f5eb4d..c8abaa40b4 100644
--- a/lib/mesont/TPMLib.f90
+++ b/lib/mesont/TPMLib.f90
@@ -1,7 +1,7 @@
 ! ------------ ----------------------------------------------------------
 !   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
 !   https://www.lammps.org/ Sandia National Laboratories
-!   Steve Plimpton, sjplimp@sandia.gov
+!   LAMMPS development team: developers@lammps.org
 !
 !   Copyright (2003) Sandia Corporation.  Under the terms of Contract
 !   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/lib/mesont/TPMM0.f90 b/lib/mesont/TPMM0.f90
index d2b38fe558..175e1c4cce 100644
--- a/lib/mesont/TPMM0.f90
+++ b/lib/mesont/TPMM0.f90
@@ -1,7 +1,7 @@
 ! ------------ ----------------------------------------------------------
 !   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
 !   https://www.lammps.org/ Sandia National Laboratories
-!   Steve Plimpton, sjplimp@sandia.gov
+!   LAMMPS development team: developers@lammps.org
 !
 !   Copyright (2003) Sandia Corporation.  Under the terms of Contract
 !   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/lib/mesont/TPMM1.f90 b/lib/mesont/TPMM1.f90
index d8186683ca..c27c239d8b 100644
--- a/lib/mesont/TPMM1.f90
+++ b/lib/mesont/TPMM1.f90
@@ -1,7 +1,7 @@
 ! ------------ ----------------------------------------------------------
 !   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
 !   https://www.lammps.org/ Sandia National Laboratories
-!   Steve Plimpton, sjplimp@sandia.gov
+!   LAMMPS development team: developers@lammps.org
 !
 !   Copyright (2003) Sandia Corporation.  Under the terms of Contract
 !   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/lib/mesont/TubePotBase.f90 b/lib/mesont/TubePotBase.f90
index d278a2390f..3c65d19d4e 100644
--- a/lib/mesont/TubePotBase.f90
+++ b/lib/mesont/TubePotBase.f90
@@ -1,7 +1,7 @@
 ! ------------ ----------------------------------------------------------
 !   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
 !   https://www.lammps.org/ Sandia National Laboratories
-!   Steve Plimpton, sjplimp@sandia.gov
+!   LAMMPS development team: developers@lammps.org
 !
 !   Copyright (2003) Sandia Corporation.  Under the terms of Contract
 !   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/lib/mesont/TubePotMono.f90 b/lib/mesont/TubePotMono.f90
index f59c810e4f..049b5bcb26 100644
--- a/lib/mesont/TubePotMono.f90
+++ b/lib/mesont/TubePotMono.f90
@@ -1,7 +1,7 @@
 ! ------------ ----------------------------------------------------------
 !   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
 !   https://www.lammps.org/ Sandia National Laboratories
-!   Steve Plimpton, sjplimp@sandia.gov
+!   LAMMPS development team: developers@lammps.org
 !
 !   Copyright (2003) Sandia Corporation.  Under the terms of Contract
 !   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/lib/mesont/TubePotTrue.f90 b/lib/mesont/TubePotTrue.f90
index 98e7450a99..4631cc1a1c 100644
--- a/lib/mesont/TubePotTrue.f90
+++ b/lib/mesont/TubePotTrue.f90
@@ -1,7 +1,7 @@
 ! ------------ ----------------------------------------------------------
 !   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
 !   https://www.lammps.org/ Sandia National Laboratories
-!   Steve Plimpton, sjplimp@sandia.gov
+!   LAMMPS development team: developers@lammps.org
 !
 !   Copyright (2003) Sandia Corporation.  Under the terms of Contract
 !   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/python/lammps/constants.py b/python/lammps/constants.py
index a50d58b28f..fe35e84c28 100644
--- a/python/lammps/constants.py
+++ b/python/lammps/constants.py
@@ -1,7 +1,7 @@
 # ----------------------------------------------------------------------
 #   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
 #   https://www.lammps.org/ Sandia National Laboratories
-#   Steve Plimpton, sjplimp@sandia.gov
+#   LAMMPS Development team: developers@lammps.org
 #
 #   Copyright (2003) Sandia Corporation.  Under the terms of Contract
 #   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/python/lammps/core.py b/python/lammps/core.py
index 930a40a4b0..6bca9c3a87 100644
--- a/python/lammps/core.py
+++ b/python/lammps/core.py
@@ -1,7 +1,7 @@
 # ----------------------------------------------------------------------
 #   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
 #   https://www.lammps.org/ Sandia National Laboratories
-#   Steve Plimpton, sjplimp@sandia.gov
+#   LAMMPS Development team: developers@lammps.org
 #
 #   Copyright (2003) Sandia Corporation.  Under the terms of Contract
 #   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/python/lammps/data.py b/python/lammps/data.py
index 731a8c514a..9d217d3c39 100644
--- a/python/lammps/data.py
+++ b/python/lammps/data.py
@@ -1,7 +1,7 @@
 # ----------------------------------------------------------------------
 #   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
 #   https://www.lammps.org/ Sandia National Laboratories
-#   Steve Plimpton, sjplimp@sandia.gov
+#   LAMMPS Development team: developers@lammps.org
 #
 #   Copyright (2003) Sandia Corporation.  Under the terms of Contract
 #   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/python/lammps/formats.py b/python/lammps/formats.py
index b7c267466f..3641a89558 100644
--- a/python/lammps/formats.py
+++ b/python/lammps/formats.py
@@ -1,7 +1,7 @@
 # ----------------------------------------------------------------------
 #   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
 #   https://www.lammps.org/ Sandia National Laboratories
-#   Steve Plimpton, sjplimp@sandia.gov
+#   LAMMPS Development team: developers@lammps.org
 #
 #   Copyright (2003) Sandia Corporation.  Under the terms of Contract
 #   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/python/lammps/mliap/loader.py b/python/lammps/mliap/loader.py
index dff791bfc1..bcb8bec126 100644
--- a/python/lammps/mliap/loader.py
+++ b/python/lammps/mliap/loader.py
@@ -1,7 +1,7 @@
 # ----------------------------------------------------------------------
 #   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
 #   https://www.lammps.org/ Sandia National Laboratories
-#   Steve Plimpton, sjplimp@sandia.gov
+#   LAMMPS Development team: developers@lammps.org
 #
 #   Copyright (2003) Sandia Corporation.  Under the terms of Contract
 #   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/python/lammps/mliap/pytorch.py b/python/lammps/mliap/pytorch.py
index 9aa2da80f4..dcae1ef6fc 100644
--- a/python/lammps/mliap/pytorch.py
+++ b/python/lammps/mliap/pytorch.py
@@ -1,7 +1,7 @@
 # ----------------------------------------------------------------------
 #   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
 #   https://www.lammps.org/ Sandia National Laboratories
-#   Steve Plimpton, sjplimp@sandia.gov
+#   LAMMPS Development team: developers@lammps.org
 #
 #   Copyright (2003) Sandia Corporation.  Under the terms of Contract
 #   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/python/lammps/numpy_wrapper.py b/python/lammps/numpy_wrapper.py
index ce0cb35e47..b16c359d7e 100644
--- a/python/lammps/numpy_wrapper.py
+++ b/python/lammps/numpy_wrapper.py
@@ -1,7 +1,7 @@
 # ----------------------------------------------------------------------
 #   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
 #   https://www.lammps.org/ Sandia National Laboratories
-#   Steve Plimpton, sjplimp@sandia.gov
+#   LAMMPS Development team: developers@lammps.org
 #
 #   Copyright (2003) Sandia Corporation.  Under the terms of Contract
 #   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/python/lammps/pylammps.py b/python/lammps/pylammps.py
index 1fe1f2452b..d0ff7ab1aa 100644
--- a/python/lammps/pylammps.py
+++ b/python/lammps/pylammps.py
@@ -1,7 +1,7 @@
 # ----------------------------------------------------------------------
 #   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
 #   https://www.lammps.org/ Sandia National Laboratories
-#   Steve Plimpton, sjplimp@sandia.gov
+#   LAMMPS Development team: developers@lammps.org
 #
 #   Copyright (2003) Sandia Corporation.  Under the terms of Contract
 #   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/python/pyproject.toml b/python/pyproject.toml
index b5c9a51ece..b40f62a6a9 100644
--- a/python/pyproject.toml
+++ b/python/pyproject.toml
@@ -1,3 +1,3 @@
 [build-system]
-requires = [ "setuptools>=42", "wheel" ]
+requires = [ "setuptools>=42", "wheel", "build" ]
 build-backend = "setuptools.build_meta"
diff --git a/python/setup.py b/python/setup.py
index 7794119930..722230d477 100644
--- a/python/setup.py
+++ b/python/setup.py
@@ -46,8 +46,8 @@ else:
 setup(
     name = "lammps",
     version = get_lammps_version(),
-    author = "Steve Plimpton",
-    author_email = "sjplimp@sandia.gov",
+    author = "The LAMMPS Developers",
+    author_email = "developers@lammps.org",
     url = "https://www.lammps.org",
     project_urls = {
         "Bug Tracker": "https://github.com/lammps/lammps/issues",
diff --git a/src/ADIOS/adios_common.h b/src/ADIOS/adios_common.h
index 9b0fb357ea..3345b1e071 100644
--- a/src/ADIOS/adios_common.h
+++ b/src/ADIOS/adios_common.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ADIOS/dump_atom_adios.cpp b/src/ADIOS/dump_atom_adios.cpp
index 1be03a7b2d..a31f3f4f25 100644
--- a/src/ADIOS/dump_atom_adios.cpp
+++ b/src/ADIOS/dump_atom_adios.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ADIOS/dump_atom_adios.h b/src/ADIOS/dump_atom_adios.h
index 294a0d1519..727bfd5937 100644
--- a/src/ADIOS/dump_atom_adios.h
+++ b/src/ADIOS/dump_atom_adios.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ADIOS/dump_custom_adios.cpp b/src/ADIOS/dump_custom_adios.cpp
index 211a550f5e..e480cfb911 100644
--- a/src/ADIOS/dump_custom_adios.cpp
+++ b/src/ADIOS/dump_custom_adios.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ADIOS/dump_custom_adios.h b/src/ADIOS/dump_custom_adios.h
index b0232defed..7f6c9b7dca 100644
--- a/src/ADIOS/dump_custom_adios.h
+++ b/src/ADIOS/dump_custom_adios.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ADIOS/reader_adios.cpp b/src/ADIOS/reader_adios.cpp
index 09a3ffd2b0..dd389be702 100644
--- a/src/ADIOS/reader_adios.cpp
+++ b/src/ADIOS/reader_adios.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ADIOS/reader_adios.h b/src/ADIOS/reader_adios.h
index 18748a8584..07d5333ca2 100644
--- a/src/ADIOS/reader_adios.h
+++ b/src/ADIOS/reader_adios.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ASPHERE/compute_erotate_asphere.cpp b/src/ASPHERE/compute_erotate_asphere.cpp
index 192b5e5ed3..2a407b56ff 100644
--- a/src/ASPHERE/compute_erotate_asphere.cpp
+++ b/src/ASPHERE/compute_erotate_asphere.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ASPHERE/compute_erotate_asphere.h b/src/ASPHERE/compute_erotate_asphere.h
index c8ae5ca709..0cb8e9be65 100644
--- a/src/ASPHERE/compute_erotate_asphere.h
+++ b/src/ASPHERE/compute_erotate_asphere.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ASPHERE/compute_temp_asphere.cpp b/src/ASPHERE/compute_temp_asphere.cpp
index 84581c63c1..0ba81b9215 100644
--- a/src/ASPHERE/compute_temp_asphere.cpp
+++ b/src/ASPHERE/compute_temp_asphere.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ASPHERE/compute_temp_asphere.h b/src/ASPHERE/compute_temp_asphere.h
index 8ac9cb1d00..c8c09b445b 100644
--- a/src/ASPHERE/compute_temp_asphere.h
+++ b/src/ASPHERE/compute_temp_asphere.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ASPHERE/fix_nh_asphere.cpp b/src/ASPHERE/fix_nh_asphere.cpp
index 11e11926e4..1607122ec4 100644
--- a/src/ASPHERE/fix_nh_asphere.cpp
+++ b/src/ASPHERE/fix_nh_asphere.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ASPHERE/fix_nh_asphere.h b/src/ASPHERE/fix_nh_asphere.h
index 5cc49c4cc2..e4889d9d57 100644
--- a/src/ASPHERE/fix_nh_asphere.h
+++ b/src/ASPHERE/fix_nh_asphere.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ASPHERE/fix_nph_asphere.cpp b/src/ASPHERE/fix_nph_asphere.cpp
index 6ca263b8e6..6c25277d6a 100644
--- a/src/ASPHERE/fix_nph_asphere.cpp
+++ b/src/ASPHERE/fix_nph_asphere.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ASPHERE/fix_nph_asphere.h b/src/ASPHERE/fix_nph_asphere.h
index 52b2cdd879..e82c1f1987 100644
--- a/src/ASPHERE/fix_nph_asphere.h
+++ b/src/ASPHERE/fix_nph_asphere.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ASPHERE/fix_npt_asphere.cpp b/src/ASPHERE/fix_npt_asphere.cpp
index e7648bc32b..9d240a1b9a 100644
--- a/src/ASPHERE/fix_npt_asphere.cpp
+++ b/src/ASPHERE/fix_npt_asphere.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ASPHERE/fix_npt_asphere.h b/src/ASPHERE/fix_npt_asphere.h
index ccaa9c0313..2fdd891231 100644
--- a/src/ASPHERE/fix_npt_asphere.h
+++ b/src/ASPHERE/fix_npt_asphere.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ASPHERE/fix_nve_asphere.cpp b/src/ASPHERE/fix_nve_asphere.cpp
index ee8c8d3b6e..18bdf2fdb7 100644
--- a/src/ASPHERE/fix_nve_asphere.cpp
+++ b/src/ASPHERE/fix_nve_asphere.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ASPHERE/fix_nve_asphere.h b/src/ASPHERE/fix_nve_asphere.h
index 78c49fa2c7..b614f4083f 100644
--- a/src/ASPHERE/fix_nve_asphere.h
+++ b/src/ASPHERE/fix_nve_asphere.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ASPHERE/fix_nve_asphere_noforce.cpp b/src/ASPHERE/fix_nve_asphere_noforce.cpp
index 799df8115a..69f7991617 100644
--- a/src/ASPHERE/fix_nve_asphere_noforce.cpp
+++ b/src/ASPHERE/fix_nve_asphere_noforce.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ASPHERE/fix_nve_asphere_noforce.h b/src/ASPHERE/fix_nve_asphere_noforce.h
index b46ed400f0..8f7548633c 100644
--- a/src/ASPHERE/fix_nve_asphere_noforce.h
+++ b/src/ASPHERE/fix_nve_asphere_noforce.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ASPHERE/fix_nve_line.cpp b/src/ASPHERE/fix_nve_line.cpp
index a46f6cf67b..bb9eff2476 100644
--- a/src/ASPHERE/fix_nve_line.cpp
+++ b/src/ASPHERE/fix_nve_line.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ASPHERE/fix_nve_line.h b/src/ASPHERE/fix_nve_line.h
index 40b18e5ab1..b31228f6cb 100644
--- a/src/ASPHERE/fix_nve_line.h
+++ b/src/ASPHERE/fix_nve_line.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ASPHERE/fix_nve_tri.cpp b/src/ASPHERE/fix_nve_tri.cpp
index d41d3ee0ef..d0197e1604 100644
--- a/src/ASPHERE/fix_nve_tri.cpp
+++ b/src/ASPHERE/fix_nve_tri.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ASPHERE/fix_nve_tri.h b/src/ASPHERE/fix_nve_tri.h
index b1e91d712c..dc2bc1cefa 100644
--- a/src/ASPHERE/fix_nve_tri.h
+++ b/src/ASPHERE/fix_nve_tri.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ASPHERE/fix_nvt_asphere.cpp b/src/ASPHERE/fix_nvt_asphere.cpp
index dc98d97dcf..16b7c65b38 100644
--- a/src/ASPHERE/fix_nvt_asphere.cpp
+++ b/src/ASPHERE/fix_nvt_asphere.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ASPHERE/fix_nvt_asphere.h b/src/ASPHERE/fix_nvt_asphere.h
index 78c9e0a156..7ee6caeda9 100644
--- a/src/ASPHERE/fix_nvt_asphere.h
+++ b/src/ASPHERE/fix_nvt_asphere.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ASPHERE/pair_gayberne.cpp b/src/ASPHERE/pair_gayberne.cpp
index 04fa5330f9..939fcb11be 100644
--- a/src/ASPHERE/pair_gayberne.cpp
+++ b/src/ASPHERE/pair_gayberne.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ASPHERE/pair_gayberne.h b/src/ASPHERE/pair_gayberne.h
index d8975e6ad0..1549d14c17 100644
--- a/src/ASPHERE/pair_gayberne.h
+++ b/src/ASPHERE/pair_gayberne.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ASPHERE/pair_line_lj.cpp b/src/ASPHERE/pair_line_lj.cpp
index ab1b81ca73..b039b6f487 100644
--- a/src/ASPHERE/pair_line_lj.cpp
+++ b/src/ASPHERE/pair_line_lj.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ASPHERE/pair_line_lj.h b/src/ASPHERE/pair_line_lj.h
index 064e2520c6..6f230eb871 100644
--- a/src/ASPHERE/pair_line_lj.h
+++ b/src/ASPHERE/pair_line_lj.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ASPHERE/pair_resquared.cpp b/src/ASPHERE/pair_resquared.cpp
index 473489632a..9322425a88 100644
--- a/src/ASPHERE/pair_resquared.cpp
+++ b/src/ASPHERE/pair_resquared.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ASPHERE/pair_resquared.h b/src/ASPHERE/pair_resquared.h
index 4fd3312001..ec74eab36b 100644
--- a/src/ASPHERE/pair_resquared.h
+++ b/src/ASPHERE/pair_resquared.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ASPHERE/pair_tri_lj.cpp b/src/ASPHERE/pair_tri_lj.cpp
index eaec71b055..2e136d2ac6 100644
--- a/src/ASPHERE/pair_tri_lj.cpp
+++ b/src/ASPHERE/pair_tri_lj.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ASPHERE/pair_tri_lj.h b/src/ASPHERE/pair_tri_lj.h
index aaf0d4e7ae..b31e73f609 100644
--- a/src/ASPHERE/pair_tri_lj.h
+++ b/src/ASPHERE/pair_tri_lj.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ATC/fix_atc.cpp b/src/ATC/fix_atc.cpp
index 356aa2596c..436ffc9555 100644
--- a/src/ATC/fix_atc.cpp
+++ b/src/ATC/fix_atc.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/
-   Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org, Sandia National Laboratories
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ATC/fix_atc.h b/src/ATC/fix_atc.h
index 6b7a5ff8d9..9df0a55aab 100644
--- a/src/ATC/fix_atc.h
+++ b/src/ATC/fix_atc.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/AWPMD/atom_vec_wavepacket.cpp b/src/AWPMD/atom_vec_wavepacket.cpp
index 59a503571e..92a6303933 100644
--- a/src/AWPMD/atom_vec_wavepacket.cpp
+++ b/src/AWPMD/atom_vec_wavepacket.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/AWPMD/atom_vec_wavepacket.h b/src/AWPMD/atom_vec_wavepacket.h
index 9ceaadbb5a..80f002ea1d 100644
--- a/src/AWPMD/atom_vec_wavepacket.h
+++ b/src/AWPMD/atom_vec_wavepacket.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/AWPMD/fix_nve_awpmd.cpp b/src/AWPMD/fix_nve_awpmd.cpp
index c37feb2ede..347a59c2c6 100644
--- a/src/AWPMD/fix_nve_awpmd.cpp
+++ b/src/AWPMD/fix_nve_awpmd.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/AWPMD/fix_nve_awpmd.h b/src/AWPMD/fix_nve_awpmd.h
index 182470a702..96f2bba512 100644
--- a/src/AWPMD/fix_nve_awpmd.h
+++ b/src/AWPMD/fix_nve_awpmd.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/AWPMD/pair_awpmd_cut.cpp b/src/AWPMD/pair_awpmd_cut.cpp
index fcce6006fd..e0ce319ebd 100644
--- a/src/AWPMD/pair_awpmd_cut.cpp
+++ b/src/AWPMD/pair_awpmd_cut.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/AWPMD/pair_awpmd_cut.h b/src/AWPMD/pair_awpmd_cut.h
index 203552dcab..17abbd74f1 100644
--- a/src/AWPMD/pair_awpmd_cut.h
+++ b/src/AWPMD/pair_awpmd_cut.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BOCS/compute_pressure_bocs.cpp b/src/BOCS/compute_pressure_bocs.cpp
index 19b1ef7d99..db63b4597e 100644
--- a/src/BOCS/compute_pressure_bocs.cpp
+++ b/src/BOCS/compute_pressure_bocs.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BOCS/compute_pressure_bocs.h b/src/BOCS/compute_pressure_bocs.h
index 820ca3bff6..00a2394c5a 100644
--- a/src/BOCS/compute_pressure_bocs.h
+++ b/src/BOCS/compute_pressure_bocs.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BOCS/fix_bocs.cpp b/src/BOCS/fix_bocs.cpp
index 3083286be8..4cf69ea1b0 100644
--- a/src/BOCS/fix_bocs.cpp
+++ b/src/BOCS/fix_bocs.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BOCS/fix_bocs.h b/src/BOCS/fix_bocs.h
index 5419506fd3..fd47fda4d7 100644
--- a/src/BOCS/fix_bocs.h
+++ b/src/BOCS/fix_bocs.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BODY/body_nparticle.cpp b/src/BODY/body_nparticle.cpp
index ccd0c55619..62e6ee802a 100644
--- a/src/BODY/body_nparticle.cpp
+++ b/src/BODY/body_nparticle.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BODY/body_nparticle.h b/src/BODY/body_nparticle.h
index 3e814543c4..496c15a486 100644
--- a/src/BODY/body_nparticle.h
+++ b/src/BODY/body_nparticle.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BODY/body_rounded_polygon.cpp b/src/BODY/body_rounded_polygon.cpp
index 88cf03e76b..2fb2a991f1 100644
--- a/src/BODY/body_rounded_polygon.cpp
+++ b/src/BODY/body_rounded_polygon.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BODY/body_rounded_polygon.h b/src/BODY/body_rounded_polygon.h
index c6b1cd134f..499aebc90f 100644
--- a/src/BODY/body_rounded_polygon.h
+++ b/src/BODY/body_rounded_polygon.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BODY/body_rounded_polyhedron.cpp b/src/BODY/body_rounded_polyhedron.cpp
index aa71b89529..1d11644618 100644
--- a/src/BODY/body_rounded_polyhedron.cpp
+++ b/src/BODY/body_rounded_polyhedron.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BODY/body_rounded_polyhedron.h b/src/BODY/body_rounded_polyhedron.h
index f49bce9574..40e7cf53db 100644
--- a/src/BODY/body_rounded_polyhedron.h
+++ b/src/BODY/body_rounded_polyhedron.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BODY/compute_body_local.cpp b/src/BODY/compute_body_local.cpp
index 7d48b0770f..a5b53a6457 100644
--- a/src/BODY/compute_body_local.cpp
+++ b/src/BODY/compute_body_local.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BODY/compute_body_local.h b/src/BODY/compute_body_local.h
index 7462d5cedd..95af881900 100644
--- a/src/BODY/compute_body_local.h
+++ b/src/BODY/compute_body_local.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BODY/compute_temp_body.cpp b/src/BODY/compute_temp_body.cpp
index 3f97c2c82f..8579ea0c3d 100644
--- a/src/BODY/compute_temp_body.cpp
+++ b/src/BODY/compute_temp_body.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BODY/compute_temp_body.h b/src/BODY/compute_temp_body.h
index df64211174..7518951032 100644
--- a/src/BODY/compute_temp_body.h
+++ b/src/BODY/compute_temp_body.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BODY/fix_nh_body.cpp b/src/BODY/fix_nh_body.cpp
index ba46bce2ac..f3cd61d57a 100644
--- a/src/BODY/fix_nh_body.cpp
+++ b/src/BODY/fix_nh_body.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BODY/fix_nh_body.h b/src/BODY/fix_nh_body.h
index e442d47097..08661774d6 100644
--- a/src/BODY/fix_nh_body.h
+++ b/src/BODY/fix_nh_body.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BODY/fix_nph_body.cpp b/src/BODY/fix_nph_body.cpp
index 31964df496..14dea9d36b 100644
--- a/src/BODY/fix_nph_body.cpp
+++ b/src/BODY/fix_nph_body.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BODY/fix_nph_body.h b/src/BODY/fix_nph_body.h
index 6bc734a43d..b5314b5c20 100644
--- a/src/BODY/fix_nph_body.h
+++ b/src/BODY/fix_nph_body.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BODY/fix_npt_body.cpp b/src/BODY/fix_npt_body.cpp
index 97e06d6166..b6c774223f 100644
--- a/src/BODY/fix_npt_body.cpp
+++ b/src/BODY/fix_npt_body.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BODY/fix_npt_body.h b/src/BODY/fix_npt_body.h
index 1e977fb688..6763eb542e 100644
--- a/src/BODY/fix_npt_body.h
+++ b/src/BODY/fix_npt_body.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BODY/fix_nve_body.cpp b/src/BODY/fix_nve_body.cpp
index f731bed81e..c9bd634c9d 100644
--- a/src/BODY/fix_nve_body.cpp
+++ b/src/BODY/fix_nve_body.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BODY/fix_nve_body.h b/src/BODY/fix_nve_body.h
index c37f6218cd..6bff18634a 100644
--- a/src/BODY/fix_nve_body.h
+++ b/src/BODY/fix_nve_body.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BODY/fix_nvt_body.cpp b/src/BODY/fix_nvt_body.cpp
index a0d269da8c..aec808d1ea 100644
--- a/src/BODY/fix_nvt_body.cpp
+++ b/src/BODY/fix_nvt_body.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BODY/fix_nvt_body.h b/src/BODY/fix_nvt_body.h
index fbed640a6f..d5df628b89 100644
--- a/src/BODY/fix_nvt_body.h
+++ b/src/BODY/fix_nvt_body.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BODY/fix_wall_body_polygon.cpp b/src/BODY/fix_wall_body_polygon.cpp
index 47467f9d42..c10d74a0d4 100644
--- a/src/BODY/fix_wall_body_polygon.cpp
+++ b/src/BODY/fix_wall_body_polygon.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BODY/fix_wall_body_polygon.h b/src/BODY/fix_wall_body_polygon.h
index 971fdcfe1b..0fa4ee743b 100644
--- a/src/BODY/fix_wall_body_polygon.h
+++ b/src/BODY/fix_wall_body_polygon.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BODY/fix_wall_body_polyhedron.cpp b/src/BODY/fix_wall_body_polyhedron.cpp
index 2e503640d8..b88e15b276 100644
--- a/src/BODY/fix_wall_body_polyhedron.cpp
+++ b/src/BODY/fix_wall_body_polyhedron.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BODY/fix_wall_body_polyhedron.h b/src/BODY/fix_wall_body_polyhedron.h
index 9125820fcd..2cd80e2947 100644
--- a/src/BODY/fix_wall_body_polyhedron.h
+++ b/src/BODY/fix_wall_body_polyhedron.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BODY/pair_body_nparticle.cpp b/src/BODY/pair_body_nparticle.cpp
index df2c6c1d23..57f2b01358 100644
--- a/src/BODY/pair_body_nparticle.cpp
+++ b/src/BODY/pair_body_nparticle.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BODY/pair_body_nparticle.h b/src/BODY/pair_body_nparticle.h
index 419028e49c..d1959af3c9 100644
--- a/src/BODY/pair_body_nparticle.h
+++ b/src/BODY/pair_body_nparticle.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BODY/pair_body_rounded_polygon.cpp b/src/BODY/pair_body_rounded_polygon.cpp
index 7485cf4b9c..a923e5802a 100644
--- a/src/BODY/pair_body_rounded_polygon.cpp
+++ b/src/BODY/pair_body_rounded_polygon.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BODY/pair_body_rounded_polygon.h b/src/BODY/pair_body_rounded_polygon.h
index 06b5c6b3f2..314e3633f7 100644
--- a/src/BODY/pair_body_rounded_polygon.h
+++ b/src/BODY/pair_body_rounded_polygon.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BODY/pair_body_rounded_polyhedron.cpp b/src/BODY/pair_body_rounded_polyhedron.cpp
index a9593b5fa2..54021862d4 100644
--- a/src/BODY/pair_body_rounded_polyhedron.cpp
+++ b/src/BODY/pair_body_rounded_polyhedron.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BODY/pair_body_rounded_polyhedron.h b/src/BODY/pair_body_rounded_polyhedron.h
index a137ebd4fa..a407e192df 100644
--- a/src/BODY/pair_body_rounded_polyhedron.h
+++ b/src/BODY/pair_body_rounded_polyhedron.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BPM/atom_vec_bpm_sphere.cpp b/src/BPM/atom_vec_bpm_sphere.cpp
index f2116aefa3..f0cac301f4 100644
--- a/src/BPM/atom_vec_bpm_sphere.cpp
+++ b/src/BPM/atom_vec_bpm_sphere.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BPM/atom_vec_bpm_sphere.h b/src/BPM/atom_vec_bpm_sphere.h
index 5bd40cc5c0..5789c5763c 100644
--- a/src/BPM/atom_vec_bpm_sphere.h
+++ b/src/BPM/atom_vec_bpm_sphere.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BPM/bond_bpm.cpp b/src/BPM/bond_bpm.cpp
index b019815cfa..68c6bf3ef9 100644
--- a/src/BPM/bond_bpm.cpp
+++ b/src/BPM/bond_bpm.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BPM/bond_bpm.h b/src/BPM/bond_bpm.h
index 914e91ff82..05dab370a1 100644
--- a/src/BPM/bond_bpm.h
+++ b/src/BPM/bond_bpm.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BPM/bond_bpm_rotational.cpp b/src/BPM/bond_bpm_rotational.cpp
index a43b4c7500..4cd4d5676f 100644
--- a/src/BPM/bond_bpm_rotational.cpp
+++ b/src/BPM/bond_bpm_rotational.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BPM/bond_bpm_rotational.h b/src/BPM/bond_bpm_rotational.h
index 952995e949..b593cecea3 100644
--- a/src/BPM/bond_bpm_rotational.h
+++ b/src/BPM/bond_bpm_rotational.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BPM/bond_bpm_spring.cpp b/src/BPM/bond_bpm_spring.cpp
index d5935f612c..25d8a8a21c 100644
--- a/src/BPM/bond_bpm_spring.cpp
+++ b/src/BPM/bond_bpm_spring.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BPM/bond_bpm_spring.h b/src/BPM/bond_bpm_spring.h
index 1528dbcd07..e9f8c49cd7 100644
--- a/src/BPM/bond_bpm_spring.h
+++ b/src/BPM/bond_bpm_spring.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BPM/compute_nbond_atom.cpp b/src/BPM/compute_nbond_atom.cpp
index 38fad5ec96..72652070e4 100644
--- a/src/BPM/compute_nbond_atom.cpp
+++ b/src/BPM/compute_nbond_atom.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BPM/compute_nbond_atom.h b/src/BPM/compute_nbond_atom.h
index 32d4ca2462..e0c2d7ce01 100644
--- a/src/BPM/compute_nbond_atom.h
+++ b/src/BPM/compute_nbond_atom.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BPM/fix_nve_bpm_sphere.cpp b/src/BPM/fix_nve_bpm_sphere.cpp
index 77e2441618..cf57092ca5 100644
--- a/src/BPM/fix_nve_bpm_sphere.cpp
+++ b/src/BPM/fix_nve_bpm_sphere.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BPM/fix_nve_bpm_sphere.h b/src/BPM/fix_nve_bpm_sphere.h
index 5f96f33df5..ec52615122 100644
--- a/src/BPM/fix_nve_bpm_sphere.h
+++ b/src/BPM/fix_nve_bpm_sphere.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BPM/pair_bpm_spring.cpp b/src/BPM/pair_bpm_spring.cpp
index 40f40b8a3b..d58f087a02 100644
--- a/src/BPM/pair_bpm_spring.cpp
+++ b/src/BPM/pair_bpm_spring.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BPM/pair_bpm_spring.h b/src/BPM/pair_bpm_spring.h
index 97d7995f14..3cb281bff3 100644
--- a/src/BPM/pair_bpm_spring.h
+++ b/src/BPM/pair_bpm_spring.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BROWNIAN/fix_brownian.cpp b/src/BROWNIAN/fix_brownian.cpp
index 97c4017a14..2f67a99db9 100644
--- a/src/BROWNIAN/fix_brownian.cpp
+++ b/src/BROWNIAN/fix_brownian.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BROWNIAN/fix_brownian.h b/src/BROWNIAN/fix_brownian.h
index 703a49cd69..6e8b1302b8 100644
--- a/src/BROWNIAN/fix_brownian.h
+++ b/src/BROWNIAN/fix_brownian.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BROWNIAN/fix_brownian_asphere.cpp b/src/BROWNIAN/fix_brownian_asphere.cpp
index 63b618ea2c..fad7fa2956 100644
--- a/src/BROWNIAN/fix_brownian_asphere.cpp
+++ b/src/BROWNIAN/fix_brownian_asphere.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BROWNIAN/fix_brownian_asphere.h b/src/BROWNIAN/fix_brownian_asphere.h
index a9c24d17a2..7ce4657e17 100644
--- a/src/BROWNIAN/fix_brownian_asphere.h
+++ b/src/BROWNIAN/fix_brownian_asphere.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BROWNIAN/fix_brownian_base.cpp b/src/BROWNIAN/fix_brownian_base.cpp
index 730b9a0c41..b2e89a096a 100644
--- a/src/BROWNIAN/fix_brownian_base.cpp
+++ b/src/BROWNIAN/fix_brownian_base.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BROWNIAN/fix_brownian_base.h b/src/BROWNIAN/fix_brownian_base.h
index 6f6be89b0c..9fab2a54ce 100644
--- a/src/BROWNIAN/fix_brownian_base.h
+++ b/src/BROWNIAN/fix_brownian_base.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BROWNIAN/fix_brownian_sphere.cpp b/src/BROWNIAN/fix_brownian_sphere.cpp
index 763d20fdd7..58e79af4db 100644
--- a/src/BROWNIAN/fix_brownian_sphere.cpp
+++ b/src/BROWNIAN/fix_brownian_sphere.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BROWNIAN/fix_brownian_sphere.h b/src/BROWNIAN/fix_brownian_sphere.h
index 258c4cbf0d..712285a4e3 100644
--- a/src/BROWNIAN/fix_brownian_sphere.h
+++ b/src/BROWNIAN/fix_brownian_sphere.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BROWNIAN/fix_propel_self.cpp b/src/BROWNIAN/fix_propel_self.cpp
index 55fce754a6..8d97b828a9 100644
--- a/src/BROWNIAN/fix_propel_self.cpp
+++ b/src/BROWNIAN/fix_propel_self.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/BROWNIAN/fix_propel_self.h b/src/BROWNIAN/fix_propel_self.h
index 887b042051..3acaed31d2 100644
--- a/src/BROWNIAN/fix_propel_self.h
+++ b/src/BROWNIAN/fix_propel_self.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CG-DNA/atom_vec_oxdna.cpp b/src/CG-DNA/atom_vec_oxdna.cpp
index 52380eca57..d7aa7a3d01 100644
--- a/src/CG-DNA/atom_vec_oxdna.cpp
+++ b/src/CG-DNA/atom_vec_oxdna.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CG-DNA/atom_vec_oxdna.h b/src/CG-DNA/atom_vec_oxdna.h
index 4c439dc3a6..667a6243fc 100644
--- a/src/CG-DNA/atom_vec_oxdna.h
+++ b/src/CG-DNA/atom_vec_oxdna.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CG-DNA/bond_oxdna2_fene.cpp b/src/CG-DNA/bond_oxdna2_fene.cpp
index 54f2dab9d2..ace0742963 100644
--- a/src/CG-DNA/bond_oxdna2_fene.cpp
+++ b/src/CG-DNA/bond_oxdna2_fene.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CG-DNA/bond_oxdna2_fene.h b/src/CG-DNA/bond_oxdna2_fene.h
index 89e291505f..a342ea1c67 100644
--- a/src/CG-DNA/bond_oxdna2_fene.h
+++ b/src/CG-DNA/bond_oxdna2_fene.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CG-DNA/bond_oxdna_fene.cpp b/src/CG-DNA/bond_oxdna_fene.cpp
index acaa26b7e1..2d471cbbe6 100644
--- a/src/CG-DNA/bond_oxdna_fene.cpp
+++ b/src/CG-DNA/bond_oxdna_fene.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CG-DNA/bond_oxdna_fene.h b/src/CG-DNA/bond_oxdna_fene.h
index 1f754e817a..ad5c913e97 100644
--- a/src/CG-DNA/bond_oxdna_fene.h
+++ b/src/CG-DNA/bond_oxdna_fene.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CG-DNA/bond_oxrna2_fene.cpp b/src/CG-DNA/bond_oxrna2_fene.cpp
index 24de5f7714..5d28f744a8 100644
--- a/src/CG-DNA/bond_oxrna2_fene.cpp
+++ b/src/CG-DNA/bond_oxrna2_fene.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CG-DNA/bond_oxrna2_fene.h b/src/CG-DNA/bond_oxrna2_fene.h
index 638fea394e..7c8222f7e8 100644
--- a/src/CG-DNA/bond_oxrna2_fene.h
+++ b/src/CG-DNA/bond_oxrna2_fene.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CG-DNA/fix_nve_dot.cpp b/src/CG-DNA/fix_nve_dot.cpp
index 3806e452c3..b92cb1dafe 100644
--- a/src/CG-DNA/fix_nve_dot.cpp
+++ b/src/CG-DNA/fix_nve_dot.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CG-DNA/fix_nve_dot.h b/src/CG-DNA/fix_nve_dot.h
index 86562f5b74..c2e30a43d5 100644
--- a/src/CG-DNA/fix_nve_dot.h
+++ b/src/CG-DNA/fix_nve_dot.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CG-DNA/fix_nve_dotc_langevin.cpp b/src/CG-DNA/fix_nve_dotc_langevin.cpp
index 8ca4acf510..26f5f2828c 100644
--- a/src/CG-DNA/fix_nve_dotc_langevin.cpp
+++ b/src/CG-DNA/fix_nve_dotc_langevin.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CG-DNA/fix_nve_dotc_langevin.h b/src/CG-DNA/fix_nve_dotc_langevin.h
index ab74e13ab5..afb1f15b41 100644
--- a/src/CG-DNA/fix_nve_dotc_langevin.h
+++ b/src/CG-DNA/fix_nve_dotc_langevin.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CG-DNA/mf_oxdna.h b/src/CG-DNA/mf_oxdna.h
index 0dcd236773..c583abf3ab 100644
--- a/src/CG-DNA/mf_oxdna.h
+++ b/src/CG-DNA/mf_oxdna.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CG-DNA/pair_oxdna2_coaxstk.cpp b/src/CG-DNA/pair_oxdna2_coaxstk.cpp
index 1e53104003..844ba56577 100644
--- a/src/CG-DNA/pair_oxdna2_coaxstk.cpp
+++ b/src/CG-DNA/pair_oxdna2_coaxstk.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CG-DNA/pair_oxdna2_coaxstk.h b/src/CG-DNA/pair_oxdna2_coaxstk.h
index 4030194c19..6dca466b46 100644
--- a/src/CG-DNA/pair_oxdna2_coaxstk.h
+++ b/src/CG-DNA/pair_oxdna2_coaxstk.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CG-DNA/pair_oxdna2_dh.cpp b/src/CG-DNA/pair_oxdna2_dh.cpp
index 19b158ea61..dcfe3f9ea1 100644
--- a/src/CG-DNA/pair_oxdna2_dh.cpp
+++ b/src/CG-DNA/pair_oxdna2_dh.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CG-DNA/pair_oxdna2_dh.h b/src/CG-DNA/pair_oxdna2_dh.h
index aca5391122..375a19a351 100644
--- a/src/CG-DNA/pair_oxdna2_dh.h
+++ b/src/CG-DNA/pair_oxdna2_dh.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CG-DNA/pair_oxdna2_excv.cpp b/src/CG-DNA/pair_oxdna2_excv.cpp
index cde2af65da..f0f9ca904e 100644
--- a/src/CG-DNA/pair_oxdna2_excv.cpp
+++ b/src/CG-DNA/pair_oxdna2_excv.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CG-DNA/pair_oxdna2_excv.h b/src/CG-DNA/pair_oxdna2_excv.h
index c24239d343..9c96676876 100644
--- a/src/CG-DNA/pair_oxdna2_excv.h
+++ b/src/CG-DNA/pair_oxdna2_excv.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CG-DNA/pair_oxdna_coaxstk.cpp b/src/CG-DNA/pair_oxdna_coaxstk.cpp
index 1976de0f62..b9b34338fe 100644
--- a/src/CG-DNA/pair_oxdna_coaxstk.cpp
+++ b/src/CG-DNA/pair_oxdna_coaxstk.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CG-DNA/pair_oxdna_coaxstk.h b/src/CG-DNA/pair_oxdna_coaxstk.h
index 67c8b34a9c..89406926c1 100644
--- a/src/CG-DNA/pair_oxdna_coaxstk.h
+++ b/src/CG-DNA/pair_oxdna_coaxstk.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CG-DNA/pair_oxdna_excv.cpp b/src/CG-DNA/pair_oxdna_excv.cpp
index a201a5ccf7..23c3f8945c 100644
--- a/src/CG-DNA/pair_oxdna_excv.cpp
+++ b/src/CG-DNA/pair_oxdna_excv.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CG-DNA/pair_oxdna_excv.h b/src/CG-DNA/pair_oxdna_excv.h
index 17f35b848b..e9d59d996a 100644
--- a/src/CG-DNA/pair_oxdna_excv.h
+++ b/src/CG-DNA/pair_oxdna_excv.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CG-DNA/pair_oxdna_hbond.cpp b/src/CG-DNA/pair_oxdna_hbond.cpp
index 3f563767c5..5b121a9113 100644
--- a/src/CG-DNA/pair_oxdna_hbond.cpp
+++ b/src/CG-DNA/pair_oxdna_hbond.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CG-DNA/pair_oxdna_hbond.h b/src/CG-DNA/pair_oxdna_hbond.h
index 8850e1bd9b..9208fc3e59 100644
--- a/src/CG-DNA/pair_oxdna_hbond.h
+++ b/src/CG-DNA/pair_oxdna_hbond.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CG-DNA/pair_oxdna_stk.cpp b/src/CG-DNA/pair_oxdna_stk.cpp
index 0f17d332d6..99ddf9c96a 100644
--- a/src/CG-DNA/pair_oxdna_stk.cpp
+++ b/src/CG-DNA/pair_oxdna_stk.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CG-DNA/pair_oxdna_stk.h b/src/CG-DNA/pair_oxdna_stk.h
index ae74ee77ac..dcba19d97a 100644
--- a/src/CG-DNA/pair_oxdna_stk.h
+++ b/src/CG-DNA/pair_oxdna_stk.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CG-DNA/pair_oxdna_xstk.cpp b/src/CG-DNA/pair_oxdna_xstk.cpp
index f50d5219f9..d95004f537 100644
--- a/src/CG-DNA/pair_oxdna_xstk.cpp
+++ b/src/CG-DNA/pair_oxdna_xstk.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CG-DNA/pair_oxdna_xstk.h b/src/CG-DNA/pair_oxdna_xstk.h
index ae808679f9..21e4bf154a 100644
--- a/src/CG-DNA/pair_oxdna_xstk.h
+++ b/src/CG-DNA/pair_oxdna_xstk.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CG-DNA/pair_oxrna2_dh.cpp b/src/CG-DNA/pair_oxrna2_dh.cpp
index f19dbb249b..eceda90768 100644
--- a/src/CG-DNA/pair_oxrna2_dh.cpp
+++ b/src/CG-DNA/pair_oxrna2_dh.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CG-DNA/pair_oxrna2_dh.h b/src/CG-DNA/pair_oxrna2_dh.h
index 157bc0ae8e..29c91eed6b 100644
--- a/src/CG-DNA/pair_oxrna2_dh.h
+++ b/src/CG-DNA/pair_oxrna2_dh.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CG-DNA/pair_oxrna2_excv.cpp b/src/CG-DNA/pair_oxrna2_excv.cpp
index 422c7e2d89..a49497ef5a 100644
--- a/src/CG-DNA/pair_oxrna2_excv.cpp
+++ b/src/CG-DNA/pair_oxrna2_excv.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CG-DNA/pair_oxrna2_excv.h b/src/CG-DNA/pair_oxrna2_excv.h
index 2185e17ada..3e2caccfe2 100644
--- a/src/CG-DNA/pair_oxrna2_excv.h
+++ b/src/CG-DNA/pair_oxrna2_excv.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CG-DNA/pair_oxrna2_hbond.cpp b/src/CG-DNA/pair_oxrna2_hbond.cpp
index dfa9997af3..14ecc6c659 100644
--- a/src/CG-DNA/pair_oxrna2_hbond.cpp
+++ b/src/CG-DNA/pair_oxrna2_hbond.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CG-DNA/pair_oxrna2_hbond.h b/src/CG-DNA/pair_oxrna2_hbond.h
index e84295afb3..de61e7926d 100644
--- a/src/CG-DNA/pair_oxrna2_hbond.h
+++ b/src/CG-DNA/pair_oxrna2_hbond.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CG-DNA/pair_oxrna2_stk.cpp b/src/CG-DNA/pair_oxrna2_stk.cpp
index a14f78e715..f6e12fffe1 100644
--- a/src/CG-DNA/pair_oxrna2_stk.cpp
+++ b/src/CG-DNA/pair_oxrna2_stk.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CG-DNA/pair_oxrna2_stk.h b/src/CG-DNA/pair_oxrna2_stk.h
index 1cf404e73b..85f7064e5c 100644
--- a/src/CG-DNA/pair_oxrna2_stk.h
+++ b/src/CG-DNA/pair_oxrna2_stk.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CG-DNA/pair_oxrna2_xstk.cpp b/src/CG-DNA/pair_oxrna2_xstk.cpp
index 09f8e68943..cdba56e33a 100644
--- a/src/CG-DNA/pair_oxrna2_xstk.cpp
+++ b/src/CG-DNA/pair_oxrna2_xstk.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CG-DNA/pair_oxrna2_xstk.h b/src/CG-DNA/pair_oxrna2_xstk.h
index 919ee22857..0264a50236 100644
--- a/src/CG-DNA/pair_oxrna2_xstk.h
+++ b/src/CG-DNA/pair_oxrna2_xstk.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CG-SDK/angle_sdk.cpp b/src/CG-SDK/angle_sdk.cpp
index 5e649d7846..a17c3724ae 100644
--- a/src/CG-SDK/angle_sdk.cpp
+++ b/src/CG-SDK/angle_sdk.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CG-SDK/angle_sdk.h b/src/CG-SDK/angle_sdk.h
index 0db35444bf..70a597f7f2 100644
--- a/src/CG-SDK/angle_sdk.h
+++ b/src/CG-SDK/angle_sdk.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CG-SDK/lj_sdk_common.h b/src/CG-SDK/lj_sdk_common.h
index 1157b89521..2e36d5d0e9 100644
--- a/src/CG-SDK/lj_sdk_common.h
+++ b/src/CG-SDK/lj_sdk_common.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CG-SDK/pair_lj_sdk.cpp b/src/CG-SDK/pair_lj_sdk.cpp
index 597c1d59c4..fe8f25e3a1 100644
--- a/src/CG-SDK/pair_lj_sdk.cpp
+++ b/src/CG-SDK/pair_lj_sdk.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CG-SDK/pair_lj_sdk.h b/src/CG-SDK/pair_lj_sdk.h
index 28cef78d44..5630251fb3 100644
--- a/src/CG-SDK/pair_lj_sdk.h
+++ b/src/CG-SDK/pair_lj_sdk.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CG-SDK/pair_lj_sdk_coul_long.cpp b/src/CG-SDK/pair_lj_sdk_coul_long.cpp
index e1d79789b8..46d5769433 100644
--- a/src/CG-SDK/pair_lj_sdk_coul_long.cpp
+++ b/src/CG-SDK/pair_lj_sdk_coul_long.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CG-SDK/pair_lj_sdk_coul_long.h b/src/CG-SDK/pair_lj_sdk_coul_long.h
index 6a81a921b5..382a3671a6 100644
--- a/src/CG-SDK/pair_lj_sdk_coul_long.h
+++ b/src/CG-SDK/pair_lj_sdk_coul_long.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CG-SDK/pair_lj_sdk_coul_msm.cpp b/src/CG-SDK/pair_lj_sdk_coul_msm.cpp
index fb7a1fdddc..6d570b4287 100644
--- a/src/CG-SDK/pair_lj_sdk_coul_msm.cpp
+++ b/src/CG-SDK/pair_lj_sdk_coul_msm.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CG-SDK/pair_lj_sdk_coul_msm.h b/src/CG-SDK/pair_lj_sdk_coul_msm.h
index 1b43f39ec9..47d4752a87 100644
--- a/src/CG-SDK/pair_lj_sdk_coul_msm.h
+++ b/src/CG-SDK/pair_lj_sdk_coul_msm.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CLASS2/angle_class2.cpp b/src/CLASS2/angle_class2.cpp
index c37c5a8f65..c731a4d5c9 100644
--- a/src/CLASS2/angle_class2.cpp
+++ b/src/CLASS2/angle_class2.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CLASS2/angle_class2.h b/src/CLASS2/angle_class2.h
index 9503a35c70..f5fbd62b57 100644
--- a/src/CLASS2/angle_class2.h
+++ b/src/CLASS2/angle_class2.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CLASS2/bond_class2.cpp b/src/CLASS2/bond_class2.cpp
index 1a4c525ac6..d8b8645aff 100644
--- a/src/CLASS2/bond_class2.cpp
+++ b/src/CLASS2/bond_class2.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CLASS2/bond_class2.h b/src/CLASS2/bond_class2.h
index 1ca65a8628..894a60f684 100644
--- a/src/CLASS2/bond_class2.h
+++ b/src/CLASS2/bond_class2.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CLASS2/dihedral_class2.cpp b/src/CLASS2/dihedral_class2.cpp
index 7b5406a7e9..d49d50f0e6 100644
--- a/src/CLASS2/dihedral_class2.cpp
+++ b/src/CLASS2/dihedral_class2.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CLASS2/dihedral_class2.h b/src/CLASS2/dihedral_class2.h
index 5dafe8e043..ad42c5c3a1 100644
--- a/src/CLASS2/dihedral_class2.h
+++ b/src/CLASS2/dihedral_class2.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CLASS2/improper_class2.cpp b/src/CLASS2/improper_class2.cpp
index 72e146f76d..6e6541919a 100644
--- a/src/CLASS2/improper_class2.cpp
+++ b/src/CLASS2/improper_class2.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CLASS2/improper_class2.h b/src/CLASS2/improper_class2.h
index 8646b44735..6102ef945c 100644
--- a/src/CLASS2/improper_class2.h
+++ b/src/CLASS2/improper_class2.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CLASS2/pair_lj_class2.cpp b/src/CLASS2/pair_lj_class2.cpp
index d6348bafa7..c2f79c6333 100644
--- a/src/CLASS2/pair_lj_class2.cpp
+++ b/src/CLASS2/pair_lj_class2.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
    certain rights in this software.  This software is distributed under
diff --git a/src/CLASS2/pair_lj_class2.h b/src/CLASS2/pair_lj_class2.h
index a709be3f54..2aff62851c 100644
--- a/src/CLASS2/pair_lj_class2.h
+++ b/src/CLASS2/pair_lj_class2.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
    certain rights in this software.  This software is distributed under
diff --git a/src/CLASS2/pair_lj_class2_coul_cut.cpp b/src/CLASS2/pair_lj_class2_coul_cut.cpp
index 6b5ffe9e65..d05eb9acae 100644
--- a/src/CLASS2/pair_lj_class2_coul_cut.cpp
+++ b/src/CLASS2/pair_lj_class2_coul_cut.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CLASS2/pair_lj_class2_coul_cut.h b/src/CLASS2/pair_lj_class2_coul_cut.h
index c9da2222ea..ca5d6830f5 100644
--- a/src/CLASS2/pair_lj_class2_coul_cut.h
+++ b/src/CLASS2/pair_lj_class2_coul_cut.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CLASS2/pair_lj_class2_coul_long.cpp b/src/CLASS2/pair_lj_class2_coul_long.cpp
index 839586abcf..10b42588db 100644
--- a/src/CLASS2/pair_lj_class2_coul_long.cpp
+++ b/src/CLASS2/pair_lj_class2_coul_long.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CLASS2/pair_lj_class2_coul_long.h b/src/CLASS2/pair_lj_class2_coul_long.h
index 9d1aeb711d..5e524d4a4b 100644
--- a/src/CLASS2/pair_lj_class2_coul_long.h
+++ b/src/CLASS2/pair_lj_class2_coul_long.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/COLLOID/fix_wall_colloid.cpp b/src/COLLOID/fix_wall_colloid.cpp
index 6f6374e2ac..02b747a8cc 100644
--- a/src/COLLOID/fix_wall_colloid.cpp
+++ b/src/COLLOID/fix_wall_colloid.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/COLLOID/fix_wall_colloid.h b/src/COLLOID/fix_wall_colloid.h
index 7e6adf6308..58ed5fedd2 100644
--- a/src/COLLOID/fix_wall_colloid.h
+++ b/src/COLLOID/fix_wall_colloid.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/COLLOID/pair_brownian.cpp b/src/COLLOID/pair_brownian.cpp
index 12362dab6f..4d17fddc5d 100644
--- a/src/COLLOID/pair_brownian.cpp
+++ b/src/COLLOID/pair_brownian.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/COLLOID/pair_brownian.h b/src/COLLOID/pair_brownian.h
index 110e0aec77..a6a08db699 100644
--- a/src/COLLOID/pair_brownian.h
+++ b/src/COLLOID/pair_brownian.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/COLLOID/pair_brownian_poly.cpp b/src/COLLOID/pair_brownian_poly.cpp
index d24a65a821..61b96839bb 100644
--- a/src/COLLOID/pair_brownian_poly.cpp
+++ b/src/COLLOID/pair_brownian_poly.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/COLLOID/pair_brownian_poly.h b/src/COLLOID/pair_brownian_poly.h
index aef5a5c13d..aec379a61b 100644
--- a/src/COLLOID/pair_brownian_poly.h
+++ b/src/COLLOID/pair_brownian_poly.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/COLLOID/pair_colloid.cpp b/src/COLLOID/pair_colloid.cpp
index 891aae9233..55424fa398 100644
--- a/src/COLLOID/pair_colloid.cpp
+++ b/src/COLLOID/pair_colloid.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/COLLOID/pair_colloid.h b/src/COLLOID/pair_colloid.h
index 27057665e5..bf8c6cac0d 100644
--- a/src/COLLOID/pair_colloid.h
+++ b/src/COLLOID/pair_colloid.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/COLLOID/pair_lubricate.cpp b/src/COLLOID/pair_lubricate.cpp
index 1267d42f1f..b910c4e638 100644
--- a/src/COLLOID/pair_lubricate.cpp
+++ b/src/COLLOID/pair_lubricate.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/COLLOID/pair_lubricate.h b/src/COLLOID/pair_lubricate.h
index a783312e5e..8097eb76dd 100644
--- a/src/COLLOID/pair_lubricate.h
+++ b/src/COLLOID/pair_lubricate.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/COLLOID/pair_lubricateU.cpp b/src/COLLOID/pair_lubricateU.cpp
index aa83a53ce4..d5a759e83f 100644
--- a/src/COLLOID/pair_lubricateU.cpp
+++ b/src/COLLOID/pair_lubricateU.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/COLLOID/pair_lubricateU.h b/src/COLLOID/pair_lubricateU.h
index 24be18710e..8712a18321 100644
--- a/src/COLLOID/pair_lubricateU.h
+++ b/src/COLLOID/pair_lubricateU.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/COLLOID/pair_lubricateU_poly.cpp b/src/COLLOID/pair_lubricateU_poly.cpp
index 1fad75a68c..ee2234f819 100644
--- a/src/COLLOID/pair_lubricateU_poly.cpp
+++ b/src/COLLOID/pair_lubricateU_poly.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/COLLOID/pair_lubricateU_poly.h b/src/COLLOID/pair_lubricateU_poly.h
index ed5aab3aed..e47b2132e9 100644
--- a/src/COLLOID/pair_lubricateU_poly.h
+++ b/src/COLLOID/pair_lubricateU_poly.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/COLLOID/pair_lubricate_poly.cpp b/src/COLLOID/pair_lubricate_poly.cpp
index 38ec073f48..4e242378f1 100644
--- a/src/COLLOID/pair_lubricate_poly.cpp
+++ b/src/COLLOID/pair_lubricate_poly.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/COLLOID/pair_lubricate_poly.h b/src/COLLOID/pair_lubricate_poly.h
index 1df27834b7..018a0cf20d 100644
--- a/src/COLLOID/pair_lubricate_poly.h
+++ b/src/COLLOID/pair_lubricate_poly.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/COLLOID/pair_yukawa_colloid.cpp b/src/COLLOID/pair_yukawa_colloid.cpp
index 67b518fe70..ad63292e33 100644
--- a/src/COLLOID/pair_yukawa_colloid.cpp
+++ b/src/COLLOID/pair_yukawa_colloid.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/COLLOID/pair_yukawa_colloid.h b/src/COLLOID/pair_yukawa_colloid.h
index 55f86f9e13..e215af0c4c 100644
--- a/src/COLLOID/pair_yukawa_colloid.h
+++ b/src/COLLOID/pair_yukawa_colloid.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp
index a46e6318d0..3a613a6785 100644
--- a/src/COLVARS/fix_colvars.cpp
+++ b/src/COLVARS/fix_colvars.cpp
@@ -11,7 +11,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/COLVARS/fix_colvars.h b/src/COLVARS/fix_colvars.h
index 4d5f19e9a9..715ee64a7f 100644
--- a/src/COLVARS/fix_colvars.h
+++ b/src/COLVARS/fix_colvars.h
@@ -10,7 +10,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/COLVARS/group_ndx.cpp b/src/COLVARS/group_ndx.cpp
index a45c0c1bf0..d39890367d 100644
--- a/src/COLVARS/group_ndx.cpp
+++ b/src/COLVARS/group_ndx.cpp
@@ -4,7 +4,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/COLVARS/group_ndx.h b/src/COLVARS/group_ndx.h
index 524d2d6c03..685ad82d91 100644
--- a/src/COLVARS/group_ndx.h
+++ b/src/COLVARS/group_ndx.h
@@ -3,7 +3,7 @@
 /* ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/COLVARS/ndx_group.cpp b/src/COLVARS/ndx_group.cpp
index 34b3bd7dae..4f8a682a2a 100644
--- a/src/COLVARS/ndx_group.cpp
+++ b/src/COLVARS/ndx_group.cpp
@@ -4,7 +4,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/COLVARS/ndx_group.h b/src/COLVARS/ndx_group.h
index 484c53f109..0b35fb62a0 100644
--- a/src/COLVARS/ndx_group.h
+++ b/src/COLVARS/ndx_group.h
@@ -3,7 +3,7 @@
 /* ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/COMPRESS/dump_atom_gz.cpp b/src/COMPRESS/dump_atom_gz.cpp
index 3e15d6240d..d4fb01a3e6 100644
--- a/src/COMPRESS/dump_atom_gz.cpp
+++ b/src/COMPRESS/dump_atom_gz.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/COMPRESS/dump_atom_gz.h b/src/COMPRESS/dump_atom_gz.h
index fcf27464be..637074d560 100644
--- a/src/COMPRESS/dump_atom_gz.h
+++ b/src/COMPRESS/dump_atom_gz.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/COMPRESS/dump_atom_zstd.cpp b/src/COMPRESS/dump_atom_zstd.cpp
index 453efb6972..a1a098eb19 100644
--- a/src/COMPRESS/dump_atom_zstd.cpp
+++ b/src/COMPRESS/dump_atom_zstd.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/COMPRESS/dump_atom_zstd.h b/src/COMPRESS/dump_atom_zstd.h
index 35143a983f..82e9d2e026 100644
--- a/src/COMPRESS/dump_atom_zstd.h
+++ b/src/COMPRESS/dump_atom_zstd.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/COMPRESS/dump_cfg_gz.cpp b/src/COMPRESS/dump_cfg_gz.cpp
index 43b24d7bdb..259056c013 100644
--- a/src/COMPRESS/dump_cfg_gz.cpp
+++ b/src/COMPRESS/dump_cfg_gz.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/COMPRESS/dump_cfg_gz.h b/src/COMPRESS/dump_cfg_gz.h
index b1376861c6..4b46cea2c9 100644
--- a/src/COMPRESS/dump_cfg_gz.h
+++ b/src/COMPRESS/dump_cfg_gz.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/COMPRESS/dump_cfg_zstd.cpp b/src/COMPRESS/dump_cfg_zstd.cpp
index 865a8ccf87..e3f9a7c1f9 100644
--- a/src/COMPRESS/dump_cfg_zstd.cpp
+++ b/src/COMPRESS/dump_cfg_zstd.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/COMPRESS/dump_cfg_zstd.h b/src/COMPRESS/dump_cfg_zstd.h
index 3b056141a0..75bd2c93a3 100644
--- a/src/COMPRESS/dump_cfg_zstd.h
+++ b/src/COMPRESS/dump_cfg_zstd.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/COMPRESS/dump_custom_gz.cpp b/src/COMPRESS/dump_custom_gz.cpp
index 42b15c4146..3ff0124b24 100644
--- a/src/COMPRESS/dump_custom_gz.cpp
+++ b/src/COMPRESS/dump_custom_gz.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/COMPRESS/dump_custom_gz.h b/src/COMPRESS/dump_custom_gz.h
index 51ac402050..10f3b06522 100644
--- a/src/COMPRESS/dump_custom_gz.h
+++ b/src/COMPRESS/dump_custom_gz.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/COMPRESS/dump_custom_zstd.cpp b/src/COMPRESS/dump_custom_zstd.cpp
index e3effe1744..10d6d3e440 100644
--- a/src/COMPRESS/dump_custom_zstd.cpp
+++ b/src/COMPRESS/dump_custom_zstd.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/COMPRESS/dump_custom_zstd.h b/src/COMPRESS/dump_custom_zstd.h
index 56f8022704..52e9804bce 100644
--- a/src/COMPRESS/dump_custom_zstd.h
+++ b/src/COMPRESS/dump_custom_zstd.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/COMPRESS/dump_local_gz.cpp b/src/COMPRESS/dump_local_gz.cpp
index 9c04f0cd61..b39f6bc7ac 100644
--- a/src/COMPRESS/dump_local_gz.cpp
+++ b/src/COMPRESS/dump_local_gz.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/COMPRESS/dump_local_gz.h b/src/COMPRESS/dump_local_gz.h
index ebfb57cd58..8848620d57 100644
--- a/src/COMPRESS/dump_local_gz.h
+++ b/src/COMPRESS/dump_local_gz.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/COMPRESS/dump_local_zstd.cpp b/src/COMPRESS/dump_local_zstd.cpp
index 4e65702b0e..cb805750e1 100644
--- a/src/COMPRESS/dump_local_zstd.cpp
+++ b/src/COMPRESS/dump_local_zstd.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/COMPRESS/dump_local_zstd.h b/src/COMPRESS/dump_local_zstd.h
index 0dfcf87660..f5be60ef6f 100644
--- a/src/COMPRESS/dump_local_zstd.h
+++ b/src/COMPRESS/dump_local_zstd.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/COMPRESS/dump_xyz_gz.cpp b/src/COMPRESS/dump_xyz_gz.cpp
index 4b544c0d67..f4d4361de4 100644
--- a/src/COMPRESS/dump_xyz_gz.cpp
+++ b/src/COMPRESS/dump_xyz_gz.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/COMPRESS/dump_xyz_gz.h b/src/COMPRESS/dump_xyz_gz.h
index cd4e22c0ef..ab1dc0d1e9 100644
--- a/src/COMPRESS/dump_xyz_gz.h
+++ b/src/COMPRESS/dump_xyz_gz.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/COMPRESS/dump_xyz_zstd.cpp b/src/COMPRESS/dump_xyz_zstd.cpp
index ed87bb3f2c..976979675a 100644
--- a/src/COMPRESS/dump_xyz_zstd.cpp
+++ b/src/COMPRESS/dump_xyz_zstd.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/COMPRESS/dump_xyz_zstd.h b/src/COMPRESS/dump_xyz_zstd.h
index 97380f6c95..705e058ed5 100644
--- a/src/COMPRESS/dump_xyz_zstd.h
+++ b/src/COMPRESS/dump_xyz_zstd.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/COMPRESS/gz_file_writer.cpp b/src/COMPRESS/gz_file_writer.cpp
index d53576b9c2..ad853a0db1 100644
--- a/src/COMPRESS/gz_file_writer.cpp
+++ b/src/COMPRESS/gz_file_writer.cpp
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/COMPRESS/gz_file_writer.h b/src/COMPRESS/gz_file_writer.h
index 2356675921..b43b3a9487 100644
--- a/src/COMPRESS/gz_file_writer.h
+++ b/src/COMPRESS/gz_file_writer.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/COMPRESS/zstd_file_writer.cpp b/src/COMPRESS/zstd_file_writer.cpp
index f2f64fcc1c..e17310796c 100644
--- a/src/COMPRESS/zstd_file_writer.cpp
+++ b/src/COMPRESS/zstd_file_writer.cpp
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/COMPRESS/zstd_file_writer.h b/src/COMPRESS/zstd_file_writer.h
index 77b3838f83..90437a2574 100644
--- a/src/COMPRESS/zstd_file_writer.h
+++ b/src/COMPRESS/zstd_file_writer.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CORESHELL/compute_temp_cs.cpp b/src/CORESHELL/compute_temp_cs.cpp
index 6a4a5be53f..9673d852cd 100644
--- a/src/CORESHELL/compute_temp_cs.cpp
+++ b/src/CORESHELL/compute_temp_cs.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CORESHELL/compute_temp_cs.h b/src/CORESHELL/compute_temp_cs.h
index 96ad6ca91a..5cec46b800 100644
--- a/src/CORESHELL/compute_temp_cs.h
+++ b/src/CORESHELL/compute_temp_cs.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CORESHELL/pair_born_coul_dsf_cs.cpp b/src/CORESHELL/pair_born_coul_dsf_cs.cpp
index bb9b9693e4..9e0ac11c78 100644
--- a/src/CORESHELL/pair_born_coul_dsf_cs.cpp
+++ b/src/CORESHELL/pair_born_coul_dsf_cs.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CORESHELL/pair_born_coul_dsf_cs.h b/src/CORESHELL/pair_born_coul_dsf_cs.h
index afb4becfbb..665eaa252f 100644
--- a/src/CORESHELL/pair_born_coul_dsf_cs.h
+++ b/src/CORESHELL/pair_born_coul_dsf_cs.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CORESHELL/pair_born_coul_long_cs.cpp b/src/CORESHELL/pair_born_coul_long_cs.cpp
index 2a89241e5f..3a3dc39d69 100644
--- a/src/CORESHELL/pair_born_coul_long_cs.cpp
+++ b/src/CORESHELL/pair_born_coul_long_cs.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CORESHELL/pair_born_coul_long_cs.h b/src/CORESHELL/pair_born_coul_long_cs.h
index a5b44d1729..3036306fbe 100644
--- a/src/CORESHELL/pair_born_coul_long_cs.h
+++ b/src/CORESHELL/pair_born_coul_long_cs.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CORESHELL/pair_born_coul_wolf_cs.cpp b/src/CORESHELL/pair_born_coul_wolf_cs.cpp
index 00d557a14e..4765e1575c 100644
--- a/src/CORESHELL/pair_born_coul_wolf_cs.cpp
+++ b/src/CORESHELL/pair_born_coul_wolf_cs.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CORESHELL/pair_born_coul_wolf_cs.h b/src/CORESHELL/pair_born_coul_wolf_cs.h
index 8f052ef8a7..0cda153a36 100644
--- a/src/CORESHELL/pair_born_coul_wolf_cs.h
+++ b/src/CORESHELL/pair_born_coul_wolf_cs.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CORESHELL/pair_buck_coul_long_cs.cpp b/src/CORESHELL/pair_buck_coul_long_cs.cpp
index 44a2f37ae8..6b15e8dfe5 100644
--- a/src/CORESHELL/pair_buck_coul_long_cs.cpp
+++ b/src/CORESHELL/pair_buck_coul_long_cs.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CORESHELL/pair_buck_coul_long_cs.h b/src/CORESHELL/pair_buck_coul_long_cs.h
index 0366b748a3..8f1a6ed243 100644
--- a/src/CORESHELL/pair_buck_coul_long_cs.h
+++ b/src/CORESHELL/pair_buck_coul_long_cs.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CORESHELL/pair_coul_long_cs.cpp b/src/CORESHELL/pair_coul_long_cs.cpp
index 9e2b87b659..5148ffda2d 100644
--- a/src/CORESHELL/pair_coul_long_cs.cpp
+++ b/src/CORESHELL/pair_coul_long_cs.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CORESHELL/pair_coul_long_cs.h b/src/CORESHELL/pair_coul_long_cs.h
index 6850152d2b..38f438ef0c 100644
--- a/src/CORESHELL/pair_coul_long_cs.h
+++ b/src/CORESHELL/pair_coul_long_cs.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CORESHELL/pair_coul_wolf_cs.cpp b/src/CORESHELL/pair_coul_wolf_cs.cpp
index 19798dd034..5e15493aad 100644
--- a/src/CORESHELL/pair_coul_wolf_cs.cpp
+++ b/src/CORESHELL/pair_coul_wolf_cs.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CORESHELL/pair_coul_wolf_cs.h b/src/CORESHELL/pair_coul_wolf_cs.h
index 47f3e1a716..8c44986865 100644
--- a/src/CORESHELL/pair_coul_wolf_cs.h
+++ b/src/CORESHELL/pair_coul_wolf_cs.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CORESHELL/pair_lj_class2_coul_long_cs.cpp b/src/CORESHELL/pair_lj_class2_coul_long_cs.cpp
index 266b91d5e3..1cbddf0614 100644
--- a/src/CORESHELL/pair_lj_class2_coul_long_cs.cpp
+++ b/src/CORESHELL/pair_lj_class2_coul_long_cs.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CORESHELL/pair_lj_class2_coul_long_cs.h b/src/CORESHELL/pair_lj_class2_coul_long_cs.h
index 39548f51a9..a9339959ea 100644
--- a/src/CORESHELL/pair_lj_class2_coul_long_cs.h
+++ b/src/CORESHELL/pair_lj_class2_coul_long_cs.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CORESHELL/pair_lj_cut_coul_long_cs.cpp b/src/CORESHELL/pair_lj_cut_coul_long_cs.cpp
index 52a37f7fa0..253ae440b0 100644
--- a/src/CORESHELL/pair_lj_cut_coul_long_cs.cpp
+++ b/src/CORESHELL/pair_lj_cut_coul_long_cs.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/CORESHELL/pair_lj_cut_coul_long_cs.h b/src/CORESHELL/pair_lj_cut_coul_long_cs.h
index aa47b7710b..177dab348a 100644
--- a/src/CORESHELL/pair_lj_cut_coul_long_cs.h
+++ b/src/CORESHELL/pair_lj_cut_coul_long_cs.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DIELECTRIC/atom_vec_dielectric.cpp b/src/DIELECTRIC/atom_vec_dielectric.cpp
index 8fb4744fa6..7dad3068d1 100644
--- a/src/DIELECTRIC/atom_vec_dielectric.cpp
+++ b/src/DIELECTRIC/atom_vec_dielectric.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DIELECTRIC/atom_vec_dielectric.h b/src/DIELECTRIC/atom_vec_dielectric.h
index 77b6001896..b8bcf62fa3 100644
--- a/src/DIELECTRIC/atom_vec_dielectric.h
+++ b/src/DIELECTRIC/atom_vec_dielectric.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DIELECTRIC/compute_efield_atom.cpp b/src/DIELECTRIC/compute_efield_atom.cpp
index 24c29321ed..a6f2ff6d2c 100644
--- a/src/DIELECTRIC/compute_efield_atom.cpp
+++ b/src/DIELECTRIC/compute_efield_atom.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DIELECTRIC/compute_efield_atom.h b/src/DIELECTRIC/compute_efield_atom.h
index c38cd5860e..1c4e4ad35c 100644
--- a/src/DIELECTRIC/compute_efield_atom.h
+++ b/src/DIELECTRIC/compute_efield_atom.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DIELECTRIC/fix_polarize_bem_gmres.cpp b/src/DIELECTRIC/fix_polarize_bem_gmres.cpp
index 7d29cc889c..f86d5be6e3 100644
--- a/src/DIELECTRIC/fix_polarize_bem_gmres.cpp
+++ b/src/DIELECTRIC/fix_polarize_bem_gmres.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DIELECTRIC/fix_polarize_bem_gmres.h b/src/DIELECTRIC/fix_polarize_bem_gmres.h
index e590b1b35e..a2fcfdf34f 100644
--- a/src/DIELECTRIC/fix_polarize_bem_gmres.h
+++ b/src/DIELECTRIC/fix_polarize_bem_gmres.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DIELECTRIC/fix_polarize_bem_icc.cpp b/src/DIELECTRIC/fix_polarize_bem_icc.cpp
index 3d451256ff..462d21429e 100644
--- a/src/DIELECTRIC/fix_polarize_bem_icc.cpp
+++ b/src/DIELECTRIC/fix_polarize_bem_icc.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DIELECTRIC/fix_polarize_bem_icc.h b/src/DIELECTRIC/fix_polarize_bem_icc.h
index 4ca182259f..2d13f2dfb1 100644
--- a/src/DIELECTRIC/fix_polarize_bem_icc.h
+++ b/src/DIELECTRIC/fix_polarize_bem_icc.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DIELECTRIC/fix_polarize_functional.cpp b/src/DIELECTRIC/fix_polarize_functional.cpp
index 482bc001a9..fa9629e54a 100644
--- a/src/DIELECTRIC/fix_polarize_functional.cpp
+++ b/src/DIELECTRIC/fix_polarize_functional.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DIELECTRIC/fix_polarize_functional.h b/src/DIELECTRIC/fix_polarize_functional.h
index c4cf8366e8..77acde439d 100644
--- a/src/DIELECTRIC/fix_polarize_functional.h
+++ b/src/DIELECTRIC/fix_polarize_functional.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DIELECTRIC/msm_dielectric.cpp b/src/DIELECTRIC/msm_dielectric.cpp
index 3217c8dbad..737099e3a0 100644
--- a/src/DIELECTRIC/msm_dielectric.cpp
+++ b/src/DIELECTRIC/msm_dielectric.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DIELECTRIC/msm_dielectric.h b/src/DIELECTRIC/msm_dielectric.h
index f5a18ec1d0..b67d64efc5 100644
--- a/src/DIELECTRIC/msm_dielectric.h
+++ b/src/DIELECTRIC/msm_dielectric.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DIELECTRIC/pair_coul_cut_dielectric.cpp b/src/DIELECTRIC/pair_coul_cut_dielectric.cpp
index 912f0fd2e5..cc9ac0e986 100644
--- a/src/DIELECTRIC/pair_coul_cut_dielectric.cpp
+++ b/src/DIELECTRIC/pair_coul_cut_dielectric.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DIELECTRIC/pair_coul_cut_dielectric.h b/src/DIELECTRIC/pair_coul_cut_dielectric.h
index 50268936b7..14959a502b 100644
--- a/src/DIELECTRIC/pair_coul_cut_dielectric.h
+++ b/src/DIELECTRIC/pair_coul_cut_dielectric.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DIELECTRIC/pair_coul_long_dielectric.cpp b/src/DIELECTRIC/pair_coul_long_dielectric.cpp
index 32b6e34360..953f243a7b 100644
--- a/src/DIELECTRIC/pair_coul_long_dielectric.cpp
+++ b/src/DIELECTRIC/pair_coul_long_dielectric.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DIELECTRIC/pair_coul_long_dielectric.h b/src/DIELECTRIC/pair_coul_long_dielectric.h
index 41dbeb2964..fb858fd424 100644
--- a/src/DIELECTRIC/pair_coul_long_dielectric.h
+++ b/src/DIELECTRIC/pair_coul_long_dielectric.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.cpp b/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.cpp
index ac4e470ff7..bcd22acb48 100644
--- a/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.cpp
+++ b/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.h b/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.h
index 5d88bf59ce..402d854c58 100644
--- a/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.h
+++ b/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.cpp b/src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.cpp
index 46b032a369..17a534f814 100644
--- a/src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.cpp
+++ b/src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.h b/src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.h
index c70d86368d..6fcbed7452 100644
--- a/src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.h
+++ b/src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp b/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp
index 2bd02b500e..7a4d071d89 100644
--- a/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp
+++ b/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.h b/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.h
index 139b3bc763..b7ca2cb07d 100644
--- a/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.h
+++ b/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.cpp b/src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.cpp
index d5cedd7713..ffcfc8c76b 100644
--- a/src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.cpp
+++ b/src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.h b/src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.h
index a7cebc94c1..64a6c38639 100644
--- a/src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.h
+++ b/src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DIELECTRIC/pair_lj_long_coul_long_dielectric.cpp b/src/DIELECTRIC/pair_lj_long_coul_long_dielectric.cpp
index 189bc78f20..069567822a 100644
--- a/src/DIELECTRIC/pair_lj_long_coul_long_dielectric.cpp
+++ b/src/DIELECTRIC/pair_lj_long_coul_long_dielectric.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DIELECTRIC/pair_lj_long_coul_long_dielectric.h b/src/DIELECTRIC/pair_lj_long_coul_long_dielectric.h
index 50521cee60..3c1fbee3b8 100644
--- a/src/DIELECTRIC/pair_lj_long_coul_long_dielectric.h
+++ b/src/DIELECTRIC/pair_lj_long_coul_long_dielectric.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DIELECTRIC/pppm_dielectric.cpp b/src/DIELECTRIC/pppm_dielectric.cpp
index 7aefc346c0..105378ed52 100644
--- a/src/DIELECTRIC/pppm_dielectric.cpp
+++ b/src/DIELECTRIC/pppm_dielectric.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DIELECTRIC/pppm_dielectric.h b/src/DIELECTRIC/pppm_dielectric.h
index 96ebdb1524..69d7fd66a0 100644
--- a/src/DIELECTRIC/pppm_dielectric.h
+++ b/src/DIELECTRIC/pppm_dielectric.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DIELECTRIC/pppm_disp_dielectric.cpp b/src/DIELECTRIC/pppm_disp_dielectric.cpp
index 9333c1f4a4..071d2e4c48 100644
--- a/src/DIELECTRIC/pppm_disp_dielectric.cpp
+++ b/src/DIELECTRIC/pppm_disp_dielectric.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DIELECTRIC/pppm_disp_dielectric.h b/src/DIELECTRIC/pppm_disp_dielectric.h
index ce20e292aa..043834ca7b 100644
--- a/src/DIELECTRIC/pppm_disp_dielectric.h
+++ b/src/DIELECTRIC/pppm_disp_dielectric.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DIFFRACTION/compute_saed.cpp b/src/DIFFRACTION/compute_saed.cpp
index e21570d76d..add142b212 100644
--- a/src/DIFFRACTION/compute_saed.cpp
+++ b/src/DIFFRACTION/compute_saed.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DIFFRACTION/compute_saed.h b/src/DIFFRACTION/compute_saed.h
index 379cb0d1e7..72cc678311 100644
--- a/src/DIFFRACTION/compute_saed.h
+++ b/src/DIFFRACTION/compute_saed.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DIFFRACTION/compute_saed_consts.h b/src/DIFFRACTION/compute_saed_consts.h
index d7045718b5..c590e44ad6 100644
--- a/src/DIFFRACTION/compute_saed_consts.h
+++ b/src/DIFFRACTION/compute_saed_consts.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DIFFRACTION/compute_xrd.cpp b/src/DIFFRACTION/compute_xrd.cpp
index aef4d932a9..94592b0fdb 100644
--- a/src/DIFFRACTION/compute_xrd.cpp
+++ b/src/DIFFRACTION/compute_xrd.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DIFFRACTION/compute_xrd.h b/src/DIFFRACTION/compute_xrd.h
index 115ecfb6b4..e327a0ca11 100644
--- a/src/DIFFRACTION/compute_xrd.h
+++ b/src/DIFFRACTION/compute_xrd.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DIFFRACTION/compute_xrd_consts.h b/src/DIFFRACTION/compute_xrd_consts.h
index d033e5a662..39780b9a0a 100644
--- a/src/DIFFRACTION/compute_xrd_consts.h
+++ b/src/DIFFRACTION/compute_xrd_consts.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DIFFRACTION/fix_saed_vtk.cpp b/src/DIFFRACTION/fix_saed_vtk.cpp
index 45b2db9743..1a45d5d159 100644
--- a/src/DIFFRACTION/fix_saed_vtk.cpp
+++ b/src/DIFFRACTION/fix_saed_vtk.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DIFFRACTION/fix_saed_vtk.h b/src/DIFFRACTION/fix_saed_vtk.h
index d50ef01833..63f1bb4bf6 100644
--- a/src/DIFFRACTION/fix_saed_vtk.h
+++ b/src/DIFFRACTION/fix_saed_vtk.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DIPOLE/angle_dipole.cpp b/src/DIPOLE/angle_dipole.cpp
index b3d269fdb7..f6508022db 100644
--- a/src/DIPOLE/angle_dipole.cpp
+++ b/src/DIPOLE/angle_dipole.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DIPOLE/angle_dipole.h b/src/DIPOLE/angle_dipole.h
index 6965e1ca5b..2e55722673 100644
--- a/src/DIPOLE/angle_dipole.h
+++ b/src/DIPOLE/angle_dipole.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DIPOLE/atom_vec_dipole.cpp b/src/DIPOLE/atom_vec_dipole.cpp
index 2e9fd4226c..3f160787b2 100644
--- a/src/DIPOLE/atom_vec_dipole.cpp
+++ b/src/DIPOLE/atom_vec_dipole.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DIPOLE/atom_vec_dipole.h b/src/DIPOLE/atom_vec_dipole.h
index 786b884cfe..9970e6ccb0 100644
--- a/src/DIPOLE/atom_vec_dipole.h
+++ b/src/DIPOLE/atom_vec_dipole.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DIPOLE/pair_lj_cut_dipole_cut.cpp b/src/DIPOLE/pair_lj_cut_dipole_cut.cpp
index 6f0ed58520..a7e5674a88 100644
--- a/src/DIPOLE/pair_lj_cut_dipole_cut.cpp
+++ b/src/DIPOLE/pair_lj_cut_dipole_cut.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DIPOLE/pair_lj_cut_dipole_cut.h b/src/DIPOLE/pair_lj_cut_dipole_cut.h
index f42662aa60..e563077835 100644
--- a/src/DIPOLE/pair_lj_cut_dipole_cut.h
+++ b/src/DIPOLE/pair_lj_cut_dipole_cut.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DIPOLE/pair_lj_cut_dipole_long.cpp b/src/DIPOLE/pair_lj_cut_dipole_long.cpp
index 6d6ddb748a..a1976221d0 100644
--- a/src/DIPOLE/pair_lj_cut_dipole_long.cpp
+++ b/src/DIPOLE/pair_lj_cut_dipole_long.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/
-   Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org, Sandia National Laboratories
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DIPOLE/pair_lj_cut_dipole_long.h b/src/DIPOLE/pair_lj_cut_dipole_long.h
index 03f4c1561c..288d927da7 100644
--- a/src/DIPOLE/pair_lj_cut_dipole_long.h
+++ b/src/DIPOLE/pair_lj_cut_dipole_long.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   www.cs.sandia.gov/~sjplimp/lammps.html
-   Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DIPOLE/pair_lj_long_dipole_long.cpp b/src/DIPOLE/pair_lj_long_dipole_long.cpp
index 76dc487528..1ed4a8c8d7 100644
--- a/src/DIPOLE/pair_lj_long_dipole_long.cpp
+++ b/src/DIPOLE/pair_lj_long_dipole_long.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DIPOLE/pair_lj_long_dipole_long.h b/src/DIPOLE/pair_lj_long_dipole_long.h
index faf0c3898c..c60b832914 100644
--- a/src/DIPOLE/pair_lj_long_dipole_long.h
+++ b/src/DIPOLE/pair_lj_long_dipole_long.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DIPOLE/pair_lj_sf_dipole_sf.cpp b/src/DIPOLE/pair_lj_sf_dipole_sf.cpp
index f32f50461c..1cd84ed490 100644
--- a/src/DIPOLE/pair_lj_sf_dipole_sf.cpp
+++ b/src/DIPOLE/pair_lj_sf_dipole_sf.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DIPOLE/pair_lj_sf_dipole_sf.h b/src/DIPOLE/pair_lj_sf_dipole_sf.h
index 783ec00ad8..892c227a7a 100644
--- a/src/DIPOLE/pair_lj_sf_dipole_sf.h
+++ b/src/DIPOLE/pair_lj_sf_dipole_sf.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-BASIC/pair_dpd.cpp b/src/DPD-BASIC/pair_dpd.cpp
index b16be8d212..ef7b87d8c9 100644
--- a/src/DPD-BASIC/pair_dpd.cpp
+++ b/src/DPD-BASIC/pair_dpd.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-BASIC/pair_dpd.h b/src/DPD-BASIC/pair_dpd.h
index 4da94ae8d1..7d99726c7b 100644
--- a/src/DPD-BASIC/pair_dpd.h
+++ b/src/DPD-BASIC/pair_dpd.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-BASIC/pair_dpd_ext.cpp b/src/DPD-BASIC/pair_dpd_ext.cpp
index 19cce06d5e..de66ab2a9a 100644
--- a/src/DPD-BASIC/pair_dpd_ext.cpp
+++ b/src/DPD-BASIC/pair_dpd_ext.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-BASIC/pair_dpd_ext.h b/src/DPD-BASIC/pair_dpd_ext.h
index 40377ac310..6f60a6ce97 100644
--- a/src/DPD-BASIC/pair_dpd_ext.h
+++ b/src/DPD-BASIC/pair_dpd_ext.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-BASIC/pair_dpd_ext_tstat.cpp b/src/DPD-BASIC/pair_dpd_ext_tstat.cpp
index df012065d6..c205a08c4a 100644
--- a/src/DPD-BASIC/pair_dpd_ext_tstat.cpp
+++ b/src/DPD-BASIC/pair_dpd_ext_tstat.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-BASIC/pair_dpd_ext_tstat.h b/src/DPD-BASIC/pair_dpd_ext_tstat.h
index 94ef466f0d..d1bb8c53de 100644
--- a/src/DPD-BASIC/pair_dpd_ext_tstat.h
+++ b/src/DPD-BASIC/pair_dpd_ext_tstat.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-BASIC/pair_dpd_tstat.cpp b/src/DPD-BASIC/pair_dpd_tstat.cpp
index 502241db73..fdc43de8de 100644
--- a/src/DPD-BASIC/pair_dpd_tstat.cpp
+++ b/src/DPD-BASIC/pair_dpd_tstat.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-BASIC/pair_dpd_tstat.h b/src/DPD-BASIC/pair_dpd_tstat.h
index b7d985253d..ab3824b55d 100644
--- a/src/DPD-BASIC/pair_dpd_tstat.h
+++ b/src/DPD-BASIC/pair_dpd_tstat.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-MESO/atom_vec_edpd.cpp b/src/DPD-MESO/atom_vec_edpd.cpp
index d8592d26f5..fca42e00e4 100644
--- a/src/DPD-MESO/atom_vec_edpd.cpp
+++ b/src/DPD-MESO/atom_vec_edpd.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-MESO/atom_vec_edpd.h b/src/DPD-MESO/atom_vec_edpd.h
index fb47fba628..a9dca7ed26 100644
--- a/src/DPD-MESO/atom_vec_edpd.h
+++ b/src/DPD-MESO/atom_vec_edpd.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-MESO/atom_vec_mdpd.cpp b/src/DPD-MESO/atom_vec_mdpd.cpp
index 4b9b58b0d6..5690b99fb6 100644
--- a/src/DPD-MESO/atom_vec_mdpd.cpp
+++ b/src/DPD-MESO/atom_vec_mdpd.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-MESO/atom_vec_mdpd.h b/src/DPD-MESO/atom_vec_mdpd.h
index 1d7bc3db71..9516bcfa9c 100644
--- a/src/DPD-MESO/atom_vec_mdpd.h
+++ b/src/DPD-MESO/atom_vec_mdpd.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-MESO/atom_vec_tdpd.cpp b/src/DPD-MESO/atom_vec_tdpd.cpp
index bbd6bc89bc..b401064b6a 100644
--- a/src/DPD-MESO/atom_vec_tdpd.cpp
+++ b/src/DPD-MESO/atom_vec_tdpd.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-MESO/atom_vec_tdpd.h b/src/DPD-MESO/atom_vec_tdpd.h
index 1daea09628..c5fc2991a4 100644
--- a/src/DPD-MESO/atom_vec_tdpd.h
+++ b/src/DPD-MESO/atom_vec_tdpd.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-MESO/compute_edpd_temp_atom.cpp b/src/DPD-MESO/compute_edpd_temp_atom.cpp
index 951473a62b..c24b726248 100644
--- a/src/DPD-MESO/compute_edpd_temp_atom.cpp
+++ b/src/DPD-MESO/compute_edpd_temp_atom.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-MESO/compute_edpd_temp_atom.h b/src/DPD-MESO/compute_edpd_temp_atom.h
index a361698be9..02c11d2e78 100644
--- a/src/DPD-MESO/compute_edpd_temp_atom.h
+++ b/src/DPD-MESO/compute_edpd_temp_atom.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-MESO/compute_tdpd_cc_atom.cpp b/src/DPD-MESO/compute_tdpd_cc_atom.cpp
index ccf83c9aad..4827308ef1 100644
--- a/src/DPD-MESO/compute_tdpd_cc_atom.cpp
+++ b/src/DPD-MESO/compute_tdpd_cc_atom.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-MESO/compute_tdpd_cc_atom.h b/src/DPD-MESO/compute_tdpd_cc_atom.h
index 403e32c6d5..7a11d3cd6c 100644
--- a/src/DPD-MESO/compute_tdpd_cc_atom.h
+++ b/src/DPD-MESO/compute_tdpd_cc_atom.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-MESO/fix_edpd_source.cpp b/src/DPD-MESO/fix_edpd_source.cpp
index 83ff896ff9..cd54521ce2 100644
--- a/src/DPD-MESO/fix_edpd_source.cpp
+++ b/src/DPD-MESO/fix_edpd_source.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-MESO/fix_edpd_source.h b/src/DPD-MESO/fix_edpd_source.h
index 73c0e13c56..6fd3566319 100644
--- a/src/DPD-MESO/fix_edpd_source.h
+++ b/src/DPD-MESO/fix_edpd_source.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-MESO/fix_mvv_dpd.cpp b/src/DPD-MESO/fix_mvv_dpd.cpp
index d96031c9f9..c475fa6651 100644
--- a/src/DPD-MESO/fix_mvv_dpd.cpp
+++ b/src/DPD-MESO/fix_mvv_dpd.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-MESO/fix_mvv_dpd.h b/src/DPD-MESO/fix_mvv_dpd.h
index e6cf370de6..d398adbf54 100644
--- a/src/DPD-MESO/fix_mvv_dpd.h
+++ b/src/DPD-MESO/fix_mvv_dpd.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-MESO/fix_mvv_edpd.cpp b/src/DPD-MESO/fix_mvv_edpd.cpp
index 9b31bc4c5d..ac8ee858e3 100644
--- a/src/DPD-MESO/fix_mvv_edpd.cpp
+++ b/src/DPD-MESO/fix_mvv_edpd.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-MESO/fix_mvv_edpd.h b/src/DPD-MESO/fix_mvv_edpd.h
index 00b52e02b8..e2a2dbe25b 100644
--- a/src/DPD-MESO/fix_mvv_edpd.h
+++ b/src/DPD-MESO/fix_mvv_edpd.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-MESO/fix_mvv_tdpd.cpp b/src/DPD-MESO/fix_mvv_tdpd.cpp
index 1a0dc5d520..d579dc778a 100644
--- a/src/DPD-MESO/fix_mvv_tdpd.cpp
+++ b/src/DPD-MESO/fix_mvv_tdpd.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-MESO/fix_mvv_tdpd.h b/src/DPD-MESO/fix_mvv_tdpd.h
index 4cdd66b01e..225055bf32 100644
--- a/src/DPD-MESO/fix_mvv_tdpd.h
+++ b/src/DPD-MESO/fix_mvv_tdpd.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-MESO/fix_tdpd_source.cpp b/src/DPD-MESO/fix_tdpd_source.cpp
index 80848d553d..053d96568b 100644
--- a/src/DPD-MESO/fix_tdpd_source.cpp
+++ b/src/DPD-MESO/fix_tdpd_source.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-MESO/fix_tdpd_source.h b/src/DPD-MESO/fix_tdpd_source.h
index f20bed4f74..d19c5bb2fc 100644
--- a/src/DPD-MESO/fix_tdpd_source.h
+++ b/src/DPD-MESO/fix_tdpd_source.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-MESO/pair_edpd.cpp b/src/DPD-MESO/pair_edpd.cpp
index b05f588b7c..b70aa385ad 100644
--- a/src/DPD-MESO/pair_edpd.cpp
+++ b/src/DPD-MESO/pair_edpd.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-MESO/pair_edpd.h b/src/DPD-MESO/pair_edpd.h
index 055fdfdadc..d9cc10c48a 100644
--- a/src/DPD-MESO/pair_edpd.h
+++ b/src/DPD-MESO/pair_edpd.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-MESO/pair_mdpd.cpp b/src/DPD-MESO/pair_mdpd.cpp
index ec0a57be15..774749c7f6 100644
--- a/src/DPD-MESO/pair_mdpd.cpp
+++ b/src/DPD-MESO/pair_mdpd.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-MESO/pair_mdpd.h b/src/DPD-MESO/pair_mdpd.h
index b95e257043..9ad63d7c77 100644
--- a/src/DPD-MESO/pair_mdpd.h
+++ b/src/DPD-MESO/pair_mdpd.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-MESO/pair_mdpd_rhosum.cpp b/src/DPD-MESO/pair_mdpd_rhosum.cpp
index 773248a212..6dbeaf2125 100644
--- a/src/DPD-MESO/pair_mdpd_rhosum.cpp
+++ b/src/DPD-MESO/pair_mdpd_rhosum.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-MESO/pair_mdpd_rhosum.h b/src/DPD-MESO/pair_mdpd_rhosum.h
index e7bc7dec23..6dced585a4 100644
--- a/src/DPD-MESO/pair_mdpd_rhosum.h
+++ b/src/DPD-MESO/pair_mdpd_rhosum.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-MESO/pair_tdpd.cpp b/src/DPD-MESO/pair_tdpd.cpp
index 39d9a151d9..171e21aa35 100644
--- a/src/DPD-MESO/pair_tdpd.cpp
+++ b/src/DPD-MESO/pair_tdpd.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-MESO/pair_tdpd.h b/src/DPD-MESO/pair_tdpd.h
index 34bed64abc..a1c35c52f5 100644
--- a/src/DPD-MESO/pair_tdpd.h
+++ b/src/DPD-MESO/pair_tdpd.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-REACT/atom_vec_dpd.cpp b/src/DPD-REACT/atom_vec_dpd.cpp
index 7fae4c8ff8..a6fc81d1ee 100644
--- a/src/DPD-REACT/atom_vec_dpd.cpp
+++ b/src/DPD-REACT/atom_vec_dpd.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-REACT/atom_vec_dpd.h b/src/DPD-REACT/atom_vec_dpd.h
index 8710d133ad..32bf9a25a8 100644
--- a/src/DPD-REACT/atom_vec_dpd.h
+++ b/src/DPD-REACT/atom_vec_dpd.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-REACT/compute_dpd.cpp b/src/DPD-REACT/compute_dpd.cpp
index f6848b9834..1f6e6bb0ec 100644
--- a/src/DPD-REACT/compute_dpd.cpp
+++ b/src/DPD-REACT/compute_dpd.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-REACT/compute_dpd.h b/src/DPD-REACT/compute_dpd.h
index 269c9919a0..1e5ac77535 100644
--- a/src/DPD-REACT/compute_dpd.h
+++ b/src/DPD-REACT/compute_dpd.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-REACT/compute_dpd_atom.cpp b/src/DPD-REACT/compute_dpd_atom.cpp
index f881612447..1c1381d27d 100644
--- a/src/DPD-REACT/compute_dpd_atom.cpp
+++ b/src/DPD-REACT/compute_dpd_atom.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-REACT/compute_dpd_atom.h b/src/DPD-REACT/compute_dpd_atom.h
index 817e8145c3..5c3a8f8574 100644
--- a/src/DPD-REACT/compute_dpd_atom.h
+++ b/src/DPD-REACT/compute_dpd_atom.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-REACT/fix_dpd_energy.cpp b/src/DPD-REACT/fix_dpd_energy.cpp
index 79ff1cc231..2ce570b9e5 100644
--- a/src/DPD-REACT/fix_dpd_energy.cpp
+++ b/src/DPD-REACT/fix_dpd_energy.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-REACT/fix_dpd_energy.h b/src/DPD-REACT/fix_dpd_energy.h
index 39236e1d36..ec4be01061 100644
--- a/src/DPD-REACT/fix_dpd_energy.h
+++ b/src/DPD-REACT/fix_dpd_energy.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-REACT/fix_eos_cv.cpp b/src/DPD-REACT/fix_eos_cv.cpp
index 396a8b3e32..d0eb7e8db0 100644
--- a/src/DPD-REACT/fix_eos_cv.cpp
+++ b/src/DPD-REACT/fix_eos_cv.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-REACT/fix_eos_cv.h b/src/DPD-REACT/fix_eos_cv.h
index 9795cc763e..03ace67266 100644
--- a/src/DPD-REACT/fix_eos_cv.h
+++ b/src/DPD-REACT/fix_eos_cv.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-REACT/fix_eos_table.cpp b/src/DPD-REACT/fix_eos_table.cpp
index 17158e5a51..5e8ecf5536 100644
--- a/src/DPD-REACT/fix_eos_table.cpp
+++ b/src/DPD-REACT/fix_eos_table.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-REACT/fix_eos_table.h b/src/DPD-REACT/fix_eos_table.h
index 882b9ba284..c61cce92ce 100644
--- a/src/DPD-REACT/fix_eos_table.h
+++ b/src/DPD-REACT/fix_eos_table.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-REACT/fix_eos_table_rx.cpp b/src/DPD-REACT/fix_eos_table_rx.cpp
index a2f8893b82..2687a11658 100644
--- a/src/DPD-REACT/fix_eos_table_rx.cpp
+++ b/src/DPD-REACT/fix_eos_table_rx.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-REACT/fix_eos_table_rx.h b/src/DPD-REACT/fix_eos_table_rx.h
index bd6c1a0653..50712579c1 100644
--- a/src/DPD-REACT/fix_eos_table_rx.h
+++ b/src/DPD-REACT/fix_eos_table_rx.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-REACT/fix_rx.cpp b/src/DPD-REACT/fix_rx.cpp
index a85c6bfdd7..f59587af32 100644
--- a/src/DPD-REACT/fix_rx.cpp
+++ b/src/DPD-REACT/fix_rx.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-REACT/fix_rx.h b/src/DPD-REACT/fix_rx.h
index d3e4545ed5..b6bc47dfa8 100644
--- a/src/DPD-REACT/fix_rx.h
+++ b/src/DPD-REACT/fix_rx.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-REACT/fix_shardlow.cpp b/src/DPD-REACT/fix_shardlow.cpp
index 7ab8c6f857..8bf4ef836a 100644
--- a/src/DPD-REACT/fix_shardlow.cpp
+++ b/src/DPD-REACT/fix_shardlow.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-REACT/fix_shardlow.h b/src/DPD-REACT/fix_shardlow.h
index 40cc22eec1..0086874e31 100644
--- a/src/DPD-REACT/fix_shardlow.h
+++ b/src/DPD-REACT/fix_shardlow.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-REACT/nbin_ssa.cpp b/src/DPD-REACT/nbin_ssa.cpp
index c6ef22fe7d..fc04021891 100644
--- a/src/DPD-REACT/nbin_ssa.cpp
+++ b/src/DPD-REACT/nbin_ssa.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-REACT/nbin_ssa.h b/src/DPD-REACT/nbin_ssa.h
index f6c60b1a79..7d0c069d32 100644
--- a/src/DPD-REACT/nbin_ssa.h
+++ b/src/DPD-REACT/nbin_ssa.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-REACT/npair_half_bin_newton_ssa.cpp b/src/DPD-REACT/npair_half_bin_newton_ssa.cpp
index 2f36b467e0..ce405da3ac 100644
--- a/src/DPD-REACT/npair_half_bin_newton_ssa.cpp
+++ b/src/DPD-REACT/npair_half_bin_newton_ssa.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-REACT/npair_half_bin_newton_ssa.h b/src/DPD-REACT/npair_half_bin_newton_ssa.h
index dae45742f4..5d8872c42f 100644
--- a/src/DPD-REACT/npair_half_bin_newton_ssa.h
+++ b/src/DPD-REACT/npair_half_bin_newton_ssa.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-REACT/nstencil_half_bin_2d_ssa.cpp b/src/DPD-REACT/nstencil_half_bin_2d_ssa.cpp
index 810802e43d..e8d487ef17 100644
--- a/src/DPD-REACT/nstencil_half_bin_2d_ssa.cpp
+++ b/src/DPD-REACT/nstencil_half_bin_2d_ssa.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-REACT/nstencil_half_bin_2d_ssa.h b/src/DPD-REACT/nstencil_half_bin_2d_ssa.h
index 52e3d645c1..1939fd3179 100644
--- a/src/DPD-REACT/nstencil_half_bin_2d_ssa.h
+++ b/src/DPD-REACT/nstencil_half_bin_2d_ssa.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-REACT/nstencil_half_bin_3d_ssa.cpp b/src/DPD-REACT/nstencil_half_bin_3d_ssa.cpp
index 9530ea44c6..877fda75d3 100644
--- a/src/DPD-REACT/nstencil_half_bin_3d_ssa.cpp
+++ b/src/DPD-REACT/nstencil_half_bin_3d_ssa.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-REACT/nstencil_half_bin_3d_ssa.h b/src/DPD-REACT/nstencil_half_bin_3d_ssa.h
index dcaaaa91e9..250a9da4d8 100644
--- a/src/DPD-REACT/nstencil_half_bin_3d_ssa.h
+++ b/src/DPD-REACT/nstencil_half_bin_3d_ssa.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-REACT/nstencil_ssa.h b/src/DPD-REACT/nstencil_ssa.h
index a1438f5dac..e2a2e5e968 100644
--- a/src/DPD-REACT/nstencil_ssa.h
+++ b/src/DPD-REACT/nstencil_ssa.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-REACT/pair_dpd_fdt.cpp b/src/DPD-REACT/pair_dpd_fdt.cpp
index a39198710d..e6cab0e996 100644
--- a/src/DPD-REACT/pair_dpd_fdt.cpp
+++ b/src/DPD-REACT/pair_dpd_fdt.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-REACT/pair_dpd_fdt.h b/src/DPD-REACT/pair_dpd_fdt.h
index 6b488d0820..4458acc41b 100644
--- a/src/DPD-REACT/pair_dpd_fdt.h
+++ b/src/DPD-REACT/pair_dpd_fdt.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-REACT/pair_dpd_fdt_energy.cpp b/src/DPD-REACT/pair_dpd_fdt_energy.cpp
index 02396a07f1..d3371f465a 100644
--- a/src/DPD-REACT/pair_dpd_fdt_energy.cpp
+++ b/src/DPD-REACT/pair_dpd_fdt_energy.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-REACT/pair_dpd_fdt_energy.h b/src/DPD-REACT/pair_dpd_fdt_energy.h
index dcebc2d683..df1a98b968 100644
--- a/src/DPD-REACT/pair_dpd_fdt_energy.h
+++ b/src/DPD-REACT/pair_dpd_fdt_energy.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-REACT/pair_exp6_rx.cpp b/src/DPD-REACT/pair_exp6_rx.cpp
index 02d4e84e9e..c6b831f84b 100644
--- a/src/DPD-REACT/pair_exp6_rx.cpp
+++ b/src/DPD-REACT/pair_exp6_rx.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-REACT/pair_exp6_rx.h b/src/DPD-REACT/pair_exp6_rx.h
index d965b8031e..72350bc3a8 100644
--- a/src/DPD-REACT/pair_exp6_rx.h
+++ b/src/DPD-REACT/pair_exp6_rx.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-REACT/pair_multi_lucy.cpp b/src/DPD-REACT/pair_multi_lucy.cpp
index 009ebfc21f..4f74e42a23 100644
--- a/src/DPD-REACT/pair_multi_lucy.cpp
+++ b/src/DPD-REACT/pair_multi_lucy.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-REACT/pair_multi_lucy.h b/src/DPD-REACT/pair_multi_lucy.h
index a5ee9641fd..922cd49bcb 100644
--- a/src/DPD-REACT/pair_multi_lucy.h
+++ b/src/DPD-REACT/pair_multi_lucy.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-REACT/pair_multi_lucy_rx.cpp b/src/DPD-REACT/pair_multi_lucy_rx.cpp
index bd508707dd..e42d953c34 100644
--- a/src/DPD-REACT/pair_multi_lucy_rx.cpp
+++ b/src/DPD-REACT/pair_multi_lucy_rx.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-REACT/pair_multi_lucy_rx.h b/src/DPD-REACT/pair_multi_lucy_rx.h
index 4179d5f4a8..2b68a9e2ba 100644
--- a/src/DPD-REACT/pair_multi_lucy_rx.h
+++ b/src/DPD-REACT/pair_multi_lucy_rx.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-REACT/pair_table_rx.cpp b/src/DPD-REACT/pair_table_rx.cpp
index fedc5fa879..dffb57d4bc 100644
--- a/src/DPD-REACT/pair_table_rx.cpp
+++ b/src/DPD-REACT/pair_table_rx.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-REACT/pair_table_rx.h b/src/DPD-REACT/pair_table_rx.h
index 6a97125c19..9b629c392d 100644
--- a/src/DPD-REACT/pair_table_rx.h
+++ b/src/DPD-REACT/pair_table_rx.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-REACT/random_external_state.h b/src/DPD-REACT/random_external_state.h
index 539a20e55a..9c5958e243 100644
--- a/src/DPD-REACT/random_external_state.h
+++ b/src/DPD-REACT/random_external_state.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-SMOOTH/fix_meso_move.cpp b/src/DPD-SMOOTH/fix_meso_move.cpp
index 078274416d..2c3213c3cd 100644
--- a/src/DPD-SMOOTH/fix_meso_move.cpp
+++ b/src/DPD-SMOOTH/fix_meso_move.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-SMOOTH/fix_meso_move.h b/src/DPD-SMOOTH/fix_meso_move.h
index 2ad945bd5b..9220f0cadf 100644
--- a/src/DPD-SMOOTH/fix_meso_move.h
+++ b/src/DPD-SMOOTH/fix_meso_move.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-SMOOTH/fix_rigid_meso.cpp b/src/DPD-SMOOTH/fix_rigid_meso.cpp
index 7f5a069f38..e0ad501e02 100644
--- a/src/DPD-SMOOTH/fix_rigid_meso.cpp
+++ b/src/DPD-SMOOTH/fix_rigid_meso.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-SMOOTH/fix_rigid_meso.h b/src/DPD-SMOOTH/fix_rigid_meso.h
index 5ef8aa7baf..ad6085ec79 100644
--- a/src/DPD-SMOOTH/fix_rigid_meso.h
+++ b/src/DPD-SMOOTH/fix_rigid_meso.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-SMOOTH/pair_sdpd_taitwater_isothermal.cpp b/src/DPD-SMOOTH/pair_sdpd_taitwater_isothermal.cpp
index 7a36cdfc5c..2deeefe90e 100644
--- a/src/DPD-SMOOTH/pair_sdpd_taitwater_isothermal.cpp
+++ b/src/DPD-SMOOTH/pair_sdpd_taitwater_isothermal.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DPD-SMOOTH/pair_sdpd_taitwater_isothermal.h b/src/DPD-SMOOTH/pair_sdpd_taitwater_isothermal.h
index 475ac1fb53..0708497dc2 100644
--- a/src/DPD-SMOOTH/pair_sdpd_taitwater_isothermal.h
+++ b/src/DPD-SMOOTH/pair_sdpd_taitwater_isothermal.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DRUDE/compute_temp_drude.cpp b/src/DRUDE/compute_temp_drude.cpp
index f5cfe35223..3f9530f90d 100644
--- a/src/DRUDE/compute_temp_drude.cpp
+++ b/src/DRUDE/compute_temp_drude.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DRUDE/compute_temp_drude.h b/src/DRUDE/compute_temp_drude.h
index 16a9a46652..096bb7ae54 100644
--- a/src/DRUDE/compute_temp_drude.h
+++ b/src/DRUDE/compute_temp_drude.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DRUDE/fix_drude.cpp b/src/DRUDE/fix_drude.cpp
index 70b36a63ee..56a5cd42f6 100644
--- a/src/DRUDE/fix_drude.cpp
+++ b/src/DRUDE/fix_drude.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DRUDE/fix_drude.h b/src/DRUDE/fix_drude.h
index fcec09a419..9629e8255b 100644
--- a/src/DRUDE/fix_drude.h
+++ b/src/DRUDE/fix_drude.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DRUDE/fix_drude_transform.cpp b/src/DRUDE/fix_drude_transform.cpp
index 642f5aabf8..a301a0cbea 100644
--- a/src/DRUDE/fix_drude_transform.cpp
+++ b/src/DRUDE/fix_drude_transform.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DRUDE/fix_drude_transform.h b/src/DRUDE/fix_drude_transform.h
index 28c2aa0643..8c154faef8 100644
--- a/src/DRUDE/fix_drude_transform.h
+++ b/src/DRUDE/fix_drude_transform.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DRUDE/fix_langevin_drude.cpp b/src/DRUDE/fix_langevin_drude.cpp
index 54cc156d67..c85b0e348e 100644
--- a/src/DRUDE/fix_langevin_drude.cpp
+++ b/src/DRUDE/fix_langevin_drude.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DRUDE/fix_langevin_drude.h b/src/DRUDE/fix_langevin_drude.h
index 38bc417929..de401aaea8 100644
--- a/src/DRUDE/fix_langevin_drude.h
+++ b/src/DRUDE/fix_langevin_drude.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DRUDE/fix_tgnh_drude.cpp b/src/DRUDE/fix_tgnh_drude.cpp
index d5de5bd67f..f32077443f 100644
--- a/src/DRUDE/fix_tgnh_drude.cpp
+++ b/src/DRUDE/fix_tgnh_drude.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DRUDE/fix_tgnh_drude.h b/src/DRUDE/fix_tgnh_drude.h
index 634a8a2cc1..adfa69671a 100644
--- a/src/DRUDE/fix_tgnh_drude.h
+++ b/src/DRUDE/fix_tgnh_drude.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DRUDE/fix_tgnpt_drude.cpp b/src/DRUDE/fix_tgnpt_drude.cpp
index f9df2ed93b..52da72708c 100644
--- a/src/DRUDE/fix_tgnpt_drude.cpp
+++ b/src/DRUDE/fix_tgnpt_drude.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DRUDE/fix_tgnpt_drude.h b/src/DRUDE/fix_tgnpt_drude.h
index 19b44296c0..4f1a66fe33 100644
--- a/src/DRUDE/fix_tgnpt_drude.h
+++ b/src/DRUDE/fix_tgnpt_drude.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DRUDE/fix_tgnvt_drude.cpp b/src/DRUDE/fix_tgnvt_drude.cpp
index ac4f8d4845..8c7354a7b8 100644
--- a/src/DRUDE/fix_tgnvt_drude.cpp
+++ b/src/DRUDE/fix_tgnvt_drude.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DRUDE/fix_tgnvt_drude.h b/src/DRUDE/fix_tgnvt_drude.h
index 836b2a3369..b2d266caa7 100644
--- a/src/DRUDE/fix_tgnvt_drude.h
+++ b/src/DRUDE/fix_tgnvt_drude.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DRUDE/pair_coul_tt.cpp b/src/DRUDE/pair_coul_tt.cpp
index af8ed099c5..355c9c0d6f 100644
--- a/src/DRUDE/pair_coul_tt.cpp
+++ b/src/DRUDE/pair_coul_tt.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DRUDE/pair_coul_tt.h b/src/DRUDE/pair_coul_tt.h
index adb86c8129..4c99c2924c 100644
--- a/src/DRUDE/pair_coul_tt.h
+++ b/src/DRUDE/pair_coul_tt.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DRUDE/pair_lj_cut_thole_long.cpp b/src/DRUDE/pair_lj_cut_thole_long.cpp
index 33e1e435fa..a195b7d5df 100644
--- a/src/DRUDE/pair_lj_cut_thole_long.cpp
+++ b/src/DRUDE/pair_lj_cut_thole_long.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DRUDE/pair_lj_cut_thole_long.h b/src/DRUDE/pair_lj_cut_thole_long.h
index 3cacb6222d..dd7b3f8b61 100644
--- a/src/DRUDE/pair_lj_cut_thole_long.h
+++ b/src/DRUDE/pair_lj_cut_thole_long.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DRUDE/pair_thole.cpp b/src/DRUDE/pair_thole.cpp
index a2f0b25e13..b0ad08bbbe 100644
--- a/src/DRUDE/pair_thole.cpp
+++ b/src/DRUDE/pair_thole.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/DRUDE/pair_thole.h b/src/DRUDE/pair_thole.h
index ef4d493ce1..18a8da5181 100644
--- a/src/DRUDE/pair_thole.h
+++ b/src/DRUDE/pair_thole.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EFF/atom_vec_electron.cpp b/src/EFF/atom_vec_electron.cpp
index 1f9d1f3e65..2fdde720bd 100644
--- a/src/EFF/atom_vec_electron.cpp
+++ b/src/EFF/atom_vec_electron.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EFF/atom_vec_electron.h b/src/EFF/atom_vec_electron.h
index 21015d56b0..6e4c123419 100644
--- a/src/EFF/atom_vec_electron.h
+++ b/src/EFF/atom_vec_electron.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EFF/compute_ke_atom_eff.cpp b/src/EFF/compute_ke_atom_eff.cpp
index cb6e489fc1..0bf20f6d1a 100644
--- a/src/EFF/compute_ke_atom_eff.cpp
+++ b/src/EFF/compute_ke_atom_eff.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EFF/compute_ke_atom_eff.h b/src/EFF/compute_ke_atom_eff.h
index b5ad27b524..fcf4ec8a76 100644
--- a/src/EFF/compute_ke_atom_eff.h
+++ b/src/EFF/compute_ke_atom_eff.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EFF/compute_ke_eff.cpp b/src/EFF/compute_ke_eff.cpp
index 621b186887..4cb925a5e0 100644
--- a/src/EFF/compute_ke_eff.cpp
+++ b/src/EFF/compute_ke_eff.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EFF/compute_ke_eff.h b/src/EFF/compute_ke_eff.h
index cc5baa863f..36f99bbde9 100644
--- a/src/EFF/compute_ke_eff.h
+++ b/src/EFF/compute_ke_eff.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EFF/compute_temp_deform_eff.cpp b/src/EFF/compute_temp_deform_eff.cpp
index 292bf64d7b..bdc01140a9 100644
--- a/src/EFF/compute_temp_deform_eff.cpp
+++ b/src/EFF/compute_temp_deform_eff.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EFF/compute_temp_deform_eff.h b/src/EFF/compute_temp_deform_eff.h
index 5490abd9ca..0e12304bcc 100644
--- a/src/EFF/compute_temp_deform_eff.h
+++ b/src/EFF/compute_temp_deform_eff.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EFF/compute_temp_eff.cpp b/src/EFF/compute_temp_eff.cpp
index 6ce6d5f671..f04f8224cf 100644
--- a/src/EFF/compute_temp_eff.cpp
+++ b/src/EFF/compute_temp_eff.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EFF/compute_temp_eff.h b/src/EFF/compute_temp_eff.h
index bc2bbc3597..f3a83b3ca9 100644
--- a/src/EFF/compute_temp_eff.h
+++ b/src/EFF/compute_temp_eff.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EFF/compute_temp_region_eff.cpp b/src/EFF/compute_temp_region_eff.cpp
index de61abc4b7..e41adeb5c2 100644
--- a/src/EFF/compute_temp_region_eff.cpp
+++ b/src/EFF/compute_temp_region_eff.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EFF/compute_temp_region_eff.h b/src/EFF/compute_temp_region_eff.h
index a3dd7e5dd4..0de3d35146 100644
--- a/src/EFF/compute_temp_region_eff.h
+++ b/src/EFF/compute_temp_region_eff.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EFF/fix_langevin_eff.cpp b/src/EFF/fix_langevin_eff.cpp
index e288e8732d..8c255e4348 100644
--- a/src/EFF/fix_langevin_eff.cpp
+++ b/src/EFF/fix_langevin_eff.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EFF/fix_langevin_eff.h b/src/EFF/fix_langevin_eff.h
index c7681fc4cf..dcc730af97 100644
--- a/src/EFF/fix_langevin_eff.h
+++ b/src/EFF/fix_langevin_eff.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EFF/fix_nh_eff.cpp b/src/EFF/fix_nh_eff.cpp
index fb1ab1ecca..15aaf5deb6 100644
--- a/src/EFF/fix_nh_eff.cpp
+++ b/src/EFF/fix_nh_eff.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EFF/fix_nh_eff.h b/src/EFF/fix_nh_eff.h
index 9860f81ba2..3bdb8dd9c4 100644
--- a/src/EFF/fix_nh_eff.h
+++ b/src/EFF/fix_nh_eff.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EFF/fix_nph_eff.cpp b/src/EFF/fix_nph_eff.cpp
index 9e82a50535..e5a3807d30 100644
--- a/src/EFF/fix_nph_eff.cpp
+++ b/src/EFF/fix_nph_eff.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EFF/fix_nph_eff.h b/src/EFF/fix_nph_eff.h
index 45e8c02ea5..3959dc9683 100644
--- a/src/EFF/fix_nph_eff.h
+++ b/src/EFF/fix_nph_eff.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EFF/fix_npt_eff.cpp b/src/EFF/fix_npt_eff.cpp
index e304bedd33..0d97166abf 100644
--- a/src/EFF/fix_npt_eff.cpp
+++ b/src/EFF/fix_npt_eff.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EFF/fix_npt_eff.h b/src/EFF/fix_npt_eff.h
index 107130685d..f01d92ff1e 100644
--- a/src/EFF/fix_npt_eff.h
+++ b/src/EFF/fix_npt_eff.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EFF/fix_nve_eff.cpp b/src/EFF/fix_nve_eff.cpp
index 6639197285..5eb47d44ae 100644
--- a/src/EFF/fix_nve_eff.cpp
+++ b/src/EFF/fix_nve_eff.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EFF/fix_nve_eff.h b/src/EFF/fix_nve_eff.h
index b4fea154af..847c3df49f 100644
--- a/src/EFF/fix_nve_eff.h
+++ b/src/EFF/fix_nve_eff.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EFF/fix_nvt_eff.cpp b/src/EFF/fix_nvt_eff.cpp
index 05448c6697..02be397c52 100644
--- a/src/EFF/fix_nvt_eff.cpp
+++ b/src/EFF/fix_nvt_eff.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EFF/fix_nvt_eff.h b/src/EFF/fix_nvt_eff.h
index 602ff97eee..304748b394 100644
--- a/src/EFF/fix_nvt_eff.h
+++ b/src/EFF/fix_nvt_eff.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EFF/fix_nvt_sllod_eff.cpp b/src/EFF/fix_nvt_sllod_eff.cpp
index 6cb62e7ac8..8edcab2ed0 100644
--- a/src/EFF/fix_nvt_sllod_eff.cpp
+++ b/src/EFF/fix_nvt_sllod_eff.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EFF/fix_nvt_sllod_eff.h b/src/EFF/fix_nvt_sllod_eff.h
index f014f9c956..3e56638726 100644
--- a/src/EFF/fix_nvt_sllod_eff.h
+++ b/src/EFF/fix_nvt_sllod_eff.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EFF/fix_temp_rescale_eff.cpp b/src/EFF/fix_temp_rescale_eff.cpp
index 579d8901c6..5970c6cba7 100644
--- a/src/EFF/fix_temp_rescale_eff.cpp
+++ b/src/EFF/fix_temp_rescale_eff.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EFF/fix_temp_rescale_eff.h b/src/EFF/fix_temp_rescale_eff.h
index bbcc3396aa..5b1d41d2b9 100644
--- a/src/EFF/fix_temp_rescale_eff.h
+++ b/src/EFF/fix_temp_rescale_eff.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EFF/pair_eff_cut.cpp b/src/EFF/pair_eff_cut.cpp
index a6a33c4972..1cfe5cd1dd 100644
--- a/src/EFF/pair_eff_cut.cpp
+++ b/src/EFF/pair_eff_cut.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EFF/pair_eff_cut.h b/src/EFF/pair_eff_cut.h
index 5fcb98063b..89c9376c0a 100644
--- a/src/EFF/pair_eff_cut.h
+++ b/src/EFF/pair_eff_cut.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EFF/pair_eff_inline.h b/src/EFF/pair_eff_inline.h
index a6249bc4b6..c663e44b35 100644
--- a/src/EFF/pair_eff_inline.h
+++ b/src/EFF/pair_eff_inline.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ELECTRODE/boundary_correction.cpp b/src/ELECTRODE/boundary_correction.cpp
index 7bc7fa4e45..feda3af4f9 100644
--- a/src/ELECTRODE/boundary_correction.cpp
+++ b/src/ELECTRODE/boundary_correction.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ELECTRODE/boundary_correction.h b/src/ELECTRODE/boundary_correction.h
index 681db645e5..b729207b6c 100644
--- a/src/ELECTRODE/boundary_correction.h
+++ b/src/ELECTRODE/boundary_correction.h
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ELECTRODE/electrode_accel_interface.h b/src/ELECTRODE/electrode_accel_interface.h
index 0ff58cc9b7..bec4e0ed1f 100644
--- a/src/ELECTRODE/electrode_accel_interface.h
+++ b/src/ELECTRODE/electrode_accel_interface.h
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ELECTRODE/electrode_kspace.h b/src/ELECTRODE/electrode_kspace.h
index 21b3b46054..f51e61a534 100644
--- a/src/ELECTRODE/electrode_kspace.h
+++ b/src/ELECTRODE/electrode_kspace.h
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ELECTRODE/electrode_math.h b/src/ELECTRODE/electrode_math.h
index 5f51c8ae18..5992df2289 100644
--- a/src/ELECTRODE/electrode_math.h
+++ b/src/ELECTRODE/electrode_math.h
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ELECTRODE/electrode_matrix.cpp b/src/ELECTRODE/electrode_matrix.cpp
index eca497344b..484e524041 100644
--- a/src/ELECTRODE/electrode_matrix.cpp
+++ b/src/ELECTRODE/electrode_matrix.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ELECTRODE/electrode_matrix.h b/src/ELECTRODE/electrode_matrix.h
index 7ab9ddd4cd..8499cfdb34 100644
--- a/src/ELECTRODE/electrode_matrix.h
+++ b/src/ELECTRODE/electrode_matrix.h
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ELECTRODE/electrode_vector.cpp b/src/ELECTRODE/electrode_vector.cpp
index c09bb19bb2..83a899f77b 100644
--- a/src/ELECTRODE/electrode_vector.cpp
+++ b/src/ELECTRODE/electrode_vector.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ELECTRODE/electrode_vector.h b/src/ELECTRODE/electrode_vector.h
index f4cf533fe5..cd3117a31f 100644
--- a/src/ELECTRODE/electrode_vector.h
+++ b/src/ELECTRODE/electrode_vector.h
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ELECTRODE/ewald_electrode.cpp b/src/ELECTRODE/ewald_electrode.cpp
index 7a38f89f1c..9d9dbdcd07 100644
--- a/src/ELECTRODE/ewald_electrode.cpp
+++ b/src/ELECTRODE/ewald_electrode.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ELECTRODE/ewald_electrode.h b/src/ELECTRODE/ewald_electrode.h
index ce9284fc66..cea00fbbcf 100644
--- a/src/ELECTRODE/ewald_electrode.h
+++ b/src/ELECTRODE/ewald_electrode.h
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ELECTRODE/fix_electrode_conp.cpp b/src/ELECTRODE/fix_electrode_conp.cpp
index 0122aeeffe..02e4359d55 100644
--- a/src/ELECTRODE/fix_electrode_conp.cpp
+++ b/src/ELECTRODE/fix_electrode_conp.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ELECTRODE/fix_electrode_conp.h b/src/ELECTRODE/fix_electrode_conp.h
index cc24aa6b76..4d3c9220b1 100644
--- a/src/ELECTRODE/fix_electrode_conp.h
+++ b/src/ELECTRODE/fix_electrode_conp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ELECTRODE/fix_electrode_conq.cpp b/src/ELECTRODE/fix_electrode_conq.cpp
index fa6240816c..d7f4f58be1 100644
--- a/src/ELECTRODE/fix_electrode_conq.cpp
+++ b/src/ELECTRODE/fix_electrode_conq.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ELECTRODE/fix_electrode_conq.h b/src/ELECTRODE/fix_electrode_conq.h
index 2497d12996..f2bb763f7a 100644
--- a/src/ELECTRODE/fix_electrode_conq.h
+++ b/src/ELECTRODE/fix_electrode_conq.h
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ELECTRODE/fix_electrode_thermo.cpp b/src/ELECTRODE/fix_electrode_thermo.cpp
index 148254bd75..98b1e522e5 100644
--- a/src/ELECTRODE/fix_electrode_thermo.cpp
+++ b/src/ELECTRODE/fix_electrode_thermo.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ELECTRODE/fix_electrode_thermo.h b/src/ELECTRODE/fix_electrode_thermo.h
index 72f98e04c2..81a60f4715 100644
--- a/src/ELECTRODE/fix_electrode_thermo.h
+++ b/src/ELECTRODE/fix_electrode_thermo.h
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ELECTRODE/pppm_electrode.cpp b/src/ELECTRODE/pppm_electrode.cpp
index 9ba76e1d6e..14b7e97c59 100644
--- a/src/ELECTRODE/pppm_electrode.cpp
+++ b/src/ELECTRODE/pppm_electrode.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ELECTRODE/pppm_electrode.h b/src/ELECTRODE/pppm_electrode.h
index 4bfa05c65f..03a4e5dc92 100644
--- a/src/ELECTRODE/pppm_electrode.h
+++ b/src/ELECTRODE/pppm_electrode.h
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ELECTRODE/slab_2d.cpp b/src/ELECTRODE/slab_2d.cpp
index 15d23d698d..509b3061e3 100644
--- a/src/ELECTRODE/slab_2d.cpp
+++ b/src/ELECTRODE/slab_2d.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ELECTRODE/slab_2d.h b/src/ELECTRODE/slab_2d.h
index 8f27218e0f..53bf57329d 100644
--- a/src/ELECTRODE/slab_2d.h
+++ b/src/ELECTRODE/slab_2d.h
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ELECTRODE/slab_dipole.cpp b/src/ELECTRODE/slab_dipole.cpp
index 3f7538c85e..2c3d4d4cb4 100644
--- a/src/ELECTRODE/slab_dipole.cpp
+++ b/src/ELECTRODE/slab_dipole.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ELECTRODE/slab_dipole.h b/src/ELECTRODE/slab_dipole.h
index 7522038698..677f71dd50 100644
--- a/src/ELECTRODE/slab_dipole.h
+++ b/src/ELECTRODE/slab_dipole.h
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ELECTRODE/wire_dipole.cpp b/src/ELECTRODE/wire_dipole.cpp
index c2b64ad69e..c113693d55 100644
--- a/src/ELECTRODE/wire_dipole.cpp
+++ b/src/ELECTRODE/wire_dipole.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ELECTRODE/wire_dipole.h b/src/ELECTRODE/wire_dipole.h
index 0db1b2a5f8..70f596c0e8 100644
--- a/src/ELECTRODE/wire_dipole.h
+++ b/src/ELECTRODE/wire_dipole.h
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-COMPUTE/compute_ackland_atom.cpp b/src/EXTRA-COMPUTE/compute_ackland_atom.cpp
index 46a7818fd5..d8a77b9c2f 100644
--- a/src/EXTRA-COMPUTE/compute_ackland_atom.cpp
+++ b/src/EXTRA-COMPUTE/compute_ackland_atom.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-COMPUTE/compute_ackland_atom.h b/src/EXTRA-COMPUTE/compute_ackland_atom.h
index 5c4234e728..32f165c083 100644
--- a/src/EXTRA-COMPUTE/compute_ackland_atom.h
+++ b/src/EXTRA-COMPUTE/compute_ackland_atom.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-COMPUTE/compute_adf.cpp b/src/EXTRA-COMPUTE/compute_adf.cpp
index c33edab502..fc74cb8037 100644
--- a/src/EXTRA-COMPUTE/compute_adf.cpp
+++ b/src/EXTRA-COMPUTE/compute_adf.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-COMPUTE/compute_adf.h b/src/EXTRA-COMPUTE/compute_adf.h
index e1d5fda90f..5f30995aa2 100644
--- a/src/EXTRA-COMPUTE/compute_adf.h
+++ b/src/EXTRA-COMPUTE/compute_adf.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp b/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp
index 010051029a..89011e7177 100644
--- a/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp
+++ b/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-COMPUTE/compute_ave_sphere_atom.h b/src/EXTRA-COMPUTE/compute_ave_sphere_atom.h
index 76350997f9..6c9b9402af 100644
--- a/src/EXTRA-COMPUTE/compute_ave_sphere_atom.h
+++ b/src/EXTRA-COMPUTE/compute_ave_sphere_atom.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-COMPUTE/compute_basal_atom.cpp b/src/EXTRA-COMPUTE/compute_basal_atom.cpp
index 7b2e7b0770..90f5c8a33e 100644
--- a/src/EXTRA-COMPUTE/compute_basal_atom.cpp
+++ b/src/EXTRA-COMPUTE/compute_basal_atom.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-COMPUTE/compute_basal_atom.h b/src/EXTRA-COMPUTE/compute_basal_atom.h
index 75dabb22f9..57716b4057 100644
--- a/src/EXTRA-COMPUTE/compute_basal_atom.h
+++ b/src/EXTRA-COMPUTE/compute_basal_atom.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-COMPUTE/compute_born_matrix.cpp b/src/EXTRA-COMPUTE/compute_born_matrix.cpp
index 7a1d765e40..8ad808c2f3 100644
--- a/src/EXTRA-COMPUTE/compute_born_matrix.cpp
+++ b/src/EXTRA-COMPUTE/compute_born_matrix.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-COMPUTE/compute_born_matrix.h b/src/EXTRA-COMPUTE/compute_born_matrix.h
index 27b88caaba..96defe3e07 100644
--- a/src/EXTRA-COMPUTE/compute_born_matrix.h
+++ b/src/EXTRA-COMPUTE/compute_born_matrix.h
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    http://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-COMPUTE/compute_cnp_atom.cpp b/src/EXTRA-COMPUTE/compute_cnp_atom.cpp
index 1f74188c06..526874d7a4 100644
--- a/src/EXTRA-COMPUTE/compute_cnp_atom.cpp
+++ b/src/EXTRA-COMPUTE/compute_cnp_atom.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-COMPUTE/compute_cnp_atom.h b/src/EXTRA-COMPUTE/compute_cnp_atom.h
index 0c723faac3..a174bdc67d 100644
--- a/src/EXTRA-COMPUTE/compute_cnp_atom.h
+++ b/src/EXTRA-COMPUTE/compute_cnp_atom.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-COMPUTE/compute_entropy_atom.cpp b/src/EXTRA-COMPUTE/compute_entropy_atom.cpp
index b2fcee7ae4..379f31c7bb 100644
--- a/src/EXTRA-COMPUTE/compute_entropy_atom.cpp
+++ b/src/EXTRA-COMPUTE/compute_entropy_atom.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-COMPUTE/compute_entropy_atom.h b/src/EXTRA-COMPUTE/compute_entropy_atom.h
index 992d4dbf76..89a6fde131 100644
--- a/src/EXTRA-COMPUTE/compute_entropy_atom.h
+++ b/src/EXTRA-COMPUTE/compute_entropy_atom.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-COMPUTE/compute_gyration_shape.cpp b/src/EXTRA-COMPUTE/compute_gyration_shape.cpp
index 47c94ac48d..efda6779a8 100644
--- a/src/EXTRA-COMPUTE/compute_gyration_shape.cpp
+++ b/src/EXTRA-COMPUTE/compute_gyration_shape.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-COMPUTE/compute_gyration_shape.h b/src/EXTRA-COMPUTE/compute_gyration_shape.h
index 45208055ca..19e76def49 100644
--- a/src/EXTRA-COMPUTE/compute_gyration_shape.h
+++ b/src/EXTRA-COMPUTE/compute_gyration_shape.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-COMPUTE/compute_gyration_shape_chunk.cpp b/src/EXTRA-COMPUTE/compute_gyration_shape_chunk.cpp
index b6a3d6b789..2a4eb78fa2 100644
--- a/src/EXTRA-COMPUTE/compute_gyration_shape_chunk.cpp
+++ b/src/EXTRA-COMPUTE/compute_gyration_shape_chunk.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-COMPUTE/compute_gyration_shape_chunk.h b/src/EXTRA-COMPUTE/compute_gyration_shape_chunk.h
index ba38b615c5..dc222f9f58 100644
--- a/src/EXTRA-COMPUTE/compute_gyration_shape_chunk.h
+++ b/src/EXTRA-COMPUTE/compute_gyration_shape_chunk.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-COMPUTE/compute_hexorder_atom.cpp b/src/EXTRA-COMPUTE/compute_hexorder_atom.cpp
index 4d7ce9643b..ef694ff7da 100644
--- a/src/EXTRA-COMPUTE/compute_hexorder_atom.cpp
+++ b/src/EXTRA-COMPUTE/compute_hexorder_atom.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-COMPUTE/compute_hexorder_atom.h b/src/EXTRA-COMPUTE/compute_hexorder_atom.h
index 7728ab37d7..8f8af52475 100644
--- a/src/EXTRA-COMPUTE/compute_hexorder_atom.h
+++ b/src/EXTRA-COMPUTE/compute_hexorder_atom.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-COMPUTE/compute_hma.cpp b/src/EXTRA-COMPUTE/compute_hma.cpp
index bb182de7af..0209163622 100644
--- a/src/EXTRA-COMPUTE/compute_hma.cpp
+++ b/src/EXTRA-COMPUTE/compute_hma.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-COMPUTE/compute_hma.h b/src/EXTRA-COMPUTE/compute_hma.h
index d15c6f4317..06ce788ebd 100644
--- a/src/EXTRA-COMPUTE/compute_hma.h
+++ b/src/EXTRA-COMPUTE/compute_hma.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-COMPUTE/compute_momentum.cpp b/src/EXTRA-COMPUTE/compute_momentum.cpp
index 9e7ae3f74a..a5f664b820 100644
--- a/src/EXTRA-COMPUTE/compute_momentum.cpp
+++ b/src/EXTRA-COMPUTE/compute_momentum.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-COMPUTE/compute_momentum.h b/src/EXTRA-COMPUTE/compute_momentum.h
index fd8d07cffa..119f5f4a6c 100644
--- a/src/EXTRA-COMPUTE/compute_momentum.h
+++ b/src/EXTRA-COMPUTE/compute_momentum.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-COMPUTE/compute_msd_nongauss.cpp b/src/EXTRA-COMPUTE/compute_msd_nongauss.cpp
index 0f68e03ca7..b96bf57112 100644
--- a/src/EXTRA-COMPUTE/compute_msd_nongauss.cpp
+++ b/src/EXTRA-COMPUTE/compute_msd_nongauss.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-COMPUTE/compute_msd_nongauss.h b/src/EXTRA-COMPUTE/compute_msd_nongauss.h
index d3faf0e555..cc8b9c4d33 100644
--- a/src/EXTRA-COMPUTE/compute_msd_nongauss.h
+++ b/src/EXTRA-COMPUTE/compute_msd_nongauss.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp
index 2dde2397db..3325f5677c 100644
--- a/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp
+++ b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-COMPUTE/compute_stress_cartesian.h b/src/EXTRA-COMPUTE/compute_stress_cartesian.h
index d4505a1e8e..0954d9ca71 100644
--- a/src/EXTRA-COMPUTE/compute_stress_cartesian.h
+++ b/src/EXTRA-COMPUTE/compute_stress_cartesian.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-COMPUTE/compute_stress_cylinder.cpp b/src/EXTRA-COMPUTE/compute_stress_cylinder.cpp
index e4c246b469..dab7a4bb0f 100644
--- a/src/EXTRA-COMPUTE/compute_stress_cylinder.cpp
+++ b/src/EXTRA-COMPUTE/compute_stress_cylinder.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-COMPUTE/compute_stress_cylinder.h b/src/EXTRA-COMPUTE/compute_stress_cylinder.h
index 40f7f9f551..4104b3f733 100644
--- a/src/EXTRA-COMPUTE/compute_stress_cylinder.h
+++ b/src/EXTRA-COMPUTE/compute_stress_cylinder.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-COMPUTE/compute_stress_mop.cpp b/src/EXTRA-COMPUTE/compute_stress_mop.cpp
index 883321bf2b..60f2d76e06 100644
--- a/src/EXTRA-COMPUTE/compute_stress_mop.cpp
+++ b/src/EXTRA-COMPUTE/compute_stress_mop.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-COMPUTE/compute_stress_mop.h b/src/EXTRA-COMPUTE/compute_stress_mop.h
index 220fc329cc..5357d36371 100644
--- a/src/EXTRA-COMPUTE/compute_stress_mop.h
+++ b/src/EXTRA-COMPUTE/compute_stress_mop.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-COMPUTE/compute_stress_mop_profile.cpp b/src/EXTRA-COMPUTE/compute_stress_mop_profile.cpp
index fc01903aa1..709f109cb1 100644
--- a/src/EXTRA-COMPUTE/compute_stress_mop_profile.cpp
+++ b/src/EXTRA-COMPUTE/compute_stress_mop_profile.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-COMPUTE/compute_stress_mop_profile.h b/src/EXTRA-COMPUTE/compute_stress_mop_profile.h
index ba5509d717..b58f762c12 100644
--- a/src/EXTRA-COMPUTE/compute_stress_mop_profile.h
+++ b/src/EXTRA-COMPUTE/compute_stress_mop_profile.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-COMPUTE/compute_stress_spherical.cpp b/src/EXTRA-COMPUTE/compute_stress_spherical.cpp
index 18165513f9..96c87674dd 100644
--- a/src/EXTRA-COMPUTE/compute_stress_spherical.cpp
+++ b/src/EXTRA-COMPUTE/compute_stress_spherical.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-COMPUTE/compute_stress_spherical.h b/src/EXTRA-COMPUTE/compute_stress_spherical.h
index c4e626a40f..5845547e5f 100644
--- a/src/EXTRA-COMPUTE/compute_stress_spherical.h
+++ b/src/EXTRA-COMPUTE/compute_stress_spherical.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-COMPUTE/compute_temp_rotate.cpp b/src/EXTRA-COMPUTE/compute_temp_rotate.cpp
index 300333c26f..1bc42b1134 100644
--- a/src/EXTRA-COMPUTE/compute_temp_rotate.cpp
+++ b/src/EXTRA-COMPUTE/compute_temp_rotate.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-COMPUTE/compute_temp_rotate.h b/src/EXTRA-COMPUTE/compute_temp_rotate.h
index 76eec14c31..d023e1140e 100644
--- a/src/EXTRA-COMPUTE/compute_temp_rotate.h
+++ b/src/EXTRA-COMPUTE/compute_temp_rotate.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-COMPUTE/compute_ti.cpp b/src/EXTRA-COMPUTE/compute_ti.cpp
index d416fab1de..d405ba86e9 100644
--- a/src/EXTRA-COMPUTE/compute_ti.cpp
+++ b/src/EXTRA-COMPUTE/compute_ti.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-COMPUTE/compute_ti.h b/src/EXTRA-COMPUTE/compute_ti.h
index 15a1e78667..be9c460cc5 100644
--- a/src/EXTRA-COMPUTE/compute_ti.h
+++ b/src/EXTRA-COMPUTE/compute_ti.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-DUMP/dump_dcd.cpp b/src/EXTRA-DUMP/dump_dcd.cpp
index 3aca5e8a98..f7e7ab2737 100644
--- a/src/EXTRA-DUMP/dump_dcd.cpp
+++ b/src/EXTRA-DUMP/dump_dcd.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-DUMP/dump_dcd.h b/src/EXTRA-DUMP/dump_dcd.h
index 79999f8b8e..1d893e25d8 100644
--- a/src/EXTRA-DUMP/dump_dcd.h
+++ b/src/EXTRA-DUMP/dump_dcd.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-DUMP/dump_xtc.cpp b/src/EXTRA-DUMP/dump_xtc.cpp
index 8e0bb4a0d7..6b0b97181b 100644
--- a/src/EXTRA-DUMP/dump_xtc.cpp
+++ b/src/EXTRA-DUMP/dump_xtc.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-DUMP/dump_xtc.h b/src/EXTRA-DUMP/dump_xtc.h
index 1ffb2ba6bf..74147be06b 100644
--- a/src/EXTRA-DUMP/dump_xtc.h
+++ b/src/EXTRA-DUMP/dump_xtc.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-DUMP/dump_yaml.cpp b/src/EXTRA-DUMP/dump_yaml.cpp
index be1c9768bf..117fe84a4c 100644
--- a/src/EXTRA-DUMP/dump_yaml.cpp
+++ b/src/EXTRA-DUMP/dump_yaml.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-DUMP/dump_yaml.h b/src/EXTRA-DUMP/dump_yaml.h
index 60ab894de4..bb846cdd98 100644
--- a/src/EXTRA-DUMP/dump_yaml.h
+++ b/src/EXTRA-DUMP/dump_yaml.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_addtorque.cpp b/src/EXTRA-FIX/fix_addtorque.cpp
index eb95db52b0..e13e7ff6bc 100644
--- a/src/EXTRA-FIX/fix_addtorque.cpp
+++ b/src/EXTRA-FIX/fix_addtorque.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_addtorque.h b/src/EXTRA-FIX/fix_addtorque.h
index 827e47ab80..23365ca894 100644
--- a/src/EXTRA-FIX/fix_addtorque.h
+++ b/src/EXTRA-FIX/fix_addtorque.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_ave_correlate_long.cpp b/src/EXTRA-FIX/fix_ave_correlate_long.cpp
index c51ff7f3bd..99041edefd 100644
--- a/src/EXTRA-FIX/fix_ave_correlate_long.cpp
+++ b/src/EXTRA-FIX/fix_ave_correlate_long.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_ave_correlate_long.h b/src/EXTRA-FIX/fix_ave_correlate_long.h
index 0c540aa727..ccaf2ff787 100644
--- a/src/EXTRA-FIX/fix_ave_correlate_long.h
+++ b/src/EXTRA-FIX/fix_ave_correlate_long.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_controller.cpp b/src/EXTRA-FIX/fix_controller.cpp
index 71005e4427..18bc30c23d 100644
--- a/src/EXTRA-FIX/fix_controller.cpp
+++ b/src/EXTRA-FIX/fix_controller.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_controller.h b/src/EXTRA-FIX/fix_controller.h
index d6a97b6dc7..74ad8db5dc 100644
--- a/src/EXTRA-FIX/fix_controller.h
+++ b/src/EXTRA-FIX/fix_controller.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_drag.cpp b/src/EXTRA-FIX/fix_drag.cpp
index 48977a0cd1..0bceb15189 100644
--- a/src/EXTRA-FIX/fix_drag.cpp
+++ b/src/EXTRA-FIX/fix_drag.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_drag.h b/src/EXTRA-FIX/fix_drag.h
index 519e3f79d3..a9c558a485 100644
--- a/src/EXTRA-FIX/fix_drag.h
+++ b/src/EXTRA-FIX/fix_drag.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_electron_stopping.cpp b/src/EXTRA-FIX/fix_electron_stopping.cpp
index 1417ece8a9..4a9421be6c 100644
--- a/src/EXTRA-FIX/fix_electron_stopping.cpp
+++ b/src/EXTRA-FIX/fix_electron_stopping.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_electron_stopping.h b/src/EXTRA-FIX/fix_electron_stopping.h
index 883854c1cb..ed94dcc240 100644
--- a/src/EXTRA-FIX/fix_electron_stopping.h
+++ b/src/EXTRA-FIX/fix_electron_stopping.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_electron_stopping_fit.cpp b/src/EXTRA-FIX/fix_electron_stopping_fit.cpp
index 0e0ccc0ebb..de64c08211 100644
--- a/src/EXTRA-FIX/fix_electron_stopping_fit.cpp
+++ b/src/EXTRA-FIX/fix_electron_stopping_fit.cpp
@@ -2,7 +2,7 @@
 /* ---------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation. Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_electron_stopping_fit.h b/src/EXTRA-FIX/fix_electron_stopping_fit.h
index f6d5a279fd..d2d9f4a796 100644
--- a/src/EXTRA-FIX/fix_electron_stopping_fit.h
+++ b/src/EXTRA-FIX/fix_electron_stopping_fit.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_ffl.cpp b/src/EXTRA-FIX/fix_ffl.cpp
index 6e08ae6c79..84ea4f257d 100644
--- a/src/EXTRA-FIX/fix_ffl.cpp
+++ b/src/EXTRA-FIX/fix_ffl.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_ffl.h b/src/EXTRA-FIX/fix_ffl.h
index bd29254106..5edeeaa18d 100644
--- a/src/EXTRA-FIX/fix_ffl.h
+++ b/src/EXTRA-FIX/fix_ffl.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_filter_corotate.cpp b/src/EXTRA-FIX/fix_filter_corotate.cpp
index e2bd982617..ace078fe30 100644
--- a/src/EXTRA-FIX/fix_filter_corotate.cpp
+++ b/src/EXTRA-FIX/fix_filter_corotate.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
      LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
      https://www.lammps.org/, Sandia National Laboratories
-     Steve Plimpton, sjplimp@sandia.gov
+     LAMMPS development team: developers@lammps.org
 
      Copyright (2003) Sandia Corporation.  Under the terms of Contract
      DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_filter_corotate.h b/src/EXTRA-FIX/fix_filter_corotate.h
index d7853aea88..9db2e5b750 100644
--- a/src/EXTRA-FIX/fix_filter_corotate.h
+++ b/src/EXTRA-FIX/fix_filter_corotate.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_flow_gauss.cpp b/src/EXTRA-FIX/fix_flow_gauss.cpp
index a1238ea748..21e586cc9b 100644
--- a/src/EXTRA-FIX/fix_flow_gauss.cpp
+++ b/src/EXTRA-FIX/fix_flow_gauss.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_flow_gauss.h b/src/EXTRA-FIX/fix_flow_gauss.h
index d8482a67b0..1f1ae63a89 100644
--- a/src/EXTRA-FIX/fix_flow_gauss.h
+++ b/src/EXTRA-FIX/fix_flow_gauss.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_gld.cpp b/src/EXTRA-FIX/fix_gld.cpp
index 3af37005c3..fff38eb05b 100644
--- a/src/EXTRA-FIX/fix_gld.cpp
+++ b/src/EXTRA-FIX/fix_gld.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_gld.h b/src/EXTRA-FIX/fix_gld.h
index 4f0a87fad3..96dde46abc 100644
--- a/src/EXTRA-FIX/fix_gld.h
+++ b/src/EXTRA-FIX/fix_gld.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_gle.cpp b/src/EXTRA-FIX/fix_gle.cpp
index cabc876ab5..a3de197c53 100644
--- a/src/EXTRA-FIX/fix_gle.cpp
+++ b/src/EXTRA-FIX/fix_gle.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_gle.h b/src/EXTRA-FIX/fix_gle.h
index e29daf76e8..dade871fa5 100644
--- a/src/EXTRA-FIX/fix_gle.h
+++ b/src/EXTRA-FIX/fix_gle.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_momentum_chunk.cpp b/src/EXTRA-FIX/fix_momentum_chunk.cpp
index 2734a4565b..682177caf2 100644
--- a/src/EXTRA-FIX/fix_momentum_chunk.cpp
+++ b/src/EXTRA-FIX/fix_momentum_chunk.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_momentum_chunk.h b/src/EXTRA-FIX/fix_momentum_chunk.h
index b8272f0062..e962d570ca 100644
--- a/src/EXTRA-FIX/fix_momentum_chunk.h
+++ b/src/EXTRA-FIX/fix_momentum_chunk.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_npt_cauchy.cpp b/src/EXTRA-FIX/fix_npt_cauchy.cpp
index 4a1e11d963..9774f34f91 100644
--- a/src/EXTRA-FIX/fix_npt_cauchy.cpp
+++ b/src/EXTRA-FIX/fix_npt_cauchy.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_npt_cauchy.h b/src/EXTRA-FIX/fix_npt_cauchy.h
index 593520cd41..bfc4273f75 100644
--- a/src/EXTRA-FIX/fix_npt_cauchy.h
+++ b/src/EXTRA-FIX/fix_npt_cauchy.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_numdiff.cpp b/src/EXTRA-FIX/fix_numdiff.cpp
index 472c7288ae..dd9361f0ae 100644
--- a/src/EXTRA-FIX/fix_numdiff.cpp
+++ b/src/EXTRA-FIX/fix_numdiff.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_numdiff.h b/src/EXTRA-FIX/fix_numdiff.h
index 83d69406c4..6b74d96f22 100644
--- a/src/EXTRA-FIX/fix_numdiff.h
+++ b/src/EXTRA-FIX/fix_numdiff.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_numdiff_virial.cpp b/src/EXTRA-FIX/fix_numdiff_virial.cpp
index fa854ab3b1..7336be81dc 100644
--- a/src/EXTRA-FIX/fix_numdiff_virial.cpp
+++ b/src/EXTRA-FIX/fix_numdiff_virial.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_numdiff_virial.h b/src/EXTRA-FIX/fix_numdiff_virial.h
index 5b50bbe5ec..7951659c2f 100644
--- a/src/EXTRA-FIX/fix_numdiff_virial.h
+++ b/src/EXTRA-FIX/fix_numdiff_virial.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_nvk.cpp b/src/EXTRA-FIX/fix_nvk.cpp
index 168af71262..e1a9ec3e03 100644
--- a/src/EXTRA-FIX/fix_nvk.cpp
+++ b/src/EXTRA-FIX/fix_nvk.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_nvk.h b/src/EXTRA-FIX/fix_nvk.h
index d970f72ee7..8cddc2eebe 100644
--- a/src/EXTRA-FIX/fix_nvk.h
+++ b/src/EXTRA-FIX/fix_nvk.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_oneway.cpp b/src/EXTRA-FIX/fix_oneway.cpp
index 7a4a0a02e3..d514a081f1 100644
--- a/src/EXTRA-FIX/fix_oneway.cpp
+++ b/src/EXTRA-FIX/fix_oneway.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_oneway.h b/src/EXTRA-FIX/fix_oneway.h
index 2a4ecb37e1..43413b806f 100644
--- a/src/EXTRA-FIX/fix_oneway.h
+++ b/src/EXTRA-FIX/fix_oneway.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_pafi.cpp b/src/EXTRA-FIX/fix_pafi.cpp
index d6ee4627c9..ba6cba7fd8 100644
--- a/src/EXTRA-FIX/fix_pafi.cpp
+++ b/src/EXTRA-FIX/fix_pafi.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_pafi.h b/src/EXTRA-FIX/fix_pafi.h
index 84040dd279..1ac8b00f18 100644
--- a/src/EXTRA-FIX/fix_pafi.h
+++ b/src/EXTRA-FIX/fix_pafi.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_rhok.cpp b/src/EXTRA-FIX/fix_rhok.cpp
index 9bdf940a7b..9bc5f8f675 100644
--- a/src/EXTRA-FIX/fix_rhok.cpp
+++ b/src/EXTRA-FIX/fix_rhok.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
    certain rights in this software.  This software is distributed under
diff --git a/src/EXTRA-FIX/fix_rhok.h b/src/EXTRA-FIX/fix_rhok.h
index 3ddabf1ebb..dcb32e84f1 100644
--- a/src/EXTRA-FIX/fix_rhok.h
+++ b/src/EXTRA-FIX/fix_rhok.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
    certain rights in this software.  This software is distributed under
diff --git a/src/EXTRA-FIX/fix_smd.cpp b/src/EXTRA-FIX/fix_smd.cpp
index 4a0a9f040f..7f034634fb 100644
--- a/src/EXTRA-FIX/fix_smd.cpp
+++ b/src/EXTRA-FIX/fix_smd.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_smd.h b/src/EXTRA-FIX/fix_smd.h
index cae1319dc1..481ec80239 100644
--- a/src/EXTRA-FIX/fix_smd.h
+++ b/src/EXTRA-FIX/fix_smd.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_spring_rg.cpp b/src/EXTRA-FIX/fix_spring_rg.cpp
index b955716923..27c81117e7 100644
--- a/src/EXTRA-FIX/fix_spring_rg.cpp
+++ b/src/EXTRA-FIX/fix_spring_rg.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_spring_rg.h b/src/EXTRA-FIX/fix_spring_rg.h
index 76bd78526e..5b7e919b15 100644
--- a/src/EXTRA-FIX/fix_spring_rg.h
+++ b/src/EXTRA-FIX/fix_spring_rg.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_temp_csld.cpp b/src/EXTRA-FIX/fix_temp_csld.cpp
index e83eca424e..cbcd2ca7df 100644
--- a/src/EXTRA-FIX/fix_temp_csld.cpp
+++ b/src/EXTRA-FIX/fix_temp_csld.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_temp_csld.h b/src/EXTRA-FIX/fix_temp_csld.h
index da2751fa5c..0efc01b187 100644
--- a/src/EXTRA-FIX/fix_temp_csld.h
+++ b/src/EXTRA-FIX/fix_temp_csld.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_temp_csvr.cpp b/src/EXTRA-FIX/fix_temp_csvr.cpp
index 0c4742018a..b908d1a4ed 100644
--- a/src/EXTRA-FIX/fix_temp_csvr.cpp
+++ b/src/EXTRA-FIX/fix_temp_csvr.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_temp_csvr.h b/src/EXTRA-FIX/fix_temp_csvr.h
index 6749bee872..1bfe21ea5c 100644
--- a/src/EXTRA-FIX/fix_temp_csvr.h
+++ b/src/EXTRA-FIX/fix_temp_csvr.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_ti_spring.cpp b/src/EXTRA-FIX/fix_ti_spring.cpp
index b332c18148..f4244c427b 100644
--- a/src/EXTRA-FIX/fix_ti_spring.cpp
+++ b/src/EXTRA-FIX/fix_ti_spring.cpp
@@ -2,7 +2,7 @@
 /* -------------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_ti_spring.h b/src/EXTRA-FIX/fix_ti_spring.h
index 990c650f94..502fa1dca1 100644
--- a/src/EXTRA-FIX/fix_ti_spring.h
+++ b/src/EXTRA-FIX/fix_ti_spring.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_tmd.cpp b/src/EXTRA-FIX/fix_tmd.cpp
index 1404682cda..b99803ffbe 100644
--- a/src/EXTRA-FIX/fix_tmd.cpp
+++ b/src/EXTRA-FIX/fix_tmd.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_tmd.h b/src/EXTRA-FIX/fix_tmd.h
index fa3c2e6665..b2922ab030 100644
--- a/src/EXTRA-FIX/fix_tmd.h
+++ b/src/EXTRA-FIX/fix_tmd.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_ttm.cpp b/src/EXTRA-FIX/fix_ttm.cpp
index 9184983bdb..2a48768fe4 100644
--- a/src/EXTRA-FIX/fix_ttm.cpp
+++ b/src/EXTRA-FIX/fix_ttm.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_ttm.h b/src/EXTRA-FIX/fix_ttm.h
index 57a3e0f2ac..f05c7a5e6a 100644
--- a/src/EXTRA-FIX/fix_ttm.h
+++ b/src/EXTRA-FIX/fix_ttm.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_ttm_grid.cpp b/src/EXTRA-FIX/fix_ttm_grid.cpp
index 5e6022af58..3aa1a932f3 100644
--- a/src/EXTRA-FIX/fix_ttm_grid.cpp
+++ b/src/EXTRA-FIX/fix_ttm_grid.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_ttm_grid.h b/src/EXTRA-FIX/fix_ttm_grid.h
index f6f467fce0..02c96e9fd7 100644
--- a/src/EXTRA-FIX/fix_ttm_grid.h
+++ b/src/EXTRA-FIX/fix_ttm_grid.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_ttm_mod.cpp b/src/EXTRA-FIX/fix_ttm_mod.cpp
index 8979a30bf4..f57b15806d 100644
--- a/src/EXTRA-FIX/fix_ttm_mod.cpp
+++ b/src/EXTRA-FIX/fix_ttm_mod.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_ttm_mod.h b/src/EXTRA-FIX/fix_ttm_mod.h
index d9967753fd..28c3209697 100644
--- a/src/EXTRA-FIX/fix_ttm_mod.h
+++ b/src/EXTRA-FIX/fix_ttm_mod.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_viscosity.cpp b/src/EXTRA-FIX/fix_viscosity.cpp
index 1d84d76124..a44050636d 100644
--- a/src/EXTRA-FIX/fix_viscosity.cpp
+++ b/src/EXTRA-FIX/fix_viscosity.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_viscosity.h b/src/EXTRA-FIX/fix_viscosity.h
index 9ff4ddf2de..3b73d4fce7 100644
--- a/src/EXTRA-FIX/fix_viscosity.h
+++ b/src/EXTRA-FIX/fix_viscosity.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_viscous_sphere.cpp b/src/EXTRA-FIX/fix_viscous_sphere.cpp
index 771b6f1c10..14bb03d1aa 100644
--- a/src/EXTRA-FIX/fix_viscous_sphere.cpp
+++ b/src/EXTRA-FIX/fix_viscous_sphere.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_viscous_sphere.h b/src/EXTRA-FIX/fix_viscous_sphere.h
index e95ff3f74c..2d63c0ca92 100644
--- a/src/EXTRA-FIX/fix_viscous_sphere.h
+++ b/src/EXTRA-FIX/fix_viscous_sphere.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_wall_ees.cpp b/src/EXTRA-FIX/fix_wall_ees.cpp
index 8b30e4a0be..bef17e047d 100644
--- a/src/EXTRA-FIX/fix_wall_ees.cpp
+++ b/src/EXTRA-FIX/fix_wall_ees.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_wall_ees.h b/src/EXTRA-FIX/fix_wall_ees.h
index c6935605c2..6db42a0d09 100644
--- a/src/EXTRA-FIX/fix_wall_ees.h
+++ b/src/EXTRA-FIX/fix_wall_ees.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_wall_reflect_stochastic.cpp b/src/EXTRA-FIX/fix_wall_reflect_stochastic.cpp
index 5f3ebfa959..7899c88473 100644
--- a/src/EXTRA-FIX/fix_wall_reflect_stochastic.cpp
+++ b/src/EXTRA-FIX/fix_wall_reflect_stochastic.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_wall_reflect_stochastic.h b/src/EXTRA-FIX/fix_wall_reflect_stochastic.h
index 6abe194077..dd62eb8313 100644
--- a/src/EXTRA-FIX/fix_wall_reflect_stochastic.h
+++ b/src/EXTRA-FIX/fix_wall_reflect_stochastic.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_wall_region_ees.cpp b/src/EXTRA-FIX/fix_wall_region_ees.cpp
index a9f6205373..f8cc6776ac 100644
--- a/src/EXTRA-FIX/fix_wall_region_ees.cpp
+++ b/src/EXTRA-FIX/fix_wall_region_ees.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-FIX/fix_wall_region_ees.h b/src/EXTRA-FIX/fix_wall_region_ees.h
index 75ffac174a..14cfe36786 100644
--- a/src/EXTRA-FIX/fix_wall_region_ees.h
+++ b/src/EXTRA-FIX/fix_wall_region_ees.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-MOLECULE/angle_cosine_delta.cpp b/src/EXTRA-MOLECULE/angle_cosine_delta.cpp
index e13174d70d..099f1a3c79 100644
--- a/src/EXTRA-MOLECULE/angle_cosine_delta.cpp
+++ b/src/EXTRA-MOLECULE/angle_cosine_delta.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-MOLECULE/angle_cosine_delta.h b/src/EXTRA-MOLECULE/angle_cosine_delta.h
index f9ec915fa8..b562862da3 100644
--- a/src/EXTRA-MOLECULE/angle_cosine_delta.h
+++ b/src/EXTRA-MOLECULE/angle_cosine_delta.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-MOLECULE/angle_cosine_periodic.cpp b/src/EXTRA-MOLECULE/angle_cosine_periodic.cpp
index 4a7768722f..15d0575f6d 100644
--- a/src/EXTRA-MOLECULE/angle_cosine_periodic.cpp
+++ b/src/EXTRA-MOLECULE/angle_cosine_periodic.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-MOLECULE/angle_cosine_periodic.h b/src/EXTRA-MOLECULE/angle_cosine_periodic.h
index 542147dffe..4e584b4543 100644
--- a/src/EXTRA-MOLECULE/angle_cosine_periodic.h
+++ b/src/EXTRA-MOLECULE/angle_cosine_periodic.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-MOLECULE/angle_cosine_shift.cpp b/src/EXTRA-MOLECULE/angle_cosine_shift.cpp
index 1829537165..ce9b4c4133 100644
--- a/src/EXTRA-MOLECULE/angle_cosine_shift.cpp
+++ b/src/EXTRA-MOLECULE/angle_cosine_shift.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-MOLECULE/angle_cosine_shift.h b/src/EXTRA-MOLECULE/angle_cosine_shift.h
index f52c532bba..fbf6437431 100644
--- a/src/EXTRA-MOLECULE/angle_cosine_shift.h
+++ b/src/EXTRA-MOLECULE/angle_cosine_shift.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-MOLECULE/angle_cosine_shift_exp.cpp b/src/EXTRA-MOLECULE/angle_cosine_shift_exp.cpp
index 43ecc3c692..a411ea3199 100644
--- a/src/EXTRA-MOLECULE/angle_cosine_shift_exp.cpp
+++ b/src/EXTRA-MOLECULE/angle_cosine_shift_exp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-MOLECULE/angle_cosine_shift_exp.h b/src/EXTRA-MOLECULE/angle_cosine_shift_exp.h
index f372d9bc30..c8a99ecdc3 100644
--- a/src/EXTRA-MOLECULE/angle_cosine_shift_exp.h
+++ b/src/EXTRA-MOLECULE/angle_cosine_shift_exp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-MOLECULE/angle_fourier.cpp b/src/EXTRA-MOLECULE/angle_fourier.cpp
index a1248d41db..49b8bdb698 100644
--- a/src/EXTRA-MOLECULE/angle_fourier.cpp
+++ b/src/EXTRA-MOLECULE/angle_fourier.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-MOLECULE/angle_fourier.h b/src/EXTRA-MOLECULE/angle_fourier.h
index 84859fc216..104a5984a6 100644
--- a/src/EXTRA-MOLECULE/angle_fourier.h
+++ b/src/EXTRA-MOLECULE/angle_fourier.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-MOLECULE/angle_fourier_simple.cpp b/src/EXTRA-MOLECULE/angle_fourier_simple.cpp
index 4f76c68281..931b7c1f8f 100644
--- a/src/EXTRA-MOLECULE/angle_fourier_simple.cpp
+++ b/src/EXTRA-MOLECULE/angle_fourier_simple.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-MOLECULE/angle_fourier_simple.h b/src/EXTRA-MOLECULE/angle_fourier_simple.h
index d66f32f13f..49fae85d79 100644
--- a/src/EXTRA-MOLECULE/angle_fourier_simple.h
+++ b/src/EXTRA-MOLECULE/angle_fourier_simple.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-MOLECULE/angle_gaussian.cpp b/src/EXTRA-MOLECULE/angle_gaussian.cpp
index 54c2aa1880..a474195af5 100644
--- a/src/EXTRA-MOLECULE/angle_gaussian.cpp
+++ b/src/EXTRA-MOLECULE/angle_gaussian.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-MOLECULE/angle_gaussian.h b/src/EXTRA-MOLECULE/angle_gaussian.h
index 367a810cf2..305565b032 100644
--- a/src/EXTRA-MOLECULE/angle_gaussian.h
+++ b/src/EXTRA-MOLECULE/angle_gaussian.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-MOLECULE/angle_quartic.cpp b/src/EXTRA-MOLECULE/angle_quartic.cpp
index f88c628fb1..f28e209a77 100644
--- a/src/EXTRA-MOLECULE/angle_quartic.cpp
+++ b/src/EXTRA-MOLECULE/angle_quartic.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-MOLECULE/angle_quartic.h b/src/EXTRA-MOLECULE/angle_quartic.h
index 1253ec2f0f..3f0396f27b 100644
--- a/src/EXTRA-MOLECULE/angle_quartic.h
+++ b/src/EXTRA-MOLECULE/angle_quartic.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-MOLECULE/bond_fene_nm.cpp b/src/EXTRA-MOLECULE/bond_fene_nm.cpp
index 291c9bc465..5451479881 100644
--- a/src/EXTRA-MOLECULE/bond_fene_nm.cpp
+++ b/src/EXTRA-MOLECULE/bond_fene_nm.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-MOLECULE/bond_fene_nm.h b/src/EXTRA-MOLECULE/bond_fene_nm.h
index d68c937aa8..07da20e425 100644
--- a/src/EXTRA-MOLECULE/bond_fene_nm.h
+++ b/src/EXTRA-MOLECULE/bond_fene_nm.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-MOLECULE/bond_gaussian.cpp b/src/EXTRA-MOLECULE/bond_gaussian.cpp
index 76637dbd88..655a5e557f 100644
--- a/src/EXTRA-MOLECULE/bond_gaussian.cpp
+++ b/src/EXTRA-MOLECULE/bond_gaussian.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-MOLECULE/bond_gaussian.h b/src/EXTRA-MOLECULE/bond_gaussian.h
index 17ae23fb5f..7af6f1f4d9 100644
--- a/src/EXTRA-MOLECULE/bond_gaussian.h
+++ b/src/EXTRA-MOLECULE/bond_gaussian.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-MOLECULE/bond_harmonic_shift.cpp b/src/EXTRA-MOLECULE/bond_harmonic_shift.cpp
index da6046f23f..2f8bfbaa08 100644
--- a/src/EXTRA-MOLECULE/bond_harmonic_shift.cpp
+++ b/src/EXTRA-MOLECULE/bond_harmonic_shift.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-MOLECULE/bond_harmonic_shift.h b/src/EXTRA-MOLECULE/bond_harmonic_shift.h
index 0b7d0ab6b8..2df13cee27 100644
--- a/src/EXTRA-MOLECULE/bond_harmonic_shift.h
+++ b/src/EXTRA-MOLECULE/bond_harmonic_shift.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-MOLECULE/bond_harmonic_shift_cut.cpp b/src/EXTRA-MOLECULE/bond_harmonic_shift_cut.cpp
index f6420b0c4a..fedcb95ee8 100644
--- a/src/EXTRA-MOLECULE/bond_harmonic_shift_cut.cpp
+++ b/src/EXTRA-MOLECULE/bond_harmonic_shift_cut.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-MOLECULE/bond_harmonic_shift_cut.h b/src/EXTRA-MOLECULE/bond_harmonic_shift_cut.h
index 74d97143f7..752ac010d9 100644
--- a/src/EXTRA-MOLECULE/bond_harmonic_shift_cut.h
+++ b/src/EXTRA-MOLECULE/bond_harmonic_shift_cut.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-MOLECULE/bond_nonlinear.cpp b/src/EXTRA-MOLECULE/bond_nonlinear.cpp
index e1cac4743f..873c54e917 100644
--- a/src/EXTRA-MOLECULE/bond_nonlinear.cpp
+++ b/src/EXTRA-MOLECULE/bond_nonlinear.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-MOLECULE/bond_nonlinear.h b/src/EXTRA-MOLECULE/bond_nonlinear.h
index ae2f6b6c6c..3023add89d 100644
--- a/src/EXTRA-MOLECULE/bond_nonlinear.h
+++ b/src/EXTRA-MOLECULE/bond_nonlinear.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-MOLECULE/dihedral_cosine_shift_exp.cpp b/src/EXTRA-MOLECULE/dihedral_cosine_shift_exp.cpp
index 419cfe5d3f..7165cde1fd 100644
--- a/src/EXTRA-MOLECULE/dihedral_cosine_shift_exp.cpp
+++ b/src/EXTRA-MOLECULE/dihedral_cosine_shift_exp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-MOLECULE/dihedral_cosine_shift_exp.h b/src/EXTRA-MOLECULE/dihedral_cosine_shift_exp.h
index f45eefdceb..06387d7ef6 100644
--- a/src/EXTRA-MOLECULE/dihedral_cosine_shift_exp.h
+++ b/src/EXTRA-MOLECULE/dihedral_cosine_shift_exp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-MOLECULE/dihedral_fourier.cpp b/src/EXTRA-MOLECULE/dihedral_fourier.cpp
index 4303e67755..84bfba84f6 100644
--- a/src/EXTRA-MOLECULE/dihedral_fourier.cpp
+++ b/src/EXTRA-MOLECULE/dihedral_fourier.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-MOLECULE/dihedral_fourier.h b/src/EXTRA-MOLECULE/dihedral_fourier.h
index 18116af25c..558879a543 100644
--- a/src/EXTRA-MOLECULE/dihedral_fourier.h
+++ b/src/EXTRA-MOLECULE/dihedral_fourier.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-MOLECULE/dihedral_helix.cpp b/src/EXTRA-MOLECULE/dihedral_helix.cpp
index 4bbf8edcf4..059bef74a4 100644
--- a/src/EXTRA-MOLECULE/dihedral_helix.cpp
+++ b/src/EXTRA-MOLECULE/dihedral_helix.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-MOLECULE/dihedral_helix.h b/src/EXTRA-MOLECULE/dihedral_helix.h
index 966696a427..436895c5c3 100644
--- a/src/EXTRA-MOLECULE/dihedral_helix.h
+++ b/src/EXTRA-MOLECULE/dihedral_helix.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-MOLECULE/dihedral_nharmonic.cpp b/src/EXTRA-MOLECULE/dihedral_nharmonic.cpp
index 9e3caa1393..8e4d1033fe 100644
--- a/src/EXTRA-MOLECULE/dihedral_nharmonic.cpp
+++ b/src/EXTRA-MOLECULE/dihedral_nharmonic.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-MOLECULE/dihedral_nharmonic.h b/src/EXTRA-MOLECULE/dihedral_nharmonic.h
index 28dd2e084e..738e98f072 100644
--- a/src/EXTRA-MOLECULE/dihedral_nharmonic.h
+++ b/src/EXTRA-MOLECULE/dihedral_nharmonic.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-MOLECULE/dihedral_quadratic.cpp b/src/EXTRA-MOLECULE/dihedral_quadratic.cpp
index 9b1ae5f9cb..cbe9e3e3a2 100644
--- a/src/EXTRA-MOLECULE/dihedral_quadratic.cpp
+++ b/src/EXTRA-MOLECULE/dihedral_quadratic.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-MOLECULE/dihedral_quadratic.h b/src/EXTRA-MOLECULE/dihedral_quadratic.h
index 7ea7839c1f..90d8c3be6e 100644
--- a/src/EXTRA-MOLECULE/dihedral_quadratic.h
+++ b/src/EXTRA-MOLECULE/dihedral_quadratic.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-MOLECULE/dihedral_spherical.cpp b/src/EXTRA-MOLECULE/dihedral_spherical.cpp
index 9918e92101..c577565792 100644
--- a/src/EXTRA-MOLECULE/dihedral_spherical.cpp
+++ b/src/EXTRA-MOLECULE/dihedral_spherical.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-MOLECULE/dihedral_spherical.h b/src/EXTRA-MOLECULE/dihedral_spherical.h
index 993f12ceb3..3e86933443 100644
--- a/src/EXTRA-MOLECULE/dihedral_spherical.h
+++ b/src/EXTRA-MOLECULE/dihedral_spherical.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-MOLECULE/dihedral_table_cut.cpp b/src/EXTRA-MOLECULE/dihedral_table_cut.cpp
index 5ac3ab6ebb..f978c77350 100644
--- a/src/EXTRA-MOLECULE/dihedral_table_cut.cpp
+++ b/src/EXTRA-MOLECULE/dihedral_table_cut.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-MOLECULE/dihedral_table_cut.h b/src/EXTRA-MOLECULE/dihedral_table_cut.h
index 5bdf0a6922..c53eee1e6c 100644
--- a/src/EXTRA-MOLECULE/dihedral_table_cut.h
+++ b/src/EXTRA-MOLECULE/dihedral_table_cut.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-MOLECULE/improper_cossq.cpp b/src/EXTRA-MOLECULE/improper_cossq.cpp
index ea5bd1b43e..d08c2afebe 100644
--- a/src/EXTRA-MOLECULE/improper_cossq.cpp
+++ b/src/EXTRA-MOLECULE/improper_cossq.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-MOLECULE/improper_cossq.h b/src/EXTRA-MOLECULE/improper_cossq.h
index 854aa3ed05..cc7e94ca5c 100644
--- a/src/EXTRA-MOLECULE/improper_cossq.h
+++ b/src/EXTRA-MOLECULE/improper_cossq.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-MOLECULE/improper_distance.cpp b/src/EXTRA-MOLECULE/improper_distance.cpp
index 189440e318..b16e2cc674 100644
--- a/src/EXTRA-MOLECULE/improper_distance.cpp
+++ b/src/EXTRA-MOLECULE/improper_distance.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-MOLECULE/improper_distance.h b/src/EXTRA-MOLECULE/improper_distance.h
index d814405906..b0bfaea6e6 100644
--- a/src/EXTRA-MOLECULE/improper_distance.h
+++ b/src/EXTRA-MOLECULE/improper_distance.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-MOLECULE/improper_fourier.cpp b/src/EXTRA-MOLECULE/improper_fourier.cpp
index 56200fec8c..58f8677fd6 100644
--- a/src/EXTRA-MOLECULE/improper_fourier.cpp
+++ b/src/EXTRA-MOLECULE/improper_fourier.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-MOLECULE/improper_fourier.h b/src/EXTRA-MOLECULE/improper_fourier.h
index f420c534a2..96354b6818 100644
--- a/src/EXTRA-MOLECULE/improper_fourier.h
+++ b/src/EXTRA-MOLECULE/improper_fourier.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-MOLECULE/improper_ring.cpp b/src/EXTRA-MOLECULE/improper_ring.cpp
index 36de27804b..ce3f16a696 100644
--- a/src/EXTRA-MOLECULE/improper_ring.cpp
+++ b/src/EXTRA-MOLECULE/improper_ring.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-MOLECULE/improper_ring.h b/src/EXTRA-MOLECULE/improper_ring.h
index 3afb5a8d98..db8a681f75 100644
--- a/src/EXTRA-MOLECULE/improper_ring.h
+++ b/src/EXTRA-MOLECULE/improper_ring.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_beck.cpp b/src/EXTRA-PAIR/pair_beck.cpp
index 07c40c2ff0..1fdaf4bf73 100644
--- a/src/EXTRA-PAIR/pair_beck.cpp
+++ b/src/EXTRA-PAIR/pair_beck.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_beck.h b/src/EXTRA-PAIR/pair_beck.h
index cca5f53cde..46d8397821 100644
--- a/src/EXTRA-PAIR/pair_beck.h
+++ b/src/EXTRA-PAIR/pair_beck.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_born_coul_dsf.cpp b/src/EXTRA-PAIR/pair_born_coul_dsf.cpp
index 84bfed6908..c1be749d7b 100644
--- a/src/EXTRA-PAIR/pair_born_coul_dsf.cpp
+++ b/src/EXTRA-PAIR/pair_born_coul_dsf.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_born_coul_dsf.h b/src/EXTRA-PAIR/pair_born_coul_dsf.h
index 8a271dffbc..1215ae011e 100644
--- a/src/EXTRA-PAIR/pair_born_coul_dsf.h
+++ b/src/EXTRA-PAIR/pair_born_coul_dsf.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_born_coul_wolf.cpp b/src/EXTRA-PAIR/pair_born_coul_wolf.cpp
index 54eaed1dc2..e3ebe884e2 100644
--- a/src/EXTRA-PAIR/pair_born_coul_wolf.cpp
+++ b/src/EXTRA-PAIR/pair_born_coul_wolf.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_born_coul_wolf.h b/src/EXTRA-PAIR/pair_born_coul_wolf.h
index 6a1a3e52f3..629a9a6e86 100644
--- a/src/EXTRA-PAIR/pair_born_coul_wolf.h
+++ b/src/EXTRA-PAIR/pair_born_coul_wolf.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_buck_mdf.cpp b/src/EXTRA-PAIR/pair_buck_mdf.cpp
index cea3399ef1..30485ec71d 100644
--- a/src/EXTRA-PAIR/pair_buck_mdf.cpp
+++ b/src/EXTRA-PAIR/pair_buck_mdf.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_buck_mdf.h b/src/EXTRA-PAIR/pair_buck_mdf.h
index 6eddb8c0c3..431a3ae399 100644
--- a/src/EXTRA-PAIR/pair_buck_mdf.h
+++ b/src/EXTRA-PAIR/pair_buck_mdf.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_cosine_squared.cpp b/src/EXTRA-PAIR/pair_cosine_squared.cpp
index 1e61142c0b..fafe0400d5 100644
--- a/src/EXTRA-PAIR/pair_cosine_squared.cpp
+++ b/src/EXTRA-PAIR/pair_cosine_squared.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_cosine_squared.h b/src/EXTRA-PAIR/pair_cosine_squared.h
index 0ae26817bb..65fff657ef 100644
--- a/src/EXTRA-PAIR/pair_cosine_squared.h
+++ b/src/EXTRA-PAIR/pair_cosine_squared.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_coul_cut_global.cpp b/src/EXTRA-PAIR/pair_coul_cut_global.cpp
index 48f726c062..e724a48959 100644
--- a/src/EXTRA-PAIR/pair_coul_cut_global.cpp
+++ b/src/EXTRA-PAIR/pair_coul_cut_global.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_coul_cut_global.h b/src/EXTRA-PAIR/pair_coul_cut_global.h
index d35f7a2c2e..85ccc827dc 100644
--- a/src/EXTRA-PAIR/pair_coul_cut_global.h
+++ b/src/EXTRA-PAIR/pair_coul_cut_global.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_coul_diel.cpp b/src/EXTRA-PAIR/pair_coul_diel.cpp
index fb110eed84..9d7904ba07 100644
--- a/src/EXTRA-PAIR/pair_coul_diel.cpp
+++ b/src/EXTRA-PAIR/pair_coul_diel.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_coul_diel.h b/src/EXTRA-PAIR/pair_coul_diel.h
index a7dbe6a6d7..5b061b38ec 100644
--- a/src/EXTRA-PAIR/pair_coul_diel.h
+++ b/src/EXTRA-PAIR/pair_coul_diel.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_coul_exclude.cpp b/src/EXTRA-PAIR/pair_coul_exclude.cpp
index efd612d1d6..8781f6abf0 100644
--- a/src/EXTRA-PAIR/pair_coul_exclude.cpp
+++ b/src/EXTRA-PAIR/pair_coul_exclude.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_coul_exclude.h b/src/EXTRA-PAIR/pair_coul_exclude.h
index 5d7db1edb0..269748beaf 100644
--- a/src/EXTRA-PAIR/pair_coul_exclude.h
+++ b/src/EXTRA-PAIR/pair_coul_exclude.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_coul_slater_cut.cpp b/src/EXTRA-PAIR/pair_coul_slater_cut.cpp
index eca5d5dd63..4b12e65e3f 100644
--- a/src/EXTRA-PAIR/pair_coul_slater_cut.cpp
+++ b/src/EXTRA-PAIR/pair_coul_slater_cut.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_coul_slater_cut.h b/src/EXTRA-PAIR/pair_coul_slater_cut.h
index b8aaa41e03..015dd5ee33 100644
--- a/src/EXTRA-PAIR/pair_coul_slater_cut.h
+++ b/src/EXTRA-PAIR/pair_coul_slater_cut.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_coul_slater_long.cpp b/src/EXTRA-PAIR/pair_coul_slater_long.cpp
index 6662ae3721..4109309345 100644
--- a/src/EXTRA-PAIR/pair_coul_slater_long.cpp
+++ b/src/EXTRA-PAIR/pair_coul_slater_long.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_coul_slater_long.h b/src/EXTRA-PAIR/pair_coul_slater_long.h
index 7650ce5a92..ef1742ece1 100644
--- a/src/EXTRA-PAIR/pair_coul_slater_long.h
+++ b/src/EXTRA-PAIR/pair_coul_slater_long.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_e3b.cpp b/src/EXTRA-PAIR/pair_e3b.cpp
index 5011cc01e0..30cbf9c158 100644
--- a/src/EXTRA-PAIR/pair_e3b.cpp
+++ b/src/EXTRA-PAIR/pair_e3b.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_e3b.h b/src/EXTRA-PAIR/pair_e3b.h
index e887919ba6..c61bb10798 100644
--- a/src/EXTRA-PAIR/pair_e3b.h
+++ b/src/EXTRA-PAIR/pair_e3b.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_gauss.cpp b/src/EXTRA-PAIR/pair_gauss.cpp
index 70b01dbbc0..1c2bb5f0d6 100644
--- a/src/EXTRA-PAIR/pair_gauss.cpp
+++ b/src/EXTRA-PAIR/pair_gauss.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_gauss.h b/src/EXTRA-PAIR/pair_gauss.h
index a20e810aa6..9bb69f14e2 100644
--- a/src/EXTRA-PAIR/pair_gauss.h
+++ b/src/EXTRA-PAIR/pair_gauss.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_gauss_cut.cpp b/src/EXTRA-PAIR/pair_gauss_cut.cpp
index 99d3675f7b..7e445d728e 100644
--- a/src/EXTRA-PAIR/pair_gauss_cut.cpp
+++ b/src/EXTRA-PAIR/pair_gauss_cut.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_gauss_cut.h b/src/EXTRA-PAIR/pair_gauss_cut.h
index a485c2637f..c3ed3cbbbf 100644
--- a/src/EXTRA-PAIR/pair_gauss_cut.h
+++ b/src/EXTRA-PAIR/pair_gauss_cut.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_harmonic_cut.cpp b/src/EXTRA-PAIR/pair_harmonic_cut.cpp
index 0cd9261aee..84e15b54bb 100644
--- a/src/EXTRA-PAIR/pair_harmonic_cut.cpp
+++ b/src/EXTRA-PAIR/pair_harmonic_cut.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_harmonic_cut.h b/src/EXTRA-PAIR/pair_harmonic_cut.h
index f044faedd0..a8d368cc8c 100644
--- a/src/EXTRA-PAIR/pair_harmonic_cut.h
+++ b/src/EXTRA-PAIR/pair_harmonic_cut.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_lennard_mdf.cpp b/src/EXTRA-PAIR/pair_lennard_mdf.cpp
index 87f89c6780..b97f0ba342 100644
--- a/src/EXTRA-PAIR/pair_lennard_mdf.cpp
+++ b/src/EXTRA-PAIR/pair_lennard_mdf.cpp
@@ -3,7 +3,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_lennard_mdf.h b/src/EXTRA-PAIR/pair_lennard_mdf.h
index 9453def779..1d7e25da3a 100644
--- a/src/EXTRA-PAIR/pair_lennard_mdf.h
+++ b/src/EXTRA-PAIR/pair_lennard_mdf.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_lj96_cut.cpp b/src/EXTRA-PAIR/pair_lj96_cut.cpp
index 778dfbb562..a6ca4bd479 100644
--- a/src/EXTRA-PAIR/pair_lj96_cut.cpp
+++ b/src/EXTRA-PAIR/pair_lj96_cut.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_lj96_cut.h b/src/EXTRA-PAIR/pair_lj96_cut.h
index 243e94bfed..658dbff35f 100644
--- a/src/EXTRA-PAIR/pair_lj96_cut.h
+++ b/src/EXTRA-PAIR/pair_lj96_cut.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_lj_cubic.cpp b/src/EXTRA-PAIR/pair_lj_cubic.cpp
index 31f1d71550..e5d45786ac 100644
--- a/src/EXTRA-PAIR/pair_lj_cubic.cpp
+++ b/src/EXTRA-PAIR/pair_lj_cubic.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_lj_cubic.h b/src/EXTRA-PAIR/pair_lj_cubic.h
index b1f6028589..9f0603ff6c 100644
--- a/src/EXTRA-PAIR/pair_lj_cubic.h
+++ b/src/EXTRA-PAIR/pair_lj_cubic.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_lj_cubic_const.h b/src/EXTRA-PAIR/pair_lj_cubic_const.h
index ce3e578ebc..869fc84116 100644
--- a/src/EXTRA-PAIR/pair_lj_cubic_const.h
+++ b/src/EXTRA-PAIR/pair_lj_cubic_const.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_lj_cut_coul_debye.cpp b/src/EXTRA-PAIR/pair_lj_cut_coul_debye.cpp
index 1c25b4b9c0..84bb909d41 100644
--- a/src/EXTRA-PAIR/pair_lj_cut_coul_debye.cpp
+++ b/src/EXTRA-PAIR/pair_lj_cut_coul_debye.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_lj_cut_coul_debye.h b/src/EXTRA-PAIR/pair_lj_cut_coul_debye.h
index 1845f0d5eb..72301f593e 100644
--- a/src/EXTRA-PAIR/pair_lj_cut_coul_debye.h
+++ b/src/EXTRA-PAIR/pair_lj_cut_coul_debye.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_lj_cut_coul_dsf.cpp b/src/EXTRA-PAIR/pair_lj_cut_coul_dsf.cpp
index 9782844c26..49e1468af1 100644
--- a/src/EXTRA-PAIR/pair_lj_cut_coul_dsf.cpp
+++ b/src/EXTRA-PAIR/pair_lj_cut_coul_dsf.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_lj_cut_coul_dsf.h b/src/EXTRA-PAIR/pair_lj_cut_coul_dsf.h
index 642d32f58a..14ac28097a 100644
--- a/src/EXTRA-PAIR/pair_lj_cut_coul_dsf.h
+++ b/src/EXTRA-PAIR/pair_lj_cut_coul_dsf.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_lj_cut_coul_wolf.cpp b/src/EXTRA-PAIR/pair_lj_cut_coul_wolf.cpp
index aa0875f11c..20f38891ad 100644
--- a/src/EXTRA-PAIR/pair_lj_cut_coul_wolf.cpp
+++ b/src/EXTRA-PAIR/pair_lj_cut_coul_wolf.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_lj_cut_coul_wolf.h b/src/EXTRA-PAIR/pair_lj_cut_coul_wolf.h
index 115d171f27..0fec0470dc 100644
--- a/src/EXTRA-PAIR/pair_lj_cut_coul_wolf.h
+++ b/src/EXTRA-PAIR/pair_lj_cut_coul_wolf.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_lj_expand_coul_long.cpp b/src/EXTRA-PAIR/pair_lj_expand_coul_long.cpp
index a62aabf3a5..6131ad8915 100644
--- a/src/EXTRA-PAIR/pair_lj_expand_coul_long.cpp
+++ b/src/EXTRA-PAIR/pair_lj_expand_coul_long.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_lj_expand_coul_long.h b/src/EXTRA-PAIR/pair_lj_expand_coul_long.h
index 7f8db4570c..567d9bc72b 100644
--- a/src/EXTRA-PAIR/pair_lj_expand_coul_long.h
+++ b/src/EXTRA-PAIR/pair_lj_expand_coul_long.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_lj_gromacs.cpp b/src/EXTRA-PAIR/pair_lj_gromacs.cpp
index c5b23d24d9..4f728b2fbb 100644
--- a/src/EXTRA-PAIR/pair_lj_gromacs.cpp
+++ b/src/EXTRA-PAIR/pair_lj_gromacs.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_lj_gromacs.h b/src/EXTRA-PAIR/pair_lj_gromacs.h
index 3a5b92788e..f210c8c145 100644
--- a/src/EXTRA-PAIR/pair_lj_gromacs.h
+++ b/src/EXTRA-PAIR/pair_lj_gromacs.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_lj_gromacs_coul_gromacs.cpp b/src/EXTRA-PAIR/pair_lj_gromacs_coul_gromacs.cpp
index 71911169cf..e20af2b81f 100644
--- a/src/EXTRA-PAIR/pair_lj_gromacs_coul_gromacs.cpp
+++ b/src/EXTRA-PAIR/pair_lj_gromacs_coul_gromacs.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_lj_gromacs_coul_gromacs.h b/src/EXTRA-PAIR/pair_lj_gromacs_coul_gromacs.h
index d6c002861b..5f2d4dd814 100644
--- a/src/EXTRA-PAIR/pair_lj_gromacs_coul_gromacs.h
+++ b/src/EXTRA-PAIR/pair_lj_gromacs_coul_gromacs.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_lj_mdf.cpp b/src/EXTRA-PAIR/pair_lj_mdf.cpp
index eb435e3c65..091c49152c 100644
--- a/src/EXTRA-PAIR/pair_lj_mdf.cpp
+++ b/src/EXTRA-PAIR/pair_lj_mdf.cpp
@@ -3,7 +3,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_lj_mdf.h b/src/EXTRA-PAIR/pair_lj_mdf.h
index dbf35292a7..f723fe0875 100644
--- a/src/EXTRA-PAIR/pair_lj_mdf.h
+++ b/src/EXTRA-PAIR/pair_lj_mdf.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_lj_relres.cpp b/src/EXTRA-PAIR/pair_lj_relres.cpp
index 5d1ed4fdf0..7d378fbe88 100644
--- a/src/EXTRA-PAIR/pair_lj_relres.cpp
+++ b/src/EXTRA-PAIR/pair_lj_relres.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_lj_relres.h b/src/EXTRA-PAIR/pair_lj_relres.h
index 9851b13ae6..572e42b032 100644
--- a/src/EXTRA-PAIR/pair_lj_relres.h
+++ b/src/EXTRA-PAIR/pair_lj_relres.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_lj_smooth.cpp b/src/EXTRA-PAIR/pair_lj_smooth.cpp
index 5346a39e62..5092951dd3 100644
--- a/src/EXTRA-PAIR/pair_lj_smooth.cpp
+++ b/src/EXTRA-PAIR/pair_lj_smooth.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_lj_smooth.h b/src/EXTRA-PAIR/pair_lj_smooth.h
index 0212ef812c..fde28a4179 100644
--- a/src/EXTRA-PAIR/pair_lj_smooth.h
+++ b/src/EXTRA-PAIR/pair_lj_smooth.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_lj_smooth_linear.cpp b/src/EXTRA-PAIR/pair_lj_smooth_linear.cpp
index 7454a2f90c..a1b847340f 100644
--- a/src/EXTRA-PAIR/pair_lj_smooth_linear.cpp
+++ b/src/EXTRA-PAIR/pair_lj_smooth_linear.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_lj_smooth_linear.h b/src/EXTRA-PAIR/pair_lj_smooth_linear.h
index 6948933496..b1e039e7b6 100644
--- a/src/EXTRA-PAIR/pair_lj_smooth_linear.h
+++ b/src/EXTRA-PAIR/pair_lj_smooth_linear.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_mie_cut.cpp b/src/EXTRA-PAIR/pair_mie_cut.cpp
index dff41ce81b..9548fa5f66 100644
--- a/src/EXTRA-PAIR/pair_mie_cut.cpp
+++ b/src/EXTRA-PAIR/pair_mie_cut.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_mie_cut.h b/src/EXTRA-PAIR/pair_mie_cut.h
index 68a712d738..39ea15d99b 100644
--- a/src/EXTRA-PAIR/pair_mie_cut.h
+++ b/src/EXTRA-PAIR/pair_mie_cut.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_momb.cpp b/src/EXTRA-PAIR/pair_momb.cpp
index 2adb206308..3b5e5f15a3 100644
--- a/src/EXTRA-PAIR/pair_momb.cpp
+++ b/src/EXTRA-PAIR/pair_momb.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_momb.h b/src/EXTRA-PAIR/pair_momb.h
index 0f6d535f6d..3a87b0a636 100644
--- a/src/EXTRA-PAIR/pair_momb.h
+++ b/src/EXTRA-PAIR/pair_momb.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_morse_smooth_linear.cpp b/src/EXTRA-PAIR/pair_morse_smooth_linear.cpp
index 59949a7aed..2cbcf29a66 100644
--- a/src/EXTRA-PAIR/pair_morse_smooth_linear.cpp
+++ b/src/EXTRA-PAIR/pair_morse_smooth_linear.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_morse_smooth_linear.h b/src/EXTRA-PAIR/pair_morse_smooth_linear.h
index b2c10f0e18..22bc2ddf96 100644
--- a/src/EXTRA-PAIR/pair_morse_smooth_linear.h
+++ b/src/EXTRA-PAIR/pair_morse_smooth_linear.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_nm_cut.cpp b/src/EXTRA-PAIR/pair_nm_cut.cpp
index 66762869ea..9a39c091b9 100644
--- a/src/EXTRA-PAIR/pair_nm_cut.cpp
+++ b/src/EXTRA-PAIR/pair_nm_cut.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_nm_cut.h b/src/EXTRA-PAIR/pair_nm_cut.h
index 14078a81a4..ab91747252 100644
--- a/src/EXTRA-PAIR/pair_nm_cut.h
+++ b/src/EXTRA-PAIR/pair_nm_cut.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_nm_cut_coul_cut.cpp b/src/EXTRA-PAIR/pair_nm_cut_coul_cut.cpp
index d9cfbf1525..569fba970f 100644
--- a/src/EXTRA-PAIR/pair_nm_cut_coul_cut.cpp
+++ b/src/EXTRA-PAIR/pair_nm_cut_coul_cut.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_nm_cut_coul_cut.h b/src/EXTRA-PAIR/pair_nm_cut_coul_cut.h
index 9ae33df593..ff51920c63 100644
--- a/src/EXTRA-PAIR/pair_nm_cut_coul_cut.h
+++ b/src/EXTRA-PAIR/pair_nm_cut_coul_cut.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_nm_cut_coul_long.cpp b/src/EXTRA-PAIR/pair_nm_cut_coul_long.cpp
index 66f4e53ab2..464e647227 100644
--- a/src/EXTRA-PAIR/pair_nm_cut_coul_long.cpp
+++ b/src/EXTRA-PAIR/pair_nm_cut_coul_long.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_nm_cut_coul_long.h b/src/EXTRA-PAIR/pair_nm_cut_coul_long.h
index f9b7a434ba..1e1d61ff90 100644
--- a/src/EXTRA-PAIR/pair_nm_cut_coul_long.h
+++ b/src/EXTRA-PAIR/pair_nm_cut_coul_long.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_nm_cut_split.cpp b/src/EXTRA-PAIR/pair_nm_cut_split.cpp
index 45323b931c..183420972c 100644
--- a/src/EXTRA-PAIR/pair_nm_cut_split.cpp
+++ b/src/EXTRA-PAIR/pair_nm_cut_split.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_nm_cut_split.h b/src/EXTRA-PAIR/pair_nm_cut_split.h
index 4f548a5118..b2615b22b1 100644
--- a/src/EXTRA-PAIR/pair_nm_cut_split.h
+++ b/src/EXTRA-PAIR/pair_nm_cut_split.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_ufm.cpp b/src/EXTRA-PAIR/pair_ufm.cpp
index c2f7e25227..e45b0814b3 100644
--- a/src/EXTRA-PAIR/pair_ufm.cpp
+++ b/src/EXTRA-PAIR/pair_ufm.cpp
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_ufm.h b/src/EXTRA-PAIR/pair_ufm.h
index 24f9c9dd2f..e22700e06a 100644
--- a/src/EXTRA-PAIR/pair_ufm.h
+++ b/src/EXTRA-PAIR/pair_ufm.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_wf_cut.cpp b/src/EXTRA-PAIR/pair_wf_cut.cpp
index b25e519bcf..199302be7c 100644
--- a/src/EXTRA-PAIR/pair_wf_cut.cpp
+++ b/src/EXTRA-PAIR/pair_wf_cut.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/EXTRA-PAIR/pair_wf_cut.h b/src/EXTRA-PAIR/pair_wf_cut.h
index 15d02448ed..4488ca0a0f 100644
--- a/src/EXTRA-PAIR/pair_wf_cut.h
+++ b/src/EXTRA-PAIR/pair_wf_cut.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/FEP/compute_fep.cpp b/src/FEP/compute_fep.cpp
index 7a813018ad..bb11a64f54 100644
--- a/src/FEP/compute_fep.cpp
+++ b/src/FEP/compute_fep.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/FEP/compute_fep.h b/src/FEP/compute_fep.h
index c586dae341..ef25cb2ccb 100644
--- a/src/FEP/compute_fep.h
+++ b/src/FEP/compute_fep.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/FEP/compute_fep_ta.cpp b/src/FEP/compute_fep_ta.cpp
index 9ab848f6db..9782835945 100644
--- a/src/FEP/compute_fep_ta.cpp
+++ b/src/FEP/compute_fep_ta.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/FEP/compute_fep_ta.h b/src/FEP/compute_fep_ta.h
index ccbabc6295..5b5891660e 100644
--- a/src/FEP/compute_fep_ta.h
+++ b/src/FEP/compute_fep_ta.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/FEP/fix_adapt_fep.cpp b/src/FEP/fix_adapt_fep.cpp
index ed525d1ba9..64ce4dfd36 100644
--- a/src/FEP/fix_adapt_fep.cpp
+++ b/src/FEP/fix_adapt_fep.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/FEP/fix_adapt_fep.h b/src/FEP/fix_adapt_fep.h
index ca0255962c..07bfa445b1 100644
--- a/src/FEP/fix_adapt_fep.h
+++ b/src/FEP/fix_adapt_fep.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/FEP/pair_coul_cut_soft.cpp b/src/FEP/pair_coul_cut_soft.cpp
index 493ddbf3e8..df4d19fc41 100644
--- a/src/FEP/pair_coul_cut_soft.cpp
+++ b/src/FEP/pair_coul_cut_soft.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/FEP/pair_coul_cut_soft.h b/src/FEP/pair_coul_cut_soft.h
index e327074f21..1454e70d61 100644
--- a/src/FEP/pair_coul_cut_soft.h
+++ b/src/FEP/pair_coul_cut_soft.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/FEP/pair_coul_long_soft.cpp b/src/FEP/pair_coul_long_soft.cpp
index 03a0fbcbb6..1607f44b3d 100644
--- a/src/FEP/pair_coul_long_soft.cpp
+++ b/src/FEP/pair_coul_long_soft.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/FEP/pair_coul_long_soft.h b/src/FEP/pair_coul_long_soft.h
index c5469148ad..e81bfa1fce 100644
--- a/src/FEP/pair_coul_long_soft.h
+++ b/src/FEP/pair_coul_long_soft.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/FEP/pair_lj_charmm_coul_long_soft.cpp b/src/FEP/pair_lj_charmm_coul_long_soft.cpp
index 119c545579..17b181ca18 100644
--- a/src/FEP/pair_lj_charmm_coul_long_soft.cpp
+++ b/src/FEP/pair_lj_charmm_coul_long_soft.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/FEP/pair_lj_charmm_coul_long_soft.h b/src/FEP/pair_lj_charmm_coul_long_soft.h
index e1fab23fbf..90424d4b2d 100644
--- a/src/FEP/pair_lj_charmm_coul_long_soft.h
+++ b/src/FEP/pair_lj_charmm_coul_long_soft.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/FEP/pair_lj_class2_coul_cut_soft.cpp b/src/FEP/pair_lj_class2_coul_cut_soft.cpp
index 2854062641..5dc8141190 100644
--- a/src/FEP/pair_lj_class2_coul_cut_soft.cpp
+++ b/src/FEP/pair_lj_class2_coul_cut_soft.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/FEP/pair_lj_class2_coul_cut_soft.h b/src/FEP/pair_lj_class2_coul_cut_soft.h
index db8b76d443..79b372a99d 100644
--- a/src/FEP/pair_lj_class2_coul_cut_soft.h
+++ b/src/FEP/pair_lj_class2_coul_cut_soft.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/FEP/pair_lj_class2_coul_long_soft.cpp b/src/FEP/pair_lj_class2_coul_long_soft.cpp
index db01dedea6..40aea52436 100644
--- a/src/FEP/pair_lj_class2_coul_long_soft.cpp
+++ b/src/FEP/pair_lj_class2_coul_long_soft.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/FEP/pair_lj_class2_coul_long_soft.h b/src/FEP/pair_lj_class2_coul_long_soft.h
index f125d02f27..a40b1c33af 100644
--- a/src/FEP/pair_lj_class2_coul_long_soft.h
+++ b/src/FEP/pair_lj_class2_coul_long_soft.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/FEP/pair_lj_class2_soft.cpp b/src/FEP/pair_lj_class2_soft.cpp
index e43c02a50d..79d2f19da6 100644
--- a/src/FEP/pair_lj_class2_soft.cpp
+++ b/src/FEP/pair_lj_class2_soft.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/FEP/pair_lj_class2_soft.h b/src/FEP/pair_lj_class2_soft.h
index 75fff9107a..df0207f52a 100644
--- a/src/FEP/pair_lj_class2_soft.h
+++ b/src/FEP/pair_lj_class2_soft.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
    certain rights in this software.  This software is distributed under
diff --git a/src/FEP/pair_lj_cut_coul_cut_soft.cpp b/src/FEP/pair_lj_cut_coul_cut_soft.cpp
index b6b9063d0f..1405a18cf1 100644
--- a/src/FEP/pair_lj_cut_coul_cut_soft.cpp
+++ b/src/FEP/pair_lj_cut_coul_cut_soft.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/FEP/pair_lj_cut_coul_cut_soft.h b/src/FEP/pair_lj_cut_coul_cut_soft.h
index 0e621faf29..c04c018d81 100644
--- a/src/FEP/pair_lj_cut_coul_cut_soft.h
+++ b/src/FEP/pair_lj_cut_coul_cut_soft.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/FEP/pair_lj_cut_coul_long_soft.cpp b/src/FEP/pair_lj_cut_coul_long_soft.cpp
index d3e0ca8a88..7480a3a2d8 100644
--- a/src/FEP/pair_lj_cut_coul_long_soft.cpp
+++ b/src/FEP/pair_lj_cut_coul_long_soft.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/FEP/pair_lj_cut_coul_long_soft.h b/src/FEP/pair_lj_cut_coul_long_soft.h
index cc5c39dabe..cc070e2ead 100644
--- a/src/FEP/pair_lj_cut_coul_long_soft.h
+++ b/src/FEP/pair_lj_cut_coul_long_soft.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/FEP/pair_lj_cut_soft.cpp b/src/FEP/pair_lj_cut_soft.cpp
index 8cf61f013c..0cdbb559ec 100644
--- a/src/FEP/pair_lj_cut_soft.cpp
+++ b/src/FEP/pair_lj_cut_soft.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/FEP/pair_lj_cut_soft.h b/src/FEP/pair_lj_cut_soft.h
index 77e4fc09a2..b37774146e 100644
--- a/src/FEP/pair_lj_cut_soft.h
+++ b/src/FEP/pair_lj_cut_soft.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/FEP/pair_lj_cut_tip4p_long_soft.cpp b/src/FEP/pair_lj_cut_tip4p_long_soft.cpp
index 3cd374b1e4..389095f247 100644
--- a/src/FEP/pair_lj_cut_tip4p_long_soft.cpp
+++ b/src/FEP/pair_lj_cut_tip4p_long_soft.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/FEP/pair_lj_cut_tip4p_long_soft.h b/src/FEP/pair_lj_cut_tip4p_long_soft.h
index 47e6fc5959..3d54376a20 100644
--- a/src/FEP/pair_lj_cut_tip4p_long_soft.h
+++ b/src/FEP/pair_lj_cut_tip4p_long_soft.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/FEP/pair_morse_soft.cpp b/src/FEP/pair_morse_soft.cpp
index 56c63d758d..d9be7e136d 100644
--- a/src/FEP/pair_morse_soft.cpp
+++ b/src/FEP/pair_morse_soft.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/FEP/pair_morse_soft.h b/src/FEP/pair_morse_soft.h
index b471938231..0c12fbafde 100644
--- a/src/FEP/pair_morse_soft.h
+++ b/src/FEP/pair_morse_soft.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/FEP/pair_tip4p_long_soft.cpp b/src/FEP/pair_tip4p_long_soft.cpp
index 5a04e29a5a..7d349ebf7a 100644
--- a/src/FEP/pair_tip4p_long_soft.cpp
+++ b/src/FEP/pair_tip4p_long_soft.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/FEP/pair_tip4p_long_soft.h b/src/FEP/pair_tip4p_long_soft.h
index 06916d00f1..af30d77b05 100644
--- a/src/FEP/pair_tip4p_long_soft.h
+++ b/src/FEP/pair_tip4p_long_soft.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/fix_gpu.cpp b/src/GPU/fix_gpu.cpp
index 3ca57133a9..1398dbd816 100644
--- a/src/GPU/fix_gpu.cpp
+++ b/src/GPU/fix_gpu.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/fix_gpu.h b/src/GPU/fix_gpu.h
index 9df789f6e5..4e5bc38f1e 100644
--- a/src/GPU/fix_gpu.h
+++ b/src/GPU/fix_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/fix_nh_gpu.cpp b/src/GPU/fix_nh_gpu.cpp
index 53999fe52c..9d4fbcc668 100644
--- a/src/GPU/fix_nh_gpu.cpp
+++ b/src/GPU/fix_nh_gpu.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/fix_nh_gpu.h b/src/GPU/fix_nh_gpu.h
index b7d61ca1e1..f3e35a2e61 100644
--- a/src/GPU/fix_nh_gpu.h
+++ b/src/GPU/fix_nh_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/fix_npt_gpu.cpp b/src/GPU/fix_npt_gpu.cpp
index 94907678e8..8f2d04d5ed 100644
--- a/src/GPU/fix_npt_gpu.cpp
+++ b/src/GPU/fix_npt_gpu.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/fix_npt_gpu.h b/src/GPU/fix_npt_gpu.h
index aa35396422..805c90e5a7 100644
--- a/src/GPU/fix_npt_gpu.h
+++ b/src/GPU/fix_npt_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/fix_nve_asphere_gpu.cpp b/src/GPU/fix_nve_asphere_gpu.cpp
index 1139c56272..922d40b7a1 100644
--- a/src/GPU/fix_nve_asphere_gpu.cpp
+++ b/src/GPU/fix_nve_asphere_gpu.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/fix_nve_asphere_gpu.h b/src/GPU/fix_nve_asphere_gpu.h
index f8ea6b3a5b..3d38d31303 100644
--- a/src/GPU/fix_nve_asphere_gpu.h
+++ b/src/GPU/fix_nve_asphere_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/fix_nve_gpu.cpp b/src/GPU/fix_nve_gpu.cpp
index 9392953398..19d6f572a2 100644
--- a/src/GPU/fix_nve_gpu.cpp
+++ b/src/GPU/fix_nve_gpu.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/fix_nve_gpu.h b/src/GPU/fix_nve_gpu.h
index f41f4f3dd6..f6136f1fd5 100644
--- a/src/GPU/fix_nve_gpu.h
+++ b/src/GPU/fix_nve_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/fix_nvt_gpu.cpp b/src/GPU/fix_nvt_gpu.cpp
index c1d23090d5..6b1254e8da 100644
--- a/src/GPU/fix_nvt_gpu.cpp
+++ b/src/GPU/fix_nvt_gpu.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/fix_nvt_gpu.h b/src/GPU/fix_nvt_gpu.h
index 96cca54148..1a2817493d 100644
--- a/src/GPU/fix_nvt_gpu.h
+++ b/src/GPU/fix_nvt_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/gpu_extra.h b/src/GPU/gpu_extra.h
index 1ed9e8c45b..662bfb7b84 100644
--- a/src/GPU/gpu_extra.h
+++ b/src/GPU/gpu_extra.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_beck_gpu.cpp b/src/GPU/pair_beck_gpu.cpp
index 1c95becba7..3c21a99105 100644
--- a/src/GPU/pair_beck_gpu.cpp
+++ b/src/GPU/pair_beck_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_beck_gpu.h b/src/GPU/pair_beck_gpu.h
index b7ca8b2524..97587fdb7a 100644
--- a/src/GPU/pair_beck_gpu.h
+++ b/src/GPU/pair_beck_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_born_coul_long_cs_gpu.cpp b/src/GPU/pair_born_coul_long_cs_gpu.cpp
index 5b414a5b07..61618ede71 100644
--- a/src/GPU/pair_born_coul_long_cs_gpu.cpp
+++ b/src/GPU/pair_born_coul_long_cs_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_born_coul_long_cs_gpu.h b/src/GPU/pair_born_coul_long_cs_gpu.h
index 443cfb7439..bd9ee6be4e 100644
--- a/src/GPU/pair_born_coul_long_cs_gpu.h
+++ b/src/GPU/pair_born_coul_long_cs_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_born_coul_long_gpu.cpp b/src/GPU/pair_born_coul_long_gpu.cpp
index 1cafc55213..ba950aca44 100644
--- a/src/GPU/pair_born_coul_long_gpu.cpp
+++ b/src/GPU/pair_born_coul_long_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_born_coul_long_gpu.h b/src/GPU/pair_born_coul_long_gpu.h
index 09934474f3..013aad6d3a 100644
--- a/src/GPU/pair_born_coul_long_gpu.h
+++ b/src/GPU/pair_born_coul_long_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_born_coul_wolf_cs_gpu.cpp b/src/GPU/pair_born_coul_wolf_cs_gpu.cpp
index 4493ec18cc..214a9575be 100644
--- a/src/GPU/pair_born_coul_wolf_cs_gpu.cpp
+++ b/src/GPU/pair_born_coul_wolf_cs_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_born_coul_wolf_cs_gpu.h b/src/GPU/pair_born_coul_wolf_cs_gpu.h
index df45f9be24..cb11d0f35b 100644
--- a/src/GPU/pair_born_coul_wolf_cs_gpu.h
+++ b/src/GPU/pair_born_coul_wolf_cs_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_born_coul_wolf_gpu.cpp b/src/GPU/pair_born_coul_wolf_gpu.cpp
index 16dbd93812..02a671adc9 100644
--- a/src/GPU/pair_born_coul_wolf_gpu.cpp
+++ b/src/GPU/pair_born_coul_wolf_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_born_coul_wolf_gpu.h b/src/GPU/pair_born_coul_wolf_gpu.h
index 6e35a8aec0..650c9d8afc 100644
--- a/src/GPU/pair_born_coul_wolf_gpu.h
+++ b/src/GPU/pair_born_coul_wolf_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_born_gpu.cpp b/src/GPU/pair_born_gpu.cpp
index 3ff08858bb..905278cdb7 100644
--- a/src/GPU/pair_born_gpu.cpp
+++ b/src/GPU/pair_born_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_born_gpu.h b/src/GPU/pair_born_gpu.h
index 1e7760a57e..33a53effe8 100644
--- a/src/GPU/pair_born_gpu.h
+++ b/src/GPU/pair_born_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_buck_coul_cut_gpu.cpp b/src/GPU/pair_buck_coul_cut_gpu.cpp
index c972fbfc78..125ffbfbbd 100644
--- a/src/GPU/pair_buck_coul_cut_gpu.cpp
+++ b/src/GPU/pair_buck_coul_cut_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_buck_coul_cut_gpu.h b/src/GPU/pair_buck_coul_cut_gpu.h
index d55d336802..3394c15bfd 100644
--- a/src/GPU/pair_buck_coul_cut_gpu.h
+++ b/src/GPU/pair_buck_coul_cut_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_buck_coul_long_gpu.cpp b/src/GPU/pair_buck_coul_long_gpu.cpp
index 6de1e8480b..a0bb455ad2 100644
--- a/src/GPU/pair_buck_coul_long_gpu.cpp
+++ b/src/GPU/pair_buck_coul_long_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_buck_coul_long_gpu.h b/src/GPU/pair_buck_coul_long_gpu.h
index c52fb95797..da3d54f023 100644
--- a/src/GPU/pair_buck_coul_long_gpu.h
+++ b/src/GPU/pair_buck_coul_long_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_buck_gpu.cpp b/src/GPU/pair_buck_gpu.cpp
index da07af8eff..d6dcdf30bc 100644
--- a/src/GPU/pair_buck_gpu.cpp
+++ b/src/GPU/pair_buck_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_buck_gpu.h b/src/GPU/pair_buck_gpu.h
index 9241575abf..ce36cceee8 100644
--- a/src/GPU/pair_buck_gpu.h
+++ b/src/GPU/pair_buck_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_colloid_gpu.cpp b/src/GPU/pair_colloid_gpu.cpp
index a21094dd80..c0e85907bb 100644
--- a/src/GPU/pair_colloid_gpu.cpp
+++ b/src/GPU/pair_colloid_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_colloid_gpu.h b/src/GPU/pair_colloid_gpu.h
index ebe5b08670..08ed4cbe4d 100644
--- a/src/GPU/pair_colloid_gpu.h
+++ b/src/GPU/pair_colloid_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_coul_cut_gpu.cpp b/src/GPU/pair_coul_cut_gpu.cpp
index 188b0c85a9..d48ee1cb7b 100644
--- a/src/GPU/pair_coul_cut_gpu.cpp
+++ b/src/GPU/pair_coul_cut_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_coul_cut_gpu.h b/src/GPU/pair_coul_cut_gpu.h
index 992c16095f..f67b847a21 100644
--- a/src/GPU/pair_coul_cut_gpu.h
+++ b/src/GPU/pair_coul_cut_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_coul_debye_gpu.cpp b/src/GPU/pair_coul_debye_gpu.cpp
index 4b070f2b6e..ed9781c016 100644
--- a/src/GPU/pair_coul_debye_gpu.cpp
+++ b/src/GPU/pair_coul_debye_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_coul_debye_gpu.h b/src/GPU/pair_coul_debye_gpu.h
index d587d82ba2..9ed9144e7d 100644
--- a/src/GPU/pair_coul_debye_gpu.h
+++ b/src/GPU/pair_coul_debye_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_coul_dsf_gpu.cpp b/src/GPU/pair_coul_dsf_gpu.cpp
index d6453c6160..a4837ed8cb 100644
--- a/src/GPU/pair_coul_dsf_gpu.cpp
+++ b/src/GPU/pair_coul_dsf_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_coul_dsf_gpu.h b/src/GPU/pair_coul_dsf_gpu.h
index a7ddcf9254..17dc9ec336 100644
--- a/src/GPU/pair_coul_dsf_gpu.h
+++ b/src/GPU/pair_coul_dsf_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_coul_long_cs_gpu.cpp b/src/GPU/pair_coul_long_cs_gpu.cpp
index f4a12d051a..0e1a80a8a7 100644
--- a/src/GPU/pair_coul_long_cs_gpu.cpp
+++ b/src/GPU/pair_coul_long_cs_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_coul_long_cs_gpu.h b/src/GPU/pair_coul_long_cs_gpu.h
index 71180d61ab..338e00412d 100644
--- a/src/GPU/pair_coul_long_cs_gpu.h
+++ b/src/GPU/pair_coul_long_cs_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_coul_long_gpu.cpp b/src/GPU/pair_coul_long_gpu.cpp
index fefc2c768d..d8ce12ea85 100644
--- a/src/GPU/pair_coul_long_gpu.cpp
+++ b/src/GPU/pair_coul_long_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_coul_long_gpu.h b/src/GPU/pair_coul_long_gpu.h
index b0eb0e83b1..cd73e3daf6 100644
--- a/src/GPU/pair_coul_long_gpu.h
+++ b/src/GPU/pair_coul_long_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_dpd_gpu.cpp b/src/GPU/pair_dpd_gpu.cpp
index ffc05cc0d0..79fd3f1345 100644
--- a/src/GPU/pair_dpd_gpu.cpp
+++ b/src/GPU/pair_dpd_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_dpd_gpu.h b/src/GPU/pair_dpd_gpu.h
index 02819f35df..80e1ceb6f5 100644
--- a/src/GPU/pair_dpd_gpu.h
+++ b/src/GPU/pair_dpd_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_dpd_tstat_gpu.cpp b/src/GPU/pair_dpd_tstat_gpu.cpp
index c949c9a9aa..49dacf3f1e 100644
--- a/src/GPU/pair_dpd_tstat_gpu.cpp
+++ b/src/GPU/pair_dpd_tstat_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_dpd_tstat_gpu.h b/src/GPU/pair_dpd_tstat_gpu.h
index ff05dc740a..472600f07a 100644
--- a/src/GPU/pair_dpd_tstat_gpu.h
+++ b/src/GPU/pair_dpd_tstat_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_eam_alloy_gpu.cpp b/src/GPU/pair_eam_alloy_gpu.cpp
index 65fc0fcdfb..71e41eb53e 100644
--- a/src/GPU/pair_eam_alloy_gpu.cpp
+++ b/src/GPU/pair_eam_alloy_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_eam_alloy_gpu.h b/src/GPU/pair_eam_alloy_gpu.h
index a0c562753a..1067854487 100644
--- a/src/GPU/pair_eam_alloy_gpu.h
+++ b/src/GPU/pair_eam_alloy_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_eam_fs_gpu.cpp b/src/GPU/pair_eam_fs_gpu.cpp
index ed8ce0c78b..ff234cfa60 100644
--- a/src/GPU/pair_eam_fs_gpu.cpp
+++ b/src/GPU/pair_eam_fs_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_eam_fs_gpu.h b/src/GPU/pair_eam_fs_gpu.h
index 9f7952406b..052c9c1f4a 100644
--- a/src/GPU/pair_eam_fs_gpu.h
+++ b/src/GPU/pair_eam_fs_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_eam_gpu.cpp b/src/GPU/pair_eam_gpu.cpp
index 1ef3a0a3a8..17af6cfb22 100644
--- a/src/GPU/pair_eam_gpu.cpp
+++ b/src/GPU/pair_eam_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_eam_gpu.h b/src/GPU/pair_eam_gpu.h
index cf7a165e4a..8cf99ad6b2 100644
--- a/src/GPU/pair_eam_gpu.h
+++ b/src/GPU/pair_eam_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_gauss_gpu.cpp b/src/GPU/pair_gauss_gpu.cpp
index 3843616445..17b9e9a650 100644
--- a/src/GPU/pair_gauss_gpu.cpp
+++ b/src/GPU/pair_gauss_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_gauss_gpu.h b/src/GPU/pair_gauss_gpu.h
index 76f14f6e9d..a8be57405d 100644
--- a/src/GPU/pair_gauss_gpu.h
+++ b/src/GPU/pair_gauss_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_gayberne_gpu.cpp b/src/GPU/pair_gayberne_gpu.cpp
index 1d954bb66d..5f12b1eaf4 100644
--- a/src/GPU/pair_gayberne_gpu.cpp
+++ b/src/GPU/pair_gayberne_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_gayberne_gpu.h b/src/GPU/pair_gayberne_gpu.h
index 84defb9200..89d21b9046 100644
--- a/src/GPU/pair_gayberne_gpu.h
+++ b/src/GPU/pair_gayberne_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_lj96_cut_gpu.cpp b/src/GPU/pair_lj96_cut_gpu.cpp
index c0dc11f403..5b1dd47340 100644
--- a/src/GPU/pair_lj96_cut_gpu.cpp
+++ b/src/GPU/pair_lj96_cut_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_lj96_cut_gpu.h b/src/GPU/pair_lj96_cut_gpu.h
index 5f83dcb972..9e93c2096e 100644
--- a/src/GPU/pair_lj96_cut_gpu.h
+++ b/src/GPU/pair_lj96_cut_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_lj_charmm_coul_charmm_gpu.cpp b/src/GPU/pair_lj_charmm_coul_charmm_gpu.cpp
index 7f15ad1c48..d894d6acf1 100644
--- a/src/GPU/pair_lj_charmm_coul_charmm_gpu.cpp
+++ b/src/GPU/pair_lj_charmm_coul_charmm_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_lj_charmm_coul_charmm_gpu.h b/src/GPU/pair_lj_charmm_coul_charmm_gpu.h
index eaaeb9392d..64a1792de9 100644
--- a/src/GPU/pair_lj_charmm_coul_charmm_gpu.h
+++ b/src/GPU/pair_lj_charmm_coul_charmm_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_lj_charmm_coul_long_gpu.cpp b/src/GPU/pair_lj_charmm_coul_long_gpu.cpp
index 9f0cac9f98..997922aa25 100644
--- a/src/GPU/pair_lj_charmm_coul_long_gpu.cpp
+++ b/src/GPU/pair_lj_charmm_coul_long_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_lj_charmm_coul_long_gpu.h b/src/GPU/pair_lj_charmm_coul_long_gpu.h
index 7eeb7dfd84..4101050560 100644
--- a/src/GPU/pair_lj_charmm_coul_long_gpu.h
+++ b/src/GPU/pair_lj_charmm_coul_long_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_lj_class2_coul_long_gpu.cpp b/src/GPU/pair_lj_class2_coul_long_gpu.cpp
index 5efad208c0..c27abfd75f 100644
--- a/src/GPU/pair_lj_class2_coul_long_gpu.cpp
+++ b/src/GPU/pair_lj_class2_coul_long_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_lj_class2_coul_long_gpu.h b/src/GPU/pair_lj_class2_coul_long_gpu.h
index ffb168a877..8d80edbfd3 100644
--- a/src/GPU/pair_lj_class2_coul_long_gpu.h
+++ b/src/GPU/pair_lj_class2_coul_long_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_lj_class2_gpu.cpp b/src/GPU/pair_lj_class2_gpu.cpp
index 73ad42f5a5..7d7edb773d 100644
--- a/src/GPU/pair_lj_class2_gpu.cpp
+++ b/src/GPU/pair_lj_class2_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_lj_class2_gpu.h b/src/GPU/pair_lj_class2_gpu.h
index f7016d078e..37581a9ac3 100644
--- a/src/GPU/pair_lj_class2_gpu.h
+++ b/src/GPU/pair_lj_class2_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_lj_cubic_gpu.cpp b/src/GPU/pair_lj_cubic_gpu.cpp
index 1f8c5a251d..4a1316a00a 100644
--- a/src/GPU/pair_lj_cubic_gpu.cpp
+++ b/src/GPU/pair_lj_cubic_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_lj_cubic_gpu.h b/src/GPU/pair_lj_cubic_gpu.h
index 26489b9f05..e29d16aa31 100644
--- a/src/GPU/pair_lj_cubic_gpu.h
+++ b/src/GPU/pair_lj_cubic_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_lj_cut_coul_cut_gpu.cpp b/src/GPU/pair_lj_cut_coul_cut_gpu.cpp
index 600afe2d5c..7bae62ff02 100644
--- a/src/GPU/pair_lj_cut_coul_cut_gpu.cpp
+++ b/src/GPU/pair_lj_cut_coul_cut_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_lj_cut_coul_cut_gpu.h b/src/GPU/pair_lj_cut_coul_cut_gpu.h
index c04cbb22cb..648c0c7bbf 100644
--- a/src/GPU/pair_lj_cut_coul_cut_gpu.h
+++ b/src/GPU/pair_lj_cut_coul_cut_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_lj_cut_coul_debye_gpu.cpp b/src/GPU/pair_lj_cut_coul_debye_gpu.cpp
index 819245ca0b..9c598a7572 100644
--- a/src/GPU/pair_lj_cut_coul_debye_gpu.cpp
+++ b/src/GPU/pair_lj_cut_coul_debye_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_lj_cut_coul_debye_gpu.h b/src/GPU/pair_lj_cut_coul_debye_gpu.h
index 87428b17be..277ffe2367 100644
--- a/src/GPU/pair_lj_cut_coul_debye_gpu.h
+++ b/src/GPU/pair_lj_cut_coul_debye_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp b/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp
index 144777e4b6..90c8b556dc 100644
--- a/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp
+++ b/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_lj_cut_coul_dsf_gpu.h b/src/GPU/pair_lj_cut_coul_dsf_gpu.h
index 8c6af561a2..a49c870ff0 100644
--- a/src/GPU/pair_lj_cut_coul_dsf_gpu.h
+++ b/src/GPU/pair_lj_cut_coul_dsf_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_lj_cut_coul_long_gpu.cpp b/src/GPU/pair_lj_cut_coul_long_gpu.cpp
index 79b6dff9f5..b195ed9d74 100644
--- a/src/GPU/pair_lj_cut_coul_long_gpu.cpp
+++ b/src/GPU/pair_lj_cut_coul_long_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_lj_cut_coul_long_gpu.h b/src/GPU/pair_lj_cut_coul_long_gpu.h
index 6d16a7b7ac..72f8605e50 100644
--- a/src/GPU/pair_lj_cut_coul_long_gpu.h
+++ b/src/GPU/pair_lj_cut_coul_long_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_lj_cut_coul_msm_gpu.cpp b/src/GPU/pair_lj_cut_coul_msm_gpu.cpp
index 0225127f29..c1aaa6323a 100644
--- a/src/GPU/pair_lj_cut_coul_msm_gpu.cpp
+++ b/src/GPU/pair_lj_cut_coul_msm_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_lj_cut_coul_msm_gpu.h b/src/GPU/pair_lj_cut_coul_msm_gpu.h
index afcc4620ef..a0ae841fbe 100644
--- a/src/GPU/pair_lj_cut_coul_msm_gpu.h
+++ b/src/GPU/pair_lj_cut_coul_msm_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp b/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp
index 2c47b76418..cac0582138 100644
--- a/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp
+++ b/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_lj_cut_dipole_cut_gpu.h b/src/GPU/pair_lj_cut_dipole_cut_gpu.h
index 5fb980c3d8..7ef61f4d4a 100644
--- a/src/GPU/pair_lj_cut_dipole_cut_gpu.h
+++ b/src/GPU/pair_lj_cut_dipole_cut_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_lj_cut_dipole_long_gpu.cpp b/src/GPU/pair_lj_cut_dipole_long_gpu.cpp
index 6db936447f..3215715fad 100644
--- a/src/GPU/pair_lj_cut_dipole_long_gpu.cpp
+++ b/src/GPU/pair_lj_cut_dipole_long_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_lj_cut_dipole_long_gpu.h b/src/GPU/pair_lj_cut_dipole_long_gpu.h
index c11440b7ab..8851f52daf 100644
--- a/src/GPU/pair_lj_cut_dipole_long_gpu.h
+++ b/src/GPU/pair_lj_cut_dipole_long_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_lj_cut_gpu.cpp b/src/GPU/pair_lj_cut_gpu.cpp
index c629a5f3bb..422990e1cb 100644
--- a/src/GPU/pair_lj_cut_gpu.cpp
+++ b/src/GPU/pair_lj_cut_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_lj_cut_gpu.h b/src/GPU/pair_lj_cut_gpu.h
index d8d0d8cf12..09061b0ff9 100644
--- a/src/GPU/pair_lj_cut_gpu.h
+++ b/src/GPU/pair_lj_cut_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp
index 5c2c391136..26eab84839 100644
--- a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp
+++ b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_lj_cut_tip4p_long_gpu.h b/src/GPU/pair_lj_cut_tip4p_long_gpu.h
index 3d567943c9..42e73bf79d 100644
--- a/src/GPU/pair_lj_cut_tip4p_long_gpu.h
+++ b/src/GPU/pair_lj_cut_tip4p_long_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_lj_expand_coul_long_gpu.cpp b/src/GPU/pair_lj_expand_coul_long_gpu.cpp
index e14ffef0ea..fa97ee013a 100644
--- a/src/GPU/pair_lj_expand_coul_long_gpu.cpp
+++ b/src/GPU/pair_lj_expand_coul_long_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_lj_expand_coul_long_gpu.h b/src/GPU/pair_lj_expand_coul_long_gpu.h
index 8712f8c98c..a52be0d64a 100644
--- a/src/GPU/pair_lj_expand_coul_long_gpu.h
+++ b/src/GPU/pair_lj_expand_coul_long_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_lj_expand_gpu.cpp b/src/GPU/pair_lj_expand_gpu.cpp
index fd6888e81f..8d7dcf2c21 100644
--- a/src/GPU/pair_lj_expand_gpu.cpp
+++ b/src/GPU/pair_lj_expand_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_lj_expand_gpu.h b/src/GPU/pair_lj_expand_gpu.h
index 18af19d952..0ff9f65e81 100644
--- a/src/GPU/pair_lj_expand_gpu.h
+++ b/src/GPU/pair_lj_expand_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_lj_gromacs_gpu.cpp b/src/GPU/pair_lj_gromacs_gpu.cpp
index 7d47936f8c..424bce480c 100644
--- a/src/GPU/pair_lj_gromacs_gpu.cpp
+++ b/src/GPU/pair_lj_gromacs_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_lj_gromacs_gpu.h b/src/GPU/pair_lj_gromacs_gpu.h
index 3b797c1f8d..c461a6ffc4 100644
--- a/src/GPU/pair_lj_gromacs_gpu.h
+++ b/src/GPU/pair_lj_gromacs_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_lj_sdk_coul_long_gpu.cpp b/src/GPU/pair_lj_sdk_coul_long_gpu.cpp
index 8638f3d21d..b5eaabec11 100644
--- a/src/GPU/pair_lj_sdk_coul_long_gpu.cpp
+++ b/src/GPU/pair_lj_sdk_coul_long_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_lj_sdk_coul_long_gpu.h b/src/GPU/pair_lj_sdk_coul_long_gpu.h
index 02cac49d0b..982addf62b 100644
--- a/src/GPU/pair_lj_sdk_coul_long_gpu.h
+++ b/src/GPU/pair_lj_sdk_coul_long_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_lj_sdk_gpu.cpp b/src/GPU/pair_lj_sdk_gpu.cpp
index 21e079e06f..ff3d10ca11 100644
--- a/src/GPU/pair_lj_sdk_gpu.cpp
+++ b/src/GPU/pair_lj_sdk_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_lj_sdk_gpu.h b/src/GPU/pair_lj_sdk_gpu.h
index 529349ed0d..b2e501ed95 100644
--- a/src/GPU/pair_lj_sdk_gpu.h
+++ b/src/GPU/pair_lj_sdk_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp b/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp
index 84b9f70624..9bd5dc4749 100644
--- a/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp
+++ b/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_lj_sf_dipole_sf_gpu.h b/src/GPU/pair_lj_sf_dipole_sf_gpu.h
index b89a54c1a9..c9ab6ac568 100644
--- a/src/GPU/pair_lj_sf_dipole_sf_gpu.h
+++ b/src/GPU/pair_lj_sf_dipole_sf_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_lj_smooth_gpu.cpp b/src/GPU/pair_lj_smooth_gpu.cpp
index a78c6c395e..8ae295282e 100644
--- a/src/GPU/pair_lj_smooth_gpu.cpp
+++ b/src/GPU/pair_lj_smooth_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_lj_smooth_gpu.h b/src/GPU/pair_lj_smooth_gpu.h
index 2c4a2625bf..7263a51ebf 100644
--- a/src/GPU/pair_lj_smooth_gpu.h
+++ b/src/GPU/pair_lj_smooth_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_mie_cut_gpu.cpp b/src/GPU/pair_mie_cut_gpu.cpp
index 4d257feba1..075546588a 100644
--- a/src/GPU/pair_mie_cut_gpu.cpp
+++ b/src/GPU/pair_mie_cut_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_mie_cut_gpu.h b/src/GPU/pair_mie_cut_gpu.h
index c364b35abb..34c5402857 100644
--- a/src/GPU/pair_mie_cut_gpu.h
+++ b/src/GPU/pair_mie_cut_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_morse_gpu.cpp b/src/GPU/pair_morse_gpu.cpp
index 842bd29fa9..b0ac2cce14 100644
--- a/src/GPU/pair_morse_gpu.cpp
+++ b/src/GPU/pair_morse_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_morse_gpu.h b/src/GPU/pair_morse_gpu.h
index 6653cb13fb..7e9dd45179 100644
--- a/src/GPU/pair_morse_gpu.h
+++ b/src/GPU/pair_morse_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_resquared_gpu.cpp b/src/GPU/pair_resquared_gpu.cpp
index 2ee0da8f49..c0e700c5e6 100644
--- a/src/GPU/pair_resquared_gpu.cpp
+++ b/src/GPU/pair_resquared_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_resquared_gpu.h b/src/GPU/pair_resquared_gpu.h
index a4c924c935..6d79952c39 100644
--- a/src/GPU/pair_resquared_gpu.h
+++ b/src/GPU/pair_resquared_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_soft_gpu.cpp b/src/GPU/pair_soft_gpu.cpp
index dc970858e5..973e82c13a 100644
--- a/src/GPU/pair_soft_gpu.cpp
+++ b/src/GPU/pair_soft_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_soft_gpu.h b/src/GPU/pair_soft_gpu.h
index 12220dd4aa..6e5ea5c03a 100644
--- a/src/GPU/pair_soft_gpu.h
+++ b/src/GPU/pair_soft_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_sw_gpu.cpp b/src/GPU/pair_sw_gpu.cpp
index e79221fadd..c9e0f26724 100644
--- a/src/GPU/pair_sw_gpu.cpp
+++ b/src/GPU/pair_sw_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_sw_gpu.h b/src/GPU/pair_sw_gpu.h
index 46feb1d179..db4c299653 100644
--- a/src/GPU/pair_sw_gpu.h
+++ b/src/GPU/pair_sw_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_table_gpu.cpp b/src/GPU/pair_table_gpu.cpp
index 8331e28010..6615710b8a 100644
--- a/src/GPU/pair_table_gpu.cpp
+++ b/src/GPU/pair_table_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_table_gpu.h b/src/GPU/pair_table_gpu.h
index d36f9ee194..3d4375cab6 100644
--- a/src/GPU/pair_table_gpu.h
+++ b/src/GPU/pair_table_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_tersoff_gpu.cpp b/src/GPU/pair_tersoff_gpu.cpp
index ad4275cfac..5ed8d28f4c 100644
--- a/src/GPU/pair_tersoff_gpu.cpp
+++ b/src/GPU/pair_tersoff_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_tersoff_gpu.h b/src/GPU/pair_tersoff_gpu.h
index 0766c24b92..ebf4065f83 100644
--- a/src/GPU/pair_tersoff_gpu.h
+++ b/src/GPU/pair_tersoff_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_tersoff_mod_gpu.cpp b/src/GPU/pair_tersoff_mod_gpu.cpp
index 3c1220771a..4e55c3683d 100644
--- a/src/GPU/pair_tersoff_mod_gpu.cpp
+++ b/src/GPU/pair_tersoff_mod_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_tersoff_mod_gpu.h b/src/GPU/pair_tersoff_mod_gpu.h
index a5d002d129..15f44dcbb1 100644
--- a/src/GPU/pair_tersoff_mod_gpu.h
+++ b/src/GPU/pair_tersoff_mod_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_tersoff_zbl_gpu.cpp b/src/GPU/pair_tersoff_zbl_gpu.cpp
index c7b605ae0d..afaee44452 100644
--- a/src/GPU/pair_tersoff_zbl_gpu.cpp
+++ b/src/GPU/pair_tersoff_zbl_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_tersoff_zbl_gpu.h b/src/GPU/pair_tersoff_zbl_gpu.h
index 3dff093263..36bc335dbb 100644
--- a/src/GPU/pair_tersoff_zbl_gpu.h
+++ b/src/GPU/pair_tersoff_zbl_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_ufm_gpu.cpp b/src/GPU/pair_ufm_gpu.cpp
index 96f034b91d..099bfe1e63 100644
--- a/src/GPU/pair_ufm_gpu.cpp
+++ b/src/GPU/pair_ufm_gpu.cpp
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_ufm_gpu.h b/src/GPU/pair_ufm_gpu.h
index 030f719d6d..636f791343 100644
--- a/src/GPU/pair_ufm_gpu.h
+++ b/src/GPU/pair_ufm_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_vashishta_gpu.cpp b/src/GPU/pair_vashishta_gpu.cpp
index 5b517b613c..a0723d2c6b 100644
--- a/src/GPU/pair_vashishta_gpu.cpp
+++ b/src/GPU/pair_vashishta_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_vashishta_gpu.h b/src/GPU/pair_vashishta_gpu.h
index a9fee5045b..8a67aac3d5 100644
--- a/src/GPU/pair_vashishta_gpu.h
+++ b/src/GPU/pair_vashishta_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_yukawa_colloid_gpu.cpp b/src/GPU/pair_yukawa_colloid_gpu.cpp
index 8a9938143d..8701a9ee80 100644
--- a/src/GPU/pair_yukawa_colloid_gpu.cpp
+++ b/src/GPU/pair_yukawa_colloid_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_yukawa_colloid_gpu.h b/src/GPU/pair_yukawa_colloid_gpu.h
index 78bad04566..aeb9dfb041 100644
--- a/src/GPU/pair_yukawa_colloid_gpu.h
+++ b/src/GPU/pair_yukawa_colloid_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_yukawa_gpu.cpp b/src/GPU/pair_yukawa_gpu.cpp
index 3a56d40c76..e2caef9515 100644
--- a/src/GPU/pair_yukawa_gpu.cpp
+++ b/src/GPU/pair_yukawa_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_yukawa_gpu.h b/src/GPU/pair_yukawa_gpu.h
index 61c4b0099c..0d3aab234f 100644
--- a/src/GPU/pair_yukawa_gpu.h
+++ b/src/GPU/pair_yukawa_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_zbl_gpu.cpp b/src/GPU/pair_zbl_gpu.cpp
index 68e4c05c53..cbb2c198f7 100644
--- a/src/GPU/pair_zbl_gpu.cpp
+++ b/src/GPU/pair_zbl_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pair_zbl_gpu.h b/src/GPU/pair_zbl_gpu.h
index d4812188a1..ef29f91f89 100644
--- a/src/GPU/pair_zbl_gpu.h
+++ b/src/GPU/pair_zbl_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pppm_gpu.cpp b/src/GPU/pppm_gpu.cpp
index d0fd3e66ea..b1ef9d778c 100644
--- a/src/GPU/pppm_gpu.cpp
+++ b/src/GPU/pppm_gpu.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GPU/pppm_gpu.h b/src/GPU/pppm_gpu.h
index 84ce88590e..e8237986e9 100644
--- a/src/GPU/pppm_gpu.h
+++ b/src/GPU/pppm_gpu.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GRANULAR/compute_contact_atom.cpp b/src/GRANULAR/compute_contact_atom.cpp
index 5a07d14eb8..e04e6079dc 100644
--- a/src/GRANULAR/compute_contact_atom.cpp
+++ b/src/GRANULAR/compute_contact_atom.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GRANULAR/compute_contact_atom.h b/src/GRANULAR/compute_contact_atom.h
index f01815e666..24895fbc5e 100644
--- a/src/GRANULAR/compute_contact_atom.h
+++ b/src/GRANULAR/compute_contact_atom.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GRANULAR/compute_fabric.cpp b/src/GRANULAR/compute_fabric.cpp
index 77168df90e..fb95a8b446 100644
--- a/src/GRANULAR/compute_fabric.cpp
+++ b/src/GRANULAR/compute_fabric.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GRANULAR/compute_fabric.h b/src/GRANULAR/compute_fabric.h
index 0cdc758a7f..f1402fab38 100644
--- a/src/GRANULAR/compute_fabric.h
+++ b/src/GRANULAR/compute_fabric.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GRANULAR/fix_damping_cundall.cpp b/src/GRANULAR/fix_damping_cundall.cpp
index 6f2234d68f..f5ef24c3cc 100644
--- a/src/GRANULAR/fix_damping_cundall.cpp
+++ b/src/GRANULAR/fix_damping_cundall.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GRANULAR/fix_damping_cundall.h b/src/GRANULAR/fix_damping_cundall.h
index 238d1370c1..53bb1867ca 100644
--- a/src/GRANULAR/fix_damping_cundall.h
+++ b/src/GRANULAR/fix_damping_cundall.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GRANULAR/fix_freeze.cpp b/src/GRANULAR/fix_freeze.cpp
index d3ed4db921..e07823c3a8 100644
--- a/src/GRANULAR/fix_freeze.cpp
+++ b/src/GRANULAR/fix_freeze.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GRANULAR/fix_freeze.h b/src/GRANULAR/fix_freeze.h
index 24180051d7..f7a92cba5b 100644
--- a/src/GRANULAR/fix_freeze.h
+++ b/src/GRANULAR/fix_freeze.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GRANULAR/fix_pour.cpp b/src/GRANULAR/fix_pour.cpp
index 7a8bf630df..a65fea1e36 100644
--- a/src/GRANULAR/fix_pour.cpp
+++ b/src/GRANULAR/fix_pour.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GRANULAR/fix_pour.h b/src/GRANULAR/fix_pour.h
index 7fa48ee761..4a6e4abdae 100644
--- a/src/GRANULAR/fix_pour.h
+++ b/src/GRANULAR/fix_pour.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GRANULAR/fix_wall_gran.cpp b/src/GRANULAR/fix_wall_gran.cpp
index da7af48e82..8e24104b2c 100644
--- a/src/GRANULAR/fix_wall_gran.cpp
+++ b/src/GRANULAR/fix_wall_gran.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GRANULAR/fix_wall_gran.h b/src/GRANULAR/fix_wall_gran.h
index 8c69be6e16..37481c7718 100644
--- a/src/GRANULAR/fix_wall_gran.h
+++ b/src/GRANULAR/fix_wall_gran.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GRANULAR/fix_wall_gran_region.cpp b/src/GRANULAR/fix_wall_gran_region.cpp
index 6509c88a0b..f1bd55a7bc 100644
--- a/src/GRANULAR/fix_wall_gran_region.cpp
+++ b/src/GRANULAR/fix_wall_gran_region.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GRANULAR/fix_wall_gran_region.h b/src/GRANULAR/fix_wall_gran_region.h
index 18307e87e2..72e1080268 100644
--- a/src/GRANULAR/fix_wall_gran_region.h
+++ b/src/GRANULAR/fix_wall_gran_region.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GRANULAR/pair_gran_hertz_history.cpp b/src/GRANULAR/pair_gran_hertz_history.cpp
index 04fc0cf6f0..d79526087a 100644
--- a/src/GRANULAR/pair_gran_hertz_history.cpp
+++ b/src/GRANULAR/pair_gran_hertz_history.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GRANULAR/pair_gran_hertz_history.h b/src/GRANULAR/pair_gran_hertz_history.h
index 511312921d..a6e0653e37 100644
--- a/src/GRANULAR/pair_gran_hertz_history.h
+++ b/src/GRANULAR/pair_gran_hertz_history.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GRANULAR/pair_gran_hooke.cpp b/src/GRANULAR/pair_gran_hooke.cpp
index 12ce25f7b3..bb3e0fcd64 100644
--- a/src/GRANULAR/pair_gran_hooke.cpp
+++ b/src/GRANULAR/pair_gran_hooke.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GRANULAR/pair_gran_hooke.h b/src/GRANULAR/pair_gran_hooke.h
index 7f616d9c98..ff48a645ec 100644
--- a/src/GRANULAR/pair_gran_hooke.h
+++ b/src/GRANULAR/pair_gran_hooke.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GRANULAR/pair_gran_hooke_history.cpp b/src/GRANULAR/pair_gran_hooke_history.cpp
index c43c975177..3d200d1ebc 100644
--- a/src/GRANULAR/pair_gran_hooke_history.cpp
+++ b/src/GRANULAR/pair_gran_hooke_history.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GRANULAR/pair_gran_hooke_history.h b/src/GRANULAR/pair_gran_hooke_history.h
index 35c4cf7606..54491147e8 100644
--- a/src/GRANULAR/pair_gran_hooke_history.h
+++ b/src/GRANULAR/pair_gran_hooke_history.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GRANULAR/pair_granular.cpp b/src/GRANULAR/pair_granular.cpp
index 013c63172d..ea1361bc60 100644
--- a/src/GRANULAR/pair_granular.cpp
+++ b/src/GRANULAR/pair_granular.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/GRANULAR/pair_granular.h b/src/GRANULAR/pair_granular.h
index 5c3edf30a2..209c84cfd4 100644
--- a/src/GRANULAR/pair_granular.h
+++ b/src/GRANULAR/pair_granular.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/H5MD/dump_h5md.cpp b/src/H5MD/dump_h5md.cpp
index 868dd81093..35648a6bb3 100644
--- a/src/H5MD/dump_h5md.cpp
+++ b/src/H5MD/dump_h5md.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/H5MD/dump_h5md.h b/src/H5MD/dump_h5md.h
index 6634cdb8ae..faef5f1b71 100644
--- a/src/H5MD/dump_h5md.h
+++ b/src/H5MD/dump_h5md.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/angle_charmm_intel.cpp b/src/INTEL/angle_charmm_intel.cpp
index 1bdf2acb29..03a0fea931 100644
--- a/src/INTEL/angle_charmm_intel.cpp
+++ b/src/INTEL/angle_charmm_intel.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/angle_charmm_intel.h b/src/INTEL/angle_charmm_intel.h
index 0b503dccfe..35a9578b2d 100644
--- a/src/INTEL/angle_charmm_intel.h
+++ b/src/INTEL/angle_charmm_intel.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/angle_harmonic_intel.cpp b/src/INTEL/angle_harmonic_intel.cpp
index 8d3d44f528..331352fba7 100644
--- a/src/INTEL/angle_harmonic_intel.cpp
+++ b/src/INTEL/angle_harmonic_intel.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/angle_harmonic_intel.h b/src/INTEL/angle_harmonic_intel.h
index 25293298e4..786cb496db 100644
--- a/src/INTEL/angle_harmonic_intel.h
+++ b/src/INTEL/angle_harmonic_intel.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/bond_fene_intel.cpp b/src/INTEL/bond_fene_intel.cpp
index 5cd14dc230..50e3cd69b3 100644
--- a/src/INTEL/bond_fene_intel.cpp
+++ b/src/INTEL/bond_fene_intel.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/bond_fene_intel.h b/src/INTEL/bond_fene_intel.h
index 8c90e3a633..062f27b15b 100644
--- a/src/INTEL/bond_fene_intel.h
+++ b/src/INTEL/bond_fene_intel.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/bond_harmonic_intel.cpp b/src/INTEL/bond_harmonic_intel.cpp
index 4cb6ba3a8a..b5dad8bbe4 100644
--- a/src/INTEL/bond_harmonic_intel.cpp
+++ b/src/INTEL/bond_harmonic_intel.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/bond_harmonic_intel.h b/src/INTEL/bond_harmonic_intel.h
index 048ece6fcb..5223355874 100644
--- a/src/INTEL/bond_harmonic_intel.h
+++ b/src/INTEL/bond_harmonic_intel.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/dihedral_charmm_intel.cpp b/src/INTEL/dihedral_charmm_intel.cpp
index b36e5ab505..afd8d5ad74 100644
--- a/src/INTEL/dihedral_charmm_intel.cpp
+++ b/src/INTEL/dihedral_charmm_intel.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/dihedral_charmm_intel.h b/src/INTEL/dihedral_charmm_intel.h
index a4f9109aa1..f7d3a843db 100644
--- a/src/INTEL/dihedral_charmm_intel.h
+++ b/src/INTEL/dihedral_charmm_intel.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/dihedral_fourier_intel.cpp b/src/INTEL/dihedral_fourier_intel.cpp
index 68e9fedd44..5448fdae98 100644
--- a/src/INTEL/dihedral_fourier_intel.cpp
+++ b/src/INTEL/dihedral_fourier_intel.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/dihedral_fourier_intel.h b/src/INTEL/dihedral_fourier_intel.h
index 36ad7dcd31..5d8c4fec85 100644
--- a/src/INTEL/dihedral_fourier_intel.h
+++ b/src/INTEL/dihedral_fourier_intel.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/dihedral_harmonic_intel.cpp b/src/INTEL/dihedral_harmonic_intel.cpp
index 9b504be3ca..f6d2aec90f 100644
--- a/src/INTEL/dihedral_harmonic_intel.cpp
+++ b/src/INTEL/dihedral_harmonic_intel.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/dihedral_harmonic_intel.h b/src/INTEL/dihedral_harmonic_intel.h
index 406116f5a7..de609409a5 100644
--- a/src/INTEL/dihedral_harmonic_intel.h
+++ b/src/INTEL/dihedral_harmonic_intel.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/dihedral_opls_intel.cpp b/src/INTEL/dihedral_opls_intel.cpp
index db0618abec..a7544accbf 100644
--- a/src/INTEL/dihedral_opls_intel.cpp
+++ b/src/INTEL/dihedral_opls_intel.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/dihedral_opls_intel.h b/src/INTEL/dihedral_opls_intel.h
index 1be502739e..b8cd98a7b0 100644
--- a/src/INTEL/dihedral_opls_intel.h
+++ b/src/INTEL/dihedral_opls_intel.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/electrode_accel_intel.cpp b/src/INTEL/electrode_accel_intel.cpp
index ef5553cf81..3b7da17b7c 100644
--- a/src/INTEL/electrode_accel_intel.cpp
+++ b/src/INTEL/electrode_accel_intel.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/electrode_accel_intel.h b/src/INTEL/electrode_accel_intel.h
index 6b2c456715..38b0fe9661 100644
--- a/src/INTEL/electrode_accel_intel.h
+++ b/src/INTEL/electrode_accel_intel.h
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/fix_electrode_conp_intel.h b/src/INTEL/fix_electrode_conp_intel.h
index a9ea938dcc..e2dff685ad 100644
--- a/src/INTEL/fix_electrode_conp_intel.h
+++ b/src/INTEL/fix_electrode_conp_intel.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/fix_electrode_conq_intel.h b/src/INTEL/fix_electrode_conq_intel.h
index 77ff4bf297..8b4f41b694 100644
--- a/src/INTEL/fix_electrode_conq_intel.h
+++ b/src/INTEL/fix_electrode_conq_intel.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/fix_electrode_thermo_intel.h b/src/INTEL/fix_electrode_thermo_intel.h
index d6e76af6c1..4d4ea6b374 100644
--- a/src/INTEL/fix_electrode_thermo_intel.h
+++ b/src/INTEL/fix_electrode_thermo_intel.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/fix_intel.cpp b/src/INTEL/fix_intel.cpp
index 4f81293e1b..1ce0b41338 100644
--- a/src/INTEL/fix_intel.cpp
+++ b/src/INTEL/fix_intel.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/fix_intel.h b/src/INTEL/fix_intel.h
index f7c0709171..9214fe3419 100644
--- a/src/INTEL/fix_intel.h
+++ b/src/INTEL/fix_intel.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/fix_nh_intel.cpp b/src/INTEL/fix_nh_intel.cpp
index a6f2ec0478..02f07803cd 100644
--- a/src/INTEL/fix_nh_intel.cpp
+++ b/src/INTEL/fix_nh_intel.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/fix_nh_intel.h b/src/INTEL/fix_nh_intel.h
index 2b68a06615..124a7ae7e9 100644
--- a/src/INTEL/fix_nh_intel.h
+++ b/src/INTEL/fix_nh_intel.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/fix_npt_intel.cpp b/src/INTEL/fix_npt_intel.cpp
index d014b34d62..d1cf5a1fd8 100644
--- a/src/INTEL/fix_npt_intel.cpp
+++ b/src/INTEL/fix_npt_intel.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/fix_npt_intel.h b/src/INTEL/fix_npt_intel.h
index 376c7571ba..622f6c422c 100644
--- a/src/INTEL/fix_npt_intel.h
+++ b/src/INTEL/fix_npt_intel.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/fix_nve_asphere_intel.cpp b/src/INTEL/fix_nve_asphere_intel.cpp
index fa68c9bb4a..c2ea68136d 100644
--- a/src/INTEL/fix_nve_asphere_intel.cpp
+++ b/src/INTEL/fix_nve_asphere_intel.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/fix_nve_asphere_intel.h b/src/INTEL/fix_nve_asphere_intel.h
index 4bc5305302..b45669693a 100644
--- a/src/INTEL/fix_nve_asphere_intel.h
+++ b/src/INTEL/fix_nve_asphere_intel.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/fix_nve_intel.cpp b/src/INTEL/fix_nve_intel.cpp
index 249e797713..a02ddf2419 100644
--- a/src/INTEL/fix_nve_intel.cpp
+++ b/src/INTEL/fix_nve_intel.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/fix_nve_intel.h b/src/INTEL/fix_nve_intel.h
index d7c48db81f..bd3334741f 100644
--- a/src/INTEL/fix_nve_intel.h
+++ b/src/INTEL/fix_nve_intel.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/fix_nvt_intel.cpp b/src/INTEL/fix_nvt_intel.cpp
index c54bd37bc6..c9e87499de 100644
--- a/src/INTEL/fix_nvt_intel.cpp
+++ b/src/INTEL/fix_nvt_intel.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/fix_nvt_intel.h b/src/INTEL/fix_nvt_intel.h
index 4c840de9de..31ba688f0f 100644
--- a/src/INTEL/fix_nvt_intel.h
+++ b/src/INTEL/fix_nvt_intel.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/fix_nvt_sllod_intel.cpp b/src/INTEL/fix_nvt_sllod_intel.cpp
index fd8a3f5062..7ec7466ac3 100644
--- a/src/INTEL/fix_nvt_sllod_intel.cpp
+++ b/src/INTEL/fix_nvt_sllod_intel.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/fix_nvt_sllod_intel.h b/src/INTEL/fix_nvt_sllod_intel.h
index dc7ee05977..7221a75fbc 100644
--- a/src/INTEL/fix_nvt_sllod_intel.h
+++ b/src/INTEL/fix_nvt_sllod_intel.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/improper_cvff_intel.cpp b/src/INTEL/improper_cvff_intel.cpp
index bc3c1d06e8..4def888980 100644
--- a/src/INTEL/improper_cvff_intel.cpp
+++ b/src/INTEL/improper_cvff_intel.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/improper_cvff_intel.h b/src/INTEL/improper_cvff_intel.h
index b35fe639f3..234dc0f010 100644
--- a/src/INTEL/improper_cvff_intel.h
+++ b/src/INTEL/improper_cvff_intel.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/improper_harmonic_intel.cpp b/src/INTEL/improper_harmonic_intel.cpp
index 615d080446..c58bcbb28c 100644
--- a/src/INTEL/improper_harmonic_intel.cpp
+++ b/src/INTEL/improper_harmonic_intel.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/improper_harmonic_intel.h b/src/INTEL/improper_harmonic_intel.h
index d5f0db21a4..648288b97a 100644
--- a/src/INTEL/improper_harmonic_intel.h
+++ b/src/INTEL/improper_harmonic_intel.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/intel_buffers.cpp b/src/INTEL/intel_buffers.cpp
index 535fa5605e..07e59b1bcf 100644
--- a/src/INTEL/intel_buffers.cpp
+++ b/src/INTEL/intel_buffers.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/INTEL/intel_buffers.h b/src/INTEL/intel_buffers.h
index 9e855c4959..397c503c5c 100644
--- a/src/INTEL/intel_buffers.h
+++ b/src/INTEL/intel_buffers.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- -------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/intel_intrinsics.h b/src/INTEL/intel_intrinsics.h
index fef7be2968..1ff405edd2 100644
--- a/src/INTEL/intel_intrinsics.h
+++ b/src/INTEL/intel_intrinsics.h
@@ -2,7 +2,7 @@
 /* *- c++ -*- -----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/intel_preprocess.h b/src/INTEL/intel_preprocess.h
index c7bd60b00b..2379759837 100644
--- a/src/INTEL/intel_preprocess.h
+++ b/src/INTEL/intel_preprocess.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- -------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/intel_simd.h b/src/INTEL/intel_simd.h
index d75b2b9175..37842621dc 100644
--- a/src/INTEL/intel_simd.h
+++ b/src/INTEL/intel_simd.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- -------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/math_extra_intel.h b/src/INTEL/math_extra_intel.h
index 0c081a4725..a8869f7384 100644
--- a/src/INTEL/math_extra_intel.h
+++ b/src/INTEL/math_extra_intel.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/nbin_intel.cpp b/src/INTEL/nbin_intel.cpp
index 4dd4e45323..3e7acec1f9 100644
--- a/src/INTEL/nbin_intel.cpp
+++ b/src/INTEL/nbin_intel.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/nbin_intel.h b/src/INTEL/nbin_intel.h
index 678189d08c..283363d861 100644
--- a/src/INTEL/nbin_intel.h
+++ b/src/INTEL/nbin_intel.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/npair_full_bin_ghost_intel.cpp b/src/INTEL/npair_full_bin_ghost_intel.cpp
index b0c052d35b..f5ef291306 100644
--- a/src/INTEL/npair_full_bin_ghost_intel.cpp
+++ b/src/INTEL/npair_full_bin_ghost_intel.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/npair_full_bin_ghost_intel.h b/src/INTEL/npair_full_bin_ghost_intel.h
index 6b70778f13..4ae5ddad5f 100644
--- a/src/INTEL/npair_full_bin_ghost_intel.h
+++ b/src/INTEL/npair_full_bin_ghost_intel.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/npair_full_bin_intel.cpp b/src/INTEL/npair_full_bin_intel.cpp
index c0f3874eee..2f8af4c8af 100644
--- a/src/INTEL/npair_full_bin_intel.cpp
+++ b/src/INTEL/npair_full_bin_intel.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/npair_full_bin_intel.h b/src/INTEL/npair_full_bin_intel.h
index 8649610b90..58ff21d22c 100644
--- a/src/INTEL/npair_full_bin_intel.h
+++ b/src/INTEL/npair_full_bin_intel.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/npair_half_bin_newton_intel.cpp b/src/INTEL/npair_half_bin_newton_intel.cpp
index accef78573..24e8b01572 100644
--- a/src/INTEL/npair_half_bin_newton_intel.cpp
+++ b/src/INTEL/npair_half_bin_newton_intel.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/npair_half_bin_newton_intel.h b/src/INTEL/npair_half_bin_newton_intel.h
index 0f7c86d993..092d4f2101 100644
--- a/src/INTEL/npair_half_bin_newton_intel.h
+++ b/src/INTEL/npair_half_bin_newton_intel.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/npair_half_bin_newton_tri_intel.cpp b/src/INTEL/npair_half_bin_newton_tri_intel.cpp
index db517f6da4..a903ef8e9a 100644
--- a/src/INTEL/npair_half_bin_newton_tri_intel.cpp
+++ b/src/INTEL/npair_half_bin_newton_tri_intel.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/npair_half_bin_newton_tri_intel.h b/src/INTEL/npair_half_bin_newton_tri_intel.h
index 8e486313ff..8ef65c12e5 100644
--- a/src/INTEL/npair_half_bin_newton_tri_intel.h
+++ b/src/INTEL/npair_half_bin_newton_tri_intel.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/npair_halffull_newtoff_intel.h b/src/INTEL/npair_halffull_newtoff_intel.h
index fbf52d89d5..f77ddb74d6 100644
--- a/src/INTEL/npair_halffull_newtoff_intel.h
+++ b/src/INTEL/npair_halffull_newtoff_intel.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/npair_halffull_newton_intel.cpp b/src/INTEL/npair_halffull_newton_intel.cpp
index 6755ffc799..cd05d5f97a 100644
--- a/src/INTEL/npair_halffull_newton_intel.cpp
+++ b/src/INTEL/npair_halffull_newton_intel.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/npair_halffull_newton_intel.h b/src/INTEL/npair_halffull_newton_intel.h
index 8464c1385c..149983d08e 100644
--- a/src/INTEL/npair_halffull_newton_intel.h
+++ b/src/INTEL/npair_halffull_newton_intel.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/npair_intel.cpp b/src/INTEL/npair_intel.cpp
index f6783fce40..753b13f2ad 100644
--- a/src/INTEL/npair_intel.cpp
+++ b/src/INTEL/npair_intel.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/npair_intel.h b/src/INTEL/npair_intel.h
index 22560cbdcb..0d468a36b4 100644
--- a/src/INTEL/npair_intel.h
+++ b/src/INTEL/npair_intel.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/npair_skip_intel.cpp b/src/INTEL/npair_skip_intel.cpp
index 6f34463ac8..b023955dd9 100644
--- a/src/INTEL/npair_skip_intel.cpp
+++ b/src/INTEL/npair_skip_intel.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/npair_skip_intel.h b/src/INTEL/npair_skip_intel.h
index 4f1763146e..d38173895a 100644
--- a/src/INTEL/npair_skip_intel.h
+++ b/src/INTEL/npair_skip_intel.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/pair_airebo_intel.cpp b/src/INTEL/pair_airebo_intel.cpp
index 25e52d02d2..5170f3b470 100644
--- a/src/INTEL/pair_airebo_intel.cpp
+++ b/src/INTEL/pair_airebo_intel.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/pair_airebo_intel.h b/src/INTEL/pair_airebo_intel.h
index 16d77a8a06..8ca5b11439 100644
--- a/src/INTEL/pair_airebo_intel.h
+++ b/src/INTEL/pair_airebo_intel.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/pair_airebo_morse_intel.cpp b/src/INTEL/pair_airebo_morse_intel.cpp
index 8b9894dc02..f1c033aff2 100644
--- a/src/INTEL/pair_airebo_morse_intel.cpp
+++ b/src/INTEL/pair_airebo_morse_intel.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/pair_airebo_morse_intel.h b/src/INTEL/pair_airebo_morse_intel.h
index 1d75c632ea..7d3037ce30 100644
--- a/src/INTEL/pair_airebo_morse_intel.h
+++ b/src/INTEL/pair_airebo_morse_intel.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/pair_buck_coul_cut_intel.cpp b/src/INTEL/pair_buck_coul_cut_intel.cpp
index 57608a090c..9ec6382a23 100644
--- a/src/INTEL/pair_buck_coul_cut_intel.cpp
+++ b/src/INTEL/pair_buck_coul_cut_intel.cpp
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/pair_buck_coul_cut_intel.h b/src/INTEL/pair_buck_coul_cut_intel.h
index cd09604258..54ccd8b8ae 100644
--- a/src/INTEL/pair_buck_coul_cut_intel.h
+++ b/src/INTEL/pair_buck_coul_cut_intel.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/pair_buck_coul_long_intel.cpp b/src/INTEL/pair_buck_coul_long_intel.cpp
index b0638ff68d..87e6c4d5b9 100644
--- a/src/INTEL/pair_buck_coul_long_intel.cpp
+++ b/src/INTEL/pair_buck_coul_long_intel.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/pair_buck_coul_long_intel.h b/src/INTEL/pair_buck_coul_long_intel.h
index 24005a5646..638fe7f18c 100644
--- a/src/INTEL/pair_buck_coul_long_intel.h
+++ b/src/INTEL/pair_buck_coul_long_intel.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/pair_buck_intel.cpp b/src/INTEL/pair_buck_intel.cpp
index 7e3da8daf8..696ff6544c 100644
--- a/src/INTEL/pair_buck_intel.cpp
+++ b/src/INTEL/pair_buck_intel.cpp
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/pair_buck_intel.h b/src/INTEL/pair_buck_intel.h
index 655593a89d..643defe6dd 100644
--- a/src/INTEL/pair_buck_intel.h
+++ b/src/INTEL/pair_buck_intel.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/pair_dpd_intel.cpp b/src/INTEL/pair_dpd_intel.cpp
index 06801b0ce0..f596b90f5f 100644
--- a/src/INTEL/pair_dpd_intel.cpp
+++ b/src/INTEL/pair_dpd_intel.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/INTEL/pair_dpd_intel.h b/src/INTEL/pair_dpd_intel.h
index 08b7d29e34..87cf39be41 100644
--- a/src/INTEL/pair_dpd_intel.h
+++ b/src/INTEL/pair_dpd_intel.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/pair_eam_alloy_intel.cpp b/src/INTEL/pair_eam_alloy_intel.cpp
index 8df26f273b..e9bc54e34e 100644
--- a/src/INTEL/pair_eam_alloy_intel.cpp
+++ b/src/INTEL/pair_eam_alloy_intel.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/pair_eam_alloy_intel.h b/src/INTEL/pair_eam_alloy_intel.h
index 3b2c640c6f..bc26322b16 100644
--- a/src/INTEL/pair_eam_alloy_intel.h
+++ b/src/INTEL/pair_eam_alloy_intel.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/pair_eam_fs_intel.cpp b/src/INTEL/pair_eam_fs_intel.cpp
index 8c065c2de1..3b61576b4a 100644
--- a/src/INTEL/pair_eam_fs_intel.cpp
+++ b/src/INTEL/pair_eam_fs_intel.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/pair_eam_fs_intel.h b/src/INTEL/pair_eam_fs_intel.h
index f09274e02a..e265875204 100644
--- a/src/INTEL/pair_eam_fs_intel.h
+++ b/src/INTEL/pair_eam_fs_intel.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/pair_eam_intel.cpp b/src/INTEL/pair_eam_intel.cpp
index 2a491e66c9..e4e60d04b2 100644
--- a/src/INTEL/pair_eam_intel.cpp
+++ b/src/INTEL/pair_eam_intel.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/pair_eam_intel.h b/src/INTEL/pair_eam_intel.h
index 3142b8a187..41b533bf95 100644
--- a/src/INTEL/pair_eam_intel.h
+++ b/src/INTEL/pair_eam_intel.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/pair_gayberne_intel.cpp b/src/INTEL/pair_gayberne_intel.cpp
index c3ce8a8d43..3beaedbe0d 100644
--- a/src/INTEL/pair_gayberne_intel.cpp
+++ b/src/INTEL/pair_gayberne_intel.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/INTEL/pair_gayberne_intel.h b/src/INTEL/pair_gayberne_intel.h
index 926cbda6fd..88870a2f59 100644
--- a/src/INTEL/pair_gayberne_intel.h
+++ b/src/INTEL/pair_gayberne_intel.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/pair_lj_charmm_coul_charmm_intel.cpp b/src/INTEL/pair_lj_charmm_coul_charmm_intel.cpp
index e6c528d3a4..85670b8db0 100644
--- a/src/INTEL/pair_lj_charmm_coul_charmm_intel.cpp
+++ b/src/INTEL/pair_lj_charmm_coul_charmm_intel.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/INTEL/pair_lj_charmm_coul_charmm_intel.h b/src/INTEL/pair_lj_charmm_coul_charmm_intel.h
index 485cc15e09..cafb6b913c 100644
--- a/src/INTEL/pair_lj_charmm_coul_charmm_intel.h
+++ b/src/INTEL/pair_lj_charmm_coul_charmm_intel.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/pair_lj_charmm_coul_long_intel.cpp b/src/INTEL/pair_lj_charmm_coul_long_intel.cpp
index 3952a7da95..537f9b76c3 100644
--- a/src/INTEL/pair_lj_charmm_coul_long_intel.cpp
+++ b/src/INTEL/pair_lj_charmm_coul_long_intel.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/INTEL/pair_lj_charmm_coul_long_intel.h b/src/INTEL/pair_lj_charmm_coul_long_intel.h
index 85b2a4eb1a..acc58028a2 100644
--- a/src/INTEL/pair_lj_charmm_coul_long_intel.h
+++ b/src/INTEL/pair_lj_charmm_coul_long_intel.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/pair_lj_cut_coul_long_intel.cpp b/src/INTEL/pair_lj_cut_coul_long_intel.cpp
index 098036c2f1..4bf0b78e51 100644
--- a/src/INTEL/pair_lj_cut_coul_long_intel.cpp
+++ b/src/INTEL/pair_lj_cut_coul_long_intel.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/INTEL/pair_lj_cut_coul_long_intel.h b/src/INTEL/pair_lj_cut_coul_long_intel.h
index 0a8123d667..d816154554 100644
--- a/src/INTEL/pair_lj_cut_coul_long_intel.h
+++ b/src/INTEL/pair_lj_cut_coul_long_intel.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/pair_lj_cut_intel.cpp b/src/INTEL/pair_lj_cut_intel.cpp
index 1f3169ab26..8eb0357709 100644
--- a/src/INTEL/pair_lj_cut_intel.cpp
+++ b/src/INTEL/pair_lj_cut_intel.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/INTEL/pair_lj_cut_intel.h b/src/INTEL/pair_lj_cut_intel.h
index 84f786a02a..54b58869a5 100644
--- a/src/INTEL/pair_lj_cut_intel.h
+++ b/src/INTEL/pair_lj_cut_intel.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/pair_lj_long_coul_long_intel.cpp b/src/INTEL/pair_lj_long_coul_long_intel.cpp
index 02527a681b..d29e435e91 100644
--- a/src/INTEL/pair_lj_long_coul_long_intel.cpp
+++ b/src/INTEL/pair_lj_long_coul_long_intel.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/pair_lj_long_coul_long_intel.h b/src/INTEL/pair_lj_long_coul_long_intel.h
index 870417c0db..dcbd536cd9 100644
--- a/src/INTEL/pair_lj_long_coul_long_intel.h
+++ b/src/INTEL/pair_lj_long_coul_long_intel.h
@@ -1,7 +1,7 @@
 /* *- c++ -*- -----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/pair_rebo_intel.cpp b/src/INTEL/pair_rebo_intel.cpp
index 75be02e06c..9333bd3a32 100644
--- a/src/INTEL/pair_rebo_intel.cpp
+++ b/src/INTEL/pair_rebo_intel.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/pair_rebo_intel.h b/src/INTEL/pair_rebo_intel.h
index 478a95e945..07856c05df 100644
--- a/src/INTEL/pair_rebo_intel.h
+++ b/src/INTEL/pair_rebo_intel.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/pair_sw_intel.cpp b/src/INTEL/pair_sw_intel.cpp
index a882f8bfba..e463d53b37 100644
--- a/src/INTEL/pair_sw_intel.cpp
+++ b/src/INTEL/pair_sw_intel.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/pair_sw_intel.h b/src/INTEL/pair_sw_intel.h
index fe6f1c0c8d..e0425421bc 100644
--- a/src/INTEL/pair_sw_intel.h
+++ b/src/INTEL/pair_sw_intel.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/pair_tersoff_intel.cpp b/src/INTEL/pair_tersoff_intel.cpp
index 42378c999c..758eca21ec 100644
--- a/src/INTEL/pair_tersoff_intel.cpp
+++ b/src/INTEL/pair_tersoff_intel.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/pair_tersoff_intel.h b/src/INTEL/pair_tersoff_intel.h
index a813acf196..14a0b7c520 100644
--- a/src/INTEL/pair_tersoff_intel.h
+++ b/src/INTEL/pair_tersoff_intel.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/pppm_disp_intel.cpp b/src/INTEL/pppm_disp_intel.cpp
index 7921dd157e..de72a50f22 100644
--- a/src/INTEL/pppm_disp_intel.cpp
+++ b/src/INTEL/pppm_disp_intel.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/pppm_disp_intel.h b/src/INTEL/pppm_disp_intel.h
index 7543688154..20c59c00e8 100644
--- a/src/INTEL/pppm_disp_intel.h
+++ b/src/INTEL/pppm_disp_intel.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/pppm_electrode_intel.cpp b/src/INTEL/pppm_electrode_intel.cpp
index da0f2fad3b..17ee7c0c34 100644
--- a/src/INTEL/pppm_electrode_intel.cpp
+++ b/src/INTEL/pppm_electrode_intel.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/pppm_electrode_intel.h b/src/INTEL/pppm_electrode_intel.h
index 048b148496..e0e21af43f 100644
--- a/src/INTEL/pppm_electrode_intel.h
+++ b/src/INTEL/pppm_electrode_intel.h
@@ -1,7 +1,7 @@
 /* *- c++ -*- -----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/pppm_intel.cpp b/src/INTEL/pppm_intel.cpp
index 72c5791f75..5b97bef59f 100644
--- a/src/INTEL/pppm_intel.cpp
+++ b/src/INTEL/pppm_intel.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/pppm_intel.h b/src/INTEL/pppm_intel.h
index bddd9a95a1..a016cfd4fa 100644
--- a/src/INTEL/pppm_intel.h
+++ b/src/INTEL/pppm_intel.h
@@ -2,7 +2,7 @@
 /* *- c++ -*- -----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/verlet_lrt_intel.cpp b/src/INTEL/verlet_lrt_intel.cpp
index 4102510c66..4459d69c8d 100644
--- a/src/INTEL/verlet_lrt_intel.cpp
+++ b/src/INTEL/verlet_lrt_intel.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTEL/verlet_lrt_intel.h b/src/INTEL/verlet_lrt_intel.h
index c976656ae3..f2e5a0bb99 100644
--- a/src/INTEL/verlet_lrt_intel.h
+++ b/src/INTEL/verlet_lrt_intel.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTERLAYER/interlayer_taper.h b/src/INTERLAYER/interlayer_taper.h
index a496daca5d..abf898fb00 100644
--- a/src/INTERLAYER/interlayer_taper.h
+++ b/src/INTERLAYER/interlayer_taper.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTERLAYER/pair_coul_shield.cpp b/src/INTERLAYER/pair_coul_shield.cpp
index 68873a3350..e647e1ea91 100644
--- a/src/INTERLAYER/pair_coul_shield.cpp
+++ b/src/INTERLAYER/pair_coul_shield.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTERLAYER/pair_coul_shield.h b/src/INTERLAYER/pair_coul_shield.h
index 9bc3a37fce..e4e6f3e827 100644
--- a/src/INTERLAYER/pair_coul_shield.h
+++ b/src/INTERLAYER/pair_coul_shield.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTERLAYER/pair_drip.cpp b/src/INTERLAYER/pair_drip.cpp
index 2bd6a16e8c..d677ea4048 100644
--- a/src/INTERLAYER/pair_drip.cpp
+++ b/src/INTERLAYER/pair_drip.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTERLAYER/pair_drip.h b/src/INTERLAYER/pair_drip.h
index 3678149776..c59c1d5b0d 100644
--- a/src/INTERLAYER/pair_drip.h
+++ b/src/INTERLAYER/pair_drip.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTERLAYER/pair_ilp_graphene_hbn.cpp b/src/INTERLAYER/pair_ilp_graphene_hbn.cpp
index 8e502a9f1f..c43ff7116c 100644
--- a/src/INTERLAYER/pair_ilp_graphene_hbn.cpp
+++ b/src/INTERLAYER/pair_ilp_graphene_hbn.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTERLAYER/pair_ilp_graphene_hbn.h b/src/INTERLAYER/pair_ilp_graphene_hbn.h
index de7bd3e02f..9987830b1d 100644
--- a/src/INTERLAYER/pair_ilp_graphene_hbn.h
+++ b/src/INTERLAYER/pair_ilp_graphene_hbn.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTERLAYER/pair_ilp_tmd.cpp b/src/INTERLAYER/pair_ilp_tmd.cpp
index 52119cbf12..2eaf9c0609 100644
--- a/src/INTERLAYER/pair_ilp_tmd.cpp
+++ b/src/INTERLAYER/pair_ilp_tmd.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTERLAYER/pair_ilp_tmd.h b/src/INTERLAYER/pair_ilp_tmd.h
index 8d5446d49c..8381c2e830 100644
--- a/src/INTERLAYER/pair_ilp_tmd.h
+++ b/src/INTERLAYER/pair_ilp_tmd.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTERLAYER/pair_kolmogorov_crespi_full.cpp b/src/INTERLAYER/pair_kolmogorov_crespi_full.cpp
index 0c005d53a2..befc5cf72e 100644
--- a/src/INTERLAYER/pair_kolmogorov_crespi_full.cpp
+++ b/src/INTERLAYER/pair_kolmogorov_crespi_full.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTERLAYER/pair_kolmogorov_crespi_full.h b/src/INTERLAYER/pair_kolmogorov_crespi_full.h
index 51fd3d8270..14b0a12d31 100644
--- a/src/INTERLAYER/pair_kolmogorov_crespi_full.h
+++ b/src/INTERLAYER/pair_kolmogorov_crespi_full.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTERLAYER/pair_kolmogorov_crespi_z.cpp b/src/INTERLAYER/pair_kolmogorov_crespi_z.cpp
index 144e09cb50..e9986d76d0 100644
--- a/src/INTERLAYER/pair_kolmogorov_crespi_z.cpp
+++ b/src/INTERLAYER/pair_kolmogorov_crespi_z.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTERLAYER/pair_kolmogorov_crespi_z.h b/src/INTERLAYER/pair_kolmogorov_crespi_z.h
index 2177b518e2..35335ca090 100644
--- a/src/INTERLAYER/pair_kolmogorov_crespi_z.h
+++ b/src/INTERLAYER/pair_kolmogorov_crespi_z.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTERLAYER/pair_lebedeva_z.cpp b/src/INTERLAYER/pair_lebedeva_z.cpp
index 95e23d3348..85915fbb34 100644
--- a/src/INTERLAYER/pair_lebedeva_z.cpp
+++ b/src/INTERLAYER/pair_lebedeva_z.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTERLAYER/pair_lebedeva_z.h b/src/INTERLAYER/pair_lebedeva_z.h
index 4e4fa3f6e3..0f3a22094f 100644
--- a/src/INTERLAYER/pair_lebedeva_z.h
+++ b/src/INTERLAYER/pair_lebedeva_z.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTERLAYER/pair_saip_metal.cpp b/src/INTERLAYER/pair_saip_metal.cpp
index bb23cad840..cc7acf5138 100644
--- a/src/INTERLAYER/pair_saip_metal.cpp
+++ b/src/INTERLAYER/pair_saip_metal.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTERLAYER/pair_saip_metal.h b/src/INTERLAYER/pair_saip_metal.h
index cd02f16524..8b2ab3442f 100644
--- a/src/INTERLAYER/pair_saip_metal.h
+++ b/src/INTERLAYER/pair_saip_metal.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KIM/fix_store_kim.cpp b/src/KIM/fix_store_kim.cpp
index e57f759e87..415ba4c410 100644
--- a/src/KIM/fix_store_kim.cpp
+++ b/src/KIM/fix_store_kim.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KIM/fix_store_kim.h b/src/KIM/fix_store_kim.h
index bc41f54390..cd37563cbb 100644
--- a/src/KIM/fix_store_kim.h
+++ b/src/KIM/fix_store_kim.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KIM/kim_command.cpp b/src/KIM/kim_command.cpp
index 06b651e377..97f90f4f10 100644
--- a/src/KIM/kim_command.cpp
+++ b/src/KIM/kim_command.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KIM/kim_command.h b/src/KIM/kim_command.h
index 1347aaea5f..0fcd833859 100644
--- a/src/KIM/kim_command.h
+++ b/src/KIM/kim_command.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KIM/kim_init.cpp b/src/KIM/kim_init.cpp
index 7c3e4c2361..037fb2857e 100644
--- a/src/KIM/kim_init.cpp
+++ b/src/KIM/kim_init.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KIM/kim_init.h b/src/KIM/kim_init.h
index 9224f05ebe..73fa35491c 100644
--- a/src/KIM/kim_init.h
+++ b/src/KIM/kim_init.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KIM/kim_interactions.cpp b/src/KIM/kim_interactions.cpp
index 3427d6fb57..7149c99a89 100644
--- a/src/KIM/kim_interactions.cpp
+++ b/src/KIM/kim_interactions.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KIM/kim_interactions.h b/src/KIM/kim_interactions.h
index 34da625604..dc70f7aac0 100644
--- a/src/KIM/kim_interactions.h
+++ b/src/KIM/kim_interactions.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KIM/kim_param.cpp b/src/KIM/kim_param.cpp
index d4dfb0ead6..6dfcfc10a9 100644
--- a/src/KIM/kim_param.cpp
+++ b/src/KIM/kim_param.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KIM/kim_param.h b/src/KIM/kim_param.h
index 409100f730..d160d2f1b1 100644
--- a/src/KIM/kim_param.h
+++ b/src/KIM/kim_param.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KIM/kim_property.cpp b/src/KIM/kim_property.cpp
index 8145533107..7d060ad8b1 100644
--- a/src/KIM/kim_property.cpp
+++ b/src/KIM/kim_property.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KIM/kim_property.h b/src/KIM/kim_property.h
index 11522186d0..7cc857cf6d 100644
--- a/src/KIM/kim_property.h
+++ b/src/KIM/kim_property.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KIM/kim_query.cpp b/src/KIM/kim_query.cpp
index f3d1815aed..fdd805df1e 100644
--- a/src/KIM/kim_query.cpp
+++ b/src/KIM/kim_query.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KIM/kim_query.h b/src/KIM/kim_query.h
index 1dd72a7a72..0071b691d9 100644
--- a/src/KIM/kim_query.h
+++ b/src/KIM/kim_query.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KIM/kim_units.cpp b/src/KIM/kim_units.cpp
index 1377e3c4ee..7c57e3b71a 100644
--- a/src/KIM/kim_units.cpp
+++ b/src/KIM/kim_units.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KIM/kim_units.h b/src/KIM/kim_units.h
index e5e9c2809a..e85760ab82 100644
--- a/src/KIM/kim_units.h
+++ b/src/KIM/kim_units.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp
index f3b53ac71f..34f3f82b6b 100644
--- a/src/KIM/pair_kim.cpp
+++ b/src/KIM/pair_kim.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KIM/pair_kim.h b/src/KIM/pair_kim.h
index 10c9c11a0e..90adb863e2 100644
--- a/src/KIM/pair_kim.h
+++ b/src/KIM/pair_kim.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/angle_charmm_kokkos.cpp b/src/KOKKOS/angle_charmm_kokkos.cpp
index 74ced2a934..8b41a93451 100644
--- a/src/KOKKOS/angle_charmm_kokkos.cpp
+++ b/src/KOKKOS/angle_charmm_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/angle_charmm_kokkos.h b/src/KOKKOS/angle_charmm_kokkos.h
index e52cdb0bb2..197f9160a0 100644
--- a/src/KOKKOS/angle_charmm_kokkos.h
+++ b/src/KOKKOS/angle_charmm_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/angle_class2_kokkos.cpp b/src/KOKKOS/angle_class2_kokkos.cpp
index 2a386f6489..8f77ab4c94 100644
--- a/src/KOKKOS/angle_class2_kokkos.cpp
+++ b/src/KOKKOS/angle_class2_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/angle_class2_kokkos.h b/src/KOKKOS/angle_class2_kokkos.h
index 9fb737187f..81bed169bc 100644
--- a/src/KOKKOS/angle_class2_kokkos.h
+++ b/src/KOKKOS/angle_class2_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/angle_cosine_kokkos.cpp b/src/KOKKOS/angle_cosine_kokkos.cpp
index 8b3360988f..24d1b5caea 100644
--- a/src/KOKKOS/angle_cosine_kokkos.cpp
+++ b/src/KOKKOS/angle_cosine_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/angle_cosine_kokkos.h b/src/KOKKOS/angle_cosine_kokkos.h
index b4d074c05a..33b80f5a5f 100644
--- a/src/KOKKOS/angle_cosine_kokkos.h
+++ b/src/KOKKOS/angle_cosine_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/angle_harmonic_kokkos.cpp b/src/KOKKOS/angle_harmonic_kokkos.cpp
index 6342c2f46f..1d8ada4bd9 100644
--- a/src/KOKKOS/angle_harmonic_kokkos.cpp
+++ b/src/KOKKOS/angle_harmonic_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/angle_harmonic_kokkos.h b/src/KOKKOS/angle_harmonic_kokkos.h
index dc635a9be2..ce4b9d9976 100644
--- a/src/KOKKOS/angle_harmonic_kokkos.h
+++ b/src/KOKKOS/angle_harmonic_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/atom_kokkos.cpp b/src/KOKKOS/atom_kokkos.cpp
index 071ce7bc23..1984d631c3 100644
--- a/src/KOKKOS/atom_kokkos.cpp
+++ b/src/KOKKOS/atom_kokkos.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/atom_kokkos.h b/src/KOKKOS/atom_kokkos.h
index 89cf6c1d6e..8754c9bb51 100644
--- a/src/KOKKOS/atom_kokkos.h
+++ b/src/KOKKOS/atom_kokkos.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/atom_map_kokkos.cpp b/src/KOKKOS/atom_map_kokkos.cpp
index a76941bd8f..f8cc5ab2c4 100644
--- a/src/KOKKOS/atom_map_kokkos.cpp
+++ b/src/KOKKOS/atom_map_kokkos.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/atom_vec_angle_kokkos.cpp b/src/KOKKOS/atom_vec_angle_kokkos.cpp
index dd37d1a838..cbd3274606 100644
--- a/src/KOKKOS/atom_vec_angle_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_angle_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/atom_vec_angle_kokkos.h b/src/KOKKOS/atom_vec_angle_kokkos.h
index 5dec05f9db..6aa417c29c 100644
--- a/src/KOKKOS/atom_vec_angle_kokkos.h
+++ b/src/KOKKOS/atom_vec_angle_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/atom_vec_atomic_kokkos.cpp b/src/KOKKOS/atom_vec_atomic_kokkos.cpp
index 0a78b42227..85f558feb2 100644
--- a/src/KOKKOS/atom_vec_atomic_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_atomic_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/atom_vec_atomic_kokkos.h b/src/KOKKOS/atom_vec_atomic_kokkos.h
index bc4004d2c0..6dbe14662c 100644
--- a/src/KOKKOS/atom_vec_atomic_kokkos.h
+++ b/src/KOKKOS/atom_vec_atomic_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale AtomicKokkos/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/atom_vec_bond_kokkos.cpp b/src/KOKKOS/atom_vec_bond_kokkos.cpp
index ea70f15dcb..e18ff1832f 100644
--- a/src/KOKKOS/atom_vec_bond_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_bond_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/atom_vec_bond_kokkos.h b/src/KOKKOS/atom_vec_bond_kokkos.h
index eb3fca3130..9942bc28fb 100644
--- a/src/KOKKOS/atom_vec_bond_kokkos.h
+++ b/src/KOKKOS/atom_vec_bond_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/atom_vec_charge_kokkos.cpp b/src/KOKKOS/atom_vec_charge_kokkos.cpp
index 3c0e1d46bb..003fd50b50 100644
--- a/src/KOKKOS/atom_vec_charge_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_charge_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/atom_vec_charge_kokkos.h b/src/KOKKOS/atom_vec_charge_kokkos.h
index ceca4c8688..ef00c5c609 100644
--- a/src/KOKKOS/atom_vec_charge_kokkos.h
+++ b/src/KOKKOS/atom_vec_charge_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.cpp b/src/KOKKOS/atom_vec_dpd_kokkos.cpp
index 1b7ccd97d0..392e2eba69 100644
--- a/src/KOKKOS/atom_vec_dpd_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_dpd_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.h b/src/KOKKOS/atom_vec_dpd_kokkos.h
index 1a6b62f4af..89b6260b4a 100644
--- a/src/KOKKOS/atom_vec_dpd_kokkos.h
+++ b/src/KOKKOS/atom_vec_dpd_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale AtomicKokkos/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/atom_vec_full_kokkos.cpp b/src/KOKKOS/atom_vec_full_kokkos.cpp
index 7322a75b11..3663bf8072 100644
--- a/src/KOKKOS/atom_vec_full_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_full_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/atom_vec_full_kokkos.h b/src/KOKKOS/atom_vec_full_kokkos.h
index c1fa9242f4..6fba3f69ed 100644
--- a/src/KOKKOS/atom_vec_full_kokkos.h
+++ b/src/KOKKOS/atom_vec_full_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp
index c733e5fe18..3230d17183 100644
--- a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/atom_vec_hybrid_kokkos.h b/src/KOKKOS/atom_vec_hybrid_kokkos.h
index 6578ecdb9e..02a6a7ee35 100644
--- a/src/KOKKOS/atom_vec_hybrid_kokkos.h
+++ b/src/KOKKOS/atom_vec_hybrid_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/atom_vec_kokkos.cpp b/src/KOKKOS/atom_vec_kokkos.cpp
index 931cd8d8f4..12b6a5e1af 100644
--- a/src/KOKKOS/atom_vec_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/atom_vec_kokkos.h b/src/KOKKOS/atom_vec_kokkos.h
index 969b4f7474..0c8174ed9c 100644
--- a/src/KOKKOS/atom_vec_kokkos.h
+++ b/src/KOKKOS/atom_vec_kokkos.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/atom_vec_molecular_kokkos.cpp b/src/KOKKOS/atom_vec_molecular_kokkos.cpp
index 123adedbdf..0ce601406e 100644
--- a/src/KOKKOS/atom_vec_molecular_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_molecular_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/atom_vec_molecular_kokkos.h b/src/KOKKOS/atom_vec_molecular_kokkos.h
index 418d800c7b..2f7d9b68d1 100644
--- a/src/KOKKOS/atom_vec_molecular_kokkos.h
+++ b/src/KOKKOS/atom_vec_molecular_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/atom_vec_sphere_kokkos.cpp b/src/KOKKOS/atom_vec_sphere_kokkos.cpp
index 206d6c832c..7694cf9d69 100644
--- a/src/KOKKOS/atom_vec_sphere_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_sphere_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/atom_vec_sphere_kokkos.h b/src/KOKKOS/atom_vec_sphere_kokkos.h
index 05bfeb6eb4..a198a2ccce 100644
--- a/src/KOKKOS/atom_vec_sphere_kokkos.h
+++ b/src/KOKKOS/atom_vec_sphere_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/atom_vec_spin_kokkos.cpp b/src/KOKKOS/atom_vec_spin_kokkos.cpp
index 7722241756..2cbf6339e1 100644
--- a/src/KOKKOS/atom_vec_spin_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_spin_kokkos.cpp
@@ -3,7 +3,7 @@
 
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/atom_vec_spin_kokkos.h b/src/KOKKOS/atom_vec_spin_kokkos.h
index ab0d14e08e..a07d80b440 100644
--- a/src/KOKKOS/atom_vec_spin_kokkos.h
+++ b/src/KOKKOS/atom_vec_spin_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/bond_class2_kokkos.cpp b/src/KOKKOS/bond_class2_kokkos.cpp
index b4e87b4119..eeecc385b0 100644
--- a/src/KOKKOS/bond_class2_kokkos.cpp
+++ b/src/KOKKOS/bond_class2_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/bond_class2_kokkos.h b/src/KOKKOS/bond_class2_kokkos.h
index b6017c1c94..0eb3c4d39a 100644
--- a/src/KOKKOS/bond_class2_kokkos.h
+++ b/src/KOKKOS/bond_class2_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/bond_fene_kokkos.cpp b/src/KOKKOS/bond_fene_kokkos.cpp
index e988262901..0a294bde36 100644
--- a/src/KOKKOS/bond_fene_kokkos.cpp
+++ b/src/KOKKOS/bond_fene_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/bond_fene_kokkos.h b/src/KOKKOS/bond_fene_kokkos.h
index 845ebd98da..e2ba64a114 100644
--- a/src/KOKKOS/bond_fene_kokkos.h
+++ b/src/KOKKOS/bond_fene_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/bond_harmonic_kokkos.cpp b/src/KOKKOS/bond_harmonic_kokkos.cpp
index 9b99ab0f4c..7dcdf24c66 100644
--- a/src/KOKKOS/bond_harmonic_kokkos.cpp
+++ b/src/KOKKOS/bond_harmonic_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/bond_harmonic_kokkos.h b/src/KOKKOS/bond_harmonic_kokkos.h
index 2f0e68933b..837e669b98 100644
--- a/src/KOKKOS/bond_harmonic_kokkos.h
+++ b/src/KOKKOS/bond_harmonic_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/comm_kokkos.cpp b/src/KOKKOS/comm_kokkos.cpp
index 4883838273..a7f36f4802 100644
--- a/src/KOKKOS/comm_kokkos.cpp
+++ b/src/KOKKOS/comm_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/comm_kokkos.h b/src/KOKKOS/comm_kokkos.h
index 3fcce82e2c..24024514a5 100644
--- a/src/KOKKOS/comm_kokkos.h
+++ b/src/KOKKOS/comm_kokkos.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/comm_tiled_kokkos.cpp b/src/KOKKOS/comm_tiled_kokkos.cpp
index 1a0603b25e..c320abeab2 100644
--- a/src/KOKKOS/comm_tiled_kokkos.cpp
+++ b/src/KOKKOS/comm_tiled_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/comm_tiled_kokkos.h b/src/KOKKOS/comm_tiled_kokkos.h
index 61c1d5ea16..833dc38294 100644
--- a/src/KOKKOS/comm_tiled_kokkos.h
+++ b/src/KOKKOS/comm_tiled_kokkos.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp b/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp
index 7873bd0d92..8049dafee7 100644
--- a/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp
+++ b/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/compute_ave_sphere_atom_kokkos.h b/src/KOKKOS/compute_ave_sphere_atom_kokkos.h
index 1ddf943e7d..5ba3277ee9 100644
--- a/src/KOKKOS/compute_ave_sphere_atom_kokkos.h
+++ b/src/KOKKOS/compute_ave_sphere_atom_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/compute_coord_atom_kokkos.cpp b/src/KOKKOS/compute_coord_atom_kokkos.cpp
index e877400028..713f4f7361 100644
--- a/src/KOKKOS/compute_coord_atom_kokkos.cpp
+++ b/src/KOKKOS/compute_coord_atom_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/compute_coord_atom_kokkos.h b/src/KOKKOS/compute_coord_atom_kokkos.h
index 46a297cdf3..315288d3bf 100644
--- a/src/KOKKOS/compute_coord_atom_kokkos.h
+++ b/src/KOKKOS/compute_coord_atom_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/compute_orientorder_atom_kokkos.cpp b/src/KOKKOS/compute_orientorder_atom_kokkos.cpp
index 29683f1ca4..fa4dccb0ac 100644
--- a/src/KOKKOS/compute_orientorder_atom_kokkos.cpp
+++ b/src/KOKKOS/compute_orientorder_atom_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/compute_orientorder_atom_kokkos.h b/src/KOKKOS/compute_orientorder_atom_kokkos.h
index ef1f874a12..c490b62c30 100644
--- a/src/KOKKOS/compute_orientorder_atom_kokkos.h
+++ b/src/KOKKOS/compute_orientorder_atom_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/compute_temp_deform_kokkos.cpp b/src/KOKKOS/compute_temp_deform_kokkos.cpp
index eb8a75f04c..55db344d6a 100644
--- a/src/KOKKOS/compute_temp_deform_kokkos.cpp
+++ b/src/KOKKOS/compute_temp_deform_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/compute_temp_deform_kokkos.h b/src/KOKKOS/compute_temp_deform_kokkos.h
index 7df399df34..17f0f6e0ab 100644
--- a/src/KOKKOS/compute_temp_deform_kokkos.h
+++ b/src/KOKKOS/compute_temp_deform_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/compute_temp_kokkos.cpp b/src/KOKKOS/compute_temp_kokkos.cpp
index e9198dc9db..3bee2a220f 100644
--- a/src/KOKKOS/compute_temp_kokkos.cpp
+++ b/src/KOKKOS/compute_temp_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/compute_temp_kokkos.h b/src/KOKKOS/compute_temp_kokkos.h
index c54ee05b45..0bc56f13ba 100644
--- a/src/KOKKOS/compute_temp_kokkos.h
+++ b/src/KOKKOS/compute_temp_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/dihedral_charmm_kokkos.cpp b/src/KOKKOS/dihedral_charmm_kokkos.cpp
index 70a40b2d98..8c2b442856 100644
--- a/src/KOKKOS/dihedral_charmm_kokkos.cpp
+++ b/src/KOKKOS/dihedral_charmm_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/dihedral_charmm_kokkos.h b/src/KOKKOS/dihedral_charmm_kokkos.h
index 34d09d28ed..96a9d2ffc1 100644
--- a/src/KOKKOS/dihedral_charmm_kokkos.h
+++ b/src/KOKKOS/dihedral_charmm_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/dihedral_class2_kokkos.cpp b/src/KOKKOS/dihedral_class2_kokkos.cpp
index 2ecaf3003e..2d6032600b 100644
--- a/src/KOKKOS/dihedral_class2_kokkos.cpp
+++ b/src/KOKKOS/dihedral_class2_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/dihedral_class2_kokkos.h b/src/KOKKOS/dihedral_class2_kokkos.h
index 600c5c05f3..6e1dceb0cf 100644
--- a/src/KOKKOS/dihedral_class2_kokkos.h
+++ b/src/KOKKOS/dihedral_class2_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/dihedral_harmonic_kokkos.cpp b/src/KOKKOS/dihedral_harmonic_kokkos.cpp
index 9beb16f17f..96287946ea 100644
--- a/src/KOKKOS/dihedral_harmonic_kokkos.cpp
+++ b/src/KOKKOS/dihedral_harmonic_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/dihedral_harmonic_kokkos.h b/src/KOKKOS/dihedral_harmonic_kokkos.h
index 5c329fc1a3..e73f19afd1 100644
--- a/src/KOKKOS/dihedral_harmonic_kokkos.h
+++ b/src/KOKKOS/dihedral_harmonic_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/dihedral_opls_kokkos.cpp b/src/KOKKOS/dihedral_opls_kokkos.cpp
index e4a4008c23..670faa9e84 100644
--- a/src/KOKKOS/dihedral_opls_kokkos.cpp
+++ b/src/KOKKOS/dihedral_opls_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/dihedral_opls_kokkos.h b/src/KOKKOS/dihedral_opls_kokkos.h
index fdad649d6a..886f4abcae 100644
--- a/src/KOKKOS/dihedral_opls_kokkos.h
+++ b/src/KOKKOS/dihedral_opls_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/domain_kokkos.cpp b/src/KOKKOS/domain_kokkos.cpp
index 8408957ff9..379aa20ec8 100644
--- a/src/KOKKOS/domain_kokkos.cpp
+++ b/src/KOKKOS/domain_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/domain_kokkos.h b/src/KOKKOS/domain_kokkos.h
index 28319c4197..1693424d34 100644
--- a/src/KOKKOS/domain_kokkos.h
+++ b/src/KOKKOS/domain_kokkos.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/dynamical_matrix_kokkos.cpp b/src/KOKKOS/dynamical_matrix_kokkos.cpp
index 0075324ac4..48fe02258b 100644
--- a/src/KOKKOS/dynamical_matrix_kokkos.cpp
+++ b/src/KOKKOS/dynamical_matrix_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/dynamical_matrix_kokkos.h b/src/KOKKOS/dynamical_matrix_kokkos.h
index 861ff80f4f..e69a5ae548 100644
--- a/src/KOKKOS/dynamical_matrix_kokkos.h
+++ b/src/KOKKOS/dynamical_matrix_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fft3d_kokkos.cpp b/src/KOKKOS/fft3d_kokkos.cpp
index f2dd9df7da..82e4140f77 100644
--- a/src/KOKKOS/fft3d_kokkos.cpp
+++ b/src/KOKKOS/fft3d_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fft3d_kokkos.h b/src/KOKKOS/fft3d_kokkos.h
index f4bc3fe58a..a0489f69bb 100644
--- a/src/KOKKOS/fft3d_kokkos.h
+++ b/src/KOKKOS/fft3d_kokkos.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fftdata_kokkos.h b/src/KOKKOS/fftdata_kokkos.h
index 388ecbb963..8f7bf7d234 100644
--- a/src/KOKKOS/fftdata_kokkos.h
+++ b/src/KOKKOS/fftdata_kokkos.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_acks2_reaxff_kokkos.cpp b/src/KOKKOS/fix_acks2_reaxff_kokkos.cpp
index 8fa352c03d..e40cfc99f7 100644
--- a/src/KOKKOS/fix_acks2_reaxff_kokkos.cpp
+++ b/src/KOKKOS/fix_acks2_reaxff_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_acks2_reaxff_kokkos.h b/src/KOKKOS/fix_acks2_reaxff_kokkos.h
index e81479d3ba..664f4dcb81 100644
--- a/src/KOKKOS/fix_acks2_reaxff_kokkos.h
+++ b/src/KOKKOS/fix_acks2_reaxff_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_deform_kokkos.cpp b/src/KOKKOS/fix_deform_kokkos.cpp
index 104ac41188..cdfbeb1a60 100644
--- a/src/KOKKOS/fix_deform_kokkos.cpp
+++ b/src/KOKKOS/fix_deform_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_deform_kokkos.h b/src/KOKKOS/fix_deform_kokkos.h
index 298260a8fa..32140c8766 100644
--- a/src/KOKKOS/fix_deform_kokkos.h
+++ b/src/KOKKOS/fix_deform_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_dpd_energy_kokkos.cpp b/src/KOKKOS/fix_dpd_energy_kokkos.cpp
index d45af7df71..4106aed711 100644
--- a/src/KOKKOS/fix_dpd_energy_kokkos.cpp
+++ b/src/KOKKOS/fix_dpd_energy_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_dpd_energy_kokkos.h b/src/KOKKOS/fix_dpd_energy_kokkos.h
index 9e52eab9cc..a8f7ec2530 100644
--- a/src/KOKKOS/fix_dpd_energy_kokkos.h
+++ b/src/KOKKOS/fix_dpd_energy_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_enforce2d_kokkos.cpp b/src/KOKKOS/fix_enforce2d_kokkos.cpp
index ea2ebf3f47..11402e4568 100644
--- a/src/KOKKOS/fix_enforce2d_kokkos.cpp
+++ b/src/KOKKOS/fix_enforce2d_kokkos.cpp
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_enforce2d_kokkos.h b/src/KOKKOS/fix_enforce2d_kokkos.h
index 33967f19f3..cd6903f6c9 100644
--- a/src/KOKKOS/fix_enforce2d_kokkos.h
+++ b/src/KOKKOS/fix_enforce2d_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp
index 68247f6918..309eaeeebf 100644
--- a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp
+++ b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.h b/src/KOKKOS/fix_eos_table_rx_kokkos.h
index 84db3f0eb9..6a50b21b68 100644
--- a/src/KOKKOS/fix_eos_table_rx_kokkos.h
+++ b/src/KOKKOS/fix_eos_table_rx_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_freeze_kokkos.cpp b/src/KOKKOS/fix_freeze_kokkos.cpp
index 9a486a3fcc..44d3fb5b1b 100644
--- a/src/KOKKOS/fix_freeze_kokkos.cpp
+++ b/src/KOKKOS/fix_freeze_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_freeze_kokkos.h b/src/KOKKOS/fix_freeze_kokkos.h
index 28438d5f91..0a134030fb 100644
--- a/src/KOKKOS/fix_freeze_kokkos.h
+++ b/src/KOKKOS/fix_freeze_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_gravity_kokkos.cpp b/src/KOKKOS/fix_gravity_kokkos.cpp
index 63ac87a786..42a16eda78 100644
--- a/src/KOKKOS/fix_gravity_kokkos.cpp
+++ b/src/KOKKOS/fix_gravity_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_gravity_kokkos.h b/src/KOKKOS/fix_gravity_kokkos.h
index 779da5a8b0..8df695a8df 100644
--- a/src/KOKKOS/fix_gravity_kokkos.h
+++ b/src/KOKKOS/fix_gravity_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_langevin_kokkos.cpp b/src/KOKKOS/fix_langevin_kokkos.cpp
index 1e2930626e..b7305644c9 100644
--- a/src/KOKKOS/fix_langevin_kokkos.cpp
+++ b/src/KOKKOS/fix_langevin_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_langevin_kokkos.h b/src/KOKKOS/fix_langevin_kokkos.h
index c570cb26cb..43f809d548 100644
--- a/src/KOKKOS/fix_langevin_kokkos.h
+++ b/src/KOKKOS/fix_langevin_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_minimize_kokkos.cpp b/src/KOKKOS/fix_minimize_kokkos.cpp
index f78e55f10a..07c78e86a3 100644
--- a/src/KOKKOS/fix_minimize_kokkos.cpp
+++ b/src/KOKKOS/fix_minimize_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_minimize_kokkos.h b/src/KOKKOS/fix_minimize_kokkos.h
index af0f9c20f7..e84cbd1ec2 100644
--- a/src/KOKKOS/fix_minimize_kokkos.h
+++ b/src/KOKKOS/fix_minimize_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_momentum_kokkos.cpp b/src/KOKKOS/fix_momentum_kokkos.cpp
index a92c5f46ac..b9220a417f 100644
--- a/src/KOKKOS/fix_momentum_kokkos.cpp
+++ b/src/KOKKOS/fix_momentum_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_momentum_kokkos.h b/src/KOKKOS/fix_momentum_kokkos.h
index bb68c52d97..3bb46035fe 100644
--- a/src/KOKKOS/fix_momentum_kokkos.h
+++ b/src/KOKKOS/fix_momentum_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_neigh_history_kokkos.cpp b/src/KOKKOS/fix_neigh_history_kokkos.cpp
index 4837148ee0..4a652783af 100644
--- a/src/KOKKOS/fix_neigh_history_kokkos.cpp
+++ b/src/KOKKOS/fix_neigh_history_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_neigh_history_kokkos.h b/src/KOKKOS/fix_neigh_history_kokkos.h
index e27d92bee8..7885160eeb 100644
--- a/src/KOKKOS/fix_neigh_history_kokkos.h
+++ b/src/KOKKOS/fix_neigh_history_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_nh_kokkos.cpp b/src/KOKKOS/fix_nh_kokkos.cpp
index 722f52557e..939b88889c 100644
--- a/src/KOKKOS/fix_nh_kokkos.cpp
+++ b/src/KOKKOS/fix_nh_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_nh_kokkos.h b/src/KOKKOS/fix_nh_kokkos.h
index d004815a8e..c6669d60d0 100644
--- a/src/KOKKOS/fix_nh_kokkos.h
+++ b/src/KOKKOS/fix_nh_kokkos.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_nph_kokkos.cpp b/src/KOKKOS/fix_nph_kokkos.cpp
index 81a79473b7..89e7ff0776 100644
--- a/src/KOKKOS/fix_nph_kokkos.cpp
+++ b/src/KOKKOS/fix_nph_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_nph_kokkos.h b/src/KOKKOS/fix_nph_kokkos.h
index e276ab0f43..2d144c97ac 100644
--- a/src/KOKKOS/fix_nph_kokkos.h
+++ b/src/KOKKOS/fix_nph_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_npt_kokkos.cpp b/src/KOKKOS/fix_npt_kokkos.cpp
index 127c9f3453..d646490661 100644
--- a/src/KOKKOS/fix_npt_kokkos.cpp
+++ b/src/KOKKOS/fix_npt_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_npt_kokkos.h b/src/KOKKOS/fix_npt_kokkos.h
index b2b26c0742..3c6ab00c39 100644
--- a/src/KOKKOS/fix_npt_kokkos.h
+++ b/src/KOKKOS/fix_npt_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_nve_kokkos.cpp b/src/KOKKOS/fix_nve_kokkos.cpp
index 5ceb86f6a4..5dcb611d41 100644
--- a/src/KOKKOS/fix_nve_kokkos.cpp
+++ b/src/KOKKOS/fix_nve_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_nve_kokkos.h b/src/KOKKOS/fix_nve_kokkos.h
index cb0e982aeb..215aacb4a0 100644
--- a/src/KOKKOS/fix_nve_kokkos.h
+++ b/src/KOKKOS/fix_nve_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_nve_sphere_kokkos.cpp b/src/KOKKOS/fix_nve_sphere_kokkos.cpp
index 12b170acee..a1e8e76cd8 100644
--- a/src/KOKKOS/fix_nve_sphere_kokkos.cpp
+++ b/src/KOKKOS/fix_nve_sphere_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_nve_sphere_kokkos.h b/src/KOKKOS/fix_nve_sphere_kokkos.h
index 2f85fea1b9..551e64eb5c 100644
--- a/src/KOKKOS/fix_nve_sphere_kokkos.h
+++ b/src/KOKKOS/fix_nve_sphere_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_nvt_kokkos.cpp b/src/KOKKOS/fix_nvt_kokkos.cpp
index 92fec733fa..d98ba5c163 100644
--- a/src/KOKKOS/fix_nvt_kokkos.cpp
+++ b/src/KOKKOS/fix_nvt_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_nvt_kokkos.h b/src/KOKKOS/fix_nvt_kokkos.h
index ef6957bf72..56febf9dbc 100644
--- a/src/KOKKOS/fix_nvt_kokkos.h
+++ b/src/KOKKOS/fix_nvt_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_nvt_sllod_kokkos.cpp b/src/KOKKOS/fix_nvt_sllod_kokkos.cpp
index 8f3d830507..d9fca7e0e9 100644
--- a/src/KOKKOS/fix_nvt_sllod_kokkos.cpp
+++ b/src/KOKKOS/fix_nvt_sllod_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/
-   Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org, Sandia National Laboratories
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_nvt_sllod_kokkos.h b/src/KOKKOS/fix_nvt_sllod_kokkos.h
index 1ae9a19729..2fc0dd3afd 100644
--- a/src/KOKKOS/fix_nvt_sllod_kokkos.h
+++ b/src/KOKKOS/fix_nvt_sllod_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_property_atom_kokkos.cpp b/src/KOKKOS/fix_property_atom_kokkos.cpp
index 97931f5d67..2c515510ee 100644
--- a/src/KOKKOS/fix_property_atom_kokkos.cpp
+++ b/src/KOKKOS/fix_property_atom_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_property_atom_kokkos.h b/src/KOKKOS/fix_property_atom_kokkos.h
index 42de42093b..90eddc98e0 100644
--- a/src/KOKKOS/fix_property_atom_kokkos.h
+++ b/src/KOKKOS/fix_property_atom_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_qeq_reaxff_kokkos.cpp b/src/KOKKOS/fix_qeq_reaxff_kokkos.cpp
index 43fd832700..40828013ed 100644
--- a/src/KOKKOS/fix_qeq_reaxff_kokkos.cpp
+++ b/src/KOKKOS/fix_qeq_reaxff_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_qeq_reaxff_kokkos.h b/src/KOKKOS/fix_qeq_reaxff_kokkos.h
index bd38522811..9db491c6d6 100644
--- a/src/KOKKOS/fix_qeq_reaxff_kokkos.h
+++ b/src/KOKKOS/fix_qeq_reaxff_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_reaxff_bonds_kokkos.cpp b/src/KOKKOS/fix_reaxff_bonds_kokkos.cpp
index 36830f9a00..7d9e3745ec 100644
--- a/src/KOKKOS/fix_reaxff_bonds_kokkos.cpp
+++ b/src/KOKKOS/fix_reaxff_bonds_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_reaxff_bonds_kokkos.h b/src/KOKKOS/fix_reaxff_bonds_kokkos.h
index fda20f7344..29c8d457fd 100644
--- a/src/KOKKOS/fix_reaxff_bonds_kokkos.h
+++ b/src/KOKKOS/fix_reaxff_bonds_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_reaxff_species_kokkos.cpp b/src/KOKKOS/fix_reaxff_species_kokkos.cpp
index 2ae14571aa..757e0484b5 100644
--- a/src/KOKKOS/fix_reaxff_species_kokkos.cpp
+++ b/src/KOKKOS/fix_reaxff_species_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_reaxff_species_kokkos.h b/src/KOKKOS/fix_reaxff_species_kokkos.h
index 2dae02822e..1848825a19 100644
--- a/src/KOKKOS/fix_reaxff_species_kokkos.h
+++ b/src/KOKKOS/fix_reaxff_species_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_rx_kokkos.cpp b/src/KOKKOS/fix_rx_kokkos.cpp
index c4254043f6..963fb32a1a 100644
--- a/src/KOKKOS/fix_rx_kokkos.cpp
+++ b/src/KOKKOS/fix_rx_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_rx_kokkos.h b/src/KOKKOS/fix_rx_kokkos.h
index 28c27cacd5..fba67de7bd 100644
--- a/src/KOKKOS/fix_rx_kokkos.h
+++ b/src/KOKKOS/fix_rx_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_setforce_kokkos.cpp b/src/KOKKOS/fix_setforce_kokkos.cpp
index 3b8165670e..4b1c31bec0 100644
--- a/src/KOKKOS/fix_setforce_kokkos.cpp
+++ b/src/KOKKOS/fix_setforce_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_setforce_kokkos.h b/src/KOKKOS/fix_setforce_kokkos.h
index dc468aa415..4ed2cc5f0e 100644
--- a/src/KOKKOS/fix_setforce_kokkos.h
+++ b/src/KOKKOS/fix_setforce_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_shake_kokkos.cpp b/src/KOKKOS/fix_shake_kokkos.cpp
index a24c47c1e2..49039ff7af 100644
--- a/src/KOKKOS/fix_shake_kokkos.cpp
+++ b/src/KOKKOS/fix_shake_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_shake_kokkos.h b/src/KOKKOS/fix_shake_kokkos.h
index 027b36b100..5e13731536 100644
--- a/src/KOKKOS/fix_shake_kokkos.h
+++ b/src/KOKKOS/fix_shake_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp
index 035a2ffbb8..77b90f6739 100644
--- a/src/KOKKOS/fix_shardlow_kokkos.cpp
+++ b/src/KOKKOS/fix_shardlow_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_shardlow_kokkos.h b/src/KOKKOS/fix_shardlow_kokkos.h
index 7d3ace56c8..ab4f0fe578 100644
--- a/src/KOKKOS/fix_shardlow_kokkos.h
+++ b/src/KOKKOS/fix_shardlow_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_wall_lj93_kokkos.cpp b/src/KOKKOS/fix_wall_lj93_kokkos.cpp
index f34a79430b..03bf6cf8ea 100644
--- a/src/KOKKOS/fix_wall_lj93_kokkos.cpp
+++ b/src/KOKKOS/fix_wall_lj93_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_wall_lj93_kokkos.h b/src/KOKKOS/fix_wall_lj93_kokkos.h
index d507f571a5..2bc78f3781 100644
--- a/src/KOKKOS/fix_wall_lj93_kokkos.h
+++ b/src/KOKKOS/fix_wall_lj93_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_wall_reflect_kokkos.cpp b/src/KOKKOS/fix_wall_reflect_kokkos.cpp
index 15aca43b57..32b9ee61b1 100644
--- a/src/KOKKOS/fix_wall_reflect_kokkos.cpp
+++ b/src/KOKKOS/fix_wall_reflect_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/fix_wall_reflect_kokkos.h b/src/KOKKOS/fix_wall_reflect_kokkos.h
index b6aba1fa02..ca8476b3b5 100644
--- a/src/KOKKOS/fix_wall_reflect_kokkos.h
+++ b/src/KOKKOS/fix_wall_reflect_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/gridcomm_kokkos.cpp b/src/KOKKOS/gridcomm_kokkos.cpp
index 4a0985219b..076c733642 100644
--- a/src/KOKKOS/gridcomm_kokkos.cpp
+++ b/src/KOKKOS/gridcomm_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/gridcomm_kokkos.h b/src/KOKKOS/gridcomm_kokkos.h
index e067dd27e5..410ac59419 100644
--- a/src/KOKKOS/gridcomm_kokkos.h
+++ b/src/KOKKOS/gridcomm_kokkos.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/improper_class2_kokkos.cpp b/src/KOKKOS/improper_class2_kokkos.cpp
index c2da884558..f1ed6fdbc0 100644
--- a/src/KOKKOS/improper_class2_kokkos.cpp
+++ b/src/KOKKOS/improper_class2_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/improper_class2_kokkos.h b/src/KOKKOS/improper_class2_kokkos.h
index b0500c606d..da939b69b0 100644
--- a/src/KOKKOS/improper_class2_kokkos.h
+++ b/src/KOKKOS/improper_class2_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/improper_harmonic_kokkos.cpp b/src/KOKKOS/improper_harmonic_kokkos.cpp
index 77f24a7cf7..1d217461d0 100644
--- a/src/KOKKOS/improper_harmonic_kokkos.cpp
+++ b/src/KOKKOS/improper_harmonic_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/improper_harmonic_kokkos.h b/src/KOKKOS/improper_harmonic_kokkos.h
index ae4cc26fe0..8bd206aaf0 100644
--- a/src/KOKKOS/improper_harmonic_kokkos.h
+++ b/src/KOKKOS/improper_harmonic_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/kissfft_kokkos.h b/src/KOKKOS/kissfft_kokkos.h
index 48180828a3..265677a21c 100644
--- a/src/KOKKOS/kissfft_kokkos.h
+++ b/src/KOKKOS/kissfft_kokkos.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp
index b1a8e07b03..33ce67a23c 100644
--- a/src/KOKKOS/kokkos.cpp
+++ b/src/KOKKOS/kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/kokkos.h b/src/KOKKOS/kokkos.h
index 07d172e524..c99b44d246 100644
--- a/src/KOKKOS/kokkos.h
+++ b/src/KOKKOS/kokkos.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/kokkos_base.h b/src/KOKKOS/kokkos_base.h
index f18d55eec2..3f16f7088c 100644
--- a/src/KOKKOS/kokkos_base.h
+++ b/src/KOKKOS/kokkos_base.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/kokkos_base_fft.h b/src/KOKKOS/kokkos_base_fft.h
index 669b60bc0b..55805acfd1 100644
--- a/src/KOKKOS/kokkos_base_fft.h
+++ b/src/KOKKOS/kokkos_base_fft.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/kokkos_type.h b/src/KOKKOS/kokkos_type.h
index a537851829..0995199d50 100644
--- a/src/KOKKOS/kokkos_type.h
+++ b/src/KOKKOS/kokkos_type.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/math_special_kokkos.h b/src/KOKKOS/math_special_kokkos.h
index 802d1c2979..bf2f17b5da 100644
--- a/src/KOKKOS/math_special_kokkos.h
+++ b/src/KOKKOS/math_special_kokkos.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/memory_kokkos.h b/src/KOKKOS/memory_kokkos.h
index b421bcc825..cd163373f3 100644
--- a/src/KOKKOS/memory_kokkos.h
+++ b/src/KOKKOS/memory_kokkos.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/min_cg_kokkos.cpp b/src/KOKKOS/min_cg_kokkos.cpp
index 53c4031f9b..d9a7088c3b 100644
--- a/src/KOKKOS/min_cg_kokkos.cpp
+++ b/src/KOKKOS/min_cg_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/min_cg_kokkos.h b/src/KOKKOS/min_cg_kokkos.h
index 4eded98003..40b97b4ab4 100644
--- a/src/KOKKOS/min_cg_kokkos.h
+++ b/src/KOKKOS/min_cg_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/min_kokkos.cpp b/src/KOKKOS/min_kokkos.cpp
index a590409c49..a492146731 100644
--- a/src/KOKKOS/min_kokkos.cpp
+++ b/src/KOKKOS/min_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/min_kokkos.h b/src/KOKKOS/min_kokkos.h
index bf539aea3c..7c88707d8c 100644
--- a/src/KOKKOS/min_kokkos.h
+++ b/src/KOKKOS/min_kokkos.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/min_linesearch_kokkos.cpp b/src/KOKKOS/min_linesearch_kokkos.cpp
index 76ea522fa8..101502d023 100644
--- a/src/KOKKOS/min_linesearch_kokkos.cpp
+++ b/src/KOKKOS/min_linesearch_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/min_linesearch_kokkos.h b/src/KOKKOS/min_linesearch_kokkos.h
index 67cfe9bcd1..bf0b886b0c 100644
--- a/src/KOKKOS/min_linesearch_kokkos.h
+++ b/src/KOKKOS/min_linesearch_kokkos.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/modify_kokkos.cpp b/src/KOKKOS/modify_kokkos.cpp
index 5545351f53..9d8c16603e 100644
--- a/src/KOKKOS/modify_kokkos.cpp
+++ b/src/KOKKOS/modify_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/modify_kokkos.h b/src/KOKKOS/modify_kokkos.h
index b6993552be..5edf5cd662 100644
--- a/src/KOKKOS/modify_kokkos.h
+++ b/src/KOKKOS/modify_kokkos.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/nbin_kokkos.cpp b/src/KOKKOS/nbin_kokkos.cpp
index 64d67285b6..ed9b670b42 100644
--- a/src/KOKKOS/nbin_kokkos.cpp
+++ b/src/KOKKOS/nbin_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/nbin_kokkos.h b/src/KOKKOS/nbin_kokkos.h
index 6000900062..c7535bb919 100644
--- a/src/KOKKOS/nbin_kokkos.h
+++ b/src/KOKKOS/nbin_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/nbin_ssa_kokkos.cpp b/src/KOKKOS/nbin_ssa_kokkos.cpp
index 3395386edb..27930e6fad 100644
--- a/src/KOKKOS/nbin_ssa_kokkos.cpp
+++ b/src/KOKKOS/nbin_ssa_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/nbin_ssa_kokkos.h b/src/KOKKOS/nbin_ssa_kokkos.h
index 2d10b74de4..8ce7cd2e0a 100644
--- a/src/KOKKOS/nbin_ssa_kokkos.h
+++ b/src/KOKKOS/nbin_ssa_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/neigh_bond_kokkos.cpp b/src/KOKKOS/neigh_bond_kokkos.cpp
index c3d5eb1725..5a250b6d23 100644
--- a/src/KOKKOS/neigh_bond_kokkos.cpp
+++ b/src/KOKKOS/neigh_bond_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/neigh_bond_kokkos.h b/src/KOKKOS/neigh_bond_kokkos.h
index 67439e59e2..e4be1aeee3 100644
--- a/src/KOKKOS/neigh_bond_kokkos.h
+++ b/src/KOKKOS/neigh_bond_kokkos.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/neigh_list_kokkos.cpp b/src/KOKKOS/neigh_list_kokkos.cpp
index 2337b1ef3d..0d231d7205 100644
--- a/src/KOKKOS/neigh_list_kokkos.cpp
+++ b/src/KOKKOS/neigh_list_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/neigh_list_kokkos.h b/src/KOKKOS/neigh_list_kokkos.h
index d06a3e76cf..589f9db5d7 100644
--- a/src/KOKKOS/neigh_list_kokkos.h
+++ b/src/KOKKOS/neigh_list_kokkos.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/neighbor_kokkos.cpp b/src/KOKKOS/neighbor_kokkos.cpp
index 207ff7501b..b64fb91434 100644
--- a/src/KOKKOS/neighbor_kokkos.cpp
+++ b/src/KOKKOS/neighbor_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/neighbor_kokkos.h b/src/KOKKOS/neighbor_kokkos.h
index 8361461420..2f470cbdb4 100644
--- a/src/KOKKOS/neighbor_kokkos.h
+++ b/src/KOKKOS/neighbor_kokkos.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/npair_copy_kokkos.cpp b/src/KOKKOS/npair_copy_kokkos.cpp
index 5750b5c50f..8b1f12a63b 100644
--- a/src/KOKKOS/npair_copy_kokkos.cpp
+++ b/src/KOKKOS/npair_copy_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/npair_copy_kokkos.h b/src/KOKKOS/npair_copy_kokkos.h
index 7ba54d4007..ff3abf67c2 100644
--- a/src/KOKKOS/npair_copy_kokkos.h
+++ b/src/KOKKOS/npair_copy_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/npair_halffull_kokkos.cpp b/src/KOKKOS/npair_halffull_kokkos.cpp
index 53bd132cac..1dd23a492d 100644
--- a/src/KOKKOS/npair_halffull_kokkos.cpp
+++ b/src/KOKKOS/npair_halffull_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/npair_halffull_kokkos.h b/src/KOKKOS/npair_halffull_kokkos.h
index 6d4e722098..336bbf8614 100644
--- a/src/KOKKOS/npair_halffull_kokkos.h
+++ b/src/KOKKOS/npair_halffull_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/npair_kokkos.cpp b/src/KOKKOS/npair_kokkos.cpp
index a1f8fcbf48..aae8592b7a 100644
--- a/src/KOKKOS/npair_kokkos.cpp
+++ b/src/KOKKOS/npair_kokkos.cpp
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/npair_kokkos.h b/src/KOKKOS/npair_kokkos.h
index 16b77648b4..ce63c30c4b 100644
--- a/src/KOKKOS/npair_kokkos.h
+++ b/src/KOKKOS/npair_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/npair_skip_kokkos.cpp b/src/KOKKOS/npair_skip_kokkos.cpp
index fb9b0730c5..4492a3794a 100644
--- a/src/KOKKOS/npair_skip_kokkos.cpp
+++ b/src/KOKKOS/npair_skip_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/npair_skip_kokkos.h b/src/KOKKOS/npair_skip_kokkos.h
index c2aac9052b..fd1217bef4 100644
--- a/src/KOKKOS/npair_skip_kokkos.h
+++ b/src/KOKKOS/npair_skip_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/npair_ssa_kokkos.cpp b/src/KOKKOS/npair_ssa_kokkos.cpp
index 7c7f0280fd..9f809adaae 100644
--- a/src/KOKKOS/npair_ssa_kokkos.cpp
+++ b/src/KOKKOS/npair_ssa_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/npair_ssa_kokkos.h b/src/KOKKOS/npair_ssa_kokkos.h
index ccee73f1ce..6fd5231ffe 100644
--- a/src/KOKKOS/npair_ssa_kokkos.h
+++ b/src/KOKKOS/npair_ssa_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pack_kokkos.h b/src/KOKKOS/pack_kokkos.h
index 244af8f796..fe90d294a6 100644
--- a/src/KOKKOS/pack_kokkos.h
+++ b/src/KOKKOS/pack_kokkos.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    SPARTA - Stochastic PArallel Rarefied-gas Time-accurate Analyzer
    http://sparta.sandia.gov
-   Steve Plimpton, sjplimp@sandia.gov, Michael Gallis, magalli@sandia.gov
+   LAMMPS development team: developers@lammps.org, Michael Gallis, magalli@sandia.gov
    Sandia National Laboratories
 
    Copyright (2014) Sandia Corporation.  Under the terms of Contract
diff --git a/src/KOKKOS/pair_adp_kokkos.cpp b/src/KOKKOS/pair_adp_kokkos.cpp
index 93806a8dc5..8817e1fc9f 100644
--- a/src/KOKKOS/pair_adp_kokkos.cpp
+++ b/src/KOKKOS/pair_adp_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_adp_kokkos.h b/src/KOKKOS/pair_adp_kokkos.h
index ce163f6120..15e08cdb89 100644
--- a/src/KOKKOS/pair_adp_kokkos.h
+++ b/src/KOKKOS/pair_adp_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp b/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp
index 78d3a9e78e..7691d8d772 100644
--- a/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp
+++ b/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_buck_coul_cut_kokkos.h b/src/KOKKOS/pair_buck_coul_cut_kokkos.h
index ecba0c1e1b..b91348d557 100644
--- a/src/KOKKOS/pair_buck_coul_cut_kokkos.h
+++ b/src/KOKKOS/pair_buck_coul_cut_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_buck_coul_long_kokkos.cpp b/src/KOKKOS/pair_buck_coul_long_kokkos.cpp
index ab0476a28b..1946f79803 100644
--- a/src/KOKKOS/pair_buck_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_buck_coul_long_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_buck_coul_long_kokkos.h b/src/KOKKOS/pair_buck_coul_long_kokkos.h
index e7b7ded20d..b776a84e3c 100644
--- a/src/KOKKOS/pair_buck_coul_long_kokkos.h
+++ b/src/KOKKOS/pair_buck_coul_long_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_buck_kokkos.cpp b/src/KOKKOS/pair_buck_kokkos.cpp
index dc375dddf7..aaf7f9b645 100644
--- a/src/KOKKOS/pair_buck_kokkos.cpp
+++ b/src/KOKKOS/pair_buck_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_buck_kokkos.h b/src/KOKKOS/pair_buck_kokkos.h
index f68be6fa6f..c6518b1fae 100644
--- a/src/KOKKOS/pair_buck_kokkos.h
+++ b/src/KOKKOS/pair_buck_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_coul_cut_kokkos.cpp b/src/KOKKOS/pair_coul_cut_kokkos.cpp
index 0532644579..56bceac753 100644
--- a/src/KOKKOS/pair_coul_cut_kokkos.cpp
+++ b/src/KOKKOS/pair_coul_cut_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_coul_cut_kokkos.h b/src/KOKKOS/pair_coul_cut_kokkos.h
index 3c447539cc..6626889660 100644
--- a/src/KOKKOS/pair_coul_cut_kokkos.h
+++ b/src/KOKKOS/pair_coul_cut_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_coul_debye_kokkos.cpp b/src/KOKKOS/pair_coul_debye_kokkos.cpp
index ff98885e3e..4dce6782c6 100644
--- a/src/KOKKOS/pair_coul_debye_kokkos.cpp
+++ b/src/KOKKOS/pair_coul_debye_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_coul_debye_kokkos.h b/src/KOKKOS/pair_coul_debye_kokkos.h
index 382f6f9a16..b6bed9d557 100644
--- a/src/KOKKOS/pair_coul_debye_kokkos.h
+++ b/src/KOKKOS/pair_coul_debye_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_coul_dsf_kokkos.cpp b/src/KOKKOS/pair_coul_dsf_kokkos.cpp
index 097fa36419..6b0818251d 100644
--- a/src/KOKKOS/pair_coul_dsf_kokkos.cpp
+++ b/src/KOKKOS/pair_coul_dsf_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_coul_dsf_kokkos.h b/src/KOKKOS/pair_coul_dsf_kokkos.h
index 8dcbbaddcc..1740b6a296 100644
--- a/src/KOKKOS/pair_coul_dsf_kokkos.h
+++ b/src/KOKKOS/pair_coul_dsf_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_coul_long_kokkos.cpp b/src/KOKKOS/pair_coul_long_kokkos.cpp
index 3f5ad0a6d5..4f7f1cfc73 100644
--- a/src/KOKKOS/pair_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_coul_long_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_coul_long_kokkos.h b/src/KOKKOS/pair_coul_long_kokkos.h
index afc7b14cc0..fcb1402028 100644
--- a/src/KOKKOS/pair_coul_long_kokkos.h
+++ b/src/KOKKOS/pair_coul_long_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_coul_wolf_kokkos.cpp b/src/KOKKOS/pair_coul_wolf_kokkos.cpp
index 79186d8951..29bc7be6cc 100644
--- a/src/KOKKOS/pair_coul_wolf_kokkos.cpp
+++ b/src/KOKKOS/pair_coul_wolf_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_coul_wolf_kokkos.h b/src/KOKKOS/pair_coul_wolf_kokkos.h
index 0c25cbe2a2..320716c9e7 100644
--- a/src/KOKKOS/pair_coul_wolf_kokkos.h
+++ b/src/KOKKOS/pair_coul_wolf_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_dpd_ext_kokkos.cpp b/src/KOKKOS/pair_dpd_ext_kokkos.cpp
index 81a1b0b0a3..42fcff0596 100644
--- a/src/KOKKOS/pair_dpd_ext_kokkos.cpp
+++ b/src/KOKKOS/pair_dpd_ext_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_dpd_ext_kokkos.h b/src/KOKKOS/pair_dpd_ext_kokkos.h
index b952513de1..8df218f82c 100644
--- a/src/KOKKOS/pair_dpd_ext_kokkos.h
+++ b/src/KOKKOS/pair_dpd_ext_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_dpd_ext_tstat_kokkos.cpp b/src/KOKKOS/pair_dpd_ext_tstat_kokkos.cpp
index 76b7658ac9..a6c5da37fa 100644
--- a/src/KOKKOS/pair_dpd_ext_tstat_kokkos.cpp
+++ b/src/KOKKOS/pair_dpd_ext_tstat_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_dpd_ext_tstat_kokkos.h b/src/KOKKOS/pair_dpd_ext_tstat_kokkos.h
index 4fce2f7305..99490894d3 100644
--- a/src/KOKKOS/pair_dpd_ext_tstat_kokkos.h
+++ b/src/KOKKOS/pair_dpd_ext_tstat_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp
index dc22938dc8..2cd7503ba5 100644
--- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp
+++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h
index 5913e3ce2d..29f74c72ec 100644
--- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h
+++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_dpd_kokkos.cpp b/src/KOKKOS/pair_dpd_kokkos.cpp
index 2b2c4594ac..bee4fa0be1 100644
--- a/src/KOKKOS/pair_dpd_kokkos.cpp
+++ b/src/KOKKOS/pair_dpd_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_dpd_kokkos.h b/src/KOKKOS/pair_dpd_kokkos.h
index f8d97556ce..4fce75db80 100644
--- a/src/KOKKOS/pair_dpd_kokkos.h
+++ b/src/KOKKOS/pair_dpd_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_dpd_tstat_kokkos.cpp b/src/KOKKOS/pair_dpd_tstat_kokkos.cpp
index d9a37c825a..9f835fde56 100644
--- a/src/KOKKOS/pair_dpd_tstat_kokkos.cpp
+++ b/src/KOKKOS/pair_dpd_tstat_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_dpd_tstat_kokkos.h b/src/KOKKOS/pair_dpd_tstat_kokkos.h
index 1654340850..6a655e6892 100644
--- a/src/KOKKOS/pair_dpd_tstat_kokkos.h
+++ b/src/KOKKOS/pair_dpd_tstat_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_eam_alloy_kokkos.cpp b/src/KOKKOS/pair_eam_alloy_kokkos.cpp
index ca2692a21e..f6ed0227ac 100644
--- a/src/KOKKOS/pair_eam_alloy_kokkos.cpp
+++ b/src/KOKKOS/pair_eam_alloy_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_eam_alloy_kokkos.h b/src/KOKKOS/pair_eam_alloy_kokkos.h
index 06530abec9..1e936a7574 100644
--- a/src/KOKKOS/pair_eam_alloy_kokkos.h
+++ b/src/KOKKOS/pair_eam_alloy_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_eam_fs_kokkos.cpp b/src/KOKKOS/pair_eam_fs_kokkos.cpp
index 55aabdc920..d14367b451 100644
--- a/src/KOKKOS/pair_eam_fs_kokkos.cpp
+++ b/src/KOKKOS/pair_eam_fs_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_eam_fs_kokkos.h b/src/KOKKOS/pair_eam_fs_kokkos.h
index 9fd05e8e8f..f96380ed30 100644
--- a/src/KOKKOS/pair_eam_fs_kokkos.h
+++ b/src/KOKKOS/pair_eam_fs_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_eam_kokkos.cpp b/src/KOKKOS/pair_eam_kokkos.cpp
index 26b3ec6880..9928d6a655 100644
--- a/src/KOKKOS/pair_eam_kokkos.cpp
+++ b/src/KOKKOS/pair_eam_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_eam_kokkos.h b/src/KOKKOS/pair_eam_kokkos.h
index 4bc7a55196..867908bb6b 100644
--- a/src/KOKKOS/pair_eam_kokkos.h
+++ b/src/KOKKOS/pair_eam_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp
index 534551e7e6..f8e51bc4cc 100644
--- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp
+++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.h b/src/KOKKOS/pair_exp6_rx_kokkos.h
index 149c092faa..920010120a 100644
--- a/src/KOKKOS/pair_exp6_rx_kokkos.h
+++ b/src/KOKKOS/pair_exp6_rx_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp b/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp
index 1456bab0bc..11c2b651f9 100644
--- a/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp
+++ b/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_gran_hooke_history_kokkos.h b/src/KOKKOS/pair_gran_hooke_history_kokkos.h
index 88514e2233..d7477b066d 100644
--- a/src/KOKKOS/pair_gran_hooke_history_kokkos.h
+++ b/src/KOKKOS/pair_gran_hooke_history_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_hybrid_kokkos.cpp b/src/KOKKOS/pair_hybrid_kokkos.cpp
index e000a7199c..2be290658c 100644
--- a/src/KOKKOS/pair_hybrid_kokkos.cpp
+++ b/src/KOKKOS/pair_hybrid_kokkos.cpp
@@ -3,7 +3,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_hybrid_kokkos.h b/src/KOKKOS/pair_hybrid_kokkos.h
index 440b6983e6..c50224cddd 100644
--- a/src/KOKKOS/pair_hybrid_kokkos.h
+++ b/src/KOKKOS/pair_hybrid_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp b/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp
index 7b0e79075d..cfdb9b7c63 100644
--- a/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp
+++ b/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_hybrid_overlay_kokkos.h b/src/KOKKOS/pair_hybrid_overlay_kokkos.h
index 3b4327679a..b60e5c32fa 100644
--- a/src/KOKKOS/pair_hybrid_overlay_kokkos.h
+++ b/src/KOKKOS/pair_hybrid_overlay_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_kokkos.h b/src/KOKKOS/pair_kokkos.h
index db7553c2e0..94065f80ed 100644
--- a/src/KOKKOS/pair_kokkos.h
+++ b/src/KOKKOS/pair_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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 1b0b426aa7..8fb785883a 100644
--- a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h
index 2fb861c4d1..ae27ee68ab 100644
--- a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h
+++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp
index 501b80fe85..9a7854b5a8 100644
--- a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h
index 46b527257e..912ad573c6 100644
--- a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h
+++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp
index 2b846c0a85..35bae83ae5 100644
--- a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h
index fc0af13845..4ae8a12944 100644
--- a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h
+++ b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp
index 0f8e426521..737a9a6473 100644
--- a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h
index c55c487dd7..5ca276c28e 100644
--- a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h
+++ b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp
index 64ab396824..d434d7c79a 100644
--- a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.h b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.h
index 0a10f9ffcd..599cc2a83c 100644
--- a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.h
+++ b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_lj_class2_kokkos.cpp b/src/KOKKOS/pair_lj_class2_kokkos.cpp
index b5866066d3..fd6803f8f2 100644
--- a/src/KOKKOS/pair_lj_class2_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_class2_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_lj_class2_kokkos.h b/src/KOKKOS/pair_lj_class2_kokkos.h
index d5952655e9..073c6f38d6 100644
--- a/src/KOKKOS/pair_lj_class2_kokkos.h
+++ b/src/KOKKOS/pair_lj_class2_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp
index c8379107f4..5b556c5dd9 100644
--- a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h
index 4704bacd4c..87464b37dc 100644
--- a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h
+++ b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp
index ed1b2c05d5..2f16f19d4a 100644
--- a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h
index 8695930f68..ea0b401959 100644
--- a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h
+++ b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp
index d04e66057a..6e8116e8ec 100644
--- a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h
index b390537e08..e420bd22a9 100644
--- a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h
+++ b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp
index d3bb7e8819..4ef4853725 100644
--- a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.h
index 6ed46984e2..bcb97a59cd 100644
--- a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.h
+++ b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_lj_cut_kokkos.cpp b/src/KOKKOS/pair_lj_cut_kokkos.cpp
index 487c43cef6..0a0fa3fa43 100644
--- a/src/KOKKOS/pair_lj_cut_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_cut_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_lj_cut_kokkos.h b/src/KOKKOS/pair_lj_cut_kokkos.h
index 17f1032855..2659e8a129 100644
--- a/src/KOKKOS/pair_lj_cut_kokkos.h
+++ b/src/KOKKOS/pair_lj_cut_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_lj_expand_kokkos.cpp b/src/KOKKOS/pair_lj_expand_kokkos.cpp
index 25a562d5a6..0d7b6354ff 100644
--- a/src/KOKKOS/pair_lj_expand_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_expand_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_lj_expand_kokkos.h b/src/KOKKOS/pair_lj_expand_kokkos.h
index ab62ff1df2..d5d5fdc731 100644
--- a/src/KOKKOS/pair_lj_expand_kokkos.h
+++ b/src/KOKKOS/pair_lj_expand_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp
index 4114c8f5a6..12be942dda 100644
--- a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h
index 33d2bfce97..359c4a1229 100644
--- a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h
+++ b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_lj_gromacs_kokkos.cpp b/src/KOKKOS/pair_lj_gromacs_kokkos.cpp
index ee038c9c17..68b465a5c7 100644
--- a/src/KOKKOS/pair_lj_gromacs_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_gromacs_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_lj_gromacs_kokkos.h b/src/KOKKOS/pair_lj_gromacs_kokkos.h
index 94d5524b6b..95c600a415 100644
--- a/src/KOKKOS/pair_lj_gromacs_kokkos.h
+++ b/src/KOKKOS/pair_lj_gromacs_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_lj_sdk_kokkos.cpp b/src/KOKKOS/pair_lj_sdk_kokkos.cpp
index aed03f157d..69e5e513d1 100644
--- a/src/KOKKOS/pair_lj_sdk_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_sdk_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_lj_sdk_kokkos.h b/src/KOKKOS/pair_lj_sdk_kokkos.h
index edc42c7f6a..8e20865d55 100644
--- a/src/KOKKOS/pair_lj_sdk_kokkos.h
+++ b/src/KOKKOS/pair_lj_sdk_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_morse_kokkos.cpp b/src/KOKKOS/pair_morse_kokkos.cpp
index 7619883047..afcd26dad6 100644
--- a/src/KOKKOS/pair_morse_kokkos.cpp
+++ b/src/KOKKOS/pair_morse_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_morse_kokkos.h b/src/KOKKOS/pair_morse_kokkos.h
index 2a1205a65d..fa8ba8ca21 100644
--- a/src/KOKKOS/pair_morse_kokkos.h
+++ b/src/KOKKOS/pair_morse_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp
index 96b6e75307..9ca86c3e95 100644
--- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp
+++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.h b/src/KOKKOS/pair_multi_lucy_rx_kokkos.h
index a6ef904417..c335ed526f 100644
--- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.h
+++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_pace_kokkos.cpp b/src/KOKKOS/pair_pace_kokkos.cpp
index 4ffc971cea..a964692553 100644
--- a/src/KOKKOS/pair_pace_kokkos.cpp
+++ b/src/KOKKOS/pair_pace_kokkos.cpp
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    aE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_pace_kokkos.h b/src/KOKKOS/pair_pace_kokkos.h
index bb476dc8bb..9371dbc413 100644
--- a/src/KOKKOS/pair_pace_kokkos.h
+++ b/src/KOKKOS/pair_pace_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_reaxff_kokkos.cpp b/src/KOKKOS/pair_reaxff_kokkos.cpp
index bb6ee0c1f1..a08d87c2ad 100644
--- a/src/KOKKOS/pair_reaxff_kokkos.cpp
+++ b/src/KOKKOS/pair_reaxff_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_reaxff_kokkos.h b/src/KOKKOS/pair_reaxff_kokkos.h
index 836a2de731..5edf439641 100644
--- a/src/KOKKOS/pair_reaxff_kokkos.h
+++ b/src/KOKKOS/pair_reaxff_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_snap_kokkos.cpp b/src/KOKKOS/pair_snap_kokkos.cpp
index 954a086412..e227486d38 100644
--- a/src/KOKKOS/pair_snap_kokkos.cpp
+++ b/src/KOKKOS/pair_snap_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_snap_kokkos.h b/src/KOKKOS/pair_snap_kokkos.h
index 2937359822..fba95a679e 100644
--- a/src/KOKKOS/pair_snap_kokkos.h
+++ b/src/KOKKOS/pair_snap_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h
index d36497964e..45bacb4c97 100644
--- a/src/KOKKOS/pair_snap_kokkos_impl.h
+++ b/src/KOKKOS/pair_snap_kokkos_impl.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_sw_kokkos.cpp b/src/KOKKOS/pair_sw_kokkos.cpp
index cae0aea0e8..08e294c2f8 100644
--- a/src/KOKKOS/pair_sw_kokkos.cpp
+++ b/src/KOKKOS/pair_sw_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_sw_kokkos.h b/src/KOKKOS/pair_sw_kokkos.h
index 06e4341b68..80235d2844 100644
--- a/src/KOKKOS/pair_sw_kokkos.h
+++ b/src/KOKKOS/pair_sw_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_table_kokkos.cpp b/src/KOKKOS/pair_table_kokkos.cpp
index 59b2c0516f..b1514c8c6f 100644
--- a/src/KOKKOS/pair_table_kokkos.cpp
+++ b/src/KOKKOS/pair_table_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_table_kokkos.h b/src/KOKKOS/pair_table_kokkos.h
index ef34b83731..80226d3770 100644
--- a/src/KOKKOS/pair_table_kokkos.h
+++ b/src/KOKKOS/pair_table_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp
index 0d3f88d10d..b7a1f05ceb 100644
--- a/src/KOKKOS/pair_table_rx_kokkos.cpp
+++ b/src/KOKKOS/pair_table_rx_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_table_rx_kokkos.h b/src/KOKKOS/pair_table_rx_kokkos.h
index fb4c653841..5db19fa38a 100644
--- a/src/KOKKOS/pair_table_rx_kokkos.h
+++ b/src/KOKKOS/pair_table_rx_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_tersoff_kokkos.cpp b/src/KOKKOS/pair_tersoff_kokkos.cpp
index 0e78fa785c..a6c8b8e907 100644
--- a/src/KOKKOS/pair_tersoff_kokkos.cpp
+++ b/src/KOKKOS/pair_tersoff_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_tersoff_kokkos.h b/src/KOKKOS/pair_tersoff_kokkos.h
index ecd54a77fa..50318a99ff 100644
--- a/src/KOKKOS/pair_tersoff_kokkos.h
+++ b/src/KOKKOS/pair_tersoff_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_tersoff_mod_kokkos.cpp b/src/KOKKOS/pair_tersoff_mod_kokkos.cpp
index 203cfba134..6aeb865248 100644
--- a/src/KOKKOS/pair_tersoff_mod_kokkos.cpp
+++ b/src/KOKKOS/pair_tersoff_mod_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_tersoff_mod_kokkos.h b/src/KOKKOS/pair_tersoff_mod_kokkos.h
index d0c2f61648..cb4084094a 100644
--- a/src/KOKKOS/pair_tersoff_mod_kokkos.h
+++ b/src/KOKKOS/pair_tersoff_mod_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp b/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp
index 4068f14f6d..65f5ee5e38 100644
--- a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp
+++ b/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_tersoff_zbl_kokkos.h b/src/KOKKOS/pair_tersoff_zbl_kokkos.h
index bafdbc6023..60612b7633 100644
--- a/src/KOKKOS/pair_tersoff_zbl_kokkos.h
+++ b/src/KOKKOS/pair_tersoff_zbl_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_vashishta_kokkos.cpp b/src/KOKKOS/pair_vashishta_kokkos.cpp
index 432cfbcf20..aa8cb550c7 100644
--- a/src/KOKKOS/pair_vashishta_kokkos.cpp
+++ b/src/KOKKOS/pair_vashishta_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_vashishta_kokkos.h b/src/KOKKOS/pair_vashishta_kokkos.h
index ec0e4e2e7e..4cd12b3e07 100644
--- a/src/KOKKOS/pair_vashishta_kokkos.h
+++ b/src/KOKKOS/pair_vashishta_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_yukawa_kokkos.cpp b/src/KOKKOS/pair_yukawa_kokkos.cpp
index 7672385dfb..78bfbce29c 100644
--- a/src/KOKKOS/pair_yukawa_kokkos.cpp
+++ b/src/KOKKOS/pair_yukawa_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_yukawa_kokkos.h b/src/KOKKOS/pair_yukawa_kokkos.h
index 481f4dabb2..b24ff66968 100644
--- a/src/KOKKOS/pair_yukawa_kokkos.h
+++ b/src/KOKKOS/pair_yukawa_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_zbl_kokkos.cpp b/src/KOKKOS/pair_zbl_kokkos.cpp
index e881196e5e..4303687939 100644
--- a/src/KOKKOS/pair_zbl_kokkos.cpp
+++ b/src/KOKKOS/pair_zbl_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pair_zbl_kokkos.h b/src/KOKKOS/pair_zbl_kokkos.h
index 376ad8f600..bd33cdb5e0 100644
--- a/src/KOKKOS/pair_zbl_kokkos.h
+++ b/src/KOKKOS/pair_zbl_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pppm_kokkos.cpp b/src/KOKKOS/pppm_kokkos.cpp
index ec32bebbcc..5085977ee5 100644
--- a/src/KOKKOS/pppm_kokkos.cpp
+++ b/src/KOKKOS/pppm_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/pppm_kokkos.h b/src/KOKKOS/pppm_kokkos.h
index 701fe5c4d3..f7d796b604 100644
--- a/src/KOKKOS/pppm_kokkos.h
+++ b/src/KOKKOS/pppm_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/rand_pool_wrap_kokkos.cpp b/src/KOKKOS/rand_pool_wrap_kokkos.cpp
index aead3788ec..efdd932987 100644
--- a/src/KOKKOS/rand_pool_wrap_kokkos.cpp
+++ b/src/KOKKOS/rand_pool_wrap_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/rand_pool_wrap_kokkos.h b/src/KOKKOS/rand_pool_wrap_kokkos.h
index 8d3275370e..f79a6a1caa 100644
--- a/src/KOKKOS/rand_pool_wrap_kokkos.h
+++ b/src/KOKKOS/rand_pool_wrap_kokkos.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/region_block_kokkos.cpp b/src/KOKKOS/region_block_kokkos.cpp
index fd76fa94b6..cfee46e916 100644
--- a/src/KOKKOS/region_block_kokkos.cpp
+++ b/src/KOKKOS/region_block_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/region_block_kokkos.h b/src/KOKKOS/region_block_kokkos.h
index 06335c8f8e..017e4e5ee4 100644
--- a/src/KOKKOS/region_block_kokkos.h
+++ b/src/KOKKOS/region_block_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/remap_kokkos.cpp b/src/KOKKOS/remap_kokkos.cpp
index f3bd241b41..efc6742a25 100644
--- a/src/KOKKOS/remap_kokkos.cpp
+++ b/src/KOKKOS/remap_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/remap_kokkos.h b/src/KOKKOS/remap_kokkos.h
index a2d3e274b6..a62c14f00b 100644
--- a/src/KOKKOS/remap_kokkos.h
+++ b/src/KOKKOS/remap_kokkos.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/sna_kokkos.h b/src/KOKKOS/sna_kokkos.h
index fe70129660..24736570d0 100644
--- a/src/KOKKOS/sna_kokkos.h
+++ b/src/KOKKOS/sna_kokkos.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- -------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/sna_kokkos_impl.h b/src/KOKKOS/sna_kokkos_impl.h
index 8d81a4a65b..7ec1768b39 100644
--- a/src/KOKKOS/sna_kokkos_impl.h
+++ b/src/KOKKOS/sna_kokkos_impl.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/third_order_kokkos.cpp b/src/KOKKOS/third_order_kokkos.cpp
index 5216b7910c..933b3f66b9 100644
--- a/src/KOKKOS/third_order_kokkos.cpp
+++ b/src/KOKKOS/third_order_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/third_order_kokkos.h b/src/KOKKOS/third_order_kokkos.h
index 5cdf39efd0..c3b001d495 100644
--- a/src/KOKKOS/third_order_kokkos.h
+++ b/src/KOKKOS/third_order_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/transpose_helper_kokkos.h b/src/KOKKOS/transpose_helper_kokkos.h
index 676b6da530..3b84873b6b 100644
--- a/src/KOKKOS/transpose_helper_kokkos.h
+++ b/src/KOKKOS/transpose_helper_kokkos.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/verlet_kokkos.cpp b/src/KOKKOS/verlet_kokkos.cpp
index 573a6118b9..e3fc6fe925 100644
--- a/src/KOKKOS/verlet_kokkos.cpp
+++ b/src/KOKKOS/verlet_kokkos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KOKKOS/verlet_kokkos.h b/src/KOKKOS/verlet_kokkos.h
index a45de20f7f..067df54f4f 100644
--- a/src/KOKKOS/verlet_kokkos.h
+++ b/src/KOKKOS/verlet_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/ewald.cpp b/src/KSPACE/ewald.cpp
index 2dba85d6a6..94b0571d4c 100644
--- a/src/KSPACE/ewald.cpp
+++ b/src/KSPACE/ewald.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/ewald.h b/src/KSPACE/ewald.h
index 59da5a742c..fa69df74af 100644
--- a/src/KSPACE/ewald.h
+++ b/src/KSPACE/ewald.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/ewald_const.h b/src/KSPACE/ewald_const.h
index 3562b93644..f529fb911a 100644
--- a/src/KSPACE/ewald_const.h
+++ b/src/KSPACE/ewald_const.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/ewald_dipole.cpp b/src/KSPACE/ewald_dipole.cpp
index 2aeacd3609..7a3a1da8ff 100644
--- a/src/KSPACE/ewald_dipole.cpp
+++ b/src/KSPACE/ewald_dipole.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/ewald_dipole.h b/src/KSPACE/ewald_dipole.h
index a65aca2095..b3d22ee4b4 100644
--- a/src/KSPACE/ewald_dipole.h
+++ b/src/KSPACE/ewald_dipole.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/ewald_dipole_spin.cpp b/src/KSPACE/ewald_dipole_spin.cpp
index cd5f2209c9..c679e164f7 100644
--- a/src/KSPACE/ewald_dipole_spin.cpp
+++ b/src/KSPACE/ewald_dipole_spin.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/ewald_dipole_spin.h b/src/KSPACE/ewald_dipole_spin.h
index c6c2063650..b5f97b4af4 100644
--- a/src/KSPACE/ewald_dipole_spin.h
+++ b/src/KSPACE/ewald_dipole_spin.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/ewald_disp.cpp b/src/KSPACE/ewald_disp.cpp
index 3621b65058..9a72f473bb 100644
--- a/src/KSPACE/ewald_disp.cpp
+++ b/src/KSPACE/ewald_disp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/ewald_disp.h b/src/KSPACE/ewald_disp.h
index 05017e1c76..3c8cc59005 100644
--- a/src/KSPACE/ewald_disp.h
+++ b/src/KSPACE/ewald_disp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/fft3d.cpp b/src/KSPACE/fft3d.cpp
index 7a338eddd4..a9956f4397 100644
--- a/src/KSPACE/fft3d.cpp
+++ b/src/KSPACE/fft3d.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/fft3d.h b/src/KSPACE/fft3d.h
index d365dec029..cf5f96eb0f 100644
--- a/src/KSPACE/fft3d.h
+++ b/src/KSPACE/fft3d.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/fft3d_wrap.cpp b/src/KSPACE/fft3d_wrap.cpp
index 56a59755a1..478cf6fc9d 100644
--- a/src/KSPACE/fft3d_wrap.cpp
+++ b/src/KSPACE/fft3d_wrap.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/fft3d_wrap.h b/src/KSPACE/fft3d_wrap.h
index 708d6354d2..f72cfd4622 100644
--- a/src/KSPACE/fft3d_wrap.h
+++ b/src/KSPACE/fft3d_wrap.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/fix_tune_kspace.cpp b/src/KSPACE/fix_tune_kspace.cpp
index 34fe89c651..227c31debd 100644
--- a/src/KSPACE/fix_tune_kspace.cpp
+++ b/src/KSPACE/fix_tune_kspace.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/fix_tune_kspace.h b/src/KSPACE/fix_tune_kspace.h
index 5bfacbac91..75ac318226 100644
--- a/src/KSPACE/fix_tune_kspace.h
+++ b/src/KSPACE/fix_tune_kspace.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/kissfft.h b/src/KSPACE/kissfft.h
index cfc672902e..89906076c1 100644
--- a/src/KSPACE/kissfft.h
+++ b/src/KSPACE/kissfft.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
diff --git a/src/KSPACE/msm.cpp b/src/KSPACE/msm.cpp
index b518d8efe1..af02d34e27 100644
--- a/src/KSPACE/msm.cpp
+++ b/src/KSPACE/msm.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/msm.h b/src/KSPACE/msm.h
index c39988b13b..0758233121 100644
--- a/src/KSPACE/msm.h
+++ b/src/KSPACE/msm.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/msm_cg.cpp b/src/KSPACE/msm_cg.cpp
index 3073e9c9dc..f2a625ab10 100644
--- a/src/KSPACE/msm_cg.cpp
+++ b/src/KSPACE/msm_cg.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/msm_cg.h b/src/KSPACE/msm_cg.h
index ad5c4f2a67..b2db9755f1 100644
--- a/src/KSPACE/msm_cg.h
+++ b/src/KSPACE/msm_cg.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/pair_born_coul_long.cpp b/src/KSPACE/pair_born_coul_long.cpp
index 8298fe792c..cc56ada7e2 100644
--- a/src/KSPACE/pair_born_coul_long.cpp
+++ b/src/KSPACE/pair_born_coul_long.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/pair_born_coul_long.h b/src/KSPACE/pair_born_coul_long.h
index 9d6b821d0a..e76526457e 100644
--- a/src/KSPACE/pair_born_coul_long.h
+++ b/src/KSPACE/pair_born_coul_long.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/pair_born_coul_msm.cpp b/src/KSPACE/pair_born_coul_msm.cpp
index df6342f627..d039ccb62c 100644
--- a/src/KSPACE/pair_born_coul_msm.cpp
+++ b/src/KSPACE/pair_born_coul_msm.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/pair_born_coul_msm.h b/src/KSPACE/pair_born_coul_msm.h
index 2eebbb26ad..7b65919047 100644
--- a/src/KSPACE/pair_born_coul_msm.h
+++ b/src/KSPACE/pair_born_coul_msm.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/pair_buck_coul_long.cpp b/src/KSPACE/pair_buck_coul_long.cpp
index 50e5c9052c..0b2cb45b23 100644
--- a/src/KSPACE/pair_buck_coul_long.cpp
+++ b/src/KSPACE/pair_buck_coul_long.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/pair_buck_coul_long.h b/src/KSPACE/pair_buck_coul_long.h
index ae6b71a441..03efff198b 100644
--- a/src/KSPACE/pair_buck_coul_long.h
+++ b/src/KSPACE/pair_buck_coul_long.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/pair_buck_coul_msm.cpp b/src/KSPACE/pair_buck_coul_msm.cpp
index f20ecb6285..bef9baa8ad 100644
--- a/src/KSPACE/pair_buck_coul_msm.cpp
+++ b/src/KSPACE/pair_buck_coul_msm.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/pair_buck_coul_msm.h b/src/KSPACE/pair_buck_coul_msm.h
index 77ce4e205c..37cf71072e 100644
--- a/src/KSPACE/pair_buck_coul_msm.h
+++ b/src/KSPACE/pair_buck_coul_msm.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/pair_buck_long_coul_long.cpp b/src/KSPACE/pair_buck_long_coul_long.cpp
index b1717a891d..f7b7309483 100644
--- a/src/KSPACE/pair_buck_long_coul_long.cpp
+++ b/src/KSPACE/pair_buck_long_coul_long.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/pair_buck_long_coul_long.h b/src/KSPACE/pair_buck_long_coul_long.h
index 7a2474c0f7..e4cd9ded45 100644
--- a/src/KSPACE/pair_buck_long_coul_long.h
+++ b/src/KSPACE/pair_buck_long_coul_long.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/pair_coul_long.cpp b/src/KSPACE/pair_coul_long.cpp
index 6b991beec7..7d3df59584 100644
--- a/src/KSPACE/pair_coul_long.cpp
+++ b/src/KSPACE/pair_coul_long.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/pair_coul_long.h b/src/KSPACE/pair_coul_long.h
index 8629e80efb..8fcec92aff 100644
--- a/src/KSPACE/pair_coul_long.h
+++ b/src/KSPACE/pair_coul_long.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/pair_coul_msm.cpp b/src/KSPACE/pair_coul_msm.cpp
index 11c4579c6f..1800107679 100644
--- a/src/KSPACE/pair_coul_msm.cpp
+++ b/src/KSPACE/pair_coul_msm.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/pair_coul_msm.h b/src/KSPACE/pair_coul_msm.h
index ad0d1427d2..c8bc9ef326 100644
--- a/src/KSPACE/pair_coul_msm.h
+++ b/src/KSPACE/pair_coul_msm.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/pair_coul_streitz.cpp b/src/KSPACE/pair_coul_streitz.cpp
index f388f4cc88..4a5cea4206 100644
--- a/src/KSPACE/pair_coul_streitz.cpp
+++ b/src/KSPACE/pair_coul_streitz.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/pair_coul_streitz.h b/src/KSPACE/pair_coul_streitz.h
index eb1032aadd..059ec3f6ae 100644
--- a/src/KSPACE/pair_coul_streitz.h
+++ b/src/KSPACE/pair_coul_streitz.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/pair_lj_charmm_coul_long.cpp b/src/KSPACE/pair_lj_charmm_coul_long.cpp
index 6e39a4f56f..d8d13dbceb 100644
--- a/src/KSPACE/pair_lj_charmm_coul_long.cpp
+++ b/src/KSPACE/pair_lj_charmm_coul_long.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/pair_lj_charmm_coul_long.h b/src/KSPACE/pair_lj_charmm_coul_long.h
index c67cfb8c36..ed40e2afca 100644
--- a/src/KSPACE/pair_lj_charmm_coul_long.h
+++ b/src/KSPACE/pair_lj_charmm_coul_long.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/pair_lj_charmm_coul_msm.cpp b/src/KSPACE/pair_lj_charmm_coul_msm.cpp
index c0e7878f62..7f54b198d8 100644
--- a/src/KSPACE/pair_lj_charmm_coul_msm.cpp
+++ b/src/KSPACE/pair_lj_charmm_coul_msm.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/pair_lj_charmm_coul_msm.h b/src/KSPACE/pair_lj_charmm_coul_msm.h
index b3409035e2..d0b325953c 100644
--- a/src/KSPACE/pair_lj_charmm_coul_msm.h
+++ b/src/KSPACE/pair_lj_charmm_coul_msm.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp b/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp
index a4741a56a2..2c679ee899 100644
--- a/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp
+++ b/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/pair_lj_charmmfsw_coul_long.h b/src/KSPACE/pair_lj_charmmfsw_coul_long.h
index b077b84a56..092fc81945 100644
--- a/src/KSPACE/pair_lj_charmmfsw_coul_long.h
+++ b/src/KSPACE/pair_lj_charmmfsw_coul_long.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/pair_lj_cut_coul_long.cpp b/src/KSPACE/pair_lj_cut_coul_long.cpp
index 0ffdde24de..4f9f62ed2f 100644
--- a/src/KSPACE/pair_lj_cut_coul_long.cpp
+++ b/src/KSPACE/pair_lj_cut_coul_long.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/pair_lj_cut_coul_long.h b/src/KSPACE/pair_lj_cut_coul_long.h
index 6800f05fb6..7aec4c79ee 100644
--- a/src/KSPACE/pair_lj_cut_coul_long.h
+++ b/src/KSPACE/pair_lj_cut_coul_long.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/pair_lj_cut_coul_msm.cpp b/src/KSPACE/pair_lj_cut_coul_msm.cpp
index 8ed150f266..dda3ed0d1a 100644
--- a/src/KSPACE/pair_lj_cut_coul_msm.cpp
+++ b/src/KSPACE/pair_lj_cut_coul_msm.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/pair_lj_cut_coul_msm.h b/src/KSPACE/pair_lj_cut_coul_msm.h
index 4d3b326085..49fc514e6e 100644
--- a/src/KSPACE/pair_lj_cut_coul_msm.h
+++ b/src/KSPACE/pair_lj_cut_coul_msm.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/pair_lj_cut_tip4p_long.cpp b/src/KSPACE/pair_lj_cut_tip4p_long.cpp
index d0e4b74309..e246181bf4 100644
--- a/src/KSPACE/pair_lj_cut_tip4p_long.cpp
+++ b/src/KSPACE/pair_lj_cut_tip4p_long.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/pair_lj_cut_tip4p_long.h b/src/KSPACE/pair_lj_cut_tip4p_long.h
index bf5deab14e..3a07ce31d3 100644
--- a/src/KSPACE/pair_lj_cut_tip4p_long.h
+++ b/src/KSPACE/pair_lj_cut_tip4p_long.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/pair_lj_long_coul_long.cpp b/src/KSPACE/pair_lj_long_coul_long.cpp
index 742f424b95..e3115603c0 100644
--- a/src/KSPACE/pair_lj_long_coul_long.cpp
+++ b/src/KSPACE/pair_lj_long_coul_long.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/pair_lj_long_coul_long.h b/src/KSPACE/pair_lj_long_coul_long.h
index dab24d0c53..e513f730db 100644
--- a/src/KSPACE/pair_lj_long_coul_long.h
+++ b/src/KSPACE/pair_lj_long_coul_long.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/pair_lj_long_tip4p_long.cpp b/src/KSPACE/pair_lj_long_tip4p_long.cpp
index cf947f2e19..1993772b76 100644
--- a/src/KSPACE/pair_lj_long_tip4p_long.cpp
+++ b/src/KSPACE/pair_lj_long_tip4p_long.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/pair_lj_long_tip4p_long.h b/src/KSPACE/pair_lj_long_tip4p_long.h
index a7f1fac4d6..ba87117302 100644
--- a/src/KSPACE/pair_lj_long_tip4p_long.h
+++ b/src/KSPACE/pair_lj_long_tip4p_long.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/pair_tip4p_long.cpp b/src/KSPACE/pair_tip4p_long.cpp
index 16cf04dea1..31c2c11e32 100644
--- a/src/KSPACE/pair_tip4p_long.cpp
+++ b/src/KSPACE/pair_tip4p_long.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/pair_tip4p_long.h b/src/KSPACE/pair_tip4p_long.h
index b64a08bf3d..a0f2915743 100644
--- a/src/KSPACE/pair_tip4p_long.h
+++ b/src/KSPACE/pair_tip4p_long.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/pppm.cpp b/src/KSPACE/pppm.cpp
index b50c1f358c..b4a906e9ee 100644
--- a/src/KSPACE/pppm.cpp
+++ b/src/KSPACE/pppm.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/pppm.h b/src/KSPACE/pppm.h
index cac5338ed7..f974f4eb3f 100644
--- a/src/KSPACE/pppm.h
+++ b/src/KSPACE/pppm.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/pppm_cg.cpp b/src/KSPACE/pppm_cg.cpp
index 6697c69985..8d826fce7f 100644
--- a/src/KSPACE/pppm_cg.cpp
+++ b/src/KSPACE/pppm_cg.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/pppm_cg.h b/src/KSPACE/pppm_cg.h
index 3f1c293415..e36b13defb 100644
--- a/src/KSPACE/pppm_cg.h
+++ b/src/KSPACE/pppm_cg.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/pppm_dipole.cpp b/src/KSPACE/pppm_dipole.cpp
index aef14b0189..b1016e9b42 100644
--- a/src/KSPACE/pppm_dipole.cpp
+++ b/src/KSPACE/pppm_dipole.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/pppm_dipole.h b/src/KSPACE/pppm_dipole.h
index 4415d4014e..6affdf96ea 100644
--- a/src/KSPACE/pppm_dipole.h
+++ b/src/KSPACE/pppm_dipole.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/pppm_dipole_spin.cpp b/src/KSPACE/pppm_dipole_spin.cpp
index 148da52770..a74b73edac 100644
--- a/src/KSPACE/pppm_dipole_spin.cpp
+++ b/src/KSPACE/pppm_dipole_spin.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/pppm_dipole_spin.h b/src/KSPACE/pppm_dipole_spin.h
index f70d157b8d..9c81dea268 100644
--- a/src/KSPACE/pppm_dipole_spin.h
+++ b/src/KSPACE/pppm_dipole_spin.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/pppm_disp.cpp b/src/KSPACE/pppm_disp.cpp
index f0f17ed927..52114dea84 100644
--- a/src/KSPACE/pppm_disp.cpp
+++ b/src/KSPACE/pppm_disp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/pppm_disp.h b/src/KSPACE/pppm_disp.h
index 1f254e772d..b270276f8b 100644
--- a/src/KSPACE/pppm_disp.h
+++ b/src/KSPACE/pppm_disp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/pppm_disp_tip4p.cpp b/src/KSPACE/pppm_disp_tip4p.cpp
index 92b811984c..c5ed2f26d6 100644
--- a/src/KSPACE/pppm_disp_tip4p.cpp
+++ b/src/KSPACE/pppm_disp_tip4p.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/pppm_disp_tip4p.h b/src/KSPACE/pppm_disp_tip4p.h
index e9d5babe0f..9cb9d112e2 100644
--- a/src/KSPACE/pppm_disp_tip4p.h
+++ b/src/KSPACE/pppm_disp_tip4p.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/pppm_stagger.cpp b/src/KSPACE/pppm_stagger.cpp
index 35aec73169..3e5c17e975 100644
--- a/src/KSPACE/pppm_stagger.cpp
+++ b/src/KSPACE/pppm_stagger.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/pppm_stagger.h b/src/KSPACE/pppm_stagger.h
index 92e05d39b1..f434c19caf 100644
--- a/src/KSPACE/pppm_stagger.h
+++ b/src/KSPACE/pppm_stagger.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/pppm_tip4p.cpp b/src/KSPACE/pppm_tip4p.cpp
index 490c092004..baa4550798 100644
--- a/src/KSPACE/pppm_tip4p.cpp
+++ b/src/KSPACE/pppm_tip4p.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/pppm_tip4p.h b/src/KSPACE/pppm_tip4p.h
index 0e6b2cc91b..6af532c409 100644
--- a/src/KSPACE/pppm_tip4p.h
+++ b/src/KSPACE/pppm_tip4p.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/remap.cpp b/src/KSPACE/remap.cpp
index c3e8fafdac..2b2883e560 100644
--- a/src/KSPACE/remap.cpp
+++ b/src/KSPACE/remap.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/remap.h b/src/KSPACE/remap.h
index 0e0663be35..59d47ede53 100644
--- a/src/KSPACE/remap.h
+++ b/src/KSPACE/remap.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/remap_wrap.cpp b/src/KSPACE/remap_wrap.cpp
index 10e14d5618..ca98748011 100644
--- a/src/KSPACE/remap_wrap.cpp
+++ b/src/KSPACE/remap_wrap.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/KSPACE/remap_wrap.h b/src/KSPACE/remap_wrap.h
index dc59ad7402..fc34bc2df1 100644
--- a/src/KSPACE/remap_wrap.h
+++ b/src/KSPACE/remap_wrap.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/LATBOLTZ/fix_lb_fluid.cpp b/src/LATBOLTZ/fix_lb_fluid.cpp
index e3662b338b..0dd970100b 100644
--- a/src/LATBOLTZ/fix_lb_fluid.cpp
+++ b/src/LATBOLTZ/fix_lb_fluid.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/LATBOLTZ/fix_lb_fluid.h b/src/LATBOLTZ/fix_lb_fluid.h
index a7843d4db2..19cd2c6dc3 100644
--- a/src/LATBOLTZ/fix_lb_fluid.h
+++ b/src/LATBOLTZ/fix_lb_fluid.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- -----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/LATBOLTZ/fix_lb_momentum.cpp b/src/LATBOLTZ/fix_lb_momentum.cpp
index b1683e90ac..96f48a8500 100644
--- a/src/LATBOLTZ/fix_lb_momentum.cpp
+++ b/src/LATBOLTZ/fix_lb_momentum.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/LATBOLTZ/fix_lb_momentum.h b/src/LATBOLTZ/fix_lb_momentum.h
index 51eaed4df5..37edcae7c6 100644
--- a/src/LATBOLTZ/fix_lb_momentum.h
+++ b/src/LATBOLTZ/fix_lb_momentum.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/LATBOLTZ/fix_lb_viscous.cpp b/src/LATBOLTZ/fix_lb_viscous.cpp
index 1656501613..ae05493187 100644
--- a/src/LATBOLTZ/fix_lb_viscous.cpp
+++ b/src/LATBOLTZ/fix_lb_viscous.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/LATBOLTZ/fix_lb_viscous.h b/src/LATBOLTZ/fix_lb_viscous.h
index d4891369af..a239c5cb9f 100644
--- a/src/LATBOLTZ/fix_lb_viscous.h
+++ b/src/LATBOLTZ/fix_lb_viscous.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/LATBOLTZ/latboltz_const.h b/src/LATBOLTZ/latboltz_const.h
index 618e3616df..65f717cf48 100644
--- a/src/LATBOLTZ/latboltz_const.h
+++ b/src/LATBOLTZ/latboltz_const.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- -----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/LATTE/fix_latte.cpp b/src/LATTE/fix_latte.cpp
index 71df0d0c8b..653e4c0b26 100644
--- a/src/LATTE/fix_latte.cpp
+++ b/src/LATTE/fix_latte.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/LATTE/fix_latte.h b/src/LATTE/fix_latte.h
index 894940e1e2..8335fff906 100644
--- a/src/LATTE/fix_latte.h
+++ b/src/LATTE/fix_latte.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/atom_vec_smd.cpp b/src/MACHDYN/atom_vec_smd.cpp
index cfceadfbd4..0a7126ee93 100644
--- a/src/MACHDYN/atom_vec_smd.cpp
+++ b/src/MACHDYN/atom_vec_smd.cpp
@@ -12,7 +12,7 @@
 /* ----------------------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/atom_vec_smd.h b/src/MACHDYN/atom_vec_smd.h
index bde5b4595d..6d0ba383d4 100644
--- a/src/MACHDYN/atom_vec_smd.h
+++ b/src/MACHDYN/atom_vec_smd.h
@@ -12,7 +12,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/compute_smd_contact_radius.cpp b/src/MACHDYN/compute_smd_contact_radius.cpp
index 7a10b563f8..4f835e62a2 100644
--- a/src/MACHDYN/compute_smd_contact_radius.cpp
+++ b/src/MACHDYN/compute_smd_contact_radius.cpp
@@ -14,7 +14,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/compute_smd_contact_radius.h b/src/MACHDYN/compute_smd_contact_radius.h
index 3891bc8800..8a528c1379 100644
--- a/src/MACHDYN/compute_smd_contact_radius.h
+++ b/src/MACHDYN/compute_smd_contact_radius.h
@@ -12,7 +12,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/compute_smd_damage.cpp b/src/MACHDYN/compute_smd_damage.cpp
index f3b52ccfce..3ddee2731c 100644
--- a/src/MACHDYN/compute_smd_damage.cpp
+++ b/src/MACHDYN/compute_smd_damage.cpp
@@ -14,7 +14,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/compute_smd_damage.h b/src/MACHDYN/compute_smd_damage.h
index 0200c2a3e3..616d789861 100644
--- a/src/MACHDYN/compute_smd_damage.h
+++ b/src/MACHDYN/compute_smd_damage.h
@@ -12,7 +12,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/compute_smd_hourglass_error.cpp b/src/MACHDYN/compute_smd_hourglass_error.cpp
index 1e36c9d182..68c4778fef 100644
--- a/src/MACHDYN/compute_smd_hourglass_error.cpp
+++ b/src/MACHDYN/compute_smd_hourglass_error.cpp
@@ -14,7 +14,7 @@
 /* ----------------------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/compute_smd_hourglass_error.h b/src/MACHDYN/compute_smd_hourglass_error.h
index 8654028636..58df57cc6d 100644
--- a/src/MACHDYN/compute_smd_hourglass_error.h
+++ b/src/MACHDYN/compute_smd_hourglass_error.h
@@ -12,7 +12,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/compute_smd_internal_energy.cpp b/src/MACHDYN/compute_smd_internal_energy.cpp
index 0d17588b13..136e50bd96 100644
--- a/src/MACHDYN/compute_smd_internal_energy.cpp
+++ b/src/MACHDYN/compute_smd_internal_energy.cpp
@@ -14,7 +14,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/compute_smd_internal_energy.h b/src/MACHDYN/compute_smd_internal_energy.h
index 774e8f16e3..ded28192b7 100644
--- a/src/MACHDYN/compute_smd_internal_energy.h
+++ b/src/MACHDYN/compute_smd_internal_energy.h
@@ -12,7 +12,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/compute_smd_plastic_strain.cpp b/src/MACHDYN/compute_smd_plastic_strain.cpp
index 3f5fbdf090..bb985a8c01 100644
--- a/src/MACHDYN/compute_smd_plastic_strain.cpp
+++ b/src/MACHDYN/compute_smd_plastic_strain.cpp
@@ -14,7 +14,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/compute_smd_plastic_strain.h b/src/MACHDYN/compute_smd_plastic_strain.h
index 2315b2fcfe..aca1b2f972 100644
--- a/src/MACHDYN/compute_smd_plastic_strain.h
+++ b/src/MACHDYN/compute_smd_plastic_strain.h
@@ -12,7 +12,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/compute_smd_plastic_strain_rate.cpp b/src/MACHDYN/compute_smd_plastic_strain_rate.cpp
index d215b0e321..9ad37f29b2 100644
--- a/src/MACHDYN/compute_smd_plastic_strain_rate.cpp
+++ b/src/MACHDYN/compute_smd_plastic_strain_rate.cpp
@@ -14,7 +14,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/compute_smd_plastic_strain_rate.h b/src/MACHDYN/compute_smd_plastic_strain_rate.h
index 29fb8b5669..3bc580df1b 100644
--- a/src/MACHDYN/compute_smd_plastic_strain_rate.h
+++ b/src/MACHDYN/compute_smd_plastic_strain_rate.h
@@ -12,7 +12,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/compute_smd_rho.cpp b/src/MACHDYN/compute_smd_rho.cpp
index f05c7c6e83..6cbf7f0d9e 100644
--- a/src/MACHDYN/compute_smd_rho.cpp
+++ b/src/MACHDYN/compute_smd_rho.cpp
@@ -13,7 +13,7 @@
 /* ----------------------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/compute_smd_rho.h b/src/MACHDYN/compute_smd_rho.h
index b4d41f1ee7..c6ab65e35a 100644
--- a/src/MACHDYN/compute_smd_rho.h
+++ b/src/MACHDYN/compute_smd_rho.h
@@ -12,7 +12,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/compute_smd_tlsph_defgrad.cpp b/src/MACHDYN/compute_smd_tlsph_defgrad.cpp
index e8c78821dc..cbfd404460 100644
--- a/src/MACHDYN/compute_smd_tlsph_defgrad.cpp
+++ b/src/MACHDYN/compute_smd_tlsph_defgrad.cpp
@@ -13,7 +13,7 @@
 /* ----------------------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/compute_smd_tlsph_defgrad.h b/src/MACHDYN/compute_smd_tlsph_defgrad.h
index 61ce69bc9d..c210d4f3e2 100644
--- a/src/MACHDYN/compute_smd_tlsph_defgrad.h
+++ b/src/MACHDYN/compute_smd_tlsph_defgrad.h
@@ -12,7 +12,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/compute_smd_tlsph_dt.cpp b/src/MACHDYN/compute_smd_tlsph_dt.cpp
index 44311fc4ce..334553a7c9 100644
--- a/src/MACHDYN/compute_smd_tlsph_dt.cpp
+++ b/src/MACHDYN/compute_smd_tlsph_dt.cpp
@@ -13,7 +13,7 @@
 /* ----------------------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/compute_smd_tlsph_dt.h b/src/MACHDYN/compute_smd_tlsph_dt.h
index 7a4154da9a..9b26678f8a 100644
--- a/src/MACHDYN/compute_smd_tlsph_dt.h
+++ b/src/MACHDYN/compute_smd_tlsph_dt.h
@@ -12,7 +12,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/compute_smd_tlsph_num_neighs.cpp b/src/MACHDYN/compute_smd_tlsph_num_neighs.cpp
index 230a5946f8..85de6125c6 100644
--- a/src/MACHDYN/compute_smd_tlsph_num_neighs.cpp
+++ b/src/MACHDYN/compute_smd_tlsph_num_neighs.cpp
@@ -14,7 +14,7 @@
 /* ----------------------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/compute_smd_tlsph_num_neighs.h b/src/MACHDYN/compute_smd_tlsph_num_neighs.h
index 5c0a1295e1..08b1e3aef0 100644
--- a/src/MACHDYN/compute_smd_tlsph_num_neighs.h
+++ b/src/MACHDYN/compute_smd_tlsph_num_neighs.h
@@ -12,7 +12,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/compute_smd_tlsph_shape.cpp b/src/MACHDYN/compute_smd_tlsph_shape.cpp
index 5e69c6650b..8c1c420fba 100644
--- a/src/MACHDYN/compute_smd_tlsph_shape.cpp
+++ b/src/MACHDYN/compute_smd_tlsph_shape.cpp
@@ -13,7 +13,7 @@
 /* ----------------------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/compute_smd_tlsph_shape.h b/src/MACHDYN/compute_smd_tlsph_shape.h
index e8d9080326..a311b57459 100644
--- a/src/MACHDYN/compute_smd_tlsph_shape.h
+++ b/src/MACHDYN/compute_smd_tlsph_shape.h
@@ -12,7 +12,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/compute_smd_tlsph_strain.cpp b/src/MACHDYN/compute_smd_tlsph_strain.cpp
index bb71792442..84987a9891 100644
--- a/src/MACHDYN/compute_smd_tlsph_strain.cpp
+++ b/src/MACHDYN/compute_smd_tlsph_strain.cpp
@@ -14,7 +14,7 @@
 /* ----------------------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/compute_smd_tlsph_strain.h b/src/MACHDYN/compute_smd_tlsph_strain.h
index f1e3f43855..a76fea70b3 100644
--- a/src/MACHDYN/compute_smd_tlsph_strain.h
+++ b/src/MACHDYN/compute_smd_tlsph_strain.h
@@ -12,7 +12,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/compute_smd_tlsph_strain_rate.cpp b/src/MACHDYN/compute_smd_tlsph_strain_rate.cpp
index d6da2d2288..72f92d54de 100644
--- a/src/MACHDYN/compute_smd_tlsph_strain_rate.cpp
+++ b/src/MACHDYN/compute_smd_tlsph_strain_rate.cpp
@@ -14,7 +14,7 @@
 /* ----------------------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/compute_smd_tlsph_strain_rate.h b/src/MACHDYN/compute_smd_tlsph_strain_rate.h
index 73a16d3ac3..a275d802c4 100644
--- a/src/MACHDYN/compute_smd_tlsph_strain_rate.h
+++ b/src/MACHDYN/compute_smd_tlsph_strain_rate.h
@@ -12,7 +12,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/compute_smd_tlsph_stress.cpp b/src/MACHDYN/compute_smd_tlsph_stress.cpp
index 724fff5b88..4e48003755 100644
--- a/src/MACHDYN/compute_smd_tlsph_stress.cpp
+++ b/src/MACHDYN/compute_smd_tlsph_stress.cpp
@@ -13,7 +13,7 @@
 /* ----------------------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/compute_smd_tlsph_stress.h b/src/MACHDYN/compute_smd_tlsph_stress.h
index 8be9ff44c9..f16a5282c4 100644
--- a/src/MACHDYN/compute_smd_tlsph_stress.h
+++ b/src/MACHDYN/compute_smd_tlsph_stress.h
@@ -12,7 +12,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/compute_smd_triangle_vertices.cpp b/src/MACHDYN/compute_smd_triangle_vertices.cpp
index 89a2a24b89..e66f36c48e 100644
--- a/src/MACHDYN/compute_smd_triangle_vertices.cpp
+++ b/src/MACHDYN/compute_smd_triangle_vertices.cpp
@@ -14,7 +14,7 @@
 /* ----------------------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/compute_smd_triangle_vertices.h b/src/MACHDYN/compute_smd_triangle_vertices.h
index b7fa2e4fc2..d11b7b52ba 100644
--- a/src/MACHDYN/compute_smd_triangle_vertices.h
+++ b/src/MACHDYN/compute_smd_triangle_vertices.h
@@ -12,7 +12,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/compute_smd_ulsph_effm.cpp b/src/MACHDYN/compute_smd_ulsph_effm.cpp
index 35b0fe851d..e457b91e22 100644
--- a/src/MACHDYN/compute_smd_ulsph_effm.cpp
+++ b/src/MACHDYN/compute_smd_ulsph_effm.cpp
@@ -13,7 +13,7 @@
 /* ----------------------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/compute_smd_ulsph_effm.h b/src/MACHDYN/compute_smd_ulsph_effm.h
index 5a653b48cd..844532ae4d 100644
--- a/src/MACHDYN/compute_smd_ulsph_effm.h
+++ b/src/MACHDYN/compute_smd_ulsph_effm.h
@@ -12,7 +12,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/compute_smd_ulsph_num_neighs.cpp b/src/MACHDYN/compute_smd_ulsph_num_neighs.cpp
index 7c181a6a82..f123729227 100644
--- a/src/MACHDYN/compute_smd_ulsph_num_neighs.cpp
+++ b/src/MACHDYN/compute_smd_ulsph_num_neighs.cpp
@@ -14,7 +14,7 @@
 /* ----------------------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/compute_smd_ulsph_num_neighs.h b/src/MACHDYN/compute_smd_ulsph_num_neighs.h
index 0d333e64c2..8d1d1555c5 100644
--- a/src/MACHDYN/compute_smd_ulsph_num_neighs.h
+++ b/src/MACHDYN/compute_smd_ulsph_num_neighs.h
@@ -12,7 +12,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/compute_smd_ulsph_strain.cpp b/src/MACHDYN/compute_smd_ulsph_strain.cpp
index eed26821b0..ea278832cf 100644
--- a/src/MACHDYN/compute_smd_ulsph_strain.cpp
+++ b/src/MACHDYN/compute_smd_ulsph_strain.cpp
@@ -14,7 +14,7 @@
 /* ----------------------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/compute_smd_ulsph_strain.h b/src/MACHDYN/compute_smd_ulsph_strain.h
index b958c036fd..78f6046fc0 100644
--- a/src/MACHDYN/compute_smd_ulsph_strain.h
+++ b/src/MACHDYN/compute_smd_ulsph_strain.h
@@ -12,7 +12,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/compute_smd_ulsph_strain_rate.cpp b/src/MACHDYN/compute_smd_ulsph_strain_rate.cpp
index b690bfab88..0913f789f9 100644
--- a/src/MACHDYN/compute_smd_ulsph_strain_rate.cpp
+++ b/src/MACHDYN/compute_smd_ulsph_strain_rate.cpp
@@ -13,7 +13,7 @@
 /* ----------------------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/compute_smd_ulsph_strain_rate.h b/src/MACHDYN/compute_smd_ulsph_strain_rate.h
index 2d3e5e3157..8251c5523c 100644
--- a/src/MACHDYN/compute_smd_ulsph_strain_rate.h
+++ b/src/MACHDYN/compute_smd_ulsph_strain_rate.h
@@ -12,7 +12,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/compute_smd_ulsph_stress.cpp b/src/MACHDYN/compute_smd_ulsph_stress.cpp
index 22f563f918..4a98dd4ad6 100644
--- a/src/MACHDYN/compute_smd_ulsph_stress.cpp
+++ b/src/MACHDYN/compute_smd_ulsph_stress.cpp
@@ -13,7 +13,7 @@
 /* ----------------------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/compute_smd_ulsph_stress.h b/src/MACHDYN/compute_smd_ulsph_stress.h
index dc553beec8..83df0e16a3 100644
--- a/src/MACHDYN/compute_smd_ulsph_stress.h
+++ b/src/MACHDYN/compute_smd_ulsph_stress.h
@@ -12,7 +12,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/compute_smd_vol.cpp b/src/MACHDYN/compute_smd_vol.cpp
index 2fdc4e34d2..cc7dbe441f 100644
--- a/src/MACHDYN/compute_smd_vol.cpp
+++ b/src/MACHDYN/compute_smd_vol.cpp
@@ -13,7 +13,7 @@
 /* ----------------------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/compute_smd_vol.h b/src/MACHDYN/compute_smd_vol.h
index e368633fba..5e3b5278b4 100644
--- a/src/MACHDYN/compute_smd_vol.h
+++ b/src/MACHDYN/compute_smd_vol.h
@@ -12,7 +12,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/fix_smd_adjust_dt.cpp b/src/MACHDYN/fix_smd_adjust_dt.cpp
index 0890527640..6f7539b476 100644
--- a/src/MACHDYN/fix_smd_adjust_dt.cpp
+++ b/src/MACHDYN/fix_smd_adjust_dt.cpp
@@ -13,7 +13,7 @@
 /* ----------------------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/fix_smd_adjust_dt.h b/src/MACHDYN/fix_smd_adjust_dt.h
index afcac02e64..087c5a147e 100644
--- a/src/MACHDYN/fix_smd_adjust_dt.h
+++ b/src/MACHDYN/fix_smd_adjust_dt.h
@@ -12,7 +12,7 @@
 /* ----------------------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/fix_smd_integrate_tlsph.cpp b/src/MACHDYN/fix_smd_integrate_tlsph.cpp
index cb020d330d..f138a3c387 100644
--- a/src/MACHDYN/fix_smd_integrate_tlsph.cpp
+++ b/src/MACHDYN/fix_smd_integrate_tlsph.cpp
@@ -13,7 +13,7 @@
 /* ----------------------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/fix_smd_integrate_tlsph.h b/src/MACHDYN/fix_smd_integrate_tlsph.h
index d39f36f72a..70e49a5b41 100644
--- a/src/MACHDYN/fix_smd_integrate_tlsph.h
+++ b/src/MACHDYN/fix_smd_integrate_tlsph.h
@@ -12,7 +12,7 @@
 /* ----------------------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/fix_smd_integrate_ulsph.cpp b/src/MACHDYN/fix_smd_integrate_ulsph.cpp
index 2a082078a6..8ef5c65b67 100644
--- a/src/MACHDYN/fix_smd_integrate_ulsph.cpp
+++ b/src/MACHDYN/fix_smd_integrate_ulsph.cpp
@@ -13,7 +13,7 @@
 /* ----------------------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/fix_smd_integrate_ulsph.h b/src/MACHDYN/fix_smd_integrate_ulsph.h
index cbba1f5135..8c02959f66 100644
--- a/src/MACHDYN/fix_smd_integrate_ulsph.h
+++ b/src/MACHDYN/fix_smd_integrate_ulsph.h
@@ -12,7 +12,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/fix_smd_move_triangulated_surface.cpp b/src/MACHDYN/fix_smd_move_triangulated_surface.cpp
index b0cf2e6740..441bc59a79 100644
--- a/src/MACHDYN/fix_smd_move_triangulated_surface.cpp
+++ b/src/MACHDYN/fix_smd_move_triangulated_surface.cpp
@@ -13,7 +13,7 @@
 /* ----------------------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/fix_smd_move_triangulated_surface.h b/src/MACHDYN/fix_smd_move_triangulated_surface.h
index 4ffc3dcc0f..2d2ab9226b 100644
--- a/src/MACHDYN/fix_smd_move_triangulated_surface.h
+++ b/src/MACHDYN/fix_smd_move_triangulated_surface.h
@@ -12,7 +12,7 @@
 /* ----------------------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/fix_smd_setvel.cpp b/src/MACHDYN/fix_smd_setvel.cpp
index 1b5578c7e0..7351edd0f9 100644
--- a/src/MACHDYN/fix_smd_setvel.cpp
+++ b/src/MACHDYN/fix_smd_setvel.cpp
@@ -13,7 +13,7 @@
 
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/fix_smd_setvel.h b/src/MACHDYN/fix_smd_setvel.h
index df5f16a09f..c2b2f46d4f 100644
--- a/src/MACHDYN/fix_smd_setvel.h
+++ b/src/MACHDYN/fix_smd_setvel.h
@@ -12,7 +12,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/fix_smd_tlsph_reference_configuration.cpp b/src/MACHDYN/fix_smd_tlsph_reference_configuration.cpp
index df23726b38..b236952e60 100644
--- a/src/MACHDYN/fix_smd_tlsph_reference_configuration.cpp
+++ b/src/MACHDYN/fix_smd_tlsph_reference_configuration.cpp
@@ -15,7 +15,7 @@
 /* ----------------------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/fix_smd_tlsph_reference_configuration.h b/src/MACHDYN/fix_smd_tlsph_reference_configuration.h
index 45ec11b6b5..09d42b103b 100644
--- a/src/MACHDYN/fix_smd_tlsph_reference_configuration.h
+++ b/src/MACHDYN/fix_smd_tlsph_reference_configuration.h
@@ -14,7 +14,7 @@
 /* ----------------------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/fix_smd_wall_surface.cpp b/src/MACHDYN/fix_smd_wall_surface.cpp
index 01c102d762..0715990076 100644
--- a/src/MACHDYN/fix_smd_wall_surface.cpp
+++ b/src/MACHDYN/fix_smd_wall_surface.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/fix_smd_wall_surface.h b/src/MACHDYN/fix_smd_wall_surface.h
index 07d0436417..fc7478c52b 100644
--- a/src/MACHDYN/fix_smd_wall_surface.h
+++ b/src/MACHDYN/fix_smd_wall_surface.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/pair_smd_hertz.cpp b/src/MACHDYN/pair_smd_hertz.cpp
index d115e71cdf..7c9eac217f 100644
--- a/src/MACHDYN/pair_smd_hertz.cpp
+++ b/src/MACHDYN/pair_smd_hertz.cpp
@@ -13,7 +13,7 @@
 /* ----------------------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/pair_smd_hertz.h b/src/MACHDYN/pair_smd_hertz.h
index 75bcfa9dca..e57faa48f5 100644
--- a/src/MACHDYN/pair_smd_hertz.h
+++ b/src/MACHDYN/pair_smd_hertz.h
@@ -12,7 +12,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/pair_smd_tlsph.cpp b/src/MACHDYN/pair_smd_tlsph.cpp
index 6a55948426..f54d6d939b 100644
--- a/src/MACHDYN/pair_smd_tlsph.cpp
+++ b/src/MACHDYN/pair_smd_tlsph.cpp
@@ -13,7 +13,7 @@
 /* ----------------------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/pair_smd_tlsph.h b/src/MACHDYN/pair_smd_tlsph.h
index abcf05ba75..17ea14d11a 100644
--- a/src/MACHDYN/pair_smd_tlsph.h
+++ b/src/MACHDYN/pair_smd_tlsph.h
@@ -12,7 +12,7 @@
 /* ----------------------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/pair_smd_triangulated_surface.cpp b/src/MACHDYN/pair_smd_triangulated_surface.cpp
index a1d1cd4572..fbd2c14aa6 100644
--- a/src/MACHDYN/pair_smd_triangulated_surface.cpp
+++ b/src/MACHDYN/pair_smd_triangulated_surface.cpp
@@ -13,7 +13,7 @@
 /* ----------------------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/pair_smd_triangulated_surface.h b/src/MACHDYN/pair_smd_triangulated_surface.h
index 64acae2576..0adcabe75e 100644
--- a/src/MACHDYN/pair_smd_triangulated_surface.h
+++ b/src/MACHDYN/pair_smd_triangulated_surface.h
@@ -12,7 +12,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/pair_smd_ulsph.cpp b/src/MACHDYN/pair_smd_ulsph.cpp
index d19f45900f..716940c1b2 100644
--- a/src/MACHDYN/pair_smd_ulsph.cpp
+++ b/src/MACHDYN/pair_smd_ulsph.cpp
@@ -13,7 +13,7 @@
 /* ----------------------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/pair_smd_ulsph.h b/src/MACHDYN/pair_smd_ulsph.h
index 4f50367e8e..5ec32ced3b 100644
--- a/src/MACHDYN/pair_smd_ulsph.h
+++ b/src/MACHDYN/pair_smd_ulsph.h
@@ -12,7 +12,7 @@
 /* ----------------------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/smd_material_models.cpp b/src/MACHDYN/smd_material_models.cpp
index d0c1038f79..e8b894e87f 100644
--- a/src/MACHDYN/smd_material_models.cpp
+++ b/src/MACHDYN/smd_material_models.cpp
@@ -13,7 +13,7 @@
 /* ----------------------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MACHDYN/smd_material_models.h b/src/MACHDYN/smd_material_models.h
index dd7130d77a..96db7e06c8 100644
--- a/src/MACHDYN/smd_material_models.h
+++ b/src/MACHDYN/smd_material_models.h
@@ -12,7 +12,7 @@
 /* ----------------------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANIFOLD/fix_manifoldforce.cpp b/src/MANIFOLD/fix_manifoldforce.cpp
index 7542205f8f..f362106d3f 100644
--- a/src/MANIFOLD/fix_manifoldforce.cpp
+++ b/src/MANIFOLD/fix_manifoldforce.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANIFOLD/fix_manifoldforce.h b/src/MANIFOLD/fix_manifoldforce.h
index 5756428cd7..89044a806d 100644
--- a/src/MANIFOLD/fix_manifoldforce.h
+++ b/src/MANIFOLD/fix_manifoldforce.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANIFOLD/fix_nve_manifold_rattle.cpp b/src/MANIFOLD/fix_nve_manifold_rattle.cpp
index f9a728cb73..05e2699c4f 100644
--- a/src/MANIFOLD/fix_nve_manifold_rattle.cpp
+++ b/src/MANIFOLD/fix_nve_manifold_rattle.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANIFOLD/fix_nve_manifold_rattle.h b/src/MANIFOLD/fix_nve_manifold_rattle.h
index 2772b12f99..3eae9c4bc3 100644
--- a/src/MANIFOLD/fix_nve_manifold_rattle.h
+++ b/src/MANIFOLD/fix_nve_manifold_rattle.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANIFOLD/fix_nvt_manifold_rattle.cpp b/src/MANIFOLD/fix_nvt_manifold_rattle.cpp
index 6dbd211042..f8be8f3c9b 100644
--- a/src/MANIFOLD/fix_nvt_manifold_rattle.cpp
+++ b/src/MANIFOLD/fix_nvt_manifold_rattle.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANIFOLD/fix_nvt_manifold_rattle.h b/src/MANIFOLD/fix_nvt_manifold_rattle.h
index 4fd9e96ae6..aadab93afb 100644
--- a/src/MANIFOLD/fix_nvt_manifold_rattle.h
+++ b/src/MANIFOLD/fix_nvt_manifold_rattle.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANIFOLD/manifold.h b/src/MANIFOLD/manifold.h
index 5cabe459b2..646d1fcbd0 100644
--- a/src/MANIFOLD/manifold.h
+++ b/src/MANIFOLD/manifold.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANIFOLD/manifold_cylinder.cpp b/src/MANIFOLD/manifold_cylinder.cpp
index edd3ecf974..570c979fde 100644
--- a/src/MANIFOLD/manifold_cylinder.cpp
+++ b/src/MANIFOLD/manifold_cylinder.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANIFOLD/manifold_cylinder.h b/src/MANIFOLD/manifold_cylinder.h
index cff6dab4ce..1ab9b9fef0 100644
--- a/src/MANIFOLD/manifold_cylinder.h
+++ b/src/MANIFOLD/manifold_cylinder.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANIFOLD/manifold_cylinder_dent.cpp b/src/MANIFOLD/manifold_cylinder_dent.cpp
index a559b7bd75..498cf89cb0 100644
--- a/src/MANIFOLD/manifold_cylinder_dent.cpp
+++ b/src/MANIFOLD/manifold_cylinder_dent.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANIFOLD/manifold_cylinder_dent.h b/src/MANIFOLD/manifold_cylinder_dent.h
index 4f0251455c..7de1fd0ac1 100644
--- a/src/MANIFOLD/manifold_cylinder_dent.h
+++ b/src/MANIFOLD/manifold_cylinder_dent.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANIFOLD/manifold_dumbbell.cpp b/src/MANIFOLD/manifold_dumbbell.cpp
index 15a3713528..89c6521e72 100644
--- a/src/MANIFOLD/manifold_dumbbell.cpp
+++ b/src/MANIFOLD/manifold_dumbbell.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANIFOLD/manifold_dumbbell.h b/src/MANIFOLD/manifold_dumbbell.h
index 69ccbda875..ee97552e24 100644
--- a/src/MANIFOLD/manifold_dumbbell.h
+++ b/src/MANIFOLD/manifold_dumbbell.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANIFOLD/manifold_ellipsoid.cpp b/src/MANIFOLD/manifold_ellipsoid.cpp
index d42324b4a2..b18fb1b4ec 100644
--- a/src/MANIFOLD/manifold_ellipsoid.cpp
+++ b/src/MANIFOLD/manifold_ellipsoid.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANIFOLD/manifold_ellipsoid.h b/src/MANIFOLD/manifold_ellipsoid.h
index 791b409074..efeeba7ed8 100644
--- a/src/MANIFOLD/manifold_ellipsoid.h
+++ b/src/MANIFOLD/manifold_ellipsoid.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANIFOLD/manifold_factory.cpp b/src/MANIFOLD/manifold_factory.cpp
index 9524791916..7113dc4080 100644
--- a/src/MANIFOLD/manifold_factory.cpp
+++ b/src/MANIFOLD/manifold_factory.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANIFOLD/manifold_factory.h b/src/MANIFOLD/manifold_factory.h
index b242b8ec36..b3a573cbc3 100644
--- a/src/MANIFOLD/manifold_factory.h
+++ b/src/MANIFOLD/manifold_factory.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANIFOLD/manifold_gaussian_bump.cpp b/src/MANIFOLD/manifold_gaussian_bump.cpp
index 1483ff7489..2130f9f0a8 100644
--- a/src/MANIFOLD/manifold_gaussian_bump.cpp
+++ b/src/MANIFOLD/manifold_gaussian_bump.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANIFOLD/manifold_gaussian_bump.h b/src/MANIFOLD/manifold_gaussian_bump.h
index 854a94f1a1..1310db9baa 100644
--- a/src/MANIFOLD/manifold_gaussian_bump.h
+++ b/src/MANIFOLD/manifold_gaussian_bump.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANIFOLD/manifold_plane.cpp b/src/MANIFOLD/manifold_plane.cpp
index 2c1ef91444..10c5aaf0f0 100644
--- a/src/MANIFOLD/manifold_plane.cpp
+++ b/src/MANIFOLD/manifold_plane.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANIFOLD/manifold_plane.h b/src/MANIFOLD/manifold_plane.h
index fc4dfa0514..10e6521259 100644
--- a/src/MANIFOLD/manifold_plane.h
+++ b/src/MANIFOLD/manifold_plane.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANIFOLD/manifold_plane_wiggle.cpp b/src/MANIFOLD/manifold_plane_wiggle.cpp
index be9a49dced..3eb2927248 100644
--- a/src/MANIFOLD/manifold_plane_wiggle.cpp
+++ b/src/MANIFOLD/manifold_plane_wiggle.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANIFOLD/manifold_plane_wiggle.h b/src/MANIFOLD/manifold_plane_wiggle.h
index 4d1ab2845d..e1cd1143c4 100644
--- a/src/MANIFOLD/manifold_plane_wiggle.h
+++ b/src/MANIFOLD/manifold_plane_wiggle.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANIFOLD/manifold_sphere.h b/src/MANIFOLD/manifold_sphere.h
index e8ba801476..3a2f3562a7 100644
--- a/src/MANIFOLD/manifold_sphere.h
+++ b/src/MANIFOLD/manifold_sphere.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANIFOLD/manifold_spine.cpp b/src/MANIFOLD/manifold_spine.cpp
index ddfaac1a62..bc36315b26 100644
--- a/src/MANIFOLD/manifold_spine.cpp
+++ b/src/MANIFOLD/manifold_spine.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANIFOLD/manifold_spine.h b/src/MANIFOLD/manifold_spine.h
index 2ea9f5b051..c2239221a9 100644
--- a/src/MANIFOLD/manifold_spine.h
+++ b/src/MANIFOLD/manifold_spine.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANIFOLD/manifold_supersphere.h b/src/MANIFOLD/manifold_supersphere.h
index 11c0a3fd1e..d71e9b68f7 100644
--- a/src/MANIFOLD/manifold_supersphere.h
+++ b/src/MANIFOLD/manifold_supersphere.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANIFOLD/manifold_thylakoid.cpp b/src/MANIFOLD/manifold_thylakoid.cpp
index a6cded49aa..3f674d8bda 100644
--- a/src/MANIFOLD/manifold_thylakoid.cpp
+++ b/src/MANIFOLD/manifold_thylakoid.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANIFOLD/manifold_thylakoid.h b/src/MANIFOLD/manifold_thylakoid.h
index 5c30ccbdba..72ffb870ca 100644
--- a/src/MANIFOLD/manifold_thylakoid.h
+++ b/src/MANIFOLD/manifold_thylakoid.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANIFOLD/manifold_thylakoid_shared.cpp b/src/MANIFOLD/manifold_thylakoid_shared.cpp
index 5efc20a298..6d2f8004bd 100644
--- a/src/MANIFOLD/manifold_thylakoid_shared.cpp
+++ b/src/MANIFOLD/manifold_thylakoid_shared.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANIFOLD/manifold_thylakoid_shared.h b/src/MANIFOLD/manifold_thylakoid_shared.h
index 67909802b0..17a6b37732 100644
--- a/src/MANIFOLD/manifold_thylakoid_shared.h
+++ b/src/MANIFOLD/manifold_thylakoid_shared.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANIFOLD/manifold_torus.cpp b/src/MANIFOLD/manifold_torus.cpp
index f09ffc4a96..c5c5bab674 100644
--- a/src/MANIFOLD/manifold_torus.cpp
+++ b/src/MANIFOLD/manifold_torus.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANIFOLD/manifold_torus.h b/src/MANIFOLD/manifold_torus.h
index 8155d79b27..53b4d391a7 100644
--- a/src/MANIFOLD/manifold_torus.h
+++ b/src/MANIFOLD/manifold_torus.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/fix_qeq_comb.cpp b/src/MANYBODY/fix_qeq_comb.cpp
index cf9441da1e..de71b7d505 100644
--- a/src/MANYBODY/fix_qeq_comb.cpp
+++ b/src/MANYBODY/fix_qeq_comb.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/fix_qeq_comb.h b/src/MANYBODY/fix_qeq_comb.h
index 1b98d21d12..ed17587988 100644
--- a/src/MANYBODY/fix_qeq_comb.h
+++ b/src/MANYBODY/fix_qeq_comb.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_adp.cpp b/src/MANYBODY/pair_adp.cpp
index b07f3e602d..80a5dd9ba3 100644
--- a/src/MANYBODY/pair_adp.cpp
+++ b/src/MANYBODY/pair_adp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_adp.h b/src/MANYBODY/pair_adp.h
index a82028687c..d68df368a7 100644
--- a/src/MANYBODY/pair_adp.h
+++ b/src/MANYBODY/pair_adp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_airebo.cpp b/src/MANYBODY/pair_airebo.cpp
index 90e43b7a6d..a30bfb3f13 100644
--- a/src/MANYBODY/pair_airebo.cpp
+++ b/src/MANYBODY/pair_airebo.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_airebo.h b/src/MANYBODY/pair_airebo.h
index f0499e3788..8b3313e418 100644
--- a/src/MANYBODY/pair_airebo.h
+++ b/src/MANYBODY/pair_airebo.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_airebo_morse.cpp b/src/MANYBODY/pair_airebo_morse.cpp
index 01d2516415..18ae7fb1db 100644
--- a/src/MANYBODY/pair_airebo_morse.cpp
+++ b/src/MANYBODY/pair_airebo_morse.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_airebo_morse.h b/src/MANYBODY/pair_airebo_morse.h
index ed2deb0225..536ee2b16a 100644
--- a/src/MANYBODY/pair_airebo_morse.h
+++ b/src/MANYBODY/pair_airebo_morse.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_atm.cpp b/src/MANYBODY/pair_atm.cpp
index 4b61e575a3..d92fd2576d 100644
--- a/src/MANYBODY/pair_atm.cpp
+++ b/src/MANYBODY/pair_atm.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_atm.h b/src/MANYBODY/pair_atm.h
index 7ce4fac12f..bbfee0f9bc 100644
--- a/src/MANYBODY/pair_atm.h
+++ b/src/MANYBODY/pair_atm.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_bop.cpp b/src/MANYBODY/pair_bop.cpp
index b1d128db24..69557a425e 100644
--- a/src/MANYBODY/pair_bop.cpp
+++ b/src/MANYBODY/pair_bop.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_bop.h b/src/MANYBODY/pair_bop.h
index 483675021b..b210d1cc07 100644
--- a/src/MANYBODY/pair_bop.h
+++ b/src/MANYBODY/pair_bop.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_comb.cpp b/src/MANYBODY/pair_comb.cpp
index 90e2d72512..5728da239d 100644
--- a/src/MANYBODY/pair_comb.cpp
+++ b/src/MANYBODY/pair_comb.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_comb.h b/src/MANYBODY/pair_comb.h
index 3b6cf221e4..c0fc8c6164 100644
--- a/src/MANYBODY/pair_comb.h
+++ b/src/MANYBODY/pair_comb.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_comb3.cpp b/src/MANYBODY/pair_comb3.cpp
index 7c126bf8ab..473412542f 100644
--- a/src/MANYBODY/pair_comb3.cpp
+++ b/src/MANYBODY/pair_comb3.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_comb3.h b/src/MANYBODY/pair_comb3.h
index 6aed74edc0..23c13f1b92 100644
--- a/src/MANYBODY/pair_comb3.h
+++ b/src/MANYBODY/pair_comb3.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_eam.cpp b/src/MANYBODY/pair_eam.cpp
index 834c71a947..35f237245c 100644
--- a/src/MANYBODY/pair_eam.cpp
+++ b/src/MANYBODY/pair_eam.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_eam.h b/src/MANYBODY/pair_eam.h
index 3589ab4ab0..16c3934eb7 100644
--- a/src/MANYBODY/pair_eam.h
+++ b/src/MANYBODY/pair_eam.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_eam_alloy.cpp b/src/MANYBODY/pair_eam_alloy.cpp
index 48ea955be1..3bcfb30960 100644
--- a/src/MANYBODY/pair_eam_alloy.cpp
+++ b/src/MANYBODY/pair_eam_alloy.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_eam_alloy.h b/src/MANYBODY/pair_eam_alloy.h
index f39f989151..875209f2b9 100644
--- a/src/MANYBODY/pair_eam_alloy.h
+++ b/src/MANYBODY/pair_eam_alloy.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_eam_cd.cpp b/src/MANYBODY/pair_eam_cd.cpp
index e575a6643b..1746435fad 100644
--- a/src/MANYBODY/pair_eam_cd.cpp
+++ b/src/MANYBODY/pair_eam_cd.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_eam_cd.h b/src/MANYBODY/pair_eam_cd.h
index f7967d7fb6..5ffcc4c0e2 100644
--- a/src/MANYBODY/pair_eam_cd.h
+++ b/src/MANYBODY/pair_eam_cd.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_eam_fs.cpp b/src/MANYBODY/pair_eam_fs.cpp
index b449b20f7e..bb27f4239e 100644
--- a/src/MANYBODY/pair_eam_fs.cpp
+++ b/src/MANYBODY/pair_eam_fs.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_eam_fs.h b/src/MANYBODY/pair_eam_fs.h
index 17e0ae8f13..d189d718ee 100644
--- a/src/MANYBODY/pair_eam_fs.h
+++ b/src/MANYBODY/pair_eam_fs.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_eam_he.cpp b/src/MANYBODY/pair_eam_he.cpp
index a5a18a43a5..bfbdbad5de 100644
--- a/src/MANYBODY/pair_eam_he.cpp
+++ b/src/MANYBODY/pair_eam_he.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_eam_he.h b/src/MANYBODY/pair_eam_he.h
index c6c0553f81..94d7a9cfff 100644
--- a/src/MANYBODY/pair_eam_he.h
+++ b/src/MANYBODY/pair_eam_he.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_edip.cpp b/src/MANYBODY/pair_edip.cpp
index 8becba670b..8ca2a92517 100644
--- a/src/MANYBODY/pair_edip.cpp
+++ b/src/MANYBODY/pair_edip.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_edip.h b/src/MANYBODY/pair_edip.h
index 9ced9fa4de..77f87e055a 100644
--- a/src/MANYBODY/pair_edip.h
+++ b/src/MANYBODY/pair_edip.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_edip_multi.cpp b/src/MANYBODY/pair_edip_multi.cpp
index 4710dcce0a..e0551a2192 100644
--- a/src/MANYBODY/pair_edip_multi.cpp
+++ b/src/MANYBODY/pair_edip_multi.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_edip_multi.h b/src/MANYBODY/pair_edip_multi.h
index c30d91bd38..737732f68d 100644
--- a/src/MANYBODY/pair_edip_multi.h
+++ b/src/MANYBODY/pair_edip_multi.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_eim.cpp b/src/MANYBODY/pair_eim.cpp
index 5a97e23b40..a4fd4e6c9f 100644
--- a/src/MANYBODY/pair_eim.cpp
+++ b/src/MANYBODY/pair_eim.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_eim.h b/src/MANYBODY/pair_eim.h
index cb30257b2e..a538b7eb35 100644
--- a/src/MANYBODY/pair_eim.h
+++ b/src/MANYBODY/pair_eim.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_extep.cpp b/src/MANYBODY/pair_extep.cpp
index 7f6d266050..aff583ef0d 100644
--- a/src/MANYBODY/pair_extep.cpp
+++ b/src/MANYBODY/pair_extep.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_extep.h b/src/MANYBODY/pair_extep.h
index 282b190e6e..7b3a86c2f2 100644
--- a/src/MANYBODY/pair_extep.h
+++ b/src/MANYBODY/pair_extep.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_gw.cpp b/src/MANYBODY/pair_gw.cpp
index 3e948880ca..a35b57e93a 100644
--- a/src/MANYBODY/pair_gw.cpp
+++ b/src/MANYBODY/pair_gw.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_gw.h b/src/MANYBODY/pair_gw.h
index ca788226ed..15ddaa21a8 100644
--- a/src/MANYBODY/pair_gw.h
+++ b/src/MANYBODY/pair_gw.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_gw_zbl.cpp b/src/MANYBODY/pair_gw_zbl.cpp
index cb998abbb5..5e61778c68 100644
--- a/src/MANYBODY/pair_gw_zbl.cpp
+++ b/src/MANYBODY/pair_gw_zbl.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_gw_zbl.h b/src/MANYBODY/pair_gw_zbl.h
index b8209a2a4f..53826982a0 100644
--- a/src/MANYBODY/pair_gw_zbl.h
+++ b/src/MANYBODY/pair_gw_zbl.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_lcbop.cpp b/src/MANYBODY/pair_lcbop.cpp
index a5e15479e3..65191ae85e 100644
--- a/src/MANYBODY/pair_lcbop.cpp
+++ b/src/MANYBODY/pair_lcbop.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_lcbop.h b/src/MANYBODY/pair_lcbop.h
index e000beba96..5c80bb5aea 100644
--- a/src/MANYBODY/pair_lcbop.h
+++ b/src/MANYBODY/pair_lcbop.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_local_density.cpp b/src/MANYBODY/pair_local_density.cpp
index d8bfd9d03a..96074f6d42 100644
--- a/src/MANYBODY/pair_local_density.cpp
+++ b/src/MANYBODY/pair_local_density.cpp
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_local_density.h b/src/MANYBODY/pair_local_density.h
index dd466e622d..aa24d66751 100644
--- a/src/MANYBODY/pair_local_density.h
+++ b/src/MANYBODY/pair_local_density.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_meam_spline.cpp b/src/MANYBODY/pair_meam_spline.cpp
index ab4f39bf15..1c17f434f2 100644
--- a/src/MANYBODY/pair_meam_spline.cpp
+++ b/src/MANYBODY/pair_meam_spline.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_meam_spline.h b/src/MANYBODY/pair_meam_spline.h
index 34ebb7858f..a1fe275486 100644
--- a/src/MANYBODY/pair_meam_spline.h
+++ b/src/MANYBODY/pair_meam_spline.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_meam_sw_spline.cpp b/src/MANYBODY/pair_meam_sw_spline.cpp
index c744e8f002..3e3e813c5b 100644
--- a/src/MANYBODY/pair_meam_sw_spline.cpp
+++ b/src/MANYBODY/pair_meam_sw_spline.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_meam_sw_spline.h b/src/MANYBODY/pair_meam_sw_spline.h
index 8e91ac0b2f..a5c1b0ffd4 100644
--- a/src/MANYBODY/pair_meam_sw_spline.h
+++ b/src/MANYBODY/pair_meam_sw_spline.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_nb3b_harmonic.cpp b/src/MANYBODY/pair_nb3b_harmonic.cpp
index d74c504aea..06e9f7e29b 100644
--- a/src/MANYBODY/pair_nb3b_harmonic.cpp
+++ b/src/MANYBODY/pair_nb3b_harmonic.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_nb3b_harmonic.h b/src/MANYBODY/pair_nb3b_harmonic.h
index c570a0186b..c92b65950f 100644
--- a/src/MANYBODY/pair_nb3b_harmonic.h
+++ b/src/MANYBODY/pair_nb3b_harmonic.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ---------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_polymorphic.cpp b/src/MANYBODY/pair_polymorphic.cpp
index cb7b3fe361..50824e6351 100644
--- a/src/MANYBODY/pair_polymorphic.cpp
+++ b/src/MANYBODY/pair_polymorphic.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_polymorphic.h b/src/MANYBODY/pair_polymorphic.h
index 3c818955ec..00062a5358 100644
--- a/src/MANYBODY/pair_polymorphic.h
+++ b/src/MANYBODY/pair_polymorphic.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_rebo.cpp b/src/MANYBODY/pair_rebo.cpp
index 0c53f4a538..a12c6eb2fc 100644
--- a/src/MANYBODY/pair_rebo.cpp
+++ b/src/MANYBODY/pair_rebo.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_rebo.h b/src/MANYBODY/pair_rebo.h
index 430969c413..6de6df4851 100644
--- a/src/MANYBODY/pair_rebo.h
+++ b/src/MANYBODY/pair_rebo.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_sw.cpp b/src/MANYBODY/pair_sw.cpp
index 71cb1cf5bc..1170ea5a79 100644
--- a/src/MANYBODY/pair_sw.cpp
+++ b/src/MANYBODY/pair_sw.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_sw.h b/src/MANYBODY/pair_sw.h
index 8bae7e5282..caab80dfc7 100644
--- a/src/MANYBODY/pair_sw.h
+++ b/src/MANYBODY/pair_sw.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_sw_angle_table.cpp b/src/MANYBODY/pair_sw_angle_table.cpp
index d66a959d52..f23417bd07 100644
--- a/src/MANYBODY/pair_sw_angle_table.cpp
+++ b/src/MANYBODY/pair_sw_angle_table.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_sw_angle_table.h b/src/MANYBODY/pair_sw_angle_table.h
index 6257d18283..750de9b50c 100644
--- a/src/MANYBODY/pair_sw_angle_table.h
+++ b/src/MANYBODY/pair_sw_angle_table.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_sw_mod.cpp b/src/MANYBODY/pair_sw_mod.cpp
index ce24952fc7..180f299c7b 100644
--- a/src/MANYBODY/pair_sw_mod.cpp
+++ b/src/MANYBODY/pair_sw_mod.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_sw_mod.h b/src/MANYBODY/pair_sw_mod.h
index 0a5b1cdb4d..d7b007ff22 100644
--- a/src/MANYBODY/pair_sw_mod.h
+++ b/src/MANYBODY/pair_sw_mod.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_tersoff.cpp b/src/MANYBODY/pair_tersoff.cpp
index 37ea0bfebf..4891b632fb 100644
--- a/src/MANYBODY/pair_tersoff.cpp
+++ b/src/MANYBODY/pair_tersoff.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_tersoff.h b/src/MANYBODY/pair_tersoff.h
index 88b529ff82..ad94e0bc7e 100644
--- a/src/MANYBODY/pair_tersoff.h
+++ b/src/MANYBODY/pair_tersoff.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_tersoff_mod.cpp b/src/MANYBODY/pair_tersoff_mod.cpp
index bc34edfb75..2f94868ea4 100644
--- a/src/MANYBODY/pair_tersoff_mod.cpp
+++ b/src/MANYBODY/pair_tersoff_mod.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_tersoff_mod.h b/src/MANYBODY/pair_tersoff_mod.h
index b866226992..d3e5412e09 100644
--- a/src/MANYBODY/pair_tersoff_mod.h
+++ b/src/MANYBODY/pair_tersoff_mod.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_tersoff_mod_c.cpp b/src/MANYBODY/pair_tersoff_mod_c.cpp
index b0cffbd8e2..bdec854c41 100644
--- a/src/MANYBODY/pair_tersoff_mod_c.cpp
+++ b/src/MANYBODY/pair_tersoff_mod_c.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_tersoff_mod_c.h b/src/MANYBODY/pair_tersoff_mod_c.h
index 162d262e2c..aff1883bbd 100644
--- a/src/MANYBODY/pair_tersoff_mod_c.h
+++ b/src/MANYBODY/pair_tersoff_mod_c.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_tersoff_table.cpp b/src/MANYBODY/pair_tersoff_table.cpp
index dee1fd3237..f1aef67144 100644
--- a/src/MANYBODY/pair_tersoff_table.cpp
+++ b/src/MANYBODY/pair_tersoff_table.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_tersoff_table.h b/src/MANYBODY/pair_tersoff_table.h
index cb4dd7ce18..53f0e4d9a1 100644
--- a/src/MANYBODY/pair_tersoff_table.h
+++ b/src/MANYBODY/pair_tersoff_table.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_tersoff_zbl.cpp b/src/MANYBODY/pair_tersoff_zbl.cpp
index 3478268161..daf2718cb1 100644
--- a/src/MANYBODY/pair_tersoff_zbl.cpp
+++ b/src/MANYBODY/pair_tersoff_zbl.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_tersoff_zbl.h b/src/MANYBODY/pair_tersoff_zbl.h
index 7515311464..00ad932593 100644
--- a/src/MANYBODY/pair_tersoff_zbl.h
+++ b/src/MANYBODY/pair_tersoff_zbl.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_threebody_table.cpp b/src/MANYBODY/pair_threebody_table.cpp
index a9479025c7..5e6104f0dc 100644
--- a/src/MANYBODY/pair_threebody_table.cpp
+++ b/src/MANYBODY/pair_threebody_table.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_threebody_table.h b/src/MANYBODY/pair_threebody_table.h
index 218bfeebd8..12eb27be43 100644
--- a/src/MANYBODY/pair_threebody_table.h
+++ b/src/MANYBODY/pair_threebody_table.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_vashishta.cpp b/src/MANYBODY/pair_vashishta.cpp
index 6ce6c6f59a..47f0df8f0f 100644
--- a/src/MANYBODY/pair_vashishta.cpp
+++ b/src/MANYBODY/pair_vashishta.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_vashishta.h b/src/MANYBODY/pair_vashishta.h
index 0b85266294..54fce7ad09 100644
--- a/src/MANYBODY/pair_vashishta.h
+++ b/src/MANYBODY/pair_vashishta.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_vashishta_table.cpp b/src/MANYBODY/pair_vashishta_table.cpp
index 8a46af69da..57452e9d66 100644
--- a/src/MANYBODY/pair_vashishta_table.cpp
+++ b/src/MANYBODY/pair_vashishta_table.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MANYBODY/pair_vashishta_table.h b/src/MANYBODY/pair_vashishta_table.h
index 460304ad91..7d8f149b71 100644
--- a/src/MANYBODY/pair_vashishta_table.h
+++ b/src/MANYBODY/pair_vashishta_table.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MC/fix_atom_swap.cpp b/src/MC/fix_atom_swap.cpp
index a231a94990..1a39481a47 100644
--- a/src/MC/fix_atom_swap.cpp
+++ b/src/MC/fix_atom_swap.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MC/fix_atom_swap.h b/src/MC/fix_atom_swap.h
index 4eda3cfcf6..05c95d13be 100644
--- a/src/MC/fix_atom_swap.h
+++ b/src/MC/fix_atom_swap.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MC/fix_bond_break.cpp b/src/MC/fix_bond_break.cpp
index 71408d8aed..5453250250 100644
--- a/src/MC/fix_bond_break.cpp
+++ b/src/MC/fix_bond_break.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MC/fix_bond_break.h b/src/MC/fix_bond_break.h
index afc9df6cc6..03044d18ae 100644
--- a/src/MC/fix_bond_break.h
+++ b/src/MC/fix_bond_break.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MC/fix_bond_create.cpp b/src/MC/fix_bond_create.cpp
index 2550e881d6..d51f01b4a3 100644
--- a/src/MC/fix_bond_create.cpp
+++ b/src/MC/fix_bond_create.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MC/fix_bond_create.h b/src/MC/fix_bond_create.h
index 929e656722..cd746eec6c 100644
--- a/src/MC/fix_bond_create.h
+++ b/src/MC/fix_bond_create.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MC/fix_bond_create_angle.cpp b/src/MC/fix_bond_create_angle.cpp
index f3014a4b07..067dc1641e 100644
--- a/src/MC/fix_bond_create_angle.cpp
+++ b/src/MC/fix_bond_create_angle.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MC/fix_bond_create_angle.h b/src/MC/fix_bond_create_angle.h
index ae3d6afa97..2e0b01c87f 100644
--- a/src/MC/fix_bond_create_angle.h
+++ b/src/MC/fix_bond_create_angle.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MC/fix_bond_swap.cpp b/src/MC/fix_bond_swap.cpp
index 59fabc8ffe..00a6473d3a 100644
--- a/src/MC/fix_bond_swap.cpp
+++ b/src/MC/fix_bond_swap.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MC/fix_bond_swap.h b/src/MC/fix_bond_swap.h
index 43cdfb74c0..6d98816f91 100644
--- a/src/MC/fix_bond_swap.h
+++ b/src/MC/fix_bond_swap.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MC/fix_charge_regulation.cpp b/src/MC/fix_charge_regulation.cpp
index 81f722bb6c..6431686422 100644
--- a/src/MC/fix_charge_regulation.cpp
+++ b/src/MC/fix_charge_regulation.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MC/fix_charge_regulation.h b/src/MC/fix_charge_regulation.h
index 21634ec95a..c81af6f3bc 100644
--- a/src/MC/fix_charge_regulation.h
+++ b/src/MC/fix_charge_regulation.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp
index 835d049bc6..e811bc6217 100644
--- a/src/MC/fix_gcmc.cpp
+++ b/src/MC/fix_gcmc.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MC/fix_gcmc.h b/src/MC/fix_gcmc.h
index d945b82346..84d899edf0 100644
--- a/src/MC/fix_gcmc.h
+++ b/src/MC/fix_gcmc.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MC/fix_mol_swap.cpp b/src/MC/fix_mol_swap.cpp
index c23ceb7d36..f6e421fa66 100644
--- a/src/MC/fix_mol_swap.cpp
+++ b/src/MC/fix_mol_swap.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MC/fix_mol_swap.h b/src/MC/fix_mol_swap.h
index cf9f34c112..dac4798ca5 100644
--- a/src/MC/fix_mol_swap.h
+++ b/src/MC/fix_mol_swap.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MC/fix_tfmc.cpp b/src/MC/fix_tfmc.cpp
index 84371b9f2b..614ca56a53 100644
--- a/src/MC/fix_tfmc.cpp
+++ b/src/MC/fix_tfmc.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MC/fix_tfmc.h b/src/MC/fix_tfmc.h
index 3fb4177e9e..331acbad4e 100644
--- a/src/MC/fix_tfmc.h
+++ b/src/MC/fix_tfmc.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MC/fix_widom.cpp b/src/MC/fix_widom.cpp
index 0a20e7adf3..38e468df76 100644
--- a/src/MC/fix_widom.cpp
+++ b/src/MC/fix_widom.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MC/fix_widom.h b/src/MC/fix_widom.h
index dd388ec8e5..0e331078ee 100644
--- a/src/MC/fix_widom.h
+++ b/src/MC/fix_widom.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MC/pair_dsmc.cpp b/src/MC/pair_dsmc.cpp
index 8a0918e2e0..4773ac7653 100644
--- a/src/MC/pair_dsmc.cpp
+++ b/src/MC/pair_dsmc.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MC/pair_dsmc.h b/src/MC/pair_dsmc.h
index 71dd93e0f5..4f2d6545b1 100644
--- a/src/MC/pair_dsmc.h
+++ b/src/MC/pair_dsmc.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MDI/fix_mdi_aimd.cpp b/src/MDI/fix_mdi_aimd.cpp
index c878d183d3..241da43f62 100644
--- a/src/MDI/fix_mdi_aimd.cpp
+++ b/src/MDI/fix_mdi_aimd.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MDI/fix_mdi_aimd.h b/src/MDI/fix_mdi_aimd.h
index cdb7977c37..c5ff682a75 100644
--- a/src/MDI/fix_mdi_aimd.h
+++ b/src/MDI/fix_mdi_aimd.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MDI/fix_mdi_engine.cpp b/src/MDI/fix_mdi_engine.cpp
index e68b9b54b4..0c70678add 100644
--- a/src/MDI/fix_mdi_engine.cpp
+++ b/src/MDI/fix_mdi_engine.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MDI/fix_mdi_engine.h b/src/MDI/fix_mdi_engine.h
index 7dd8a724f2..42755abdb1 100644
--- a/src/MDI/fix_mdi_engine.h
+++ b/src/MDI/fix_mdi_engine.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MDI/library_mdi.cpp b/src/MDI/library_mdi.cpp
index ad2e995b4c..4f931e90a1 100644
--- a/src/MDI/library_mdi.cpp
+++ b/src/MDI/library_mdi.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MDI/library_mdi.h b/src/MDI/library_mdi.h
index 1928244dd8..f6b325572e 100644
--- a/src/MDI/library_mdi.h
+++ b/src/MDI/library_mdi.h
@@ -1,7 +1,7 @@
 /* -*- c -*- ------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MDI/mdi_command.cpp b/src/MDI/mdi_command.cpp
index 65e47e197a..6f21eb4eab 100644
--- a/src/MDI/mdi_command.cpp
+++ b/src/MDI/mdi_command.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MDI/mdi_command.h b/src/MDI/mdi_command.h
index 1bd2c7df6c..88e1901ab1 100644
--- a/src/MDI/mdi_command.h
+++ b/src/MDI/mdi_command.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MDI/mdi_engine.cpp b/src/MDI/mdi_engine.cpp
index f2b96cb69a..1638c8f7fc 100644
--- a/src/MDI/mdi_engine.cpp
+++ b/src/MDI/mdi_engine.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MDI/mdi_engine.h b/src/MDI/mdi_engine.h
index ea840fba02..a5e12b747c 100644
--- a/src/MDI/mdi_engine.h
+++ b/src/MDI/mdi_engine.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MDI/mdi_plugin.cpp b/src/MDI/mdi_plugin.cpp
index 3c8e38481d..6677eab702 100644
--- a/src/MDI/mdi_plugin.cpp
+++ b/src/MDI/mdi_plugin.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MDI/mdi_plugin.h b/src/MDI/mdi_plugin.h
index d5fc81f050..fadb720146 100644
--- a/src/MDI/mdi_plugin.h
+++ b/src/MDI/mdi_plugin.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MEAM/meam.h b/src/MEAM/meam.h
index 237ffed8aa..539eeb9ef9 100644
--- a/src/MEAM/meam.h
+++ b/src/MEAM/meam.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MEAM/meam_dens_final.cpp b/src/MEAM/meam_dens_final.cpp
index e4df007230..cf964a4724 100644
--- a/src/MEAM/meam_dens_final.cpp
+++ b/src/MEAM/meam_dens_final.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MEAM/meam_dens_init.cpp b/src/MEAM/meam_dens_init.cpp
index f6de79de53..b60e1a7a17 100644
--- a/src/MEAM/meam_dens_init.cpp
+++ b/src/MEAM/meam_dens_init.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MEAM/meam_force.cpp b/src/MEAM/meam_force.cpp
index 88b6140f80..acc3d5672a 100644
--- a/src/MEAM/meam_force.cpp
+++ b/src/MEAM/meam_force.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MEAM/meam_funcs.cpp b/src/MEAM/meam_funcs.cpp
index d7fb514591..611736e39b 100644
--- a/src/MEAM/meam_funcs.cpp
+++ b/src/MEAM/meam_funcs.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MEAM/meam_impl.cpp b/src/MEAM/meam_impl.cpp
index 499a2b1520..0ce0cde2a7 100644
--- a/src/MEAM/meam_impl.cpp
+++ b/src/MEAM/meam_impl.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MEAM/meam_setup_done.cpp b/src/MEAM/meam_setup_done.cpp
index 1d7598d2c0..1c55efbd99 100644
--- a/src/MEAM/meam_setup_done.cpp
+++ b/src/MEAM/meam_setup_done.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MEAM/meam_setup_global.cpp b/src/MEAM/meam_setup_global.cpp
index a474e579c2..f74262937b 100644
--- a/src/MEAM/meam_setup_global.cpp
+++ b/src/MEAM/meam_setup_global.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MEAM/meam_setup_param.cpp b/src/MEAM/meam_setup_param.cpp
index 5612936c20..32634004c2 100644
--- a/src/MEAM/meam_setup_param.cpp
+++ b/src/MEAM/meam_setup_param.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MEAM/pair_meam.cpp b/src/MEAM/pair_meam.cpp
index a73fb0630b..bdc2c39d32 100644
--- a/src/MEAM/pair_meam.cpp
+++ b/src/MEAM/pair_meam.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MEAM/pair_meam.h b/src/MEAM/pair_meam.h
index eea3893309..7c34e6dcd8 100644
--- a/src/MEAM/pair_meam.h
+++ b/src/MEAM/pair_meam.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MESONT/atom_vec_mesont.cpp b/src/MESONT/atom_vec_mesont.cpp
index e3d03ff3e1..23cb4b8146 100644
--- a/src/MESONT/atom_vec_mesont.cpp
+++ b/src/MESONT/atom_vec_mesont.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MESONT/atom_vec_mesont.h b/src/MESONT/atom_vec_mesont.h
index 25f2a9d243..3df40dc376 100644
--- a/src/MESONT/atom_vec_mesont.h
+++ b/src/MESONT/atom_vec_mesont.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MESONT/compute_mesont.cpp b/src/MESONT/compute_mesont.cpp
index 3c31cdc84d..a2831e5d7a 100644
--- a/src/MESONT/compute_mesont.cpp
+++ b/src/MESONT/compute_mesont.cpp
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MESONT/compute_mesont.h b/src/MESONT/compute_mesont.h
index b8b08f1b78..893d61a990 100644
--- a/src/MESONT/compute_mesont.h
+++ b/src/MESONT/compute_mesont.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MESONT/export_mesont.h b/src/MESONT/export_mesont.h
index 2438dd98dc..92ce1acf95 100644
--- a/src/MESONT/export_mesont.h
+++ b/src/MESONT/export_mesont.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index 11391e71bb..2c47c55213 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MESONT/pair_mesocnt.h b/src/MESONT/pair_mesocnt.h
index 36e6728d7a..5c93d7eed8 100644
--- a/src/MESONT/pair_mesocnt.h
+++ b/src/MESONT/pair_mesocnt.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MESONT/pair_mesont_tpm.cpp b/src/MESONT/pair_mesont_tpm.cpp
index 0c1ef1939a..39582f3e6a 100644
--- a/src/MESONT/pair_mesont_tpm.cpp
+++ b/src/MESONT/pair_mesont_tpm.cpp
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MESONT/pair_mesont_tpm.h b/src/MESONT/pair_mesont_tpm.h
index 86cd245d20..a83e124b56 100644
--- a/src/MESONT/pair_mesont_tpm.h
+++ b/src/MESONT/pair_mesont_tpm.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MGPT/mgpt_bgmul_7.c.h b/src/MGPT/mgpt_bgmul_7.c.h
index ababcdab84..c7e3a475a0 100644
--- a/src/MGPT/mgpt_bgmul_7.c.h
+++ b/src/MGPT/mgpt_bgmul_7.c.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MGPT/mgpt_linalg.cpp b/src/MGPT/mgpt_linalg.cpp
index d0ea59d447..1af2826897 100644
--- a/src/MGPT/mgpt_linalg.cpp
+++ b/src/MGPT/mgpt_linalg.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MGPT/mgpt_linalg.h b/src/MGPT/mgpt_linalg.h
index 5b93885f4e..9f76361523 100644
--- a/src/MGPT/mgpt_linalg.h
+++ b/src/MGPT/mgpt_linalg.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MGPT/mgpt_mmul3_538.c.h b/src/MGPT/mgpt_mmul3_538.c.h
index 7e701933a0..31256a27a1 100644
--- a/src/MGPT/mgpt_mmul3_538.c.h
+++ b/src/MGPT/mgpt_mmul3_538.c.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MGPT/mgpt_mmul3_748.c.h b/src/MGPT/mgpt_mmul3_748.c.h
index 24e3fc9082..82d8e57081 100644
--- a/src/MGPT/mgpt_mmul3_748.c.h
+++ b/src/MGPT/mgpt_mmul3_748.c.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MGPT/mgpt_mmul3d_526.c.h b/src/MGPT/mgpt_mmul3d_526.c.h
index ea3f28b2ff..eb4e717641 100644
--- a/src/MGPT/mgpt_mmul3d_526.c.h
+++ b/src/MGPT/mgpt_mmul3d_526.c.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MGPT/mgpt_mmul3d_744.c.h b/src/MGPT/mgpt_mmul3d_744.c.h
index 91877e9c32..f0c90fa20b 100644
--- a/src/MGPT/mgpt_mmul3d_744.c.h
+++ b/src/MGPT/mgpt_mmul3d_744.c.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MGPT/mgpt_mmul_bg_552.c.h b/src/MGPT/mgpt_mmul_bg_552.c.h
index 5597d34d73..87e4f4e557 100644
--- a/src/MGPT/mgpt_mmul_bg_552.c.h
+++ b/src/MGPT/mgpt_mmul_bg_552.c.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MGPT/mgpt_mmul_bg_722.c.h b/src/MGPT/mgpt_mmul_bg_722.c.h
index 1a18fb70f5..63520a1968 100644
--- a/src/MGPT/mgpt_mmul_bg_722.c.h
+++ b/src/MGPT/mgpt_mmul_bg_722.c.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MGPT/mgpt_mmul_bgq_n5_lda8_2x8.c.h b/src/MGPT/mgpt_mmul_bgq_n5_lda8_2x8.c.h
index 6cec7f7d28..c60f88efd5 100644
--- a/src/MGPT/mgpt_mmul_bgq_n5_lda8_2x8.c.h
+++ b/src/MGPT/mgpt_mmul_bgq_n5_lda8_2x8.c.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MGPT/mgpt_mmul_bgq_n7_lda8_4x8.c.h b/src/MGPT/mgpt_mmul_bgq_n7_lda8_4x8.c.h
index ccbbca5884..fea6024801 100644
--- a/src/MGPT/mgpt_mmul_bgq_n7_lda8_4x8.c.h
+++ b/src/MGPT/mgpt_mmul_bgq_n7_lda8_4x8.c.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MGPT/mgpt_readpot.cpp b/src/MGPT/mgpt_readpot.cpp
index dd196142f5..ab25a9e190 100644
--- a/src/MGPT/mgpt_readpot.cpp
+++ b/src/MGPT/mgpt_readpot.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MGPT/mgpt_readpot.h b/src/MGPT/mgpt_readpot.h
index 89b59aa243..0a80f55557 100644
--- a/src/MGPT/mgpt_readpot.h
+++ b/src/MGPT/mgpt_readpot.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MGPT/mgpt_splinetab.cpp b/src/MGPT/mgpt_splinetab.cpp
index fd6d4541c2..5bc81c0018 100644
--- a/src/MGPT/mgpt_splinetab.cpp
+++ b/src/MGPT/mgpt_splinetab.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MGPT/mgpt_splinetab.h b/src/MGPT/mgpt_splinetab.h
index 81049338a1..6b393df7a8 100644
--- a/src/MGPT/mgpt_splinetab.h
+++ b/src/MGPT/mgpt_splinetab.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MGPT/mgpt_ttr_5022.c.h b/src/MGPT/mgpt_ttr_5022.c.h
index a3f365788d..314e1387c4 100644
--- a/src/MGPT/mgpt_ttr_5022.c.h
+++ b/src/MGPT/mgpt_ttr_5022.c.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MGPT/mgpt_ttr_5042.c.h b/src/MGPT/mgpt_ttr_5042.c.h
index 0cdb8b5be1..f7f44ff9b1 100644
--- a/src/MGPT/mgpt_ttr_5042.c.h
+++ b/src/MGPT/mgpt_ttr_5042.c.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MGPT/mgpt_ttr_5123.c.h b/src/MGPT/mgpt_ttr_5123.c.h
index 1124ca35d6..95bcbe1579 100644
--- a/src/MGPT/mgpt_ttr_5123.c.h
+++ b/src/MGPT/mgpt_ttr_5123.c.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MGPT/mgpt_ttr_5141.c.h b/src/MGPT/mgpt_ttr_5141.c.h
index 5200a9a2b1..33d9efd265 100644
--- a/src/MGPT/mgpt_ttr_5141.c.h
+++ b/src/MGPT/mgpt_ttr_5141.c.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MGPT/mgpt_ttr_7022.c.h b/src/MGPT/mgpt_ttr_7022.c.h
index 75ed1283cd..a895e5e4f7 100644
--- a/src/MGPT/mgpt_ttr_7022.c.h
+++ b/src/MGPT/mgpt_ttr_7022.c.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MGPT/mgpt_ttr_7042.c.h b/src/MGPT/mgpt_ttr_7042.c.h
index 8a6ee14fdc..0957a0e459 100644
--- a/src/MGPT/mgpt_ttr_7042.c.h
+++ b/src/MGPT/mgpt_ttr_7042.c.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MGPT/mgpt_ttr_7123.c.h b/src/MGPT/mgpt_ttr_7123.c.h
index 68fe692ade..9072739f65 100644
--- a/src/MGPT/mgpt_ttr_7123.c.h
+++ b/src/MGPT/mgpt_ttr_7123.c.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MGPT/mgpt_ttr_7141.c.h b/src/MGPT/mgpt_ttr_7141.c.h
index 9e72d0bd1f..707fcf5217 100644
--- a/src/MGPT/mgpt_ttr_7141.c.h
+++ b/src/MGPT/mgpt_ttr_7141.c.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MGPT/pair_mgpt.cpp b/src/MGPT/pair_mgpt.cpp
index 8d6831c58f..5c4b889f8a 100644
--- a/src/MGPT/pair_mgpt.cpp
+++ b/src/MGPT/pair_mgpt.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MGPT/pair_mgpt.h b/src/MGPT/pair_mgpt.h
index 355a17522b..409643c059 100644
--- a/src/MGPT/pair_mgpt.h
+++ b/src/MGPT/pair_mgpt.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MISC/bond_special.cpp b/src/MISC/bond_special.cpp
index c7009742e0..d0c6652672 100644
--- a/src/MISC/bond_special.cpp
+++ b/src/MISC/bond_special.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MISC/bond_special.h b/src/MISC/bond_special.h
index b7c4d2eebe..f0e2c28646 100644
--- a/src/MISC/bond_special.h
+++ b/src/MISC/bond_special.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MISC/compute_viscosity_cos.cpp b/src/MISC/compute_viscosity_cos.cpp
index e4ed1e5392..274c4f294e 100644
--- a/src/MISC/compute_viscosity_cos.cpp
+++ b/src/MISC/compute_viscosity_cos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MISC/compute_viscosity_cos.h b/src/MISC/compute_viscosity_cos.h
index 8453de6f01..467c444aaf 100644
--- a/src/MISC/compute_viscosity_cos.h
+++ b/src/MISC/compute_viscosity_cos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MISC/fix_accelerate_cos.cpp b/src/MISC/fix_accelerate_cos.cpp
index 72a148a27e..4bb5a21e79 100644
--- a/src/MISC/fix_accelerate_cos.cpp
+++ b/src/MISC/fix_accelerate_cos.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MISC/fix_accelerate_cos.h b/src/MISC/fix_accelerate_cos.h
index 343f815f9d..dbabfcf660 100644
--- a/src/MISC/fix_accelerate_cos.h
+++ b/src/MISC/fix_accelerate_cos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MISC/fix_imd.cpp b/src/MISC/fix_imd.cpp
index 33a7aa5d2b..7438ccf60a 100644
--- a/src/MISC/fix_imd.cpp
+++ b/src/MISC/fix_imd.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MISC/fix_imd.h b/src/MISC/fix_imd.h
index 314b629ac1..2312540e66 100644
--- a/src/MISC/fix_imd.h
+++ b/src/MISC/fix_imd.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MISC/fix_ipi.cpp b/src/MISC/fix_ipi.cpp
index 65e431146e..c84607d0af 100644
--- a/src/MISC/fix_ipi.cpp
+++ b/src/MISC/fix_ipi.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MISC/fix_ipi.h b/src/MISC/fix_ipi.h
index 07d1c729a9..de954c8578 100644
--- a/src/MISC/fix_ipi.h
+++ b/src/MISC/fix_ipi.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MISC/fix_srp.cpp b/src/MISC/fix_srp.cpp
index 1fb15aafd3..599fd239fd 100644
--- a/src/MISC/fix_srp.cpp
+++ b/src/MISC/fix_srp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MISC/fix_srp.h b/src/MISC/fix_srp.h
index d0e2da1483..51c0952d21 100644
--- a/src/MISC/fix_srp.h
+++ b/src/MISC/fix_srp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MISC/pair_agni.cpp b/src/MISC/pair_agni.cpp
index 46cc630f2d..97f0fba672 100644
--- a/src/MISC/pair_agni.cpp
+++ b/src/MISC/pair_agni.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MISC/pair_agni.h b/src/MISC/pair_agni.h
index 9f416ec292..2d2bacf63f 100644
--- a/src/MISC/pair_agni.h
+++ b/src/MISC/pair_agni.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MISC/pair_list.cpp b/src/MISC/pair_list.cpp
index f6ac2e3190..42c2842c76 100644
--- a/src/MISC/pair_list.cpp
+++ b/src/MISC/pair_list.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MISC/pair_list.h b/src/MISC/pair_list.h
index 2828a08547..5ab1b68121 100644
--- a/src/MISC/pair_list.h
+++ b/src/MISC/pair_list.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MISC/pair_srp.cpp b/src/MISC/pair_srp.cpp
index 3667d0a2c2..2160a1ae1f 100644
--- a/src/MISC/pair_srp.cpp
+++ b/src/MISC/pair_srp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MISC/pair_srp.h b/src/MISC/pair_srp.h
index 03e7248d69..54a59b05a0 100644
--- a/src/MISC/pair_srp.h
+++ b/src/MISC/pair_srp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MISC/pair_tracker.cpp b/src/MISC/pair_tracker.cpp
index df49811a10..1026bfaa07 100644
--- a/src/MISC/pair_tracker.cpp
+++ b/src/MISC/pair_tracker.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MISC/pair_tracker.h b/src/MISC/pair_tracker.h
index e483590883..47128b8073 100644
--- a/src/MISC/pair_tracker.h
+++ b/src/MISC/pair_tracker.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-HDNNP/pair_hdnnp.cpp b/src/ML-HDNNP/pair_hdnnp.cpp
index eb79a396b2..fd8222f0b3 100644
--- a/src/ML-HDNNP/pair_hdnnp.cpp
+++ b/src/ML-HDNNP/pair_hdnnp.cpp
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-HDNNP/pair_hdnnp.h b/src/ML-HDNNP/pair_hdnnp.h
index e186e29785..feea0ab6f3 100644
--- a/src/ML-HDNNP/pair_hdnnp.h
+++ b/src/ML-HDNNP/pair_hdnnp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-IAP/compute_mliap.cpp b/src/ML-IAP/compute_mliap.cpp
index f7f5e5bb15..2c025f025a 100644
--- a/src/ML-IAP/compute_mliap.cpp
+++ b/src/ML-IAP/compute_mliap.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-IAP/compute_mliap.h b/src/ML-IAP/compute_mliap.h
index 05e0b33d2f..6e4774020e 100644
--- a/src/ML-IAP/compute_mliap.h
+++ b/src/ML-IAP/compute_mliap.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-IAP/mliap_data.cpp b/src/ML-IAP/mliap_data.cpp
index e96e87ba11..e89264fcef 100644
--- a/src/ML-IAP/mliap_data.cpp
+++ b/src/ML-IAP/mliap_data.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-IAP/mliap_data.h b/src/ML-IAP/mliap_data.h
index 258261fa1a..3dba021316 100644
--- a/src/ML-IAP/mliap_data.h
+++ b/src/ML-IAP/mliap_data.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-IAP/mliap_descriptor.cpp b/src/ML-IAP/mliap_descriptor.cpp
index ff8cfb43a9..c675381ed3 100644
--- a/src/ML-IAP/mliap_descriptor.cpp
+++ b/src/ML-IAP/mliap_descriptor.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-IAP/mliap_descriptor.h b/src/ML-IAP/mliap_descriptor.h
index 156f8d1e92..9674164301 100644
--- a/src/ML-IAP/mliap_descriptor.h
+++ b/src/ML-IAP/mliap_descriptor.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-IAP/mliap_descriptor_snap.cpp b/src/ML-IAP/mliap_descriptor_snap.cpp
index fc65ca5207..7b521b065d 100644
--- a/src/ML-IAP/mliap_descriptor_snap.cpp
+++ b/src/ML-IAP/mliap_descriptor_snap.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-IAP/mliap_descriptor_snap.h b/src/ML-IAP/mliap_descriptor_snap.h
index b49ff6d2cc..563036200f 100644
--- a/src/ML-IAP/mliap_descriptor_snap.h
+++ b/src/ML-IAP/mliap_descriptor_snap.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-IAP/mliap_descriptor_so3.cpp b/src/ML-IAP/mliap_descriptor_so3.cpp
index 9d3a8052ea..dbf383917f 100644
--- a/src/ML-IAP/mliap_descriptor_so3.cpp
+++ b/src/ML-IAP/mliap_descriptor_so3.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-IAP/mliap_descriptor_so3.h b/src/ML-IAP/mliap_descriptor_so3.h
index df10837121..8f55374888 100644
--- a/src/ML-IAP/mliap_descriptor_so3.h
+++ b/src/ML-IAP/mliap_descriptor_so3.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-IAP/mliap_model.cpp b/src/ML-IAP/mliap_model.cpp
index d998cc4973..a93090d364 100644
--- a/src/ML-IAP/mliap_model.cpp
+++ b/src/ML-IAP/mliap_model.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-IAP/mliap_model.h b/src/ML-IAP/mliap_model.h
index bc38b8b58d..f2a6f4a998 100644
--- a/src/ML-IAP/mliap_model.h
+++ b/src/ML-IAP/mliap_model.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-IAP/mliap_model_linear.cpp b/src/ML-IAP/mliap_model_linear.cpp
index 066a19816f..e966afd4af 100644
--- a/src/ML-IAP/mliap_model_linear.cpp
+++ b/src/ML-IAP/mliap_model_linear.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-IAP/mliap_model_linear.h b/src/ML-IAP/mliap_model_linear.h
index cd22ca8d7d..27ad5f009d 100644
--- a/src/ML-IAP/mliap_model_linear.h
+++ b/src/ML-IAP/mliap_model_linear.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-IAP/mliap_model_nn.cpp b/src/ML-IAP/mliap_model_nn.cpp
index c64fae2a1f..6c039f9a07 100644
--- a/src/ML-IAP/mliap_model_nn.cpp
+++ b/src/ML-IAP/mliap_model_nn.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-IAP/mliap_model_nn.h b/src/ML-IAP/mliap_model_nn.h
index f2e43bccc8..db9933ec4e 100644
--- a/src/ML-IAP/mliap_model_nn.h
+++ b/src/ML-IAP/mliap_model_nn.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-IAP/mliap_model_python.cpp b/src/ML-IAP/mliap_model_python.cpp
index 8f88fb319d..3b633cb849 100644
--- a/src/ML-IAP/mliap_model_python.cpp
+++ b/src/ML-IAP/mliap_model_python.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-IAP/mliap_model_python.h b/src/ML-IAP/mliap_model_python.h
index 4243c67332..f87f12f42c 100644
--- a/src/ML-IAP/mliap_model_python.h
+++ b/src/ML-IAP/mliap_model_python.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-IAP/mliap_model_quadratic.cpp b/src/ML-IAP/mliap_model_quadratic.cpp
index 10507adc91..e6ad3955cb 100644
--- a/src/ML-IAP/mliap_model_quadratic.cpp
+++ b/src/ML-IAP/mliap_model_quadratic.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-IAP/mliap_model_quadratic.h b/src/ML-IAP/mliap_model_quadratic.h
index 36eab165e4..477bdc2082 100644
--- a/src/ML-IAP/mliap_model_quadratic.h
+++ b/src/ML-IAP/mliap_model_quadratic.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-IAP/mliap_so3.cpp b/src/ML-IAP/mliap_so3.cpp
index 29e436279b..7b9a683253 100644
--- a/src/ML-IAP/mliap_so3.cpp
+++ b/src/ML-IAP/mliap_so3.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-IAP/pair_mliap.cpp b/src/ML-IAP/pair_mliap.cpp
index 179649caff..f12b349b34 100644
--- a/src/ML-IAP/pair_mliap.cpp
+++ b/src/ML-IAP/pair_mliap.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-IAP/pair_mliap.h b/src/ML-IAP/pair_mliap.h
index 902b005041..a8327b11c6 100644
--- a/src/ML-IAP/pair_mliap.h
+++ b/src/ML-IAP/pair_mliap.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-PACE/pair_pace.cpp b/src/ML-PACE/pair_pace.cpp
index 87e580b8d3..d512e64e89 100644
--- a/src/ML-PACE/pair_pace.cpp
+++ b/src/ML-PACE/pair_pace.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-PACE/pair_pace.h b/src/ML-PACE/pair_pace.h
index 1f0cffeb3f..94649ecaab 100644
--- a/src/ML-PACE/pair_pace.h
+++ b/src/ML-PACE/pair_pace.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/ML-QUIP/pair_quip.cpp b/src/ML-QUIP/pair_quip.cpp
index f2879af6c4..aae008f1b2 100644
--- a/src/ML-QUIP/pair_quip.cpp
+++ b/src/ML-QUIP/pair_quip.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-QUIP/pair_quip.h b/src/ML-QUIP/pair_quip.h
index 49a381f5d0..3c0cdabf3b 100644
--- a/src/ML-QUIP/pair_quip.h
+++ b/src/ML-QUIP/pair_quip.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-RANN/pair_rann.cpp b/src/ML-RANN/pair_rann.cpp
index d20a750ff8..2545e5987e 100644
--- a/src/ML-RANN/pair_rann.cpp
+++ b/src/ML-RANN/pair_rann.cpp
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-RANN/pair_rann.h b/src/ML-RANN/pair_rann.h
index bd16187a13..faf628eacb 100644
--- a/src/ML-RANN/pair_rann.h
+++ b/src/ML-RANN/pair_rann.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-RANN/rann_activation.h b/src/ML-RANN/rann_activation.h
index ce2074acda..4534a706a9 100644
--- a/src/ML-RANN/rann_activation.h
+++ b/src/ML-RANN/rann_activation.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-RANN/rann_activation_linear.h b/src/ML-RANN/rann_activation_linear.h
index 8f0d65f35c..6d1802fe05 100644
--- a/src/ML-RANN/rann_activation_linear.h
+++ b/src/ML-RANN/rann_activation_linear.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-RANN/rann_activation_sig_i.h b/src/ML-RANN/rann_activation_sig_i.h
index 01384b2061..8c4d829db8 100644
--- a/src/ML-RANN/rann_activation_sig_i.h
+++ b/src/ML-RANN/rann_activation_sig_i.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-RANN/rann_fingerprint.cpp b/src/ML-RANN/rann_fingerprint.cpp
index 1b6e15466c..7f3305216e 100644
--- a/src/ML-RANN/rann_fingerprint.cpp
+++ b/src/ML-RANN/rann_fingerprint.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-RANN/rann_fingerprint.h b/src/ML-RANN/rann_fingerprint.h
index eb23ea04fb..516a40061c 100644
--- a/src/ML-RANN/rann_fingerprint.h
+++ b/src/ML-RANN/rann_fingerprint.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-RANN/rann_fingerprint_bond.cpp b/src/ML-RANN/rann_fingerprint_bond.cpp
index 48c73757e7..acc3318ba0 100644
--- a/src/ML-RANN/rann_fingerprint_bond.cpp
+++ b/src/ML-RANN/rann_fingerprint_bond.cpp
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-RANN/rann_fingerprint_bond.h b/src/ML-RANN/rann_fingerprint_bond.h
index 2d845f4e6f..99c9250b3f 100644
--- a/src/ML-RANN/rann_fingerprint_bond.h
+++ b/src/ML-RANN/rann_fingerprint_bond.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-RANN/rann_fingerprint_bondscreened.cpp b/src/ML-RANN/rann_fingerprint_bondscreened.cpp
index 6f65ca6454..8dcc2e4389 100644
--- a/src/ML-RANN/rann_fingerprint_bondscreened.cpp
+++ b/src/ML-RANN/rann_fingerprint_bondscreened.cpp
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-RANN/rann_fingerprint_bondscreened.h b/src/ML-RANN/rann_fingerprint_bondscreened.h
index 104c2b0bb8..d6acb1ebbd 100644
--- a/src/ML-RANN/rann_fingerprint_bondscreened.h
+++ b/src/ML-RANN/rann_fingerprint_bondscreened.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-RANN/rann_fingerprint_bondscreenedspin.cpp b/src/ML-RANN/rann_fingerprint_bondscreenedspin.cpp
index 1dcf8872d2..cbd3b2a6dc 100644
--- a/src/ML-RANN/rann_fingerprint_bondscreenedspin.cpp
+++ b/src/ML-RANN/rann_fingerprint_bondscreenedspin.cpp
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-RANN/rann_fingerprint_bondscreenedspin.h b/src/ML-RANN/rann_fingerprint_bondscreenedspin.h
index 227938a668..07735a4639 100644
--- a/src/ML-RANN/rann_fingerprint_bondscreenedspin.h
+++ b/src/ML-RANN/rann_fingerprint_bondscreenedspin.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-RANN/rann_fingerprint_bondspin.cpp b/src/ML-RANN/rann_fingerprint_bondspin.cpp
index 76c4c016ac..1ccdf8ff62 100644
--- a/src/ML-RANN/rann_fingerprint_bondspin.cpp
+++ b/src/ML-RANN/rann_fingerprint_bondspin.cpp
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-RANN/rann_fingerprint_bondspin.h b/src/ML-RANN/rann_fingerprint_bondspin.h
index daa873a494..28e170bdbe 100644
--- a/src/ML-RANN/rann_fingerprint_bondspin.h
+++ b/src/ML-RANN/rann_fingerprint_bondspin.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-RANN/rann_fingerprint_radial.cpp b/src/ML-RANN/rann_fingerprint_radial.cpp
index f5b381f1f1..e6936c5ee7 100644
--- a/src/ML-RANN/rann_fingerprint_radial.cpp
+++ b/src/ML-RANN/rann_fingerprint_radial.cpp
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-RANN/rann_fingerprint_radial.h b/src/ML-RANN/rann_fingerprint_radial.h
index c2cdd01c07..296a73681d 100644
--- a/src/ML-RANN/rann_fingerprint_radial.h
+++ b/src/ML-RANN/rann_fingerprint_radial.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-RANN/rann_fingerprint_radialscreened.cpp b/src/ML-RANN/rann_fingerprint_radialscreened.cpp
index b8af308389..959078dae7 100644
--- a/src/ML-RANN/rann_fingerprint_radialscreened.cpp
+++ b/src/ML-RANN/rann_fingerprint_radialscreened.cpp
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-RANN/rann_fingerprint_radialscreened.h b/src/ML-RANN/rann_fingerprint_radialscreened.h
index 885b15dee1..fd83540f08 100644
--- a/src/ML-RANN/rann_fingerprint_radialscreened.h
+++ b/src/ML-RANN/rann_fingerprint_radialscreened.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-RANN/rann_fingerprint_radialscreenedspin.cpp b/src/ML-RANN/rann_fingerprint_radialscreenedspin.cpp
index de28610c8b..97487b3466 100644
--- a/src/ML-RANN/rann_fingerprint_radialscreenedspin.cpp
+++ b/src/ML-RANN/rann_fingerprint_radialscreenedspin.cpp
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-RANN/rann_fingerprint_radialscreenedspin.h b/src/ML-RANN/rann_fingerprint_radialscreenedspin.h
index 38f6ae5c6d..2ae2a1d1c3 100644
--- a/src/ML-RANN/rann_fingerprint_radialscreenedspin.h
+++ b/src/ML-RANN/rann_fingerprint_radialscreenedspin.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-RANN/rann_fingerprint_radialspin.cpp b/src/ML-RANN/rann_fingerprint_radialspin.cpp
index e7a4ef449e..2e98e5ff3c 100644
--- a/src/ML-RANN/rann_fingerprint_radialspin.cpp
+++ b/src/ML-RANN/rann_fingerprint_radialspin.cpp
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-RANN/rann_fingerprint_radialspin.h b/src/ML-RANN/rann_fingerprint_radialspin.h
index 778c479481..50b5b0be56 100644
--- a/src/ML-RANN/rann_fingerprint_radialspin.h
+++ b/src/ML-RANN/rann_fingerprint_radialspin.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-SNAP/compute_sna_atom.cpp b/src/ML-SNAP/compute_sna_atom.cpp
index 5f24ebeaa6..626c5f5563 100644
--- a/src/ML-SNAP/compute_sna_atom.cpp
+++ b/src/ML-SNAP/compute_sna_atom.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-SNAP/compute_sna_atom.h b/src/ML-SNAP/compute_sna_atom.h
index 7d1ebfa2f8..2682d134ef 100644
--- a/src/ML-SNAP/compute_sna_atom.h
+++ b/src/ML-SNAP/compute_sna_atom.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-SNAP/compute_snad_atom.cpp b/src/ML-SNAP/compute_snad_atom.cpp
index 838d8a85c9..8a868ab622 100644
--- a/src/ML-SNAP/compute_snad_atom.cpp
+++ b/src/ML-SNAP/compute_snad_atom.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-SNAP/compute_snad_atom.h b/src/ML-SNAP/compute_snad_atom.h
index 0cdb075daf..69a8ae43d2 100644
--- a/src/ML-SNAP/compute_snad_atom.h
+++ b/src/ML-SNAP/compute_snad_atom.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-SNAP/compute_snap.cpp b/src/ML-SNAP/compute_snap.cpp
index 83f56e338c..1de5ef1e98 100644
--- a/src/ML-SNAP/compute_snap.cpp
+++ b/src/ML-SNAP/compute_snap.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-SNAP/compute_snap.h b/src/ML-SNAP/compute_snap.h
index bc0670e2c7..7b87441145 100644
--- a/src/ML-SNAP/compute_snap.h
+++ b/src/ML-SNAP/compute_snap.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-SNAP/compute_snav_atom.cpp b/src/ML-SNAP/compute_snav_atom.cpp
index 0baa4bc110..fbe8d90634 100644
--- a/src/ML-SNAP/compute_snav_atom.cpp
+++ b/src/ML-SNAP/compute_snav_atom.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-SNAP/compute_snav_atom.h b/src/ML-SNAP/compute_snav_atom.h
index 1eb84d8df7..1d672db242 100644
--- a/src/ML-SNAP/compute_snav_atom.h
+++ b/src/ML-SNAP/compute_snav_atom.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-SNAP/pair_snap.cpp b/src/ML-SNAP/pair_snap.cpp
index 7c6e0a8b5d..7e0d75cde4 100644
--- a/src/ML-SNAP/pair_snap.cpp
+++ b/src/ML-SNAP/pair_snap.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-SNAP/pair_snap.h b/src/ML-SNAP/pair_snap.h
index fc7c41a6ce..c031875b3b 100644
--- a/src/ML-SNAP/pair_snap.h
+++ b/src/ML-SNAP/pair_snap.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-SNAP/sna.cpp b/src/ML-SNAP/sna.cpp
index 33937b9c45..252ef76edf 100644
--- a/src/ML-SNAP/sna.cpp
+++ b/src/ML-SNAP/sna.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ML-SNAP/sna.h b/src/ML-SNAP/sna.h
index d35d7bd4fd..c36286686c 100644
--- a/src/ML-SNAP/sna.h
+++ b/src/ML-SNAP/sna.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- -------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOFFF/angle_class2_p6.cpp b/src/MOFFF/angle_class2_p6.cpp
index e72f9f34fc..bfa6a068f5 100644
--- a/src/MOFFF/angle_class2_p6.cpp
+++ b/src/MOFFF/angle_class2_p6.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOFFF/angle_class2_p6.h b/src/MOFFF/angle_class2_p6.h
index eb1a11e22c..13c164e9be 100644
--- a/src/MOFFF/angle_class2_p6.h
+++ b/src/MOFFF/angle_class2_p6.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOFFF/angle_cosine_buck6d.cpp b/src/MOFFF/angle_cosine_buck6d.cpp
index 6fc4fbd123..fc2a78eae1 100644
--- a/src/MOFFF/angle_cosine_buck6d.cpp
+++ b/src/MOFFF/angle_cosine_buck6d.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOFFF/angle_cosine_buck6d.h b/src/MOFFF/angle_cosine_buck6d.h
index 9d14e2d556..4821d4c1c9 100644
--- a/src/MOFFF/angle_cosine_buck6d.h
+++ b/src/MOFFF/angle_cosine_buck6d.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOFFF/improper_inversion_harmonic.cpp b/src/MOFFF/improper_inversion_harmonic.cpp
index 12494c805a..50ec3b0737 100644
--- a/src/MOFFF/improper_inversion_harmonic.cpp
+++ b/src/MOFFF/improper_inversion_harmonic.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOFFF/improper_inversion_harmonic.h b/src/MOFFF/improper_inversion_harmonic.h
index e3bf1a0bc5..2ad1bceba1 100644
--- a/src/MOFFF/improper_inversion_harmonic.h
+++ b/src/MOFFF/improper_inversion_harmonic.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOFFF/pair_buck6d_coul_gauss_dsf.cpp b/src/MOFFF/pair_buck6d_coul_gauss_dsf.cpp
index 6f7d50ebdd..71a6e7facf 100644
--- a/src/MOFFF/pair_buck6d_coul_gauss_dsf.cpp
+++ b/src/MOFFF/pair_buck6d_coul_gauss_dsf.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOFFF/pair_buck6d_coul_gauss_dsf.h b/src/MOFFF/pair_buck6d_coul_gauss_dsf.h
index bbedaadf2e..70da8db40e 100644
--- a/src/MOFFF/pair_buck6d_coul_gauss_dsf.h
+++ b/src/MOFFF/pair_buck6d_coul_gauss_dsf.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOFFF/pair_buck6d_coul_gauss_long.cpp b/src/MOFFF/pair_buck6d_coul_gauss_long.cpp
index 946aeb4635..cd4431276e 100644
--- a/src/MOFFF/pair_buck6d_coul_gauss_long.cpp
+++ b/src/MOFFF/pair_buck6d_coul_gauss_long.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOFFF/pair_buck6d_coul_gauss_long.h b/src/MOFFF/pair_buck6d_coul_gauss_long.h
index 621269b862..d861649550 100644
--- a/src/MOFFF/pair_buck6d_coul_gauss_long.h
+++ b/src/MOFFF/pair_buck6d_coul_gauss_long.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/angle_charmm.cpp b/src/MOLECULE/angle_charmm.cpp
index 5690c1738b..1b66260c55 100644
--- a/src/MOLECULE/angle_charmm.cpp
+++ b/src/MOLECULE/angle_charmm.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/angle_charmm.h b/src/MOLECULE/angle_charmm.h
index dcfcbd001a..2a77ac7864 100644
--- a/src/MOLECULE/angle_charmm.h
+++ b/src/MOLECULE/angle_charmm.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/angle_cosine.cpp b/src/MOLECULE/angle_cosine.cpp
index 7ef81ef808..b547345b1f 100644
--- a/src/MOLECULE/angle_cosine.cpp
+++ b/src/MOLECULE/angle_cosine.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/angle_cosine.h b/src/MOLECULE/angle_cosine.h
index cbfbf47e91..7c493dadb2 100644
--- a/src/MOLECULE/angle_cosine.h
+++ b/src/MOLECULE/angle_cosine.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/angle_cosine_squared.cpp b/src/MOLECULE/angle_cosine_squared.cpp
index 39238463df..c6a9f50e66 100644
--- a/src/MOLECULE/angle_cosine_squared.cpp
+++ b/src/MOLECULE/angle_cosine_squared.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/angle_cosine_squared.h b/src/MOLECULE/angle_cosine_squared.h
index a4529d550b..48cd50ce02 100644
--- a/src/MOLECULE/angle_cosine_squared.h
+++ b/src/MOLECULE/angle_cosine_squared.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/angle_harmonic.cpp b/src/MOLECULE/angle_harmonic.cpp
index aa24fa27b4..ddcf44ff45 100644
--- a/src/MOLECULE/angle_harmonic.cpp
+++ b/src/MOLECULE/angle_harmonic.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/angle_harmonic.h b/src/MOLECULE/angle_harmonic.h
index a27f26c53d..c50df2ab4e 100644
--- a/src/MOLECULE/angle_harmonic.h
+++ b/src/MOLECULE/angle_harmonic.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/angle_table.cpp b/src/MOLECULE/angle_table.cpp
index c3959dc898..4a89591612 100644
--- a/src/MOLECULE/angle_table.cpp
+++ b/src/MOLECULE/angle_table.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/angle_table.h b/src/MOLECULE/angle_table.h
index 1917908015..2e991d9d71 100644
--- a/src/MOLECULE/angle_table.h
+++ b/src/MOLECULE/angle_table.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/atom_vec_angle.cpp b/src/MOLECULE/atom_vec_angle.cpp
index 366e1d1a9e..9342f38617 100644
--- a/src/MOLECULE/atom_vec_angle.cpp
+++ b/src/MOLECULE/atom_vec_angle.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/atom_vec_angle.h b/src/MOLECULE/atom_vec_angle.h
index f7b9bc453a..59bca56d82 100644
--- a/src/MOLECULE/atom_vec_angle.h
+++ b/src/MOLECULE/atom_vec_angle.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/atom_vec_bond.cpp b/src/MOLECULE/atom_vec_bond.cpp
index 29a1a0f4e4..98f0eff6fa 100644
--- a/src/MOLECULE/atom_vec_bond.cpp
+++ b/src/MOLECULE/atom_vec_bond.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/atom_vec_bond.h b/src/MOLECULE/atom_vec_bond.h
index 98320dcab4..ab61089227 100644
--- a/src/MOLECULE/atom_vec_bond.h
+++ b/src/MOLECULE/atom_vec_bond.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/atom_vec_full.cpp b/src/MOLECULE/atom_vec_full.cpp
index a78f3616a4..e84abcd119 100644
--- a/src/MOLECULE/atom_vec_full.cpp
+++ b/src/MOLECULE/atom_vec_full.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/atom_vec_full.h b/src/MOLECULE/atom_vec_full.h
index 6acdb6faa9..91e8085f0d 100644
--- a/src/MOLECULE/atom_vec_full.h
+++ b/src/MOLECULE/atom_vec_full.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/atom_vec_molecular.cpp b/src/MOLECULE/atom_vec_molecular.cpp
index 72f094d7c2..a818215e23 100644
--- a/src/MOLECULE/atom_vec_molecular.cpp
+++ b/src/MOLECULE/atom_vec_molecular.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/atom_vec_molecular.h b/src/MOLECULE/atom_vec_molecular.h
index 64e346e61f..8f2bb1dfba 100644
--- a/src/MOLECULE/atom_vec_molecular.h
+++ b/src/MOLECULE/atom_vec_molecular.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/atom_vec_template.cpp b/src/MOLECULE/atom_vec_template.cpp
index 8202ea77f3..2678f44327 100644
--- a/src/MOLECULE/atom_vec_template.cpp
+++ b/src/MOLECULE/atom_vec_template.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/atom_vec_template.h b/src/MOLECULE/atom_vec_template.h
index 7653e12cc9..f812273f0c 100644
--- a/src/MOLECULE/atom_vec_template.h
+++ b/src/MOLECULE/atom_vec_template.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/bond_fene.cpp b/src/MOLECULE/bond_fene.cpp
index 2950d48ca6..0f279fccb6 100644
--- a/src/MOLECULE/bond_fene.cpp
+++ b/src/MOLECULE/bond_fene.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/bond_fene.h b/src/MOLECULE/bond_fene.h
index d205a0ef0f..eb9e981a32 100644
--- a/src/MOLECULE/bond_fene.h
+++ b/src/MOLECULE/bond_fene.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/bond_fene_expand.cpp b/src/MOLECULE/bond_fene_expand.cpp
index 288a0bc320..c7821b1826 100644
--- a/src/MOLECULE/bond_fene_expand.cpp
+++ b/src/MOLECULE/bond_fene_expand.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/bond_fene_expand.h b/src/MOLECULE/bond_fene_expand.h
index 7e88da422c..cdce710ea1 100644
--- a/src/MOLECULE/bond_fene_expand.h
+++ b/src/MOLECULE/bond_fene_expand.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/bond_gromos.cpp b/src/MOLECULE/bond_gromos.cpp
index 4572d2c900..9a7b6d4d6e 100644
--- a/src/MOLECULE/bond_gromos.cpp
+++ b/src/MOLECULE/bond_gromos.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/bond_gromos.h b/src/MOLECULE/bond_gromos.h
index 498e859769..be6a33257c 100644
--- a/src/MOLECULE/bond_gromos.h
+++ b/src/MOLECULE/bond_gromos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/bond_harmonic.cpp b/src/MOLECULE/bond_harmonic.cpp
index a55aa0f976..a1e926abea 100644
--- a/src/MOLECULE/bond_harmonic.cpp
+++ b/src/MOLECULE/bond_harmonic.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/bond_harmonic.h b/src/MOLECULE/bond_harmonic.h
index e089388d30..ec14287c39 100644
--- a/src/MOLECULE/bond_harmonic.h
+++ b/src/MOLECULE/bond_harmonic.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/bond_morse.cpp b/src/MOLECULE/bond_morse.cpp
index 3dd6ed52eb..e9555698da 100644
--- a/src/MOLECULE/bond_morse.cpp
+++ b/src/MOLECULE/bond_morse.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/bond_morse.h b/src/MOLECULE/bond_morse.h
index 8682a6bb13..5515ea023e 100644
--- a/src/MOLECULE/bond_morse.h
+++ b/src/MOLECULE/bond_morse.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/bond_quartic.cpp b/src/MOLECULE/bond_quartic.cpp
index 88effd6a05..60f310ecb7 100644
--- a/src/MOLECULE/bond_quartic.cpp
+++ b/src/MOLECULE/bond_quartic.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/bond_quartic.h b/src/MOLECULE/bond_quartic.h
index fdc9cc8707..af84cefdbf 100644
--- a/src/MOLECULE/bond_quartic.h
+++ b/src/MOLECULE/bond_quartic.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/bond_table.cpp b/src/MOLECULE/bond_table.cpp
index 7af08a4a08..0b9cde32e1 100644
--- a/src/MOLECULE/bond_table.cpp
+++ b/src/MOLECULE/bond_table.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/bond_table.h b/src/MOLECULE/bond_table.h
index 054c3e94bd..18d517719c 100644
--- a/src/MOLECULE/bond_table.h
+++ b/src/MOLECULE/bond_table.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/dihedral_charmm.cpp b/src/MOLECULE/dihedral_charmm.cpp
index bd783316cd..d863c873d4 100644
--- a/src/MOLECULE/dihedral_charmm.cpp
+++ b/src/MOLECULE/dihedral_charmm.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/dihedral_charmm.h b/src/MOLECULE/dihedral_charmm.h
index 1c59ed17e3..71e857d5f0 100644
--- a/src/MOLECULE/dihedral_charmm.h
+++ b/src/MOLECULE/dihedral_charmm.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/dihedral_charmmfsw.cpp b/src/MOLECULE/dihedral_charmmfsw.cpp
index cd94283842..8e6d9b54c4 100644
--- a/src/MOLECULE/dihedral_charmmfsw.cpp
+++ b/src/MOLECULE/dihedral_charmmfsw.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/dihedral_charmmfsw.h b/src/MOLECULE/dihedral_charmmfsw.h
index 2775575362..3930034356 100644
--- a/src/MOLECULE/dihedral_charmmfsw.h
+++ b/src/MOLECULE/dihedral_charmmfsw.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/dihedral_harmonic.cpp b/src/MOLECULE/dihedral_harmonic.cpp
index 3a4d1c9df0..b7dfa17575 100644
--- a/src/MOLECULE/dihedral_harmonic.cpp
+++ b/src/MOLECULE/dihedral_harmonic.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/dihedral_harmonic.h b/src/MOLECULE/dihedral_harmonic.h
index 8535a2019b..ad8d6c6b11 100644
--- a/src/MOLECULE/dihedral_harmonic.h
+++ b/src/MOLECULE/dihedral_harmonic.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/dihedral_multi_harmonic.cpp b/src/MOLECULE/dihedral_multi_harmonic.cpp
index b33a3c2320..11213b59cd 100644
--- a/src/MOLECULE/dihedral_multi_harmonic.cpp
+++ b/src/MOLECULE/dihedral_multi_harmonic.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/dihedral_multi_harmonic.h b/src/MOLECULE/dihedral_multi_harmonic.h
index cbadaaf472..4780028181 100644
--- a/src/MOLECULE/dihedral_multi_harmonic.h
+++ b/src/MOLECULE/dihedral_multi_harmonic.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/dihedral_opls.cpp b/src/MOLECULE/dihedral_opls.cpp
index 7c60cba923..af34cd24db 100644
--- a/src/MOLECULE/dihedral_opls.cpp
+++ b/src/MOLECULE/dihedral_opls.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/dihedral_opls.h b/src/MOLECULE/dihedral_opls.h
index b35d033cda..c6286b3b6f 100644
--- a/src/MOLECULE/dihedral_opls.h
+++ b/src/MOLECULE/dihedral_opls.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/dihedral_table.cpp b/src/MOLECULE/dihedral_table.cpp
index 1a9bc923a7..4ad2a57a46 100644
--- a/src/MOLECULE/dihedral_table.cpp
+++ b/src/MOLECULE/dihedral_table.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/dihedral_table.h b/src/MOLECULE/dihedral_table.h
index e55579a528..30178903d3 100644
--- a/src/MOLECULE/dihedral_table.h
+++ b/src/MOLECULE/dihedral_table.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/fix_cmap.cpp b/src/MOLECULE/fix_cmap.cpp
index b384294a89..88e4ce899b 100644
--- a/src/MOLECULE/fix_cmap.cpp
+++ b/src/MOLECULE/fix_cmap.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/fix_cmap.h b/src/MOLECULE/fix_cmap.h
index d07122d0d0..fce76aa540 100644
--- a/src/MOLECULE/fix_cmap.h
+++ b/src/MOLECULE/fix_cmap.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/improper_cvff.cpp b/src/MOLECULE/improper_cvff.cpp
index 31871ca6c8..afe3bd9d73 100644
--- a/src/MOLECULE/improper_cvff.cpp
+++ b/src/MOLECULE/improper_cvff.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/improper_cvff.h b/src/MOLECULE/improper_cvff.h
index bcb6c5c486..ff550fe9e8 100644
--- a/src/MOLECULE/improper_cvff.h
+++ b/src/MOLECULE/improper_cvff.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/improper_harmonic.cpp b/src/MOLECULE/improper_harmonic.cpp
index efcba09ef0..d2cd505e68 100644
--- a/src/MOLECULE/improper_harmonic.cpp
+++ b/src/MOLECULE/improper_harmonic.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/improper_harmonic.h b/src/MOLECULE/improper_harmonic.h
index 7b80389037..89ebe49dec 100644
--- a/src/MOLECULE/improper_harmonic.h
+++ b/src/MOLECULE/improper_harmonic.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/improper_umbrella.cpp b/src/MOLECULE/improper_umbrella.cpp
index aad5f06c67..fdf9870083 100644
--- a/src/MOLECULE/improper_umbrella.cpp
+++ b/src/MOLECULE/improper_umbrella.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/improper_umbrella.h b/src/MOLECULE/improper_umbrella.h
index fa54899807..9441810861 100644
--- a/src/MOLECULE/improper_umbrella.h
+++ b/src/MOLECULE/improper_umbrella.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/pair_hbond_dreiding_lj.cpp b/src/MOLECULE/pair_hbond_dreiding_lj.cpp
index bdca9446a0..496e368452 100644
--- a/src/MOLECULE/pair_hbond_dreiding_lj.cpp
+++ b/src/MOLECULE/pair_hbond_dreiding_lj.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/pair_hbond_dreiding_lj.h b/src/MOLECULE/pair_hbond_dreiding_lj.h
index 5bd8c56412..91a906c5cb 100644
--- a/src/MOLECULE/pair_hbond_dreiding_lj.h
+++ b/src/MOLECULE/pair_hbond_dreiding_lj.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/pair_hbond_dreiding_morse.cpp b/src/MOLECULE/pair_hbond_dreiding_morse.cpp
index 1530283f4d..7ec2db073d 100644
--- a/src/MOLECULE/pair_hbond_dreiding_morse.cpp
+++ b/src/MOLECULE/pair_hbond_dreiding_morse.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/pair_hbond_dreiding_morse.h b/src/MOLECULE/pair_hbond_dreiding_morse.h
index 98c5ae0899..8d4646451e 100644
--- a/src/MOLECULE/pair_hbond_dreiding_morse.h
+++ b/src/MOLECULE/pair_hbond_dreiding_morse.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp b/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp
index c1dd0ec48c..237b843ec5 100644
--- a/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp
+++ b/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/pair_lj_charmm_coul_charmm.h b/src/MOLECULE/pair_lj_charmm_coul_charmm.h
index 941929055c..1f92cf40f6 100644
--- a/src/MOLECULE/pair_lj_charmm_coul_charmm.h
+++ b/src/MOLECULE/pair_lj_charmm_coul_charmm.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.cpp b/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.cpp
index 4614c65fe7..0b5962c151 100644
--- a/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.cpp
+++ b/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.h b/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.h
index b358f6e1bc..5f363ae750 100644
--- a/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.h
+++ b/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp b/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp
index 1259dba07b..5063c402c6 100644
--- a/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp
+++ b/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.h b/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.h
index 03f576ea37..139ccf8ee2 100644
--- a/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.h
+++ b/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp b/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp
index b024afd575..0cbb064159 100644
--- a/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp
+++ b/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/pair_lj_cut_tip4p_cut.h b/src/MOLECULE/pair_lj_cut_tip4p_cut.h
index 03418a3ce5..75769274a8 100644
--- a/src/MOLECULE/pair_lj_cut_tip4p_cut.h
+++ b/src/MOLECULE/pair_lj_cut_tip4p_cut.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/pair_tip4p_cut.cpp b/src/MOLECULE/pair_tip4p_cut.cpp
index 1d46df3e13..9e4de2b359 100644
--- a/src/MOLECULE/pair_tip4p_cut.cpp
+++ b/src/MOLECULE/pair_tip4p_cut.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLECULE/pair_tip4p_cut.h b/src/MOLECULE/pair_tip4p_cut.h
index acf922fc94..85f9e4a72b 100644
--- a/src/MOLECULE/pair_tip4p_cut.h
+++ b/src/MOLECULE/pair_tip4p_cut.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLFILE/dump_molfile.cpp b/src/MOLFILE/dump_molfile.cpp
index 8cc28ab88e..81b70478ab 100644
--- a/src/MOLFILE/dump_molfile.cpp
+++ b/src/MOLFILE/dump_molfile.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLFILE/dump_molfile.h b/src/MOLFILE/dump_molfile.h
index 80f20a78f4..8ac8623e94 100644
--- a/src/MOLFILE/dump_molfile.h
+++ b/src/MOLFILE/dump_molfile.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLFILE/molfile_interface.cpp b/src/MOLFILE/molfile_interface.cpp
index 1844afc55e..6fdebd3a5a 100644
--- a/src/MOLFILE/molfile_interface.cpp
+++ b/src/MOLFILE/molfile_interface.cpp
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLFILE/molfile_interface.h b/src/MOLFILE/molfile_interface.h
index 151618286b..940b612cc6 100644
--- a/src/MOLFILE/molfile_interface.h
+++ b/src/MOLFILE/molfile_interface.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLFILE/reader_molfile.cpp b/src/MOLFILE/reader_molfile.cpp
index 7b12678329..49ed347e84 100644
--- a/src/MOLFILE/reader_molfile.cpp
+++ b/src/MOLFILE/reader_molfile.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MOLFILE/reader_molfile.h b/src/MOLFILE/reader_molfile.h
index df193c43e7..03906cbc9e 100644
--- a/src/MOLFILE/reader_molfile.h
+++ b/src/MOLFILE/reader_molfile.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MPIIO/dump_atom_mpiio.cpp b/src/MPIIO/dump_atom_mpiio.cpp
index 3035e3a106..f6dfc4c093 100644
--- a/src/MPIIO/dump_atom_mpiio.cpp
+++ b/src/MPIIO/dump_atom_mpiio.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MPIIO/dump_atom_mpiio.h b/src/MPIIO/dump_atom_mpiio.h
index 8946034b8b..efa2211168 100644
--- a/src/MPIIO/dump_atom_mpiio.h
+++ b/src/MPIIO/dump_atom_mpiio.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MPIIO/dump_cfg_mpiio.cpp b/src/MPIIO/dump_cfg_mpiio.cpp
index 540492b6f4..465a7b0252 100644
--- a/src/MPIIO/dump_cfg_mpiio.cpp
+++ b/src/MPIIO/dump_cfg_mpiio.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MPIIO/dump_cfg_mpiio.h b/src/MPIIO/dump_cfg_mpiio.h
index 289e5baf72..7c52d46c4e 100644
--- a/src/MPIIO/dump_cfg_mpiio.h
+++ b/src/MPIIO/dump_cfg_mpiio.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MPIIO/dump_custom_mpiio.cpp b/src/MPIIO/dump_custom_mpiio.cpp
index 34306db122..980ebee685 100644
--- a/src/MPIIO/dump_custom_mpiio.cpp
+++ b/src/MPIIO/dump_custom_mpiio.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MPIIO/dump_custom_mpiio.h b/src/MPIIO/dump_custom_mpiio.h
index 79169f5a2c..3df72cb6e0 100644
--- a/src/MPIIO/dump_custom_mpiio.h
+++ b/src/MPIIO/dump_custom_mpiio.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MPIIO/dump_xyz_mpiio.cpp b/src/MPIIO/dump_xyz_mpiio.cpp
index b134fbd35b..0335737cc2 100644
--- a/src/MPIIO/dump_xyz_mpiio.cpp
+++ b/src/MPIIO/dump_xyz_mpiio.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MPIIO/dump_xyz_mpiio.h b/src/MPIIO/dump_xyz_mpiio.h
index dcbb15c82a..f1e41fabcd 100644
--- a/src/MPIIO/dump_xyz_mpiio.h
+++ b/src/MPIIO/dump_xyz_mpiio.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ---------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MPIIO/restart_mpiio.cpp b/src/MPIIO/restart_mpiio.cpp
index 57ade6c39e..0d40c2162c 100644
--- a/src/MPIIO/restart_mpiio.cpp
+++ b/src/MPIIO/restart_mpiio.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MPIIO/restart_mpiio.h b/src/MPIIO/restart_mpiio.h
index 6bf34841f4..f9a7540ab1 100644
--- a/src/MPIIO/restart_mpiio.h
+++ b/src/MPIIO/restart_mpiio.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MSCG/fix_mscg.cpp b/src/MSCG/fix_mscg.cpp
index 1aa644b976..171258d6e7 100644
--- a/src/MSCG/fix_mscg.cpp
+++ b/src/MSCG/fix_mscg.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/MSCG/fix_mscg.h b/src/MSCG/fix_mscg.h
index ae1109e14d..71362e0648 100644
--- a/src/MSCG/fix_mscg.h
+++ b/src/MSCG/fix_mscg.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/NETCDF/dump_netcdf.cpp b/src/NETCDF/dump_netcdf.cpp
index 13dc869021..6fecf7f41b 100644
--- a/src/NETCDF/dump_netcdf.cpp
+++ b/src/NETCDF/dump_netcdf.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/NETCDF/dump_netcdf.h b/src/NETCDF/dump_netcdf.h
index 3d27ffcb50..20c60ef104 100644
--- a/src/NETCDF/dump_netcdf.h
+++ b/src/NETCDF/dump_netcdf.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/NETCDF/dump_netcdf_mpiio.cpp b/src/NETCDF/dump_netcdf_mpiio.cpp
index dbf95953d7..6f7a3e0323 100644
--- a/src/NETCDF/dump_netcdf_mpiio.cpp
+++ b/src/NETCDF/dump_netcdf_mpiio.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/NETCDF/dump_netcdf_mpiio.h b/src/NETCDF/dump_netcdf_mpiio.h
index 937850fcac..5948dc272b 100644
--- a/src/NETCDF/dump_netcdf_mpiio.h
+++ b/src/NETCDF/dump_netcdf_mpiio.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/NETCDF/netcdf_units.cpp b/src/NETCDF/netcdf_units.cpp
index 0ee0ebbde0..e5a8417f45 100644
--- a/src/NETCDF/netcdf_units.cpp
+++ b/src/NETCDF/netcdf_units.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/NETCDF/netcdf_units.h b/src/NETCDF/netcdf_units.h
index 85f9b05888..c5a3bf9113 100644
--- a/src/NETCDF/netcdf_units.h
+++ b/src/NETCDF/netcdf_units.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/angle_charmm_omp.cpp b/src/OPENMP/angle_charmm_omp.cpp
index 2994cfad13..9eb91bcb27 100644
--- a/src/OPENMP/angle_charmm_omp.cpp
+++ b/src/OPENMP/angle_charmm_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/angle_charmm_omp.h b/src/OPENMP/angle_charmm_omp.h
index f478dfdc89..99aa11a1e4 100644
--- a/src/OPENMP/angle_charmm_omp.h
+++ b/src/OPENMP/angle_charmm_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/angle_class2_omp.cpp b/src/OPENMP/angle_class2_omp.cpp
index 239b373004..300f8f2b3c 100644
--- a/src/OPENMP/angle_class2_omp.cpp
+++ b/src/OPENMP/angle_class2_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/angle_class2_omp.h b/src/OPENMP/angle_class2_omp.h
index a9753c2e6b..bb3ff7336a 100644
--- a/src/OPENMP/angle_class2_omp.h
+++ b/src/OPENMP/angle_class2_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/angle_cosine_delta_omp.cpp b/src/OPENMP/angle_cosine_delta_omp.cpp
index 48330a5087..98b6a7ac56 100644
--- a/src/OPENMP/angle_cosine_delta_omp.cpp
+++ b/src/OPENMP/angle_cosine_delta_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/angle_cosine_delta_omp.h b/src/OPENMP/angle_cosine_delta_omp.h
index e5e70a24f9..43ad8d673a 100644
--- a/src/OPENMP/angle_cosine_delta_omp.h
+++ b/src/OPENMP/angle_cosine_delta_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/angle_cosine_omp.cpp b/src/OPENMP/angle_cosine_omp.cpp
index cd5a9fab58..1985633c38 100644
--- a/src/OPENMP/angle_cosine_omp.cpp
+++ b/src/OPENMP/angle_cosine_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/angle_cosine_omp.h b/src/OPENMP/angle_cosine_omp.h
index 25d07fc565..bdf337a85a 100644
--- a/src/OPENMP/angle_cosine_omp.h
+++ b/src/OPENMP/angle_cosine_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/angle_cosine_periodic_omp.cpp b/src/OPENMP/angle_cosine_periodic_omp.cpp
index a97a9d7e89..43b3a54a47 100644
--- a/src/OPENMP/angle_cosine_periodic_omp.cpp
+++ b/src/OPENMP/angle_cosine_periodic_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/angle_cosine_periodic_omp.h b/src/OPENMP/angle_cosine_periodic_omp.h
index 45a02cf2c4..86a6948831 100644
--- a/src/OPENMP/angle_cosine_periodic_omp.h
+++ b/src/OPENMP/angle_cosine_periodic_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/angle_cosine_shift_exp_omp.cpp b/src/OPENMP/angle_cosine_shift_exp_omp.cpp
index 1f9b150a57..5831f59fab 100644
--- a/src/OPENMP/angle_cosine_shift_exp_omp.cpp
+++ b/src/OPENMP/angle_cosine_shift_exp_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/angle_cosine_shift_exp_omp.h b/src/OPENMP/angle_cosine_shift_exp_omp.h
index b394e7e529..ad6f4ded41 100644
--- a/src/OPENMP/angle_cosine_shift_exp_omp.h
+++ b/src/OPENMP/angle_cosine_shift_exp_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/angle_cosine_shift_omp.cpp b/src/OPENMP/angle_cosine_shift_omp.cpp
index 08649f01e2..020f7583ff 100644
--- a/src/OPENMP/angle_cosine_shift_omp.cpp
+++ b/src/OPENMP/angle_cosine_shift_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/angle_cosine_shift_omp.h b/src/OPENMP/angle_cosine_shift_omp.h
index 073f5288f3..e61380102e 100644
--- a/src/OPENMP/angle_cosine_shift_omp.h
+++ b/src/OPENMP/angle_cosine_shift_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/angle_cosine_squared_omp.cpp b/src/OPENMP/angle_cosine_squared_omp.cpp
index 6755426b71..9d98455fe4 100644
--- a/src/OPENMP/angle_cosine_squared_omp.cpp
+++ b/src/OPENMP/angle_cosine_squared_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/angle_cosine_squared_omp.h b/src/OPENMP/angle_cosine_squared_omp.h
index 50b22fe5e4..702056266c 100644
--- a/src/OPENMP/angle_cosine_squared_omp.h
+++ b/src/OPENMP/angle_cosine_squared_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/angle_dipole_omp.cpp b/src/OPENMP/angle_dipole_omp.cpp
index 4ff307f77f..3a8099ac73 100644
--- a/src/OPENMP/angle_dipole_omp.cpp
+++ b/src/OPENMP/angle_dipole_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/angle_dipole_omp.h b/src/OPENMP/angle_dipole_omp.h
index ddd7aac6ea..7324b70c63 100644
--- a/src/OPENMP/angle_dipole_omp.h
+++ b/src/OPENMP/angle_dipole_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/angle_fourier_omp.cpp b/src/OPENMP/angle_fourier_omp.cpp
index b1e4cf1f0a..0c85264342 100644
--- a/src/OPENMP/angle_fourier_omp.cpp
+++ b/src/OPENMP/angle_fourier_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/angle_fourier_omp.h b/src/OPENMP/angle_fourier_omp.h
index 9a5964df49..39c23b45d8 100644
--- a/src/OPENMP/angle_fourier_omp.h
+++ b/src/OPENMP/angle_fourier_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/angle_fourier_simple_omp.cpp b/src/OPENMP/angle_fourier_simple_omp.cpp
index b76e9c875e..a8f234918b 100644
--- a/src/OPENMP/angle_fourier_simple_omp.cpp
+++ b/src/OPENMP/angle_fourier_simple_omp.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/angle_fourier_simple_omp.h b/src/OPENMP/angle_fourier_simple_omp.h
index db96dbfb86..06a3f67896 100644
--- a/src/OPENMP/angle_fourier_simple_omp.h
+++ b/src/OPENMP/angle_fourier_simple_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/angle_harmonic_omp.cpp b/src/OPENMP/angle_harmonic_omp.cpp
index a67f784624..e83146a3ad 100644
--- a/src/OPENMP/angle_harmonic_omp.cpp
+++ b/src/OPENMP/angle_harmonic_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/angle_harmonic_omp.h b/src/OPENMP/angle_harmonic_omp.h
index 8c6cc39f7a..8c25cf419f 100644
--- a/src/OPENMP/angle_harmonic_omp.h
+++ b/src/OPENMP/angle_harmonic_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/angle_quartic_omp.cpp b/src/OPENMP/angle_quartic_omp.cpp
index 6592584c99..bb9a9837d2 100644
--- a/src/OPENMP/angle_quartic_omp.cpp
+++ b/src/OPENMP/angle_quartic_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/angle_quartic_omp.h b/src/OPENMP/angle_quartic_omp.h
index 7953891d55..c85b8d1a11 100644
--- a/src/OPENMP/angle_quartic_omp.h
+++ b/src/OPENMP/angle_quartic_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/angle_sdk_omp.cpp b/src/OPENMP/angle_sdk_omp.cpp
index e82121959b..156779321e 100644
--- a/src/OPENMP/angle_sdk_omp.cpp
+++ b/src/OPENMP/angle_sdk_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/angle_sdk_omp.h b/src/OPENMP/angle_sdk_omp.h
index c4d12787f9..31d93173a1 100644
--- a/src/OPENMP/angle_sdk_omp.h
+++ b/src/OPENMP/angle_sdk_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/angle_table_omp.cpp b/src/OPENMP/angle_table_omp.cpp
index d796ac23e3..d75bd8a694 100644
--- a/src/OPENMP/angle_table_omp.cpp
+++ b/src/OPENMP/angle_table_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/angle_table_omp.h b/src/OPENMP/angle_table_omp.h
index 585e40a934..e2c2fad4c5 100644
--- a/src/OPENMP/angle_table_omp.h
+++ b/src/OPENMP/angle_table_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/bond_class2_omp.cpp b/src/OPENMP/bond_class2_omp.cpp
index 9b7ed7169f..90a9f4676f 100644
--- a/src/OPENMP/bond_class2_omp.cpp
+++ b/src/OPENMP/bond_class2_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/bond_class2_omp.h b/src/OPENMP/bond_class2_omp.h
index 24a1ccebbc..b415de0809 100644
--- a/src/OPENMP/bond_class2_omp.h
+++ b/src/OPENMP/bond_class2_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/bond_fene_expand_omp.cpp b/src/OPENMP/bond_fene_expand_omp.cpp
index 30c6f154b7..11bbe94078 100644
--- a/src/OPENMP/bond_fene_expand_omp.cpp
+++ b/src/OPENMP/bond_fene_expand_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/bond_fene_expand_omp.h b/src/OPENMP/bond_fene_expand_omp.h
index 8995b2a00e..c576a02b41 100644
--- a/src/OPENMP/bond_fene_expand_omp.h
+++ b/src/OPENMP/bond_fene_expand_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/bond_fene_omp.cpp b/src/OPENMP/bond_fene_omp.cpp
index ef1343ec90..d7ae32b1ed 100644
--- a/src/OPENMP/bond_fene_omp.cpp
+++ b/src/OPENMP/bond_fene_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/bond_fene_omp.h b/src/OPENMP/bond_fene_omp.h
index 0029cc7db5..9108c6adf4 100644
--- a/src/OPENMP/bond_fene_omp.h
+++ b/src/OPENMP/bond_fene_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/bond_gromos_omp.cpp b/src/OPENMP/bond_gromos_omp.cpp
index 6089290386..895f38b3aa 100644
--- a/src/OPENMP/bond_gromos_omp.cpp
+++ b/src/OPENMP/bond_gromos_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/bond_gromos_omp.h b/src/OPENMP/bond_gromos_omp.h
index c9ff442fa6..3018112765 100644
--- a/src/OPENMP/bond_gromos_omp.h
+++ b/src/OPENMP/bond_gromos_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/bond_harmonic_omp.cpp b/src/OPENMP/bond_harmonic_omp.cpp
index cc9bbea5da..57a6eb6475 100644
--- a/src/OPENMP/bond_harmonic_omp.cpp
+++ b/src/OPENMP/bond_harmonic_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/bond_harmonic_omp.h b/src/OPENMP/bond_harmonic_omp.h
index a607d810b8..d6247e087c 100644
--- a/src/OPENMP/bond_harmonic_omp.h
+++ b/src/OPENMP/bond_harmonic_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/bond_harmonic_shift_cut_omp.cpp b/src/OPENMP/bond_harmonic_shift_cut_omp.cpp
index 702eae64d0..97761f1701 100644
--- a/src/OPENMP/bond_harmonic_shift_cut_omp.cpp
+++ b/src/OPENMP/bond_harmonic_shift_cut_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/bond_harmonic_shift_cut_omp.h b/src/OPENMP/bond_harmonic_shift_cut_omp.h
index 976013cad4..1146e51e60 100644
--- a/src/OPENMP/bond_harmonic_shift_cut_omp.h
+++ b/src/OPENMP/bond_harmonic_shift_cut_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/bond_harmonic_shift_omp.cpp b/src/OPENMP/bond_harmonic_shift_omp.cpp
index 375de2eff7..a65284fe5e 100644
--- a/src/OPENMP/bond_harmonic_shift_omp.cpp
+++ b/src/OPENMP/bond_harmonic_shift_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/bond_harmonic_shift_omp.h b/src/OPENMP/bond_harmonic_shift_omp.h
index cfbdc7d9f6..609a1b8cee 100644
--- a/src/OPENMP/bond_harmonic_shift_omp.h
+++ b/src/OPENMP/bond_harmonic_shift_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/bond_morse_omp.cpp b/src/OPENMP/bond_morse_omp.cpp
index b1938b926f..2a1e96cba2 100644
--- a/src/OPENMP/bond_morse_omp.cpp
+++ b/src/OPENMP/bond_morse_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/bond_morse_omp.h b/src/OPENMP/bond_morse_omp.h
index 592328fc0c..8d6877690a 100644
--- a/src/OPENMP/bond_morse_omp.h
+++ b/src/OPENMP/bond_morse_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/bond_nonlinear_omp.cpp b/src/OPENMP/bond_nonlinear_omp.cpp
index 209c7d4719..43af3c7a53 100644
--- a/src/OPENMP/bond_nonlinear_omp.cpp
+++ b/src/OPENMP/bond_nonlinear_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/bond_nonlinear_omp.h b/src/OPENMP/bond_nonlinear_omp.h
index 8799b159c6..be2fce5787 100644
--- a/src/OPENMP/bond_nonlinear_omp.h
+++ b/src/OPENMP/bond_nonlinear_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/bond_quartic_omp.cpp b/src/OPENMP/bond_quartic_omp.cpp
index 427293dd3e..5b13d6f014 100644
--- a/src/OPENMP/bond_quartic_omp.cpp
+++ b/src/OPENMP/bond_quartic_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/bond_quartic_omp.h b/src/OPENMP/bond_quartic_omp.h
index dd010537de..d7481f880c 100644
--- a/src/OPENMP/bond_quartic_omp.h
+++ b/src/OPENMP/bond_quartic_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/bond_table_omp.cpp b/src/OPENMP/bond_table_omp.cpp
index 011ba5cc49..bd4d2dde93 100644
--- a/src/OPENMP/bond_table_omp.cpp
+++ b/src/OPENMP/bond_table_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/bond_table_omp.h b/src/OPENMP/bond_table_omp.h
index 886fb0c9d7..49628276a6 100644
--- a/src/OPENMP/bond_table_omp.h
+++ b/src/OPENMP/bond_table_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/dihedral_charmm_omp.cpp b/src/OPENMP/dihedral_charmm_omp.cpp
index 72d6a93a64..a50f6099d0 100644
--- a/src/OPENMP/dihedral_charmm_omp.cpp
+++ b/src/OPENMP/dihedral_charmm_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/dihedral_charmm_omp.h b/src/OPENMP/dihedral_charmm_omp.h
index 40c5f10e43..7efc9975fd 100644
--- a/src/OPENMP/dihedral_charmm_omp.h
+++ b/src/OPENMP/dihedral_charmm_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/dihedral_class2_omp.cpp b/src/OPENMP/dihedral_class2_omp.cpp
index e2bcfaa990..8ec39ceee8 100644
--- a/src/OPENMP/dihedral_class2_omp.cpp
+++ b/src/OPENMP/dihedral_class2_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/dihedral_class2_omp.h b/src/OPENMP/dihedral_class2_omp.h
index 4465792da4..f3e53eb64c 100644
--- a/src/OPENMP/dihedral_class2_omp.h
+++ b/src/OPENMP/dihedral_class2_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/dihedral_cosine_shift_exp_omp.cpp b/src/OPENMP/dihedral_cosine_shift_exp_omp.cpp
index 45ca6ee84f..106db995c4 100644
--- a/src/OPENMP/dihedral_cosine_shift_exp_omp.cpp
+++ b/src/OPENMP/dihedral_cosine_shift_exp_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/dihedral_cosine_shift_exp_omp.h b/src/OPENMP/dihedral_cosine_shift_exp_omp.h
index 2259e1fcfc..c72c77c7cd 100644
--- a/src/OPENMP/dihedral_cosine_shift_exp_omp.h
+++ b/src/OPENMP/dihedral_cosine_shift_exp_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/dihedral_fourier_omp.cpp b/src/OPENMP/dihedral_fourier_omp.cpp
index 594cd3e922..aae1eec559 100644
--- a/src/OPENMP/dihedral_fourier_omp.cpp
+++ b/src/OPENMP/dihedral_fourier_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/dihedral_fourier_omp.h b/src/OPENMP/dihedral_fourier_omp.h
index 01e11122b0..906789b3f0 100644
--- a/src/OPENMP/dihedral_fourier_omp.h
+++ b/src/OPENMP/dihedral_fourier_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/dihedral_harmonic_omp.cpp b/src/OPENMP/dihedral_harmonic_omp.cpp
index dd93cfd126..8737c61cdd 100644
--- a/src/OPENMP/dihedral_harmonic_omp.cpp
+++ b/src/OPENMP/dihedral_harmonic_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/dihedral_harmonic_omp.h b/src/OPENMP/dihedral_harmonic_omp.h
index c664eccadb..60ea5227ea 100644
--- a/src/OPENMP/dihedral_harmonic_omp.h
+++ b/src/OPENMP/dihedral_harmonic_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/dihedral_helix_omp.cpp b/src/OPENMP/dihedral_helix_omp.cpp
index d33f7fb4d0..d778285974 100644
--- a/src/OPENMP/dihedral_helix_omp.cpp
+++ b/src/OPENMP/dihedral_helix_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/dihedral_helix_omp.h b/src/OPENMP/dihedral_helix_omp.h
index 9528ccdb42..d71f6884b6 100644
--- a/src/OPENMP/dihedral_helix_omp.h
+++ b/src/OPENMP/dihedral_helix_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/dihedral_multi_harmonic_omp.cpp b/src/OPENMP/dihedral_multi_harmonic_omp.cpp
index d8de18e3c3..d3f4447d08 100644
--- a/src/OPENMP/dihedral_multi_harmonic_omp.cpp
+++ b/src/OPENMP/dihedral_multi_harmonic_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/dihedral_multi_harmonic_omp.h b/src/OPENMP/dihedral_multi_harmonic_omp.h
index b0f7b9183b..fe86774ef6 100644
--- a/src/OPENMP/dihedral_multi_harmonic_omp.h
+++ b/src/OPENMP/dihedral_multi_harmonic_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/dihedral_nharmonic_omp.cpp b/src/OPENMP/dihedral_nharmonic_omp.cpp
index 11c0839529..f9a3f1328d 100644
--- a/src/OPENMP/dihedral_nharmonic_omp.cpp
+++ b/src/OPENMP/dihedral_nharmonic_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/dihedral_nharmonic_omp.h b/src/OPENMP/dihedral_nharmonic_omp.h
index c19dff9c0b..429d37e9e8 100644
--- a/src/OPENMP/dihedral_nharmonic_omp.h
+++ b/src/OPENMP/dihedral_nharmonic_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/dihedral_opls_omp.cpp b/src/OPENMP/dihedral_opls_omp.cpp
index b3b5ea9178..fbdc408c4d 100644
--- a/src/OPENMP/dihedral_opls_omp.cpp
+++ b/src/OPENMP/dihedral_opls_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/dihedral_opls_omp.h b/src/OPENMP/dihedral_opls_omp.h
index d71f2a8b43..a1d3bf05ea 100644
--- a/src/OPENMP/dihedral_opls_omp.h
+++ b/src/OPENMP/dihedral_opls_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/dihedral_quadratic_omp.cpp b/src/OPENMP/dihedral_quadratic_omp.cpp
index 2c08dd4505..43d97da5f2 100644
--- a/src/OPENMP/dihedral_quadratic_omp.cpp
+++ b/src/OPENMP/dihedral_quadratic_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/dihedral_quadratic_omp.h b/src/OPENMP/dihedral_quadratic_omp.h
index 00054f7de0..182cc37b80 100644
--- a/src/OPENMP/dihedral_quadratic_omp.h
+++ b/src/OPENMP/dihedral_quadratic_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/dihedral_table_omp.cpp b/src/OPENMP/dihedral_table_omp.cpp
index 6e5ba8ec73..1eb4aaa0e6 100644
--- a/src/OPENMP/dihedral_table_omp.cpp
+++ b/src/OPENMP/dihedral_table_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/dihedral_table_omp.h b/src/OPENMP/dihedral_table_omp.h
index 1e2d0e63ef..46bc2e3f24 100644
--- a/src/OPENMP/dihedral_table_omp.h
+++ b/src/OPENMP/dihedral_table_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/domain_omp.cpp b/src/OPENMP/domain_omp.cpp
index acc4be204f..32eebe45e9 100644
--- a/src/OPENMP/domain_omp.cpp
+++ b/src/OPENMP/domain_omp.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/ewald_omp.cpp b/src/OPENMP/ewald_omp.cpp
index 5f47b03096..ee2963659a 100644
--- a/src/OPENMP/ewald_omp.cpp
+++ b/src/OPENMP/ewald_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/ewald_omp.h b/src/OPENMP/ewald_omp.h
index a938360e2f..a27a143459 100644
--- a/src/OPENMP/ewald_omp.h
+++ b/src/OPENMP/ewald_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/fix_gravity_omp.cpp b/src/OPENMP/fix_gravity_omp.cpp
index 72d2fdc59b..c81245bb1e 100644
--- a/src/OPENMP/fix_gravity_omp.cpp
+++ b/src/OPENMP/fix_gravity_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/fix_gravity_omp.h b/src/OPENMP/fix_gravity_omp.h
index 688e92d466..b401c29b1e 100644
--- a/src/OPENMP/fix_gravity_omp.h
+++ b/src/OPENMP/fix_gravity_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/fix_neigh_history_omp.cpp b/src/OPENMP/fix_neigh_history_omp.cpp
index ec101709c9..90f0b6dced 100644
--- a/src/OPENMP/fix_neigh_history_omp.cpp
+++ b/src/OPENMP/fix_neigh_history_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/fix_neigh_history_omp.h b/src/OPENMP/fix_neigh_history_omp.h
index f2ba38850b..324215624a 100644
--- a/src/OPENMP/fix_neigh_history_omp.h
+++ b/src/OPENMP/fix_neigh_history_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/fix_nh_asphere_omp.cpp b/src/OPENMP/fix_nh_asphere_omp.cpp
index 554a0d52b6..306811bacf 100644
--- a/src/OPENMP/fix_nh_asphere_omp.cpp
+++ b/src/OPENMP/fix_nh_asphere_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/fix_nh_asphere_omp.h b/src/OPENMP/fix_nh_asphere_omp.h
index 55eee148c6..659480d991 100644
--- a/src/OPENMP/fix_nh_asphere_omp.h
+++ b/src/OPENMP/fix_nh_asphere_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/fix_nh_omp.cpp b/src/OPENMP/fix_nh_omp.cpp
index 29186af629..aada50949e 100644
--- a/src/OPENMP/fix_nh_omp.cpp
+++ b/src/OPENMP/fix_nh_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/fix_nh_omp.h b/src/OPENMP/fix_nh_omp.h
index cd6db0736f..9dc0935c68 100644
--- a/src/OPENMP/fix_nh_omp.h
+++ b/src/OPENMP/fix_nh_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/fix_nh_sphere_omp.cpp b/src/OPENMP/fix_nh_sphere_omp.cpp
index 788db2b6ee..93a674cbce 100644
--- a/src/OPENMP/fix_nh_sphere_omp.cpp
+++ b/src/OPENMP/fix_nh_sphere_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/fix_nh_sphere_omp.h b/src/OPENMP/fix_nh_sphere_omp.h
index 3d799f9c2d..436a3031ff 100644
--- a/src/OPENMP/fix_nh_sphere_omp.h
+++ b/src/OPENMP/fix_nh_sphere_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/fix_nph_asphere_omp.cpp b/src/OPENMP/fix_nph_asphere_omp.cpp
index c7a28e84f4..8785f16416 100644
--- a/src/OPENMP/fix_nph_asphere_omp.cpp
+++ b/src/OPENMP/fix_nph_asphere_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/fix_nph_asphere_omp.h b/src/OPENMP/fix_nph_asphere_omp.h
index 28604b3bc0..5bc2408ebb 100644
--- a/src/OPENMP/fix_nph_asphere_omp.h
+++ b/src/OPENMP/fix_nph_asphere_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/fix_nph_omp.cpp b/src/OPENMP/fix_nph_omp.cpp
index 861d8f32ef..8fea8341d4 100644
--- a/src/OPENMP/fix_nph_omp.cpp
+++ b/src/OPENMP/fix_nph_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/fix_nph_omp.h b/src/OPENMP/fix_nph_omp.h
index 3590f969e7..2a6f2ff37d 100644
--- a/src/OPENMP/fix_nph_omp.h
+++ b/src/OPENMP/fix_nph_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/fix_nph_sphere_omp.cpp b/src/OPENMP/fix_nph_sphere_omp.cpp
index 8f8aa32b09..dd0d7555aa 100644
--- a/src/OPENMP/fix_nph_sphere_omp.cpp
+++ b/src/OPENMP/fix_nph_sphere_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/fix_nph_sphere_omp.h b/src/OPENMP/fix_nph_sphere_omp.h
index 45576b533f..02bd33a7a9 100644
--- a/src/OPENMP/fix_nph_sphere_omp.h
+++ b/src/OPENMP/fix_nph_sphere_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/fix_npt_asphere_omp.cpp b/src/OPENMP/fix_npt_asphere_omp.cpp
index 23b4111988..319738daf9 100644
--- a/src/OPENMP/fix_npt_asphere_omp.cpp
+++ b/src/OPENMP/fix_npt_asphere_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/fix_npt_asphere_omp.h b/src/OPENMP/fix_npt_asphere_omp.h
index d989a87da8..da79c3b32c 100644
--- a/src/OPENMP/fix_npt_asphere_omp.h
+++ b/src/OPENMP/fix_npt_asphere_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/fix_npt_omp.cpp b/src/OPENMP/fix_npt_omp.cpp
index 4d618f8d6f..ab9b8b0139 100644
--- a/src/OPENMP/fix_npt_omp.cpp
+++ b/src/OPENMP/fix_npt_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/fix_npt_omp.h b/src/OPENMP/fix_npt_omp.h
index 68c3d58d71..089410f7a1 100644
--- a/src/OPENMP/fix_npt_omp.h
+++ b/src/OPENMP/fix_npt_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/fix_npt_sphere_omp.cpp b/src/OPENMP/fix_npt_sphere_omp.cpp
index b82747013c..f6770a7174 100644
--- a/src/OPENMP/fix_npt_sphere_omp.cpp
+++ b/src/OPENMP/fix_npt_sphere_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/fix_npt_sphere_omp.h b/src/OPENMP/fix_npt_sphere_omp.h
index 28cf26da0a..b5477f6355 100644
--- a/src/OPENMP/fix_npt_sphere_omp.h
+++ b/src/OPENMP/fix_npt_sphere_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/fix_nve_omp.cpp b/src/OPENMP/fix_nve_omp.cpp
index 6562e90270..125d73023e 100644
--- a/src/OPENMP/fix_nve_omp.cpp
+++ b/src/OPENMP/fix_nve_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/fix_nve_omp.h b/src/OPENMP/fix_nve_omp.h
index fa5300d741..2aaca44c51 100644
--- a/src/OPENMP/fix_nve_omp.h
+++ b/src/OPENMP/fix_nve_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/fix_nve_sphere_omp.cpp b/src/OPENMP/fix_nve_sphere_omp.cpp
index ca7367bce0..be3fc8d147 100644
--- a/src/OPENMP/fix_nve_sphere_omp.cpp
+++ b/src/OPENMP/fix_nve_sphere_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/fix_nve_sphere_omp.h b/src/OPENMP/fix_nve_sphere_omp.h
index 647668c440..507ba10cd8 100644
--- a/src/OPENMP/fix_nve_sphere_omp.h
+++ b/src/OPENMP/fix_nve_sphere_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/fix_nvt_asphere_omp.cpp b/src/OPENMP/fix_nvt_asphere_omp.cpp
index 5ab29323bb..35c73840ec 100644
--- a/src/OPENMP/fix_nvt_asphere_omp.cpp
+++ b/src/OPENMP/fix_nvt_asphere_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/fix_nvt_asphere_omp.h b/src/OPENMP/fix_nvt_asphere_omp.h
index e63a669d3f..cf0042b937 100644
--- a/src/OPENMP/fix_nvt_asphere_omp.h
+++ b/src/OPENMP/fix_nvt_asphere_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/fix_nvt_omp.cpp b/src/OPENMP/fix_nvt_omp.cpp
index fdcea48e15..2ad5bf0183 100644
--- a/src/OPENMP/fix_nvt_omp.cpp
+++ b/src/OPENMP/fix_nvt_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/fix_nvt_omp.h b/src/OPENMP/fix_nvt_omp.h
index b89cba9e73..a8c37ae280 100644
--- a/src/OPENMP/fix_nvt_omp.h
+++ b/src/OPENMP/fix_nvt_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/fix_nvt_sllod_omp.cpp b/src/OPENMP/fix_nvt_sllod_omp.cpp
index e0440fc60a..e08e888344 100644
--- a/src/OPENMP/fix_nvt_sllod_omp.cpp
+++ b/src/OPENMP/fix_nvt_sllod_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/
-   Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org, Sandia National Laboratories
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/fix_nvt_sllod_omp.h b/src/OPENMP/fix_nvt_sllod_omp.h
index c78564aba8..fb5b57455f 100644
--- a/src/OPENMP/fix_nvt_sllod_omp.h
+++ b/src/OPENMP/fix_nvt_sllod_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   www.cs.sandia.gov/~sjplimp/lammps.html
-   Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/fix_nvt_sphere_omp.cpp b/src/OPENMP/fix_nvt_sphere_omp.cpp
index a3130c6ec4..20d729a972 100644
--- a/src/OPENMP/fix_nvt_sphere_omp.cpp
+++ b/src/OPENMP/fix_nvt_sphere_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/fix_nvt_sphere_omp.h b/src/OPENMP/fix_nvt_sphere_omp.h
index 4b12d9093b..e5c7263b79 100644
--- a/src/OPENMP/fix_nvt_sphere_omp.h
+++ b/src/OPENMP/fix_nvt_sphere_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/fix_omp.cpp b/src/OPENMP/fix_omp.cpp
index 4f5e990fcc..411b16441b 100644
--- a/src/OPENMP/fix_omp.cpp
+++ b/src/OPENMP/fix_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/fix_omp.h b/src/OPENMP/fix_omp.h
index b6e0e516f4..746c847602 100644
--- a/src/OPENMP/fix_omp.h
+++ b/src/OPENMP/fix_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/fix_qeq_comb_omp.cpp b/src/OPENMP/fix_qeq_comb_omp.cpp
index a0d622401c..a2fcf85367 100644
--- a/src/OPENMP/fix_qeq_comb_omp.cpp
+++ b/src/OPENMP/fix_qeq_comb_omp.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/fix_qeq_comb_omp.h b/src/OPENMP/fix_qeq_comb_omp.h
index 2f7188b5e9..390fa84d80 100644
--- a/src/OPENMP/fix_qeq_comb_omp.h
+++ b/src/OPENMP/fix_qeq_comb_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
diff --git a/src/OPENMP/fix_qeq_reaxff_omp.cpp b/src/OPENMP/fix_qeq_reaxff_omp.cpp
index 27a4ed037b..094c12b114 100644
--- a/src/OPENMP/fix_qeq_reaxff_omp.cpp
+++ b/src/OPENMP/fix_qeq_reaxff_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/fix_qeq_reaxff_omp.h b/src/OPENMP/fix_qeq_reaxff_omp.h
index 20bcbdda29..2dcd1a1be8 100644
--- a/src/OPENMP/fix_qeq_reaxff_omp.h
+++ b/src/OPENMP/fix_qeq_reaxff_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/fix_rigid_nh_omp.cpp b/src/OPENMP/fix_rigid_nh_omp.cpp
index ce13bf3c37..2f1b81fd5b 100644
--- a/src/OPENMP/fix_rigid_nh_omp.cpp
+++ b/src/OPENMP/fix_rigid_nh_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/fix_rigid_nh_omp.h b/src/OPENMP/fix_rigid_nh_omp.h
index 03ec6766a4..6b70841058 100644
--- a/src/OPENMP/fix_rigid_nh_omp.h
+++ b/src/OPENMP/fix_rigid_nh_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/fix_rigid_nph_omp.cpp b/src/OPENMP/fix_rigid_nph_omp.cpp
index 7bbf0fad81..d57ccd5f5c 100644
--- a/src/OPENMP/fix_rigid_nph_omp.cpp
+++ b/src/OPENMP/fix_rigid_nph_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/fix_rigid_nph_omp.h b/src/OPENMP/fix_rigid_nph_omp.h
index b02134df21..069e9a1724 100644
--- a/src/OPENMP/fix_rigid_nph_omp.h
+++ b/src/OPENMP/fix_rigid_nph_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/fix_rigid_npt_omp.cpp b/src/OPENMP/fix_rigid_npt_omp.cpp
index c661d68482..c231f798cd 100644
--- a/src/OPENMP/fix_rigid_npt_omp.cpp
+++ b/src/OPENMP/fix_rigid_npt_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/fix_rigid_npt_omp.h b/src/OPENMP/fix_rigid_npt_omp.h
index 8d329d097d..63f8cbf8db 100644
--- a/src/OPENMP/fix_rigid_npt_omp.h
+++ b/src/OPENMP/fix_rigid_npt_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/fix_rigid_nve_omp.cpp b/src/OPENMP/fix_rigid_nve_omp.cpp
index 2073a3c924..2efbb4de23 100644
--- a/src/OPENMP/fix_rigid_nve_omp.cpp
+++ b/src/OPENMP/fix_rigid_nve_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/fix_rigid_nve_omp.h b/src/OPENMP/fix_rigid_nve_omp.h
index a9c1dfeaf4..53bf525ec1 100644
--- a/src/OPENMP/fix_rigid_nve_omp.h
+++ b/src/OPENMP/fix_rigid_nve_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/fix_rigid_nvt_omp.cpp b/src/OPENMP/fix_rigid_nvt_omp.cpp
index 141b6e57d3..aaad0cf0fd 100644
--- a/src/OPENMP/fix_rigid_nvt_omp.cpp
+++ b/src/OPENMP/fix_rigid_nvt_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/fix_rigid_nvt_omp.h b/src/OPENMP/fix_rigid_nvt_omp.h
index f3ee9bcbbc..075fccf5b3 100644
--- a/src/OPENMP/fix_rigid_nvt_omp.h
+++ b/src/OPENMP/fix_rigid_nvt_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/fix_rigid_omp.cpp b/src/OPENMP/fix_rigid_omp.cpp
index b5d73fe18a..de381415a0 100644
--- a/src/OPENMP/fix_rigid_omp.cpp
+++ b/src/OPENMP/fix_rigid_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/fix_rigid_omp.h b/src/OPENMP/fix_rigid_omp.h
index 657ae681ec..679dff7508 100644
--- a/src/OPENMP/fix_rigid_omp.h
+++ b/src/OPENMP/fix_rigid_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/fix_rigid_small_omp.cpp b/src/OPENMP/fix_rigid_small_omp.cpp
index 62235b84a7..e11b98b7e1 100644
--- a/src/OPENMP/fix_rigid_small_omp.cpp
+++ b/src/OPENMP/fix_rigid_small_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/fix_rigid_small_omp.h b/src/OPENMP/fix_rigid_small_omp.h
index 335a070296..3d8bca1a6d 100644
--- a/src/OPENMP/fix_rigid_small_omp.h
+++ b/src/OPENMP/fix_rigid_small_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/improper_class2_omp.cpp b/src/OPENMP/improper_class2_omp.cpp
index 9474b696f5..b7387ea75a 100644
--- a/src/OPENMP/improper_class2_omp.cpp
+++ b/src/OPENMP/improper_class2_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/improper_class2_omp.h b/src/OPENMP/improper_class2_omp.h
index efb1f67c4c..7c04ff4aa0 100644
--- a/src/OPENMP/improper_class2_omp.h
+++ b/src/OPENMP/improper_class2_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/improper_cossq_omp.cpp b/src/OPENMP/improper_cossq_omp.cpp
index acb6cd0d46..3bfc86bcab 100644
--- a/src/OPENMP/improper_cossq_omp.cpp
+++ b/src/OPENMP/improper_cossq_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/improper_cossq_omp.h b/src/OPENMP/improper_cossq_omp.h
index 515ee0d076..0a609d4a01 100644
--- a/src/OPENMP/improper_cossq_omp.h
+++ b/src/OPENMP/improper_cossq_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/improper_cvff_omp.cpp b/src/OPENMP/improper_cvff_omp.cpp
index 47b9b930e1..310806d872 100644
--- a/src/OPENMP/improper_cvff_omp.cpp
+++ b/src/OPENMP/improper_cvff_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/improper_cvff_omp.h b/src/OPENMP/improper_cvff_omp.h
index 04faba38ac..07917e808e 100644
--- a/src/OPENMP/improper_cvff_omp.h
+++ b/src/OPENMP/improper_cvff_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/improper_fourier_omp.cpp b/src/OPENMP/improper_fourier_omp.cpp
index ef92e49e67..b70e3fb0ac 100644
--- a/src/OPENMP/improper_fourier_omp.cpp
+++ b/src/OPENMP/improper_fourier_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/improper_fourier_omp.h b/src/OPENMP/improper_fourier_omp.h
index e9b63b68dc..36e9840625 100644
--- a/src/OPENMP/improper_fourier_omp.h
+++ b/src/OPENMP/improper_fourier_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/improper_harmonic_omp.cpp b/src/OPENMP/improper_harmonic_omp.cpp
index 9d341febff..d17fe9407d 100644
--- a/src/OPENMP/improper_harmonic_omp.cpp
+++ b/src/OPENMP/improper_harmonic_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/improper_harmonic_omp.h b/src/OPENMP/improper_harmonic_omp.h
index 4caf47d56e..b50c348cb9 100644
--- a/src/OPENMP/improper_harmonic_omp.h
+++ b/src/OPENMP/improper_harmonic_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/improper_ring_omp.cpp b/src/OPENMP/improper_ring_omp.cpp
index 1be36ac71c..899727c685 100644
--- a/src/OPENMP/improper_ring_omp.cpp
+++ b/src/OPENMP/improper_ring_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/improper_ring_omp.h b/src/OPENMP/improper_ring_omp.h
index 7adce7014c..eb0efb61e9 100644
--- a/src/OPENMP/improper_ring_omp.h
+++ b/src/OPENMP/improper_ring_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/improper_umbrella_omp.cpp b/src/OPENMP/improper_umbrella_omp.cpp
index a07ac6a73f..e5d03863df 100644
--- a/src/OPENMP/improper_umbrella_omp.cpp
+++ b/src/OPENMP/improper_umbrella_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/improper_umbrella_omp.h b/src/OPENMP/improper_umbrella_omp.h
index 81f1a05787..c8ded8edc4 100644
--- a/src/OPENMP/improper_umbrella_omp.h
+++ b/src/OPENMP/improper_umbrella_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/msm_cg_omp.cpp b/src/OPENMP/msm_cg_omp.cpp
index c45e75f9a5..7fb4f7e929 100644
--- a/src/OPENMP/msm_cg_omp.cpp
+++ b/src/OPENMP/msm_cg_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/msm_cg_omp.h b/src/OPENMP/msm_cg_omp.h
index 910b40c678..7e88049679 100644
--- a/src/OPENMP/msm_cg_omp.h
+++ b/src/OPENMP/msm_cg_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/msm_omp.cpp b/src/OPENMP/msm_omp.cpp
index f4b298cc10..0a7a08a17a 100644
--- a/src/OPENMP/msm_omp.cpp
+++ b/src/OPENMP/msm_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/msm_omp.h b/src/OPENMP/msm_omp.h
index 2bad9d0db8..a982ba0535 100644
--- a/src/OPENMP/msm_omp.h
+++ b/src/OPENMP/msm_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_full_bin_atomonly_omp.cpp b/src/OPENMP/npair_full_bin_atomonly_omp.cpp
index b821ee85f7..0a37cca287 100644
--- a/src/OPENMP/npair_full_bin_atomonly_omp.cpp
+++ b/src/OPENMP/npair_full_bin_atomonly_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_full_bin_atomonly_omp.h b/src/OPENMP/npair_full_bin_atomonly_omp.h
index 1ccb6a84d0..50b1aa753c 100644
--- a/src/OPENMP/npair_full_bin_atomonly_omp.h
+++ b/src/OPENMP/npair_full_bin_atomonly_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_full_bin_ghost_omp.cpp b/src/OPENMP/npair_full_bin_ghost_omp.cpp
index f014170546..5723a418f5 100644
--- a/src/OPENMP/npair_full_bin_ghost_omp.cpp
+++ b/src/OPENMP/npair_full_bin_ghost_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_full_bin_ghost_omp.h b/src/OPENMP/npair_full_bin_ghost_omp.h
index cfc83a37a7..6de134dcf8 100644
--- a/src/OPENMP/npair_full_bin_ghost_omp.h
+++ b/src/OPENMP/npair_full_bin_ghost_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_full_bin_omp.cpp b/src/OPENMP/npair_full_bin_omp.cpp
index 106f430776..94668002a9 100644
--- a/src/OPENMP/npair_full_bin_omp.cpp
+++ b/src/OPENMP/npair_full_bin_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_full_bin_omp.h b/src/OPENMP/npair_full_bin_omp.h
index 8a1ef7ae1a..333025a1fb 100644
--- a/src/OPENMP/npair_full_bin_omp.h
+++ b/src/OPENMP/npair_full_bin_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_full_multi_old_omp.cpp b/src/OPENMP/npair_full_multi_old_omp.cpp
index 6480c55d59..f0ed6360ab 100644
--- a/src/OPENMP/npair_full_multi_old_omp.cpp
+++ b/src/OPENMP/npair_full_multi_old_omp.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_full_multi_old_omp.h b/src/OPENMP/npair_full_multi_old_omp.h
index ee8bf9024b..5d9f4c2f88 100644
--- a/src/OPENMP/npair_full_multi_old_omp.h
+++ b/src/OPENMP/npair_full_multi_old_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_full_multi_omp.cpp b/src/OPENMP/npair_full_multi_omp.cpp
index d3ff25c643..1e39838381 100644
--- a/src/OPENMP/npair_full_multi_omp.cpp
+++ b/src/OPENMP/npair_full_multi_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_full_multi_omp.h b/src/OPENMP/npair_full_multi_omp.h
index 6272a94c2a..0d71bf7bc6 100644
--- a/src/OPENMP/npair_full_multi_omp.h
+++ b/src/OPENMP/npair_full_multi_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_full_nsq_ghost_omp.cpp b/src/OPENMP/npair_full_nsq_ghost_omp.cpp
index ba268bf193..05f402a99d 100644
--- a/src/OPENMP/npair_full_nsq_ghost_omp.cpp
+++ b/src/OPENMP/npair_full_nsq_ghost_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_full_nsq_ghost_omp.h b/src/OPENMP/npair_full_nsq_ghost_omp.h
index c68e90b7a7..448354d4ba 100644
--- a/src/OPENMP/npair_full_nsq_ghost_omp.h
+++ b/src/OPENMP/npair_full_nsq_ghost_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_full_nsq_omp.cpp b/src/OPENMP/npair_full_nsq_omp.cpp
index 1c44629ba5..6349906771 100644
--- a/src/OPENMP/npair_full_nsq_omp.cpp
+++ b/src/OPENMP/npair_full_nsq_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_full_nsq_omp.h b/src/OPENMP/npair_full_nsq_omp.h
index 684a81be8e..53e913a18c 100644
--- a/src/OPENMP/npair_full_nsq_omp.h
+++ b/src/OPENMP/npair_full_nsq_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_bin_atomonly_newton_omp.cpp b/src/OPENMP/npair_half_bin_atomonly_newton_omp.cpp
index 2add88d358..1bc1199628 100644
--- a/src/OPENMP/npair_half_bin_atomonly_newton_omp.cpp
+++ b/src/OPENMP/npair_half_bin_atomonly_newton_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_bin_atomonly_newton_omp.h b/src/OPENMP/npair_half_bin_atomonly_newton_omp.h
index a74af6cd9a..dcec3aeee2 100644
--- a/src/OPENMP/npair_half_bin_atomonly_newton_omp.h
+++ b/src/OPENMP/npair_half_bin_atomonly_newton_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_bin_newtoff_ghost_omp.cpp b/src/OPENMP/npair_half_bin_newtoff_ghost_omp.cpp
index ff90dd26ed..2255033204 100644
--- a/src/OPENMP/npair_half_bin_newtoff_ghost_omp.cpp
+++ b/src/OPENMP/npair_half_bin_newtoff_ghost_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_bin_newtoff_ghost_omp.h b/src/OPENMP/npair_half_bin_newtoff_ghost_omp.h
index 264b8bba73..0258320f88 100644
--- a/src/OPENMP/npair_half_bin_newtoff_ghost_omp.h
+++ b/src/OPENMP/npair_half_bin_newtoff_ghost_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_bin_newtoff_omp.cpp b/src/OPENMP/npair_half_bin_newtoff_omp.cpp
index 796d5bf24e..36997d9bcb 100644
--- a/src/OPENMP/npair_half_bin_newtoff_omp.cpp
+++ b/src/OPENMP/npair_half_bin_newtoff_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_bin_newtoff_omp.h b/src/OPENMP/npair_half_bin_newtoff_omp.h
index d8520e58ab..e5d3034667 100644
--- a/src/OPENMP/npair_half_bin_newtoff_omp.h
+++ b/src/OPENMP/npair_half_bin_newtoff_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_bin_newton_omp.cpp b/src/OPENMP/npair_half_bin_newton_omp.cpp
index d2e6ef9743..1663a2f14c 100644
--- a/src/OPENMP/npair_half_bin_newton_omp.cpp
+++ b/src/OPENMP/npair_half_bin_newton_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_bin_newton_omp.h b/src/OPENMP/npair_half_bin_newton_omp.h
index 4f2567b4a6..68064cdf45 100644
--- a/src/OPENMP/npair_half_bin_newton_omp.h
+++ b/src/OPENMP/npair_half_bin_newton_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_bin_newton_tri_omp.cpp b/src/OPENMP/npair_half_bin_newton_tri_omp.cpp
index 9e44fd6f87..e754456ef1 100644
--- a/src/OPENMP/npair_half_bin_newton_tri_omp.cpp
+++ b/src/OPENMP/npair_half_bin_newton_tri_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_bin_newton_tri_omp.h b/src/OPENMP/npair_half_bin_newton_tri_omp.h
index a6605b6b25..90d5af5db1 100644
--- a/src/OPENMP/npair_half_bin_newton_tri_omp.h
+++ b/src/OPENMP/npair_half_bin_newton_tri_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_multi_newtoff_omp.cpp b/src/OPENMP/npair_half_multi_newtoff_omp.cpp
index d4a63cb9e8..1b65653f76 100644
--- a/src/OPENMP/npair_half_multi_newtoff_omp.cpp
+++ b/src/OPENMP/npair_half_multi_newtoff_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_multi_newtoff_omp.h b/src/OPENMP/npair_half_multi_newtoff_omp.h
index 46e3556b5b..658f41f926 100644
--- a/src/OPENMP/npair_half_multi_newtoff_omp.h
+++ b/src/OPENMP/npair_half_multi_newtoff_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_multi_newton_omp.cpp b/src/OPENMP/npair_half_multi_newton_omp.cpp
index 9ad740a043..8add1d3703 100644
--- a/src/OPENMP/npair_half_multi_newton_omp.cpp
+++ b/src/OPENMP/npair_half_multi_newton_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_multi_newton_omp.h b/src/OPENMP/npair_half_multi_newton_omp.h
index cd0b033de0..44bee84653 100644
--- a/src/OPENMP/npair_half_multi_newton_omp.h
+++ b/src/OPENMP/npair_half_multi_newton_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_multi_newton_tri_omp.cpp b/src/OPENMP/npair_half_multi_newton_tri_omp.cpp
index 71f1605366..a152d011a7 100644
--- a/src/OPENMP/npair_half_multi_newton_tri_omp.cpp
+++ b/src/OPENMP/npair_half_multi_newton_tri_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_multi_newton_tri_omp.h b/src/OPENMP/npair_half_multi_newton_tri_omp.h
index 431b24a557..21731f4f0b 100644
--- a/src/OPENMP/npair_half_multi_newton_tri_omp.h
+++ b/src/OPENMP/npair_half_multi_newton_tri_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_multi_old_newtoff_omp.cpp b/src/OPENMP/npair_half_multi_old_newtoff_omp.cpp
index 79120c905c..ac5e9dae04 100644
--- a/src/OPENMP/npair_half_multi_old_newtoff_omp.cpp
+++ b/src/OPENMP/npair_half_multi_old_newtoff_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_multi_old_newtoff_omp.h b/src/OPENMP/npair_half_multi_old_newtoff_omp.h
index 587997cf8e..26484d6c5b 100644
--- a/src/OPENMP/npair_half_multi_old_newtoff_omp.h
+++ b/src/OPENMP/npair_half_multi_old_newtoff_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_multi_old_newton_omp.cpp b/src/OPENMP/npair_half_multi_old_newton_omp.cpp
index 8588796a15..baa9dd0724 100644
--- a/src/OPENMP/npair_half_multi_old_newton_omp.cpp
+++ b/src/OPENMP/npair_half_multi_old_newton_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_multi_old_newton_omp.h b/src/OPENMP/npair_half_multi_old_newton_omp.h
index 7c78d50946..8182b49bd7 100644
--- a/src/OPENMP/npair_half_multi_old_newton_omp.h
+++ b/src/OPENMP/npair_half_multi_old_newton_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_multi_old_newton_tri_omp.cpp b/src/OPENMP/npair_half_multi_old_newton_tri_omp.cpp
index 78430df20e..e4895ff1a9 100644
--- a/src/OPENMP/npair_half_multi_old_newton_tri_omp.cpp
+++ b/src/OPENMP/npair_half_multi_old_newton_tri_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_multi_old_newton_tri_omp.h b/src/OPENMP/npair_half_multi_old_newton_tri_omp.h
index 7ddb75efc3..5efb007dc1 100644
--- a/src/OPENMP/npair_half_multi_old_newton_tri_omp.h
+++ b/src/OPENMP/npair_half_multi_old_newton_tri_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_nsq_newtoff_ghost_omp.cpp b/src/OPENMP/npair_half_nsq_newtoff_ghost_omp.cpp
index 7776f62cda..388e51e1af 100644
--- a/src/OPENMP/npair_half_nsq_newtoff_ghost_omp.cpp
+++ b/src/OPENMP/npair_half_nsq_newtoff_ghost_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_nsq_newtoff_ghost_omp.h b/src/OPENMP/npair_half_nsq_newtoff_ghost_omp.h
index 0234c420dc..4df15104c3 100644
--- a/src/OPENMP/npair_half_nsq_newtoff_ghost_omp.h
+++ b/src/OPENMP/npair_half_nsq_newtoff_ghost_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_nsq_newtoff_omp.cpp b/src/OPENMP/npair_half_nsq_newtoff_omp.cpp
index 12883967d5..002ea37e6b 100644
--- a/src/OPENMP/npair_half_nsq_newtoff_omp.cpp
+++ b/src/OPENMP/npair_half_nsq_newtoff_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_nsq_newtoff_omp.h b/src/OPENMP/npair_half_nsq_newtoff_omp.h
index 364c9deb9a..47a03750f7 100644
--- a/src/OPENMP/npair_half_nsq_newtoff_omp.h
+++ b/src/OPENMP/npair_half_nsq_newtoff_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_nsq_newton_omp.cpp b/src/OPENMP/npair_half_nsq_newton_omp.cpp
index 92c62d4a09..cb08cb7f7a 100644
--- a/src/OPENMP/npair_half_nsq_newton_omp.cpp
+++ b/src/OPENMP/npair_half_nsq_newton_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_nsq_newton_omp.h b/src/OPENMP/npair_half_nsq_newton_omp.h
index f34558d98a..00e975d389 100644
--- a/src/OPENMP/npair_half_nsq_newton_omp.h
+++ b/src/OPENMP/npair_half_nsq_newton_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_respa_bin_newtoff_omp.cpp b/src/OPENMP/npair_half_respa_bin_newtoff_omp.cpp
index ced2fac83d..c6be04419d 100644
--- a/src/OPENMP/npair_half_respa_bin_newtoff_omp.cpp
+++ b/src/OPENMP/npair_half_respa_bin_newtoff_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_respa_bin_newtoff_omp.h b/src/OPENMP/npair_half_respa_bin_newtoff_omp.h
index 3a488b68b8..8ad6209d21 100644
--- a/src/OPENMP/npair_half_respa_bin_newtoff_omp.h
+++ b/src/OPENMP/npair_half_respa_bin_newtoff_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_respa_bin_newton_omp.cpp b/src/OPENMP/npair_half_respa_bin_newton_omp.cpp
index 372f0e0715..51fc7a2ed8 100644
--- a/src/OPENMP/npair_half_respa_bin_newton_omp.cpp
+++ b/src/OPENMP/npair_half_respa_bin_newton_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_respa_bin_newton_omp.h b/src/OPENMP/npair_half_respa_bin_newton_omp.h
index 5c7d397453..695d0ce627 100644
--- a/src/OPENMP/npair_half_respa_bin_newton_omp.h
+++ b/src/OPENMP/npair_half_respa_bin_newton_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_respa_bin_newton_tri_omp.cpp b/src/OPENMP/npair_half_respa_bin_newton_tri_omp.cpp
index 59305ec667..c998f71290 100644
--- a/src/OPENMP/npair_half_respa_bin_newton_tri_omp.cpp
+++ b/src/OPENMP/npair_half_respa_bin_newton_tri_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_respa_bin_newton_tri_omp.h b/src/OPENMP/npair_half_respa_bin_newton_tri_omp.h
index 9120239d2d..df45372960 100644
--- a/src/OPENMP/npair_half_respa_bin_newton_tri_omp.h
+++ b/src/OPENMP/npair_half_respa_bin_newton_tri_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_respa_nsq_newtoff_omp.cpp b/src/OPENMP/npair_half_respa_nsq_newtoff_omp.cpp
index 8f99a66b6b..1167a7601b 100644
--- a/src/OPENMP/npair_half_respa_nsq_newtoff_omp.cpp
+++ b/src/OPENMP/npair_half_respa_nsq_newtoff_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_respa_nsq_newtoff_omp.h b/src/OPENMP/npair_half_respa_nsq_newtoff_omp.h
index b8439f2988..abd28fd51b 100644
--- a/src/OPENMP/npair_half_respa_nsq_newtoff_omp.h
+++ b/src/OPENMP/npair_half_respa_nsq_newtoff_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_respa_nsq_newton_omp.cpp b/src/OPENMP/npair_half_respa_nsq_newton_omp.cpp
index a2b055355a..6604861f74 100644
--- a/src/OPENMP/npair_half_respa_nsq_newton_omp.cpp
+++ b/src/OPENMP/npair_half_respa_nsq_newton_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_respa_nsq_newton_omp.h b/src/OPENMP/npair_half_respa_nsq_newton_omp.h
index 6e334ea2dc..d949ef7e93 100644
--- a/src/OPENMP/npair_half_respa_nsq_newton_omp.h
+++ b/src/OPENMP/npair_half_respa_nsq_newton_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_size_bin_newtoff_omp.cpp b/src/OPENMP/npair_half_size_bin_newtoff_omp.cpp
index 07082868f6..c205b67539 100644
--- a/src/OPENMP/npair_half_size_bin_newtoff_omp.cpp
+++ b/src/OPENMP/npair_half_size_bin_newtoff_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_size_bin_newtoff_omp.h b/src/OPENMP/npair_half_size_bin_newtoff_omp.h
index 7853c5ca00..a91836b152 100644
--- a/src/OPENMP/npair_half_size_bin_newtoff_omp.h
+++ b/src/OPENMP/npair_half_size_bin_newtoff_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_size_bin_newton_omp.cpp b/src/OPENMP/npair_half_size_bin_newton_omp.cpp
index 42a74f13aa..628057d41d 100644
--- a/src/OPENMP/npair_half_size_bin_newton_omp.cpp
+++ b/src/OPENMP/npair_half_size_bin_newton_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_size_bin_newton_omp.h b/src/OPENMP/npair_half_size_bin_newton_omp.h
index 708ae2a18a..efc554bb3c 100644
--- a/src/OPENMP/npair_half_size_bin_newton_omp.h
+++ b/src/OPENMP/npair_half_size_bin_newton_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_size_bin_newton_tri_omp.cpp b/src/OPENMP/npair_half_size_bin_newton_tri_omp.cpp
index 5a77de0796..c320296442 100644
--- a/src/OPENMP/npair_half_size_bin_newton_tri_omp.cpp
+++ b/src/OPENMP/npair_half_size_bin_newton_tri_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_size_bin_newton_tri_omp.h b/src/OPENMP/npair_half_size_bin_newton_tri_omp.h
index ec2b2db476..65b46395ca 100644
--- a/src/OPENMP/npair_half_size_bin_newton_tri_omp.h
+++ b/src/OPENMP/npair_half_size_bin_newton_tri_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_size_multi_newtoff_omp.cpp b/src/OPENMP/npair_half_size_multi_newtoff_omp.cpp
index d58d250209..73564a150c 100644
--- a/src/OPENMP/npair_half_size_multi_newtoff_omp.cpp
+++ b/src/OPENMP/npair_half_size_multi_newtoff_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_size_multi_newtoff_omp.h b/src/OPENMP/npair_half_size_multi_newtoff_omp.h
index 59c175382d..2e58d9ea38 100644
--- a/src/OPENMP/npair_half_size_multi_newtoff_omp.h
+++ b/src/OPENMP/npair_half_size_multi_newtoff_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_size_multi_newton_omp.cpp b/src/OPENMP/npair_half_size_multi_newton_omp.cpp
index 3190131442..0ed843ea0b 100644
--- a/src/OPENMP/npair_half_size_multi_newton_omp.cpp
+++ b/src/OPENMP/npair_half_size_multi_newton_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_size_multi_newton_omp.h b/src/OPENMP/npair_half_size_multi_newton_omp.h
index b235fd2d28..99f9174913 100644
--- a/src/OPENMP/npair_half_size_multi_newton_omp.h
+++ b/src/OPENMP/npair_half_size_multi_newton_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_size_multi_newton_tri_omp.cpp b/src/OPENMP/npair_half_size_multi_newton_tri_omp.cpp
index 717e023f4a..9a0ead482b 100644
--- a/src/OPENMP/npair_half_size_multi_newton_tri_omp.cpp
+++ b/src/OPENMP/npair_half_size_multi_newton_tri_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_size_multi_newton_tri_omp.h b/src/OPENMP/npair_half_size_multi_newton_tri_omp.h
index 117acb2a04..d4f6eacc27 100644
--- a/src/OPENMP/npair_half_size_multi_newton_tri_omp.h
+++ b/src/OPENMP/npair_half_size_multi_newton_tri_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_size_multi_old_newtoff_omp.cpp b/src/OPENMP/npair_half_size_multi_old_newtoff_omp.cpp
index 37dbe9cc53..c368e71095 100644
--- a/src/OPENMP/npair_half_size_multi_old_newtoff_omp.cpp
+++ b/src/OPENMP/npair_half_size_multi_old_newtoff_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_size_multi_old_newtoff_omp.h b/src/OPENMP/npair_half_size_multi_old_newtoff_omp.h
index 7dc8028643..05eb0a5269 100644
--- a/src/OPENMP/npair_half_size_multi_old_newtoff_omp.h
+++ b/src/OPENMP/npair_half_size_multi_old_newtoff_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_size_multi_old_newton_omp.cpp b/src/OPENMP/npair_half_size_multi_old_newton_omp.cpp
index 789ed33e6b..187efe04d1 100644
--- a/src/OPENMP/npair_half_size_multi_old_newton_omp.cpp
+++ b/src/OPENMP/npair_half_size_multi_old_newton_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_size_multi_old_newton_omp.h b/src/OPENMP/npair_half_size_multi_old_newton_omp.h
index 5644b34dbe..70ae082dbb 100644
--- a/src/OPENMP/npair_half_size_multi_old_newton_omp.h
+++ b/src/OPENMP/npair_half_size_multi_old_newton_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_size_multi_old_newton_tri_omp.cpp b/src/OPENMP/npair_half_size_multi_old_newton_tri_omp.cpp
index 8302d9fab2..c74b191f66 100644
--- a/src/OPENMP/npair_half_size_multi_old_newton_tri_omp.cpp
+++ b/src/OPENMP/npair_half_size_multi_old_newton_tri_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_size_multi_old_newton_tri_omp.h b/src/OPENMP/npair_half_size_multi_old_newton_tri_omp.h
index 124e72c8e6..3c1765b668 100644
--- a/src/OPENMP/npair_half_size_multi_old_newton_tri_omp.h
+++ b/src/OPENMP/npair_half_size_multi_old_newton_tri_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_size_nsq_newtoff_omp.cpp b/src/OPENMP/npair_half_size_nsq_newtoff_omp.cpp
index 7f4b22e729..020551bd8e 100644
--- a/src/OPENMP/npair_half_size_nsq_newtoff_omp.cpp
+++ b/src/OPENMP/npair_half_size_nsq_newtoff_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_size_nsq_newtoff_omp.h b/src/OPENMP/npair_half_size_nsq_newtoff_omp.h
index ee022b0cf5..93f038eed4 100644
--- a/src/OPENMP/npair_half_size_nsq_newtoff_omp.h
+++ b/src/OPENMP/npair_half_size_nsq_newtoff_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_size_nsq_newton_omp.cpp b/src/OPENMP/npair_half_size_nsq_newton_omp.cpp
index 9262b869af..35dc42ec5b 100644
--- a/src/OPENMP/npair_half_size_nsq_newton_omp.cpp
+++ b/src/OPENMP/npair_half_size_nsq_newton_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_half_size_nsq_newton_omp.h b/src/OPENMP/npair_half_size_nsq_newton_omp.h
index 5929a8ec49..9a7e912007 100644
--- a/src/OPENMP/npair_half_size_nsq_newton_omp.h
+++ b/src/OPENMP/npair_half_size_nsq_newton_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_halffull_newtoff_omp.cpp b/src/OPENMP/npair_halffull_newtoff_omp.cpp
index 9abbbae48f..379ae149f8 100644
--- a/src/OPENMP/npair_halffull_newtoff_omp.cpp
+++ b/src/OPENMP/npair_halffull_newtoff_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_halffull_newtoff_omp.h b/src/OPENMP/npair_halffull_newtoff_omp.h
index a9b89814a4..f0ff24dcf9 100644
--- a/src/OPENMP/npair_halffull_newtoff_omp.h
+++ b/src/OPENMP/npair_halffull_newtoff_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_halffull_newton_omp.cpp b/src/OPENMP/npair_halffull_newton_omp.cpp
index 66b4e4b3b6..abd5f7eacb 100644
--- a/src/OPENMP/npair_halffull_newton_omp.cpp
+++ b/src/OPENMP/npair_halffull_newton_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_halffull_newton_omp.h b/src/OPENMP/npair_halffull_newton_omp.h
index 9a6339b934..3ce9fd9ebe 100644
--- a/src/OPENMP/npair_halffull_newton_omp.h
+++ b/src/OPENMP/npair_halffull_newton_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_omp.h b/src/OPENMP/npair_omp.h
index b9ac9b2cc6..318fddfd54 100644
--- a/src/OPENMP/npair_omp.h
+++ b/src/OPENMP/npair_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/npair_skip_omp.h b/src/OPENMP/npair_skip_omp.h
index 7f5daa6791..ce61968c17 100644
--- a/src/OPENMP/npair_skip_omp.h
+++ b/src/OPENMP/npair_skip_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_adp_omp.cpp b/src/OPENMP/pair_adp_omp.cpp
index 93a0fa1215..f04518eebb 100644
--- a/src/OPENMP/pair_adp_omp.cpp
+++ b/src/OPENMP/pair_adp_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_adp_omp.h b/src/OPENMP/pair_adp_omp.h
index f1df192f0e..aa724a7b5c 100644
--- a/src/OPENMP/pair_adp_omp.h
+++ b/src/OPENMP/pair_adp_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_agni_omp.cpp b/src/OPENMP/pair_agni_omp.cpp
index 4719d7e4a4..9d025a1b0a 100644
--- a/src/OPENMP/pair_agni_omp.cpp
+++ b/src/OPENMP/pair_agni_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_agni_omp.h b/src/OPENMP/pair_agni_omp.h
index 9288b982cf..a9fcf13890 100644
--- a/src/OPENMP/pair_agni_omp.h
+++ b/src/OPENMP/pair_agni_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_airebo_morse_omp.cpp b/src/OPENMP/pair_airebo_morse_omp.cpp
index 965f895add..03468a629f 100644
--- a/src/OPENMP/pair_airebo_morse_omp.cpp
+++ b/src/OPENMP/pair_airebo_morse_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_airebo_morse_omp.h b/src/OPENMP/pair_airebo_morse_omp.h
index b7212b1b1c..dae7723b8a 100644
--- a/src/OPENMP/pair_airebo_morse_omp.h
+++ b/src/OPENMP/pair_airebo_morse_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_airebo_omp.cpp b/src/OPENMP/pair_airebo_omp.cpp
index 6e7491787a..f5cd8ffd9d 100644
--- a/src/OPENMP/pair_airebo_omp.cpp
+++ b/src/OPENMP/pair_airebo_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_airebo_omp.h b/src/OPENMP/pair_airebo_omp.h
index 5f94c6d13a..2e821940cf 100644
--- a/src/OPENMP/pair_airebo_omp.h
+++ b/src/OPENMP/pair_airebo_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
diff --git a/src/OPENMP/pair_beck_omp.cpp b/src/OPENMP/pair_beck_omp.cpp
index dae9decc0e..107c348c4c 100644
--- a/src/OPENMP/pair_beck_omp.cpp
+++ b/src/OPENMP/pair_beck_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_beck_omp.h b/src/OPENMP/pair_beck_omp.h
index 55bf4db335..6855ad0db0 100644
--- a/src/OPENMP/pair_beck_omp.h
+++ b/src/OPENMP/pair_beck_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_born_coul_long_omp.cpp b/src/OPENMP/pair_born_coul_long_omp.cpp
index 9d52b6cc8c..0f51a3a5cc 100644
--- a/src/OPENMP/pair_born_coul_long_omp.cpp
+++ b/src/OPENMP/pair_born_coul_long_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_born_coul_long_omp.h b/src/OPENMP/pair_born_coul_long_omp.h
index e61353cbcd..d320eb18e2 100644
--- a/src/OPENMP/pair_born_coul_long_omp.h
+++ b/src/OPENMP/pair_born_coul_long_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_born_coul_msm_omp.cpp b/src/OPENMP/pair_born_coul_msm_omp.cpp
index ec6cb989c3..d168a2865f 100644
--- a/src/OPENMP/pair_born_coul_msm_omp.cpp
+++ b/src/OPENMP/pair_born_coul_msm_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_born_coul_msm_omp.h b/src/OPENMP/pair_born_coul_msm_omp.h
index 34f81b2eac..90bbbc4e35 100644
--- a/src/OPENMP/pair_born_coul_msm_omp.h
+++ b/src/OPENMP/pair_born_coul_msm_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_born_coul_wolf_omp.cpp b/src/OPENMP/pair_born_coul_wolf_omp.cpp
index af6771fd9c..1f57a8578f 100644
--- a/src/OPENMP/pair_born_coul_wolf_omp.cpp
+++ b/src/OPENMP/pair_born_coul_wolf_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_born_coul_wolf_omp.h b/src/OPENMP/pair_born_coul_wolf_omp.h
index afcfe41fe6..6c7c183edb 100644
--- a/src/OPENMP/pair_born_coul_wolf_omp.h
+++ b/src/OPENMP/pair_born_coul_wolf_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_born_omp.cpp b/src/OPENMP/pair_born_omp.cpp
index 673136b00b..8a449cb656 100644
--- a/src/OPENMP/pair_born_omp.cpp
+++ b/src/OPENMP/pair_born_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_born_omp.h b/src/OPENMP/pair_born_omp.h
index dfa262f300..d49f355cab 100644
--- a/src/OPENMP/pair_born_omp.h
+++ b/src/OPENMP/pair_born_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_brownian_omp.cpp b/src/OPENMP/pair_brownian_omp.cpp
index b34b854d74..de095bb063 100644
--- a/src/OPENMP/pair_brownian_omp.cpp
+++ b/src/OPENMP/pair_brownian_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_brownian_omp.h b/src/OPENMP/pair_brownian_omp.h
index 53abf600a4..b0b452dff8 100644
--- a/src/OPENMP/pair_brownian_omp.h
+++ b/src/OPENMP/pair_brownian_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_brownian_poly_omp.cpp b/src/OPENMP/pair_brownian_poly_omp.cpp
index 1ccd753fbe..2d28c47a1d 100644
--- a/src/OPENMP/pair_brownian_poly_omp.cpp
+++ b/src/OPENMP/pair_brownian_poly_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_brownian_poly_omp.h b/src/OPENMP/pair_brownian_poly_omp.h
index 9ff184fb78..adf1419ae3 100644
--- a/src/OPENMP/pair_brownian_poly_omp.h
+++ b/src/OPENMP/pair_brownian_poly_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_buck_coul_cut_omp.cpp b/src/OPENMP/pair_buck_coul_cut_omp.cpp
index 4f086932db..18d2a20c76 100644
--- a/src/OPENMP/pair_buck_coul_cut_omp.cpp
+++ b/src/OPENMP/pair_buck_coul_cut_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_buck_coul_cut_omp.h b/src/OPENMP/pair_buck_coul_cut_omp.h
index 5e714853d8..ee454cfc72 100644
--- a/src/OPENMP/pair_buck_coul_cut_omp.h
+++ b/src/OPENMP/pair_buck_coul_cut_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_buck_coul_long_omp.cpp b/src/OPENMP/pair_buck_coul_long_omp.cpp
index 0b4f26bf52..da4b0bb5b0 100644
--- a/src/OPENMP/pair_buck_coul_long_omp.cpp
+++ b/src/OPENMP/pair_buck_coul_long_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_buck_coul_long_omp.h b/src/OPENMP/pair_buck_coul_long_omp.h
index 2bca674344..aba5902ea0 100644
--- a/src/OPENMP/pair_buck_coul_long_omp.h
+++ b/src/OPENMP/pair_buck_coul_long_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_buck_coul_msm_omp.cpp b/src/OPENMP/pair_buck_coul_msm_omp.cpp
index e859a0e284..b4ecaf7663 100644
--- a/src/OPENMP/pair_buck_coul_msm_omp.cpp
+++ b/src/OPENMP/pair_buck_coul_msm_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_buck_coul_msm_omp.h b/src/OPENMP/pair_buck_coul_msm_omp.h
index a04f7a3f95..75b33b72fe 100644
--- a/src/OPENMP/pair_buck_coul_msm_omp.h
+++ b/src/OPENMP/pair_buck_coul_msm_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_buck_long_coul_long_omp.cpp b/src/OPENMP/pair_buck_long_coul_long_omp.cpp
index 372c993a8d..bb1bdd9f2a 100644
--- a/src/OPENMP/pair_buck_long_coul_long_omp.cpp
+++ b/src/OPENMP/pair_buck_long_coul_long_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_buck_long_coul_long_omp.h b/src/OPENMP/pair_buck_long_coul_long_omp.h
index 98425350ad..ecbc913f8d 100644
--- a/src/OPENMP/pair_buck_long_coul_long_omp.h
+++ b/src/OPENMP/pair_buck_long_coul_long_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_buck_omp.cpp b/src/OPENMP/pair_buck_omp.cpp
index 285e2fadde..2426d5c872 100644
--- a/src/OPENMP/pair_buck_omp.cpp
+++ b/src/OPENMP/pair_buck_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_buck_omp.h b/src/OPENMP/pair_buck_omp.h
index bea2608044..07ab0522ac 100644
--- a/src/OPENMP/pair_buck_omp.h
+++ b/src/OPENMP/pair_buck_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_colloid_omp.cpp b/src/OPENMP/pair_colloid_omp.cpp
index 64a7d06322..b6ec22dd51 100644
--- a/src/OPENMP/pair_colloid_omp.cpp
+++ b/src/OPENMP/pair_colloid_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_colloid_omp.h b/src/OPENMP/pair_colloid_omp.h
index f433c57723..618bdf2734 100644
--- a/src/OPENMP/pair_colloid_omp.h
+++ b/src/OPENMP/pair_colloid_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_comb_omp.cpp b/src/OPENMP/pair_comb_omp.cpp
index b3306d678c..aceff6e111 100644
--- a/src/OPENMP/pair_comb_omp.cpp
+++ b/src/OPENMP/pair_comb_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_comb_omp.h b/src/OPENMP/pair_comb_omp.h
index 0eedff3b5f..d15c84b745 100644
--- a/src/OPENMP/pair_comb_omp.h
+++ b/src/OPENMP/pair_comb_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
diff --git a/src/OPENMP/pair_coul_cut_global_omp.cpp b/src/OPENMP/pair_coul_cut_global_omp.cpp
index 7305f9c025..c4236295a1 100644
--- a/src/OPENMP/pair_coul_cut_global_omp.cpp
+++ b/src/OPENMP/pair_coul_cut_global_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_coul_cut_global_omp.h b/src/OPENMP/pair_coul_cut_global_omp.h
index f71d6afe21..7befef833e 100644
--- a/src/OPENMP/pair_coul_cut_global_omp.h
+++ b/src/OPENMP/pair_coul_cut_global_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_coul_cut_omp.cpp b/src/OPENMP/pair_coul_cut_omp.cpp
index 884fe532be..a406695375 100644
--- a/src/OPENMP/pair_coul_cut_omp.cpp
+++ b/src/OPENMP/pair_coul_cut_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_coul_cut_omp.h b/src/OPENMP/pair_coul_cut_omp.h
index 218ff4cfc2..9b89265186 100644
--- a/src/OPENMP/pair_coul_cut_omp.h
+++ b/src/OPENMP/pair_coul_cut_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_coul_cut_soft_omp.cpp b/src/OPENMP/pair_coul_cut_soft_omp.cpp
index 6b16d71442..47dc63fb08 100644
--- a/src/OPENMP/pair_coul_cut_soft_omp.cpp
+++ b/src/OPENMP/pair_coul_cut_soft_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_coul_cut_soft_omp.h b/src/OPENMP/pair_coul_cut_soft_omp.h
index b2ecc64b80..0f652fcdc5 100644
--- a/src/OPENMP/pair_coul_cut_soft_omp.h
+++ b/src/OPENMP/pair_coul_cut_soft_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_coul_debye_omp.cpp b/src/OPENMP/pair_coul_debye_omp.cpp
index 622a84da95..7e609a12ab 100644
--- a/src/OPENMP/pair_coul_debye_omp.cpp
+++ b/src/OPENMP/pair_coul_debye_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_coul_debye_omp.h b/src/OPENMP/pair_coul_debye_omp.h
index e1b67a7d26..bca15e01cd 100644
--- a/src/OPENMP/pair_coul_debye_omp.h
+++ b/src/OPENMP/pair_coul_debye_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_coul_diel_omp.cpp b/src/OPENMP/pair_coul_diel_omp.cpp
index 4de5b69f7e..36de394a2a 100644
--- a/src/OPENMP/pair_coul_diel_omp.cpp
+++ b/src/OPENMP/pair_coul_diel_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_coul_diel_omp.h b/src/OPENMP/pair_coul_diel_omp.h
index 4c7c386e86..dd91715e6b 100644
--- a/src/OPENMP/pair_coul_diel_omp.h
+++ b/src/OPENMP/pair_coul_diel_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_coul_dsf_omp.cpp b/src/OPENMP/pair_coul_dsf_omp.cpp
index e36c12172f..4609288d24 100644
--- a/src/OPENMP/pair_coul_dsf_omp.cpp
+++ b/src/OPENMP/pair_coul_dsf_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_coul_dsf_omp.h b/src/OPENMP/pair_coul_dsf_omp.h
index d0aa45c11c..47f8071d61 100644
--- a/src/OPENMP/pair_coul_dsf_omp.h
+++ b/src/OPENMP/pair_coul_dsf_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_coul_long_omp.cpp b/src/OPENMP/pair_coul_long_omp.cpp
index a54dc8c966..b8c7423e76 100644
--- a/src/OPENMP/pair_coul_long_omp.cpp
+++ b/src/OPENMP/pair_coul_long_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_coul_long_omp.h b/src/OPENMP/pair_coul_long_omp.h
index cbe876f3d4..55c6acf559 100644
--- a/src/OPENMP/pair_coul_long_omp.h
+++ b/src/OPENMP/pair_coul_long_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_coul_long_soft_omp.cpp b/src/OPENMP/pair_coul_long_soft_omp.cpp
index b7d9cfc2fa..3670a219b6 100644
--- a/src/OPENMP/pair_coul_long_soft_omp.cpp
+++ b/src/OPENMP/pair_coul_long_soft_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_coul_long_soft_omp.h b/src/OPENMP/pair_coul_long_soft_omp.h
index 6cee02c424..dd3671d7ef 100644
--- a/src/OPENMP/pair_coul_long_soft_omp.h
+++ b/src/OPENMP/pair_coul_long_soft_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_coul_msm_omp.cpp b/src/OPENMP/pair_coul_msm_omp.cpp
index bf18009117..b2327e1e9e 100644
--- a/src/OPENMP/pair_coul_msm_omp.cpp
+++ b/src/OPENMP/pair_coul_msm_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_coul_msm_omp.h b/src/OPENMP/pair_coul_msm_omp.h
index 65ac5d320b..80c295af91 100644
--- a/src/OPENMP/pair_coul_msm_omp.h
+++ b/src/OPENMP/pair_coul_msm_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_coul_wolf_omp.cpp b/src/OPENMP/pair_coul_wolf_omp.cpp
index 520fe790b7..229e6b7991 100644
--- a/src/OPENMP/pair_coul_wolf_omp.cpp
+++ b/src/OPENMP/pair_coul_wolf_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_coul_wolf_omp.h b/src/OPENMP/pair_coul_wolf_omp.h
index 47aadd7443..663745bf73 100644
--- a/src/OPENMP/pair_coul_wolf_omp.h
+++ b/src/OPENMP/pair_coul_wolf_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_dpd_omp.cpp b/src/OPENMP/pair_dpd_omp.cpp
index 8d47a6d8b6..2babd4b24b 100644
--- a/src/OPENMP/pair_dpd_omp.cpp
+++ b/src/OPENMP/pair_dpd_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_dpd_omp.h b/src/OPENMP/pair_dpd_omp.h
index 4b004ad81e..85d0e6d527 100644
--- a/src/OPENMP/pair_dpd_omp.h
+++ b/src/OPENMP/pair_dpd_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_dpd_tstat_omp.cpp b/src/OPENMP/pair_dpd_tstat_omp.cpp
index 7909a1b8c1..ccd452ea9a 100644
--- a/src/OPENMP/pair_dpd_tstat_omp.cpp
+++ b/src/OPENMP/pair_dpd_tstat_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_dpd_tstat_omp.h b/src/OPENMP/pair_dpd_tstat_omp.h
index b9cbe902f7..6a658ace36 100644
--- a/src/OPENMP/pair_dpd_tstat_omp.h
+++ b/src/OPENMP/pair_dpd_tstat_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_eam_alloy_omp.cpp b/src/OPENMP/pair_eam_alloy_omp.cpp
index 4914186f46..815da0831e 100644
--- a/src/OPENMP/pair_eam_alloy_omp.cpp
+++ b/src/OPENMP/pair_eam_alloy_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_eam_alloy_omp.h b/src/OPENMP/pair_eam_alloy_omp.h
index 38e32ddedf..7ce3d08447 100644
--- a/src/OPENMP/pair_eam_alloy_omp.h
+++ b/src/OPENMP/pair_eam_alloy_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_eam_fs_omp.cpp b/src/OPENMP/pair_eam_fs_omp.cpp
index ea7bb11794..c35d975496 100644
--- a/src/OPENMP/pair_eam_fs_omp.cpp
+++ b/src/OPENMP/pair_eam_fs_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_eam_fs_omp.h b/src/OPENMP/pair_eam_fs_omp.h
index c68de71623..4f73f00b28 100644
--- a/src/OPENMP/pair_eam_fs_omp.h
+++ b/src/OPENMP/pair_eam_fs_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_eam_omp.cpp b/src/OPENMP/pair_eam_omp.cpp
index b3c963c3df..e99fbedbb7 100644
--- a/src/OPENMP/pair_eam_omp.cpp
+++ b/src/OPENMP/pair_eam_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_eam_omp.h b/src/OPENMP/pair_eam_omp.h
index 3401241808..1be24fc18a 100644
--- a/src/OPENMP/pair_eam_omp.h
+++ b/src/OPENMP/pair_eam_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_edip_omp.cpp b/src/OPENMP/pair_edip_omp.cpp
index 15619c277a..7c31f0db78 100644
--- a/src/OPENMP/pair_edip_omp.cpp
+++ b/src/OPENMP/pair_edip_omp.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_edip_omp.h b/src/OPENMP/pair_edip_omp.h
index e9afe243ab..25c682e7a9 100644
--- a/src/OPENMP/pair_edip_omp.h
+++ b/src/OPENMP/pair_edip_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
diff --git a/src/OPENMP/pair_eim_omp.cpp b/src/OPENMP/pair_eim_omp.cpp
index aa6d2532f5..3e2fc39730 100644
--- a/src/OPENMP/pair_eim_omp.cpp
+++ b/src/OPENMP/pair_eim_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_eim_omp.h b/src/OPENMP/pair_eim_omp.h
index 708c15243f..ab187ec222 100644
--- a/src/OPENMP/pair_eim_omp.h
+++ b/src/OPENMP/pair_eim_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_gauss_cut_omp.cpp b/src/OPENMP/pair_gauss_cut_omp.cpp
index 2460d66334..f138c48ef9 100644
--- a/src/OPENMP/pair_gauss_cut_omp.cpp
+++ b/src/OPENMP/pair_gauss_cut_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_gauss_cut_omp.h b/src/OPENMP/pair_gauss_cut_omp.h
index 3ed1603222..7fd0bef317 100644
--- a/src/OPENMP/pair_gauss_cut_omp.h
+++ b/src/OPENMP/pair_gauss_cut_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_gauss_omp.cpp b/src/OPENMP/pair_gauss_omp.cpp
index 3cdbb360e7..12c197e768 100644
--- a/src/OPENMP/pair_gauss_omp.cpp
+++ b/src/OPENMP/pair_gauss_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_gauss_omp.h b/src/OPENMP/pair_gauss_omp.h
index 4cda138e48..09f602fc9a 100644
--- a/src/OPENMP/pair_gauss_omp.h
+++ b/src/OPENMP/pair_gauss_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_gayberne_omp.cpp b/src/OPENMP/pair_gayberne_omp.cpp
index e756e580a7..7d53140ef6 100644
--- a/src/OPENMP/pair_gayberne_omp.cpp
+++ b/src/OPENMP/pair_gayberne_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_gayberne_omp.h b/src/OPENMP/pair_gayberne_omp.h
index 3038f0faf6..7356743903 100644
--- a/src/OPENMP/pair_gayberne_omp.h
+++ b/src/OPENMP/pair_gayberne_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_gran_hertz_history_omp.cpp b/src/OPENMP/pair_gran_hertz_history_omp.cpp
index 66be06020f..99439bec88 100644
--- a/src/OPENMP/pair_gran_hertz_history_omp.cpp
+++ b/src/OPENMP/pair_gran_hertz_history_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_gran_hertz_history_omp.h b/src/OPENMP/pair_gran_hertz_history_omp.h
index 393104d0d8..a03a4a892a 100644
--- a/src/OPENMP/pair_gran_hertz_history_omp.h
+++ b/src/OPENMP/pair_gran_hertz_history_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_gran_hooke_history_omp.cpp b/src/OPENMP/pair_gran_hooke_history_omp.cpp
index 8dad7f463a..98987ed62f 100644
--- a/src/OPENMP/pair_gran_hooke_history_omp.cpp
+++ b/src/OPENMP/pair_gran_hooke_history_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_gran_hooke_history_omp.h b/src/OPENMP/pair_gran_hooke_history_omp.h
index c07a847fab..c2650cfe1f 100644
--- a/src/OPENMP/pair_gran_hooke_history_omp.h
+++ b/src/OPENMP/pair_gran_hooke_history_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_gran_hooke_omp.cpp b/src/OPENMP/pair_gran_hooke_omp.cpp
index bfe91b63da..ac98610eca 100644
--- a/src/OPENMP/pair_gran_hooke_omp.cpp
+++ b/src/OPENMP/pair_gran_hooke_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_gran_hooke_omp.h b/src/OPENMP/pair_gran_hooke_omp.h
index 153290a780..fc66fa807f 100644
--- a/src/OPENMP/pair_gran_hooke_omp.h
+++ b/src/OPENMP/pair_gran_hooke_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_harmonic_cut_omp.cpp b/src/OPENMP/pair_harmonic_cut_omp.cpp
index d7540d7c11..530c9d8a40 100644
--- a/src/OPENMP/pair_harmonic_cut_omp.cpp
+++ b/src/OPENMP/pair_harmonic_cut_omp.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_harmonic_cut_omp.h b/src/OPENMP/pair_harmonic_cut_omp.h
index 9e84e508c0..213ed7517d 100644
--- a/src/OPENMP/pair_harmonic_cut_omp.h
+++ b/src/OPENMP/pair_harmonic_cut_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_hbond_dreiding_lj_omp.cpp b/src/OPENMP/pair_hbond_dreiding_lj_omp.cpp
index 66f1a85c39..e7ba4d72c6 100644
--- a/src/OPENMP/pair_hbond_dreiding_lj_omp.cpp
+++ b/src/OPENMP/pair_hbond_dreiding_lj_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_hbond_dreiding_lj_omp.h b/src/OPENMP/pair_hbond_dreiding_lj_omp.h
index 7b51c071b9..792a9a6f8c 100644
--- a/src/OPENMP/pair_hbond_dreiding_lj_omp.h
+++ b/src/OPENMP/pair_hbond_dreiding_lj_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_hbond_dreiding_morse_omp.cpp b/src/OPENMP/pair_hbond_dreiding_morse_omp.cpp
index f7cecda03a..99e2d2c5b1 100644
--- a/src/OPENMP/pair_hbond_dreiding_morse_omp.cpp
+++ b/src/OPENMP/pair_hbond_dreiding_morse_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_hbond_dreiding_morse_omp.h b/src/OPENMP/pair_hbond_dreiding_morse_omp.h
index c5ebd9bc47..016154b762 100644
--- a/src/OPENMP/pair_hbond_dreiding_morse_omp.h
+++ b/src/OPENMP/pair_hbond_dreiding_morse_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_lj96_cut_omp.cpp b/src/OPENMP/pair_lj96_cut_omp.cpp
index 7ffa4f6a97..f51ee48307 100644
--- a/src/OPENMP/pair_lj96_cut_omp.cpp
+++ b/src/OPENMP/pair_lj96_cut_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_lj96_cut_omp.h b/src/OPENMP/pair_lj96_cut_omp.h
index 59c6606cdb..706b13be0a 100644
--- a/src/OPENMP/pair_lj96_cut_omp.h
+++ b/src/OPENMP/pair_lj96_cut_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_lj_charmm_coul_charmm_implicit_omp.cpp b/src/OPENMP/pair_lj_charmm_coul_charmm_implicit_omp.cpp
index 5addcd167a..38e76424ff 100644
--- a/src/OPENMP/pair_lj_charmm_coul_charmm_implicit_omp.cpp
+++ b/src/OPENMP/pair_lj_charmm_coul_charmm_implicit_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_lj_charmm_coul_charmm_implicit_omp.h b/src/OPENMP/pair_lj_charmm_coul_charmm_implicit_omp.h
index d6c08e2e97..ae514fcc7e 100644
--- a/src/OPENMP/pair_lj_charmm_coul_charmm_implicit_omp.h
+++ b/src/OPENMP/pair_lj_charmm_coul_charmm_implicit_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_lj_charmm_coul_charmm_omp.cpp b/src/OPENMP/pair_lj_charmm_coul_charmm_omp.cpp
index 7a14e76ea2..6afae058ad 100644
--- a/src/OPENMP/pair_lj_charmm_coul_charmm_omp.cpp
+++ b/src/OPENMP/pair_lj_charmm_coul_charmm_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_lj_charmm_coul_charmm_omp.h b/src/OPENMP/pair_lj_charmm_coul_charmm_omp.h
index f020cba462..bfbf1c259a 100644
--- a/src/OPENMP/pair_lj_charmm_coul_charmm_omp.h
+++ b/src/OPENMP/pair_lj_charmm_coul_charmm_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_lj_charmm_coul_long_omp.cpp b/src/OPENMP/pair_lj_charmm_coul_long_omp.cpp
index 64cfb69882..bee2f73443 100644
--- a/src/OPENMP/pair_lj_charmm_coul_long_omp.cpp
+++ b/src/OPENMP/pair_lj_charmm_coul_long_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_lj_charmm_coul_long_omp.h b/src/OPENMP/pair_lj_charmm_coul_long_omp.h
index 5dae557380..c01a843660 100644
--- a/src/OPENMP/pair_lj_charmm_coul_long_omp.h
+++ b/src/OPENMP/pair_lj_charmm_coul_long_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_lj_charmm_coul_long_soft_omp.cpp b/src/OPENMP/pair_lj_charmm_coul_long_soft_omp.cpp
index 9e127120a9..0852b92db3 100644
--- a/src/OPENMP/pair_lj_charmm_coul_long_soft_omp.cpp
+++ b/src/OPENMP/pair_lj_charmm_coul_long_soft_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_lj_charmm_coul_long_soft_omp.h b/src/OPENMP/pair_lj_charmm_coul_long_soft_omp.h
index d4087d4e4f..bab6a20b51 100644
--- a/src/OPENMP/pair_lj_charmm_coul_long_soft_omp.h
+++ b/src/OPENMP/pair_lj_charmm_coul_long_soft_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_lj_charmm_coul_msm_omp.cpp b/src/OPENMP/pair_lj_charmm_coul_msm_omp.cpp
index 6bbb4040e3..ea953b7be6 100644
--- a/src/OPENMP/pair_lj_charmm_coul_msm_omp.cpp
+++ b/src/OPENMP/pair_lj_charmm_coul_msm_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_lj_charmm_coul_msm_omp.h b/src/OPENMP/pair_lj_charmm_coul_msm_omp.h
index 42acac59aa..6573df4b2f 100644
--- a/src/OPENMP/pair_lj_charmm_coul_msm_omp.h
+++ b/src/OPENMP/pair_lj_charmm_coul_msm_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_lj_class2_coul_cut_omp.cpp b/src/OPENMP/pair_lj_class2_coul_cut_omp.cpp
index e9086f27e3..e13bdbbdb5 100644
--- a/src/OPENMP/pair_lj_class2_coul_cut_omp.cpp
+++ b/src/OPENMP/pair_lj_class2_coul_cut_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_lj_class2_coul_cut_omp.h b/src/OPENMP/pair_lj_class2_coul_cut_omp.h
index 10d1574436..c0bfecc63a 100644
--- a/src/OPENMP/pair_lj_class2_coul_cut_omp.h
+++ b/src/OPENMP/pair_lj_class2_coul_cut_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_lj_class2_coul_long_omp.cpp b/src/OPENMP/pair_lj_class2_coul_long_omp.cpp
index eaa6ac4366..0791cce8f3 100644
--- a/src/OPENMP/pair_lj_class2_coul_long_omp.cpp
+++ b/src/OPENMP/pair_lj_class2_coul_long_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_lj_class2_coul_long_omp.h b/src/OPENMP/pair_lj_class2_coul_long_omp.h
index a6e297aea6..a0fbf1ca16 100644
--- a/src/OPENMP/pair_lj_class2_coul_long_omp.h
+++ b/src/OPENMP/pair_lj_class2_coul_long_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_lj_class2_omp.cpp b/src/OPENMP/pair_lj_class2_omp.cpp
index 4cc9801357..0f269fb1f6 100644
--- a/src/OPENMP/pair_lj_class2_omp.cpp
+++ b/src/OPENMP/pair_lj_class2_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_lj_class2_omp.h b/src/OPENMP/pair_lj_class2_omp.h
index e9864c5985..95c68b9a4d 100644
--- a/src/OPENMP/pair_lj_class2_omp.h
+++ b/src/OPENMP/pair_lj_class2_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_lj_cubic_omp.cpp b/src/OPENMP/pair_lj_cubic_omp.cpp
index d89e6cb711..907a514de1 100644
--- a/src/OPENMP/pair_lj_cubic_omp.cpp
+++ b/src/OPENMP/pair_lj_cubic_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_lj_cubic_omp.h b/src/OPENMP/pair_lj_cubic_omp.h
index a01c6ce5f1..10168e3010 100644
--- a/src/OPENMP/pair_lj_cubic_omp.h
+++ b/src/OPENMP/pair_lj_cubic_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_lj_cut_coul_cut_dielectric_omp.cpp b/src/OPENMP/pair_lj_cut_coul_cut_dielectric_omp.cpp
index b979ade28f..af58c8260e 100644
--- a/src/OPENMP/pair_lj_cut_coul_cut_dielectric_omp.cpp
+++ b/src/OPENMP/pair_lj_cut_coul_cut_dielectric_omp.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_lj_cut_coul_cut_dielectric_omp.h b/src/OPENMP/pair_lj_cut_coul_cut_dielectric_omp.h
index debb07744b..6091f86e9e 100644
--- a/src/OPENMP/pair_lj_cut_coul_cut_dielectric_omp.h
+++ b/src/OPENMP/pair_lj_cut_coul_cut_dielectric_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_lj_cut_coul_cut_omp.cpp b/src/OPENMP/pair_lj_cut_coul_cut_omp.cpp
index 0df235b626..939b840697 100644
--- a/src/OPENMP/pair_lj_cut_coul_cut_omp.cpp
+++ b/src/OPENMP/pair_lj_cut_coul_cut_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_lj_cut_coul_cut_omp.h b/src/OPENMP/pair_lj_cut_coul_cut_omp.h
index 2b2af00741..eac0ce53eb 100644
--- a/src/OPENMP/pair_lj_cut_coul_cut_omp.h
+++ b/src/OPENMP/pair_lj_cut_coul_cut_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_lj_cut_coul_cut_soft_omp.cpp b/src/OPENMP/pair_lj_cut_coul_cut_soft_omp.cpp
index b1afa96bf5..cc90837509 100644
--- a/src/OPENMP/pair_lj_cut_coul_cut_soft_omp.cpp
+++ b/src/OPENMP/pair_lj_cut_coul_cut_soft_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_lj_cut_coul_cut_soft_omp.h b/src/OPENMP/pair_lj_cut_coul_cut_soft_omp.h
index 8482937910..2cd32ee994 100644
--- a/src/OPENMP/pair_lj_cut_coul_cut_soft_omp.h
+++ b/src/OPENMP/pair_lj_cut_coul_cut_soft_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_lj_cut_coul_debye_dielectric_omp.cpp b/src/OPENMP/pair_lj_cut_coul_debye_dielectric_omp.cpp
index ddcf364c60..0b927d68fd 100644
--- a/src/OPENMP/pair_lj_cut_coul_debye_dielectric_omp.cpp
+++ b/src/OPENMP/pair_lj_cut_coul_debye_dielectric_omp.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_lj_cut_coul_debye_dielectric_omp.h b/src/OPENMP/pair_lj_cut_coul_debye_dielectric_omp.h
index e1232406f5..c4261d1c26 100644
--- a/src/OPENMP/pair_lj_cut_coul_debye_dielectric_omp.h
+++ b/src/OPENMP/pair_lj_cut_coul_debye_dielectric_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_lj_cut_coul_debye_omp.cpp b/src/OPENMP/pair_lj_cut_coul_debye_omp.cpp
index 7797d938b7..9c8bf29d6e 100644
--- a/src/OPENMP/pair_lj_cut_coul_debye_omp.cpp
+++ b/src/OPENMP/pair_lj_cut_coul_debye_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_lj_cut_coul_debye_omp.h b/src/OPENMP/pair_lj_cut_coul_debye_omp.h
index fdaf692bae..d46781f9e6 100644
--- a/src/OPENMP/pair_lj_cut_coul_debye_omp.h
+++ b/src/OPENMP/pair_lj_cut_coul_debye_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_lj_cut_coul_dsf_omp.cpp b/src/OPENMP/pair_lj_cut_coul_dsf_omp.cpp
index e305c1caf9..f82dfa8d33 100644
--- a/src/OPENMP/pair_lj_cut_coul_dsf_omp.cpp
+++ b/src/OPENMP/pair_lj_cut_coul_dsf_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_lj_cut_coul_dsf_omp.h b/src/OPENMP/pair_lj_cut_coul_dsf_omp.h
index c7d5baf921..5ba538255d 100644
--- a/src/OPENMP/pair_lj_cut_coul_dsf_omp.h
+++ b/src/OPENMP/pair_lj_cut_coul_dsf_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.cpp b/src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.cpp
index b8a2695eae..21aadfd4de 100644
--- a/src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.cpp
+++ b/src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.h b/src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.h
index 2dcc7c97e7..52cb88b073 100644
--- a/src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.h
+++ b/src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_lj_cut_coul_long_omp.cpp b/src/OPENMP/pair_lj_cut_coul_long_omp.cpp
index af551017b2..49ad3a508c 100644
--- a/src/OPENMP/pair_lj_cut_coul_long_omp.cpp
+++ b/src/OPENMP/pair_lj_cut_coul_long_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_lj_cut_coul_long_omp.h b/src/OPENMP/pair_lj_cut_coul_long_omp.h
index ca7c30dede..3c900e5bb6 100644
--- a/src/OPENMP/pair_lj_cut_coul_long_omp.h
+++ b/src/OPENMP/pair_lj_cut_coul_long_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_lj_cut_coul_long_soft_omp.cpp b/src/OPENMP/pair_lj_cut_coul_long_soft_omp.cpp
index 3ceb40b262..c8f3635b4f 100644
--- a/src/OPENMP/pair_lj_cut_coul_long_soft_omp.cpp
+++ b/src/OPENMP/pair_lj_cut_coul_long_soft_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_lj_cut_coul_long_soft_omp.h b/src/OPENMP/pair_lj_cut_coul_long_soft_omp.h
index 00c6b031a4..7da647cca6 100644
--- a/src/OPENMP/pair_lj_cut_coul_long_soft_omp.h
+++ b/src/OPENMP/pair_lj_cut_coul_long_soft_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_lj_cut_coul_msm_omp.cpp b/src/OPENMP/pair_lj_cut_coul_msm_omp.cpp
index d573a349c1..dcf2696b9f 100644
--- a/src/OPENMP/pair_lj_cut_coul_msm_omp.cpp
+++ b/src/OPENMP/pair_lj_cut_coul_msm_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_lj_cut_coul_msm_omp.h b/src/OPENMP/pair_lj_cut_coul_msm_omp.h
index fa07edc79e..3088684fee 100644
--- a/src/OPENMP/pair_lj_cut_coul_msm_omp.h
+++ b/src/OPENMP/pair_lj_cut_coul_msm_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_lj_cut_coul_wolf_omp.cpp b/src/OPENMP/pair_lj_cut_coul_wolf_omp.cpp
index 55c2bc6c11..4d21cb3d4c 100644
--- a/src/OPENMP/pair_lj_cut_coul_wolf_omp.cpp
+++ b/src/OPENMP/pair_lj_cut_coul_wolf_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_lj_cut_coul_wolf_omp.h b/src/OPENMP/pair_lj_cut_coul_wolf_omp.h
index b0fd2b3258..72dbeef5b9 100644
--- a/src/OPENMP/pair_lj_cut_coul_wolf_omp.h
+++ b/src/OPENMP/pair_lj_cut_coul_wolf_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_lj_cut_dipole_cut_omp.cpp b/src/OPENMP/pair_lj_cut_dipole_cut_omp.cpp
index 1cecb1c7c4..4c2b5ef297 100644
--- a/src/OPENMP/pair_lj_cut_dipole_cut_omp.cpp
+++ b/src/OPENMP/pair_lj_cut_dipole_cut_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_lj_cut_dipole_cut_omp.h b/src/OPENMP/pair_lj_cut_dipole_cut_omp.h
index 117b17a0ac..44e7609271 100644
--- a/src/OPENMP/pair_lj_cut_dipole_cut_omp.h
+++ b/src/OPENMP/pair_lj_cut_dipole_cut_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_lj_cut_omp.cpp b/src/OPENMP/pair_lj_cut_omp.cpp
index 96ecd959e2..654b91b7ba 100644
--- a/src/OPENMP/pair_lj_cut_omp.cpp
+++ b/src/OPENMP/pair_lj_cut_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_lj_cut_omp.h b/src/OPENMP/pair_lj_cut_omp.h
index 604b5f2c81..554db4ebde 100644
--- a/src/OPENMP/pair_lj_cut_omp.h
+++ b/src/OPENMP/pair_lj_cut_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_lj_cut_soft_omp.cpp b/src/OPENMP/pair_lj_cut_soft_omp.cpp
index c9b1a4bc42..c3470c288c 100644
--- a/src/OPENMP/pair_lj_cut_soft_omp.cpp
+++ b/src/OPENMP/pair_lj_cut_soft_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_lj_cut_soft_omp.h b/src/OPENMP/pair_lj_cut_soft_omp.h
index 70a72f8986..e6222e708d 100644
--- a/src/OPENMP/pair_lj_cut_soft_omp.h
+++ b/src/OPENMP/pair_lj_cut_soft_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_lj_cut_thole_long_omp.cpp b/src/OPENMP/pair_lj_cut_thole_long_omp.cpp
index 1034e8e0e5..1ad97a4416 100644
--- a/src/OPENMP/pair_lj_cut_thole_long_omp.cpp
+++ b/src/OPENMP/pair_lj_cut_thole_long_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_lj_cut_thole_long_omp.h b/src/OPENMP/pair_lj_cut_thole_long_omp.h
index 4ef1321eeb..d842f0bae6 100644
--- a/src/OPENMP/pair_lj_cut_thole_long_omp.h
+++ b/src/OPENMP/pair_lj_cut_thole_long_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_lj_cut_tip4p_cut_omp.cpp b/src/OPENMP/pair_lj_cut_tip4p_cut_omp.cpp
index be6f77f7f5..04e94ded0e 100644
--- a/src/OPENMP/pair_lj_cut_tip4p_cut_omp.cpp
+++ b/src/OPENMP/pair_lj_cut_tip4p_cut_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_lj_cut_tip4p_cut_omp.h b/src/OPENMP/pair_lj_cut_tip4p_cut_omp.h
index 2516413af3..0667f4884f 100644
--- a/src/OPENMP/pair_lj_cut_tip4p_cut_omp.h
+++ b/src/OPENMP/pair_lj_cut_tip4p_cut_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_lj_cut_tip4p_long_omp.cpp b/src/OPENMP/pair_lj_cut_tip4p_long_omp.cpp
index b6948f0c8b..b346154df0 100644
--- a/src/OPENMP/pair_lj_cut_tip4p_long_omp.cpp
+++ b/src/OPENMP/pair_lj_cut_tip4p_long_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_lj_cut_tip4p_long_omp.h b/src/OPENMP/pair_lj_cut_tip4p_long_omp.h
index 54e93a4791..c7fae14215 100644
--- a/src/OPENMP/pair_lj_cut_tip4p_long_omp.h
+++ b/src/OPENMP/pair_lj_cut_tip4p_long_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_lj_cut_tip4p_long_soft_omp.cpp b/src/OPENMP/pair_lj_cut_tip4p_long_soft_omp.cpp
index 49e76992f7..c19828bf04 100644
--- a/src/OPENMP/pair_lj_cut_tip4p_long_soft_omp.cpp
+++ b/src/OPENMP/pair_lj_cut_tip4p_long_soft_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_lj_cut_tip4p_long_soft_omp.h b/src/OPENMP/pair_lj_cut_tip4p_long_soft_omp.h
index 0ea785b067..406e961b23 100644
--- a/src/OPENMP/pair_lj_cut_tip4p_long_soft_omp.h
+++ b/src/OPENMP/pair_lj_cut_tip4p_long_soft_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_lj_expand_omp.cpp b/src/OPENMP/pair_lj_expand_omp.cpp
index 35d23aadc4..3fd6e7ea7c 100644
--- a/src/OPENMP/pair_lj_expand_omp.cpp
+++ b/src/OPENMP/pair_lj_expand_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_lj_expand_omp.h b/src/OPENMP/pair_lj_expand_omp.h
index ddfc09b789..2e3e47fe78 100644
--- a/src/OPENMP/pair_lj_expand_omp.h
+++ b/src/OPENMP/pair_lj_expand_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_lj_gromacs_coul_gromacs_omp.cpp b/src/OPENMP/pair_lj_gromacs_coul_gromacs_omp.cpp
index 096f60b1ec..d0c533dc99 100644
--- a/src/OPENMP/pair_lj_gromacs_coul_gromacs_omp.cpp
+++ b/src/OPENMP/pair_lj_gromacs_coul_gromacs_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_lj_gromacs_coul_gromacs_omp.h b/src/OPENMP/pair_lj_gromacs_coul_gromacs_omp.h
index 7ee77daf77..d4be49d222 100644
--- a/src/OPENMP/pair_lj_gromacs_coul_gromacs_omp.h
+++ b/src/OPENMP/pair_lj_gromacs_coul_gromacs_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_lj_gromacs_omp.cpp b/src/OPENMP/pair_lj_gromacs_omp.cpp
index f450d83705..2d26330be2 100644
--- a/src/OPENMP/pair_lj_gromacs_omp.cpp
+++ b/src/OPENMP/pair_lj_gromacs_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_lj_gromacs_omp.h b/src/OPENMP/pair_lj_gromacs_omp.h
index 54e837864c..69650c1402 100644
--- a/src/OPENMP/pair_lj_gromacs_omp.h
+++ b/src/OPENMP/pair_lj_gromacs_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_lj_long_coul_long_omp.cpp b/src/OPENMP/pair_lj_long_coul_long_omp.cpp
index e0707a87e0..e1f9e5fea4 100644
--- a/src/OPENMP/pair_lj_long_coul_long_omp.cpp
+++ b/src/OPENMP/pair_lj_long_coul_long_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_lj_long_coul_long_omp.h b/src/OPENMP/pair_lj_long_coul_long_omp.h
index 24b38ceeb6..fa1dcfa6ac 100644
--- a/src/OPENMP/pair_lj_long_coul_long_omp.h
+++ b/src/OPENMP/pair_lj_long_coul_long_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_lj_long_tip4p_long_omp.cpp b/src/OPENMP/pair_lj_long_tip4p_long_omp.cpp
index b0fdf3a393..b452960386 100644
--- a/src/OPENMP/pair_lj_long_tip4p_long_omp.cpp
+++ b/src/OPENMP/pair_lj_long_tip4p_long_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_lj_long_tip4p_long_omp.h b/src/OPENMP/pair_lj_long_tip4p_long_omp.h
index dae649ff6a..624afbc38b 100644
--- a/src/OPENMP/pair_lj_long_tip4p_long_omp.h
+++ b/src/OPENMP/pair_lj_long_tip4p_long_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_lj_relres_omp.cpp b/src/OPENMP/pair_lj_relres_omp.cpp
index 159b22bbb1..64384a4c41 100644
--- a/src/OPENMP/pair_lj_relres_omp.cpp
+++ b/src/OPENMP/pair_lj_relres_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_lj_relres_omp.h b/src/OPENMP/pair_lj_relres_omp.h
index 9a4a587e14..290bb11bba 100644
--- a/src/OPENMP/pair_lj_relres_omp.h
+++ b/src/OPENMP/pair_lj_relres_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_lj_sdk_coul_long_omp.cpp b/src/OPENMP/pair_lj_sdk_coul_long_omp.cpp
index fff5d17b13..4e1ecaa258 100644
--- a/src/OPENMP/pair_lj_sdk_coul_long_omp.cpp
+++ b/src/OPENMP/pair_lj_sdk_coul_long_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_lj_sdk_coul_long_omp.h b/src/OPENMP/pair_lj_sdk_coul_long_omp.h
index d19139de26..1ad3cd7960 100644
--- a/src/OPENMP/pair_lj_sdk_coul_long_omp.h
+++ b/src/OPENMP/pair_lj_sdk_coul_long_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_lj_sdk_coul_msm_omp.cpp b/src/OPENMP/pair_lj_sdk_coul_msm_omp.cpp
index 53c058fba1..055b975626 100644
--- a/src/OPENMP/pair_lj_sdk_coul_msm_omp.cpp
+++ b/src/OPENMP/pair_lj_sdk_coul_msm_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_lj_sdk_coul_msm_omp.h b/src/OPENMP/pair_lj_sdk_coul_msm_omp.h
index 9bcde691d0..ec21c842a7 100644
--- a/src/OPENMP/pair_lj_sdk_coul_msm_omp.h
+++ b/src/OPENMP/pair_lj_sdk_coul_msm_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_lj_sdk_omp.cpp b/src/OPENMP/pair_lj_sdk_omp.cpp
index 909bb73fc8..69a56096a9 100644
--- a/src/OPENMP/pair_lj_sdk_omp.cpp
+++ b/src/OPENMP/pair_lj_sdk_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_lj_sdk_omp.h b/src/OPENMP/pair_lj_sdk_omp.h
index 1ef27f6fb6..c78572425d 100644
--- a/src/OPENMP/pair_lj_sdk_omp.h
+++ b/src/OPENMP/pair_lj_sdk_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_lj_sf_dipole_sf_omp.cpp b/src/OPENMP/pair_lj_sf_dipole_sf_omp.cpp
index 36ac61a14c..c01782b3c7 100644
--- a/src/OPENMP/pair_lj_sf_dipole_sf_omp.cpp
+++ b/src/OPENMP/pair_lj_sf_dipole_sf_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_lj_sf_dipole_sf_omp.h b/src/OPENMP/pair_lj_sf_dipole_sf_omp.h
index 6f85cbd6ee..7edee62e9d 100644
--- a/src/OPENMP/pair_lj_sf_dipole_sf_omp.h
+++ b/src/OPENMP/pair_lj_sf_dipole_sf_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_lj_smooth_linear_omp.cpp b/src/OPENMP/pair_lj_smooth_linear_omp.cpp
index 49768a8641..1f43e22a32 100644
--- a/src/OPENMP/pair_lj_smooth_linear_omp.cpp
+++ b/src/OPENMP/pair_lj_smooth_linear_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_lj_smooth_linear_omp.h b/src/OPENMP/pair_lj_smooth_linear_omp.h
index b0ed2d6a12..0a6d18deb7 100644
--- a/src/OPENMP/pair_lj_smooth_linear_omp.h
+++ b/src/OPENMP/pair_lj_smooth_linear_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_lj_smooth_omp.cpp b/src/OPENMP/pair_lj_smooth_omp.cpp
index f142fb7930..052525573b 100644
--- a/src/OPENMP/pair_lj_smooth_omp.cpp
+++ b/src/OPENMP/pair_lj_smooth_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_lj_smooth_omp.h b/src/OPENMP/pair_lj_smooth_omp.h
index de8601b79c..66faa2cebd 100644
--- a/src/OPENMP/pair_lj_smooth_omp.h
+++ b/src/OPENMP/pair_lj_smooth_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_lubricate_omp.cpp b/src/OPENMP/pair_lubricate_omp.cpp
index 2bab66e5ab..260fcdfdc7 100644
--- a/src/OPENMP/pair_lubricate_omp.cpp
+++ b/src/OPENMP/pair_lubricate_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_lubricate_omp.h b/src/OPENMP/pair_lubricate_omp.h
index 4c5d25f67d..0aac79ab63 100644
--- a/src/OPENMP/pair_lubricate_omp.h
+++ b/src/OPENMP/pair_lubricate_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_lubricate_poly_omp.cpp b/src/OPENMP/pair_lubricate_poly_omp.cpp
index 55f63f92e5..b4c2380532 100644
--- a/src/OPENMP/pair_lubricate_poly_omp.cpp
+++ b/src/OPENMP/pair_lubricate_poly_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_lubricate_poly_omp.h b/src/OPENMP/pair_lubricate_poly_omp.h
index d88a0f5630..ce01c8f5f4 100644
--- a/src/OPENMP/pair_lubricate_poly_omp.h
+++ b/src/OPENMP/pair_lubricate_poly_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_meam_spline_omp.cpp b/src/OPENMP/pair_meam_spline_omp.cpp
index d704b9c19c..5f26b58dd4 100644
--- a/src/OPENMP/pair_meam_spline_omp.cpp
+++ b/src/OPENMP/pair_meam_spline_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_meam_spline_omp.h b/src/OPENMP/pair_meam_spline_omp.h
index 5e7dc49f67..030447012b 100644
--- a/src/OPENMP/pair_meam_spline_omp.h
+++ b/src/OPENMP/pair_meam_spline_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_morse_omp.cpp b/src/OPENMP/pair_morse_omp.cpp
index 76026e7598..80e2806f34 100644
--- a/src/OPENMP/pair_morse_omp.cpp
+++ b/src/OPENMP/pair_morse_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_morse_omp.h b/src/OPENMP/pair_morse_omp.h
index a781ed327b..39e921a9ae 100644
--- a/src/OPENMP/pair_morse_omp.h
+++ b/src/OPENMP/pair_morse_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_morse_smooth_linear_omp.cpp b/src/OPENMP/pair_morse_smooth_linear_omp.cpp
index 448a094993..9ebd5ef3e4 100644
--- a/src/OPENMP/pair_morse_smooth_linear_omp.cpp
+++ b/src/OPENMP/pair_morse_smooth_linear_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_morse_smooth_linear_omp.h b/src/OPENMP/pair_morse_smooth_linear_omp.h
index 40aa62ee9e..bc8ec3ba83 100644
--- a/src/OPENMP/pair_morse_smooth_linear_omp.h
+++ b/src/OPENMP/pair_morse_smooth_linear_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_nm_cut_coul_cut_omp.cpp b/src/OPENMP/pair_nm_cut_coul_cut_omp.cpp
index 0dc2d7f094..4bff792ac1 100644
--- a/src/OPENMP/pair_nm_cut_coul_cut_omp.cpp
+++ b/src/OPENMP/pair_nm_cut_coul_cut_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_nm_cut_coul_cut_omp.h b/src/OPENMP/pair_nm_cut_coul_cut_omp.h
index 7a07dfda0d..615066a0c3 100644
--- a/src/OPENMP/pair_nm_cut_coul_cut_omp.h
+++ b/src/OPENMP/pair_nm_cut_coul_cut_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_nm_cut_coul_long_omp.cpp b/src/OPENMP/pair_nm_cut_coul_long_omp.cpp
index 9f09258ce8..6694a1237b 100644
--- a/src/OPENMP/pair_nm_cut_coul_long_omp.cpp
+++ b/src/OPENMP/pair_nm_cut_coul_long_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_nm_cut_coul_long_omp.h b/src/OPENMP/pair_nm_cut_coul_long_omp.h
index 0d59763ee5..b873560c4e 100644
--- a/src/OPENMP/pair_nm_cut_coul_long_omp.h
+++ b/src/OPENMP/pair_nm_cut_coul_long_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_nm_cut_omp.cpp b/src/OPENMP/pair_nm_cut_omp.cpp
index 6fe77934f1..da35f59a92 100644
--- a/src/OPENMP/pair_nm_cut_omp.cpp
+++ b/src/OPENMP/pair_nm_cut_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_nm_cut_omp.h b/src/OPENMP/pair_nm_cut_omp.h
index f9c93489c8..2f2c12589a 100644
--- a/src/OPENMP/pair_nm_cut_omp.h
+++ b/src/OPENMP/pair_nm_cut_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_peri_lps_omp.cpp b/src/OPENMP/pair_peri_lps_omp.cpp
index 2b299a5dd3..c34f3ac236 100644
--- a/src/OPENMP/pair_peri_lps_omp.cpp
+++ b/src/OPENMP/pair_peri_lps_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_peri_lps_omp.h b/src/OPENMP/pair_peri_lps_omp.h
index 5a2e32256c..65ff1d55f8 100644
--- a/src/OPENMP/pair_peri_lps_omp.h
+++ b/src/OPENMP/pair_peri_lps_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_peri_pmb_omp.cpp b/src/OPENMP/pair_peri_pmb_omp.cpp
index 25f36f2d22..0b903272fa 100644
--- a/src/OPENMP/pair_peri_pmb_omp.cpp
+++ b/src/OPENMP/pair_peri_pmb_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_peri_pmb_omp.h b/src/OPENMP/pair_peri_pmb_omp.h
index 4e48a30b5b..ea525d2206 100644
--- a/src/OPENMP/pair_peri_pmb_omp.h
+++ b/src/OPENMP/pair_peri_pmb_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_reaxff_omp.cpp b/src/OPENMP/pair_reaxff_omp.cpp
index f10f5885bd..3e2fe71d3a 100644
--- a/src/OPENMP/pair_reaxff_omp.cpp
+++ b/src/OPENMP/pair_reaxff_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_reaxff_omp.h b/src/OPENMP/pair_reaxff_omp.h
index e8497d8321..9ae63a2e3b 100644
--- a/src/OPENMP/pair_reaxff_omp.h
+++ b/src/OPENMP/pair_reaxff_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_rebo_omp.cpp b/src/OPENMP/pair_rebo_omp.cpp
index b3f964f0f1..cb43d193cd 100644
--- a/src/OPENMP/pair_rebo_omp.cpp
+++ b/src/OPENMP/pair_rebo_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_rebo_omp.h b/src/OPENMP/pair_rebo_omp.h
index 55cfcfa647..561417b916 100644
--- a/src/OPENMP/pair_rebo_omp.h
+++ b/src/OPENMP/pair_rebo_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_resquared_omp.cpp b/src/OPENMP/pair_resquared_omp.cpp
index a02427f09f..edc54f7bbc 100644
--- a/src/OPENMP/pair_resquared_omp.cpp
+++ b/src/OPENMP/pair_resquared_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_resquared_omp.h b/src/OPENMP/pair_resquared_omp.h
index 515e3dc8ec..7aa13b0684 100644
--- a/src/OPENMP/pair_resquared_omp.h
+++ b/src/OPENMP/pair_resquared_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_soft_omp.cpp b/src/OPENMP/pair_soft_omp.cpp
index 277810a60e..0be8c80dcf 100644
--- a/src/OPENMP/pair_soft_omp.cpp
+++ b/src/OPENMP/pair_soft_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_soft_omp.h b/src/OPENMP/pair_soft_omp.h
index d8a4d885f2..5dc9d483f7 100644
--- a/src/OPENMP/pair_soft_omp.h
+++ b/src/OPENMP/pair_soft_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_sw_mod_omp.cpp b/src/OPENMP/pair_sw_mod_omp.cpp
index d87abc1d2c..3a620a16ae 100644
--- a/src/OPENMP/pair_sw_mod_omp.cpp
+++ b/src/OPENMP/pair_sw_mod_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_sw_mod_omp.h b/src/OPENMP/pair_sw_mod_omp.h
index 1b7fd31ee9..1c5a1465a9 100644
--- a/src/OPENMP/pair_sw_mod_omp.h
+++ b/src/OPENMP/pair_sw_mod_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_sw_omp.cpp b/src/OPENMP/pair_sw_omp.cpp
index f6d615b2a1..cddd5c33b1 100644
--- a/src/OPENMP/pair_sw_omp.cpp
+++ b/src/OPENMP/pair_sw_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_sw_omp.h b/src/OPENMP/pair_sw_omp.h
index 84c35ae0e3..a841189e09 100644
--- a/src/OPENMP/pair_sw_omp.h
+++ b/src/OPENMP/pair_sw_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_table_omp.cpp b/src/OPENMP/pair_table_omp.cpp
index d60dfb58f1..ca58e9e4d6 100644
--- a/src/OPENMP/pair_table_omp.cpp
+++ b/src/OPENMP/pair_table_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_table_omp.h b/src/OPENMP/pair_table_omp.h
index 8ccb8d7e87..5ab519a4a8 100644
--- a/src/OPENMP/pair_table_omp.h
+++ b/src/OPENMP/pair_table_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_tersoff_mod_c_omp.cpp b/src/OPENMP/pair_tersoff_mod_c_omp.cpp
index bfd55f3b0e..38b18f78b5 100644
--- a/src/OPENMP/pair_tersoff_mod_c_omp.cpp
+++ b/src/OPENMP/pair_tersoff_mod_c_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_tersoff_mod_c_omp.h b/src/OPENMP/pair_tersoff_mod_c_omp.h
index c50d74b67a..0a0637e5b0 100644
--- a/src/OPENMP/pair_tersoff_mod_c_omp.h
+++ b/src/OPENMP/pair_tersoff_mod_c_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
diff --git a/src/OPENMP/pair_tersoff_mod_omp.cpp b/src/OPENMP/pair_tersoff_mod_omp.cpp
index d7c64002c5..ae7b0b5f0e 100644
--- a/src/OPENMP/pair_tersoff_mod_omp.cpp
+++ b/src/OPENMP/pair_tersoff_mod_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_tersoff_mod_omp.h b/src/OPENMP/pair_tersoff_mod_omp.h
index fd90a1bb57..23bf8a5b38 100644
--- a/src/OPENMP/pair_tersoff_mod_omp.h
+++ b/src/OPENMP/pair_tersoff_mod_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
diff --git a/src/OPENMP/pair_tersoff_omp.cpp b/src/OPENMP/pair_tersoff_omp.cpp
index 50c002a01b..32987ba83a 100644
--- a/src/OPENMP/pair_tersoff_omp.cpp
+++ b/src/OPENMP/pair_tersoff_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_tersoff_omp.h b/src/OPENMP/pair_tersoff_omp.h
index 22d7ea7597..95c0d27362 100644
--- a/src/OPENMP/pair_tersoff_omp.h
+++ b/src/OPENMP/pair_tersoff_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
diff --git a/src/OPENMP/pair_tersoff_table_omp.cpp b/src/OPENMP/pair_tersoff_table_omp.cpp
index 010a3f5610..5c44aa3329 100644
--- a/src/OPENMP/pair_tersoff_table_omp.cpp
+++ b/src/OPENMP/pair_tersoff_table_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_tersoff_table_omp.h b/src/OPENMP/pair_tersoff_table_omp.h
index 1426334ee0..0c66403390 100644
--- a/src/OPENMP/pair_tersoff_table_omp.h
+++ b/src/OPENMP/pair_tersoff_table_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
diff --git a/src/OPENMP/pair_tersoff_zbl_omp.cpp b/src/OPENMP/pair_tersoff_zbl_omp.cpp
index 4b3034a204..cefa89665a 100644
--- a/src/OPENMP/pair_tersoff_zbl_omp.cpp
+++ b/src/OPENMP/pair_tersoff_zbl_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_tersoff_zbl_omp.h b/src/OPENMP/pair_tersoff_zbl_omp.h
index cad15b2caa..57bf40a69d 100644
--- a/src/OPENMP/pair_tersoff_zbl_omp.h
+++ b/src/OPENMP/pair_tersoff_zbl_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
diff --git a/src/OPENMP/pair_tip4p_cut_omp.cpp b/src/OPENMP/pair_tip4p_cut_omp.cpp
index 91d0063a01..497743daff 100644
--- a/src/OPENMP/pair_tip4p_cut_omp.cpp
+++ b/src/OPENMP/pair_tip4p_cut_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_tip4p_cut_omp.h b/src/OPENMP/pair_tip4p_cut_omp.h
index 56cde26914..4f579598bf 100644
--- a/src/OPENMP/pair_tip4p_cut_omp.h
+++ b/src/OPENMP/pair_tip4p_cut_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_tip4p_long_omp.cpp b/src/OPENMP/pair_tip4p_long_omp.cpp
index 21d4484e99..8c0648cc4a 100644
--- a/src/OPENMP/pair_tip4p_long_omp.cpp
+++ b/src/OPENMP/pair_tip4p_long_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_tip4p_long_omp.h b/src/OPENMP/pair_tip4p_long_omp.h
index 37eaae6c25..d517052d97 100644
--- a/src/OPENMP/pair_tip4p_long_omp.h
+++ b/src/OPENMP/pair_tip4p_long_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_tip4p_long_soft_omp.cpp b/src/OPENMP/pair_tip4p_long_soft_omp.cpp
index e2d8023d4b..4a7d6bdfe2 100644
--- a/src/OPENMP/pair_tip4p_long_soft_omp.cpp
+++ b/src/OPENMP/pair_tip4p_long_soft_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_tip4p_long_soft_omp.h b/src/OPENMP/pair_tip4p_long_soft_omp.h
index be2840484f..6fbbf4d2a6 100644
--- a/src/OPENMP/pair_tip4p_long_soft_omp.h
+++ b/src/OPENMP/pair_tip4p_long_soft_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_ufm_omp.cpp b/src/OPENMP/pair_ufm_omp.cpp
index aa7a7ed3ea..63113d3b7b 100644
--- a/src/OPENMP/pair_ufm_omp.cpp
+++ b/src/OPENMP/pair_ufm_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_ufm_omp.h b/src/OPENMP/pair_ufm_omp.h
index 27f68613f2..35afe91f68 100644
--- a/src/OPENMP/pair_ufm_omp.h
+++ b/src/OPENMP/pair_ufm_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_vashishta_omp.cpp b/src/OPENMP/pair_vashishta_omp.cpp
index e867e58a6d..1241ea310a 100644
--- a/src/OPENMP/pair_vashishta_omp.cpp
+++ b/src/OPENMP/pair_vashishta_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_vashishta_omp.h b/src/OPENMP/pair_vashishta_omp.h
index a161bc7c8b..cf4395cd7b 100644
--- a/src/OPENMP/pair_vashishta_omp.h
+++ b/src/OPENMP/pair_vashishta_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_vashishta_table_omp.cpp b/src/OPENMP/pair_vashishta_table_omp.cpp
index eb9e80b7a3..0ba9be8116 100644
--- a/src/OPENMP/pair_vashishta_table_omp.cpp
+++ b/src/OPENMP/pair_vashishta_table_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_vashishta_table_omp.h b/src/OPENMP/pair_vashishta_table_omp.h
index 2bc731a04a..448f67f9e6 100644
--- a/src/OPENMP/pair_vashishta_table_omp.h
+++ b/src/OPENMP/pair_vashishta_table_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_yukawa_colloid_omp.cpp b/src/OPENMP/pair_yukawa_colloid_omp.cpp
index f879eeddf9..01cbcb6dfc 100644
--- a/src/OPENMP/pair_yukawa_colloid_omp.cpp
+++ b/src/OPENMP/pair_yukawa_colloid_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_yukawa_colloid_omp.h b/src/OPENMP/pair_yukawa_colloid_omp.h
index 5dddc26eb9..dc780f1ec1 100644
--- a/src/OPENMP/pair_yukawa_colloid_omp.h
+++ b/src/OPENMP/pair_yukawa_colloid_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_yukawa_omp.cpp b/src/OPENMP/pair_yukawa_omp.cpp
index efaa42fb50..92640549d4 100644
--- a/src/OPENMP/pair_yukawa_omp.cpp
+++ b/src/OPENMP/pair_yukawa_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_yukawa_omp.h b/src/OPENMP/pair_yukawa_omp.h
index c905359fa3..45cedfe7c9 100644
--- a/src/OPENMP/pair_yukawa_omp.h
+++ b/src/OPENMP/pair_yukawa_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pair_zbl_omp.cpp b/src/OPENMP/pair_zbl_omp.cpp
index a1083e0658..5bf1b3000f 100644
--- a/src/OPENMP/pair_zbl_omp.cpp
+++ b/src/OPENMP/pair_zbl_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/src/OPENMP/pair_zbl_omp.h b/src/OPENMP/pair_zbl_omp.h
index 3b482a7f5d..9a74ac7e7c 100644
--- a/src/OPENMP/pair_zbl_omp.h
+++ b/src/OPENMP/pair_zbl_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pppm_cg_omp.cpp b/src/OPENMP/pppm_cg_omp.cpp
index 5dd78770f5..4c751a16f7 100644
--- a/src/OPENMP/pppm_cg_omp.cpp
+++ b/src/OPENMP/pppm_cg_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pppm_cg_omp.h b/src/OPENMP/pppm_cg_omp.h
index 6ecceed759..2576b41bd7 100644
--- a/src/OPENMP/pppm_cg_omp.h
+++ b/src/OPENMP/pppm_cg_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pppm_disp_omp.cpp b/src/OPENMP/pppm_disp_omp.cpp
index e4937002a6..24bf2d9564 100644
--- a/src/OPENMP/pppm_disp_omp.cpp
+++ b/src/OPENMP/pppm_disp_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pppm_disp_omp.h b/src/OPENMP/pppm_disp_omp.h
index 731cdbfcbd..bdc48f5c9f 100644
--- a/src/OPENMP/pppm_disp_omp.h
+++ b/src/OPENMP/pppm_disp_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pppm_disp_tip4p_omp.cpp b/src/OPENMP/pppm_disp_tip4p_omp.cpp
index 56f3f14c2c..ab6342a047 100644
--- a/src/OPENMP/pppm_disp_tip4p_omp.cpp
+++ b/src/OPENMP/pppm_disp_tip4p_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pppm_disp_tip4p_omp.h b/src/OPENMP/pppm_disp_tip4p_omp.h
index ec432e3122..44912fe7ca 100644
--- a/src/OPENMP/pppm_disp_tip4p_omp.h
+++ b/src/OPENMP/pppm_disp_tip4p_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pppm_omp.cpp b/src/OPENMP/pppm_omp.cpp
index 221f0be836..86e65da101 100644
--- a/src/OPENMP/pppm_omp.cpp
+++ b/src/OPENMP/pppm_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pppm_omp.h b/src/OPENMP/pppm_omp.h
index 8da1f26bfd..67f2366ce6 100644
--- a/src/OPENMP/pppm_omp.h
+++ b/src/OPENMP/pppm_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pppm_tip4p_omp.cpp b/src/OPENMP/pppm_tip4p_omp.cpp
index b9902df398..66ce44b5ef 100644
--- a/src/OPENMP/pppm_tip4p_omp.cpp
+++ b/src/OPENMP/pppm_tip4p_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/pppm_tip4p_omp.h b/src/OPENMP/pppm_tip4p_omp.h
index 68662e5975..578f6312a6 100644
--- a/src/OPENMP/pppm_tip4p_omp.h
+++ b/src/OPENMP/pppm_tip4p_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/reaxff_omp.h b/src/OPENMP/reaxff_omp.h
index a8fda4d247..2166494762 100644
--- a/src/OPENMP/reaxff_omp.h
+++ b/src/OPENMP/reaxff_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/respa_omp.cpp b/src/OPENMP/respa_omp.cpp
index cecde2ff02..254b6671e7 100644
--- a/src/OPENMP/respa_omp.cpp
+++ b/src/OPENMP/respa_omp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/respa_omp.h b/src/OPENMP/respa_omp.h
index b6f256604f..14eaf3cc2b 100644
--- a/src/OPENMP/respa_omp.h
+++ b/src/OPENMP/respa_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/thr_data.cpp b/src/OPENMP/thr_data.cpp
index f85b2b685f..6d4747ef62 100644
--- a/src/OPENMP/thr_data.cpp
+++ b/src/OPENMP/thr_data.cpp
@@ -1,7 +1,7 @@
 /* -------------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/thr_data.h b/src/OPENMP/thr_data.h
index f054738b56..d5a290be99 100644
--- a/src/OPENMP/thr_data.h
+++ b/src/OPENMP/thr_data.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- -------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/thr_omp.cpp b/src/OPENMP/thr_omp.cpp
index 2e751bd732..2e2c5df14d 100644
--- a/src/OPENMP/thr_omp.cpp
+++ b/src/OPENMP/thr_omp.cpp
@@ -2,7 +2,7 @@
 /* -------------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPENMP/thr_omp.h b/src/OPENMP/thr_omp.h
index b1ecf93a88..b28c7c8049 100644
--- a/src/OPENMP/thr_omp.h
+++ b/src/OPENMP/thr_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- -------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPT/pair_eam_alloy_opt.cpp b/src/OPT/pair_eam_alloy_opt.cpp
index ce9b345e10..a78d597a9c 100644
--- a/src/OPT/pair_eam_alloy_opt.cpp
+++ b/src/OPT/pair_eam_alloy_opt.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPT/pair_eam_alloy_opt.h b/src/OPT/pair_eam_alloy_opt.h
index b83ddc235b..d5f4d7f465 100644
--- a/src/OPT/pair_eam_alloy_opt.h
+++ b/src/OPT/pair_eam_alloy_opt.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPT/pair_eam_fs_opt.cpp b/src/OPT/pair_eam_fs_opt.cpp
index 3cc2f65f1d..13f7ca7cdf 100644
--- a/src/OPT/pair_eam_fs_opt.cpp
+++ b/src/OPT/pair_eam_fs_opt.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPT/pair_eam_fs_opt.h b/src/OPT/pair_eam_fs_opt.h
index 89cb54531c..e8d2c387d4 100644
--- a/src/OPT/pair_eam_fs_opt.h
+++ b/src/OPT/pair_eam_fs_opt.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPT/pair_eam_opt.cpp b/src/OPT/pair_eam_opt.cpp
index 24ebdd8b4c..7c003b2dd1 100644
--- a/src/OPT/pair_eam_opt.cpp
+++ b/src/OPT/pair_eam_opt.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPT/pair_eam_opt.h b/src/OPT/pair_eam_opt.h
index 496439a3dc..419e57f132 100644
--- a/src/OPT/pair_eam_opt.h
+++ b/src/OPT/pair_eam_opt.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPT/pair_ilp_graphene_hbn_opt.cpp b/src/OPT/pair_ilp_graphene_hbn_opt.cpp
index 36fac54f52..0372d46c78 100644
--- a/src/OPT/pair_ilp_graphene_hbn_opt.cpp
+++ b/src/OPT/pair_ilp_graphene_hbn_opt.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPT/pair_ilp_graphene_hbn_opt.h b/src/OPT/pair_ilp_graphene_hbn_opt.h
index f56c011e6a..0721014e00 100644
--- a/src/OPT/pair_ilp_graphene_hbn_opt.h
+++ b/src/OPT/pair_ilp_graphene_hbn_opt.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPT/pair_ilp_tmd_opt.cpp b/src/OPT/pair_ilp_tmd_opt.cpp
index 5b70caae5c..4a394ea5b8 100644
--- a/src/OPT/pair_ilp_tmd_opt.cpp
+++ b/src/OPT/pair_ilp_tmd_opt.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPT/pair_ilp_tmd_opt.h b/src/OPT/pair_ilp_tmd_opt.h
index d39780fdfa..f6c999da3a 100644
--- a/src/OPT/pair_ilp_tmd_opt.h
+++ b/src/OPT/pair_ilp_tmd_opt.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPT/pair_lj_charmm_coul_long_opt.cpp b/src/OPT/pair_lj_charmm_coul_long_opt.cpp
index bfc904b853..f5d38148a6 100644
--- a/src/OPT/pair_lj_charmm_coul_long_opt.cpp
+++ b/src/OPT/pair_lj_charmm_coul_long_opt.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPT/pair_lj_charmm_coul_long_opt.h b/src/OPT/pair_lj_charmm_coul_long_opt.h
index 0a652cfb93..dcae7413ad 100644
--- a/src/OPT/pair_lj_charmm_coul_long_opt.h
+++ b/src/OPT/pair_lj_charmm_coul_long_opt.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPT/pair_lj_cut_coul_long_opt.cpp b/src/OPT/pair_lj_cut_coul_long_opt.cpp
index de6f562900..7ae43658d9 100644
--- a/src/OPT/pair_lj_cut_coul_long_opt.cpp
+++ b/src/OPT/pair_lj_cut_coul_long_opt.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPT/pair_lj_cut_coul_long_opt.h b/src/OPT/pair_lj_cut_coul_long_opt.h
index e86f0fac05..c718979b03 100644
--- a/src/OPT/pair_lj_cut_coul_long_opt.h
+++ b/src/OPT/pair_lj_cut_coul_long_opt.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPT/pair_lj_cut_opt.cpp b/src/OPT/pair_lj_cut_opt.cpp
index 9fbddd492a..1544949a0e 100644
--- a/src/OPT/pair_lj_cut_opt.cpp
+++ b/src/OPT/pair_lj_cut_opt.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPT/pair_lj_cut_opt.h b/src/OPT/pair_lj_cut_opt.h
index fb34efd99a..d27a8eea3d 100644
--- a/src/OPT/pair_lj_cut_opt.h
+++ b/src/OPT/pair_lj_cut_opt.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPT/pair_lj_cut_tip4p_long_opt.cpp b/src/OPT/pair_lj_cut_tip4p_long_opt.cpp
index 9f02547d7e..5e484fd866 100644
--- a/src/OPT/pair_lj_cut_tip4p_long_opt.cpp
+++ b/src/OPT/pair_lj_cut_tip4p_long_opt.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPT/pair_lj_cut_tip4p_long_opt.h b/src/OPT/pair_lj_cut_tip4p_long_opt.h
index 613aa28532..145096c3c5 100644
--- a/src/OPT/pair_lj_cut_tip4p_long_opt.h
+++ b/src/OPT/pair_lj_cut_tip4p_long_opt.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPT/pair_lj_long_coul_long_opt.cpp b/src/OPT/pair_lj_long_coul_long_opt.cpp
index 5b8a1009f1..a7aa232882 100644
--- a/src/OPT/pair_lj_long_coul_long_opt.cpp
+++ b/src/OPT/pair_lj_long_coul_long_opt.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPT/pair_lj_long_coul_long_opt.h b/src/OPT/pair_lj_long_coul_long_opt.h
index 2ffcff23db..9aa3c0c4cc 100644
--- a/src/OPT/pair_lj_long_coul_long_opt.h
+++ b/src/OPT/pair_lj_long_coul_long_opt.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPT/pair_morse_opt.cpp b/src/OPT/pair_morse_opt.cpp
index 2c256073a2..54457fb95a 100644
--- a/src/OPT/pair_morse_opt.cpp
+++ b/src/OPT/pair_morse_opt.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPT/pair_morse_opt.h b/src/OPT/pair_morse_opt.h
index 6afb8da4f5..b992a09afa 100644
--- a/src/OPT/pair_morse_opt.h
+++ b/src/OPT/pair_morse_opt.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPT/pair_saip_metal_opt.cpp b/src/OPT/pair_saip_metal_opt.cpp
index 71275bf4df..d63294a5c4 100644
--- a/src/OPT/pair_saip_metal_opt.cpp
+++ b/src/OPT/pair_saip_metal_opt.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPT/pair_saip_metal_opt.h b/src/OPT/pair_saip_metal_opt.h
index 94ed6262d1..6be11573ee 100644
--- a/src/OPT/pair_saip_metal_opt.h
+++ b/src/OPT/pair_saip_metal_opt.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPT/pair_ufm_opt.cpp b/src/OPT/pair_ufm_opt.cpp
index 6809420f8a..b133e69ddd 100644
--- a/src/OPT/pair_ufm_opt.cpp
+++ b/src/OPT/pair_ufm_opt.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPT/pair_ufm_opt.h b/src/OPT/pair_ufm_opt.h
index 06fd07dd02..41fee7bc51 100644
--- a/src/OPT/pair_ufm_opt.h
+++ b/src/OPT/pair_ufm_opt.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ORIENT/fix_orient_bcc.cpp b/src/ORIENT/fix_orient_bcc.cpp
index 919927ea07..755d34c908 100644
--- a/src/ORIENT/fix_orient_bcc.cpp
+++ b/src/ORIENT/fix_orient_bcc.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ORIENT/fix_orient_bcc.h b/src/ORIENT/fix_orient_bcc.h
index ead626141f..7f08e60a7e 100644
--- a/src/ORIENT/fix_orient_bcc.h
+++ b/src/ORIENT/fix_orient_bcc.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ORIENT/fix_orient_eco.cpp b/src/ORIENT/fix_orient_eco.cpp
index 7c8ff1f6aa..ccc96ef161 100644
--- a/src/ORIENT/fix_orient_eco.cpp
+++ b/src/ORIENT/fix_orient_eco.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratdir_veces
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ORIENT/fix_orient_eco.h b/src/ORIENT/fix_orient_eco.h
index ca9fa31d7d..ec6f537a6a 100644
--- a/src/ORIENT/fix_orient_eco.h
+++ b/src/ORIENT/fix_orient_eco.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ORIENT/fix_orient_fcc.cpp b/src/ORIENT/fix_orient_fcc.cpp
index f64889d141..bee1c69a71 100644
--- a/src/ORIENT/fix_orient_fcc.cpp
+++ b/src/ORIENT/fix_orient_fcc.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ORIENT/fix_orient_fcc.h b/src/ORIENT/fix_orient_fcc.h
index 5d50a8e300..428ac4aad4 100644
--- a/src/ORIENT/fix_orient_fcc.h
+++ b/src/ORIENT/fix_orient_fcc.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/PERI/atom_vec_peri.cpp b/src/PERI/atom_vec_peri.cpp
index fd6b47990a..420d8c14c2 100644
--- a/src/PERI/atom_vec_peri.cpp
+++ b/src/PERI/atom_vec_peri.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/PERI/atom_vec_peri.h b/src/PERI/atom_vec_peri.h
index 8faaf0931e..e3072d127d 100644
--- a/src/PERI/atom_vec_peri.h
+++ b/src/PERI/atom_vec_peri.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/PERI/compute_damage_atom.cpp b/src/PERI/compute_damage_atom.cpp
index 1e08e534c6..c41a34eabe 100644
--- a/src/PERI/compute_damage_atom.cpp
+++ b/src/PERI/compute_damage_atom.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/PERI/compute_damage_atom.h b/src/PERI/compute_damage_atom.h
index f51ed30782..7e34595026 100644
--- a/src/PERI/compute_damage_atom.h
+++ b/src/PERI/compute_damage_atom.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/PERI/compute_dilatation_atom.cpp b/src/PERI/compute_dilatation_atom.cpp
index 9d44602756..a5dcf3f803 100644
--- a/src/PERI/compute_dilatation_atom.cpp
+++ b/src/PERI/compute_dilatation_atom.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/PERI/compute_dilatation_atom.h b/src/PERI/compute_dilatation_atom.h
index 50f4404b06..8ad185bb99 100644
--- a/src/PERI/compute_dilatation_atom.h
+++ b/src/PERI/compute_dilatation_atom.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/PERI/compute_plasticity_atom.cpp b/src/PERI/compute_plasticity_atom.cpp
index 425f6379e0..95c64db481 100644
--- a/src/PERI/compute_plasticity_atom.cpp
+++ b/src/PERI/compute_plasticity_atom.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/PERI/compute_plasticity_atom.h b/src/PERI/compute_plasticity_atom.h
index 53abe86332..75cbb2275a 100644
--- a/src/PERI/compute_plasticity_atom.h
+++ b/src/PERI/compute_plasticity_atom.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/PERI/fix_peri_neigh.cpp b/src/PERI/fix_peri_neigh.cpp
index 51b8adf741..71542b78c5 100644
--- a/src/PERI/fix_peri_neigh.cpp
+++ b/src/PERI/fix_peri_neigh.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/PERI/fix_peri_neigh.h b/src/PERI/fix_peri_neigh.h
index 348e6393cb..b6bd606212 100644
--- a/src/PERI/fix_peri_neigh.h
+++ b/src/PERI/fix_peri_neigh.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/PERI/pair_peri.cpp b/src/PERI/pair_peri.cpp
index f80de4c7b5..6606f36c6f 100644
--- a/src/PERI/pair_peri.cpp
+++ b/src/PERI/pair_peri.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/PERI/pair_peri.h b/src/PERI/pair_peri.h
index 14c93aa14a..8a9fbe8dcd 100644
--- a/src/PERI/pair_peri.h
+++ b/src/PERI/pair_peri.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/PERI/pair_peri_eps.cpp b/src/PERI/pair_peri_eps.cpp
index 19d73b0aed..77d8c078c4 100644
--- a/src/PERI/pair_peri_eps.cpp
+++ b/src/PERI/pair_peri_eps.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/PERI/pair_peri_eps.h b/src/PERI/pair_peri_eps.h
index 260d1ceb97..60a6a8a3e6 100644
--- a/src/PERI/pair_peri_eps.h
+++ b/src/PERI/pair_peri_eps.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/PERI/pair_peri_lps.cpp b/src/PERI/pair_peri_lps.cpp
index e63125fe1a..2e11b8c76f 100644
--- a/src/PERI/pair_peri_lps.cpp
+++ b/src/PERI/pair_peri_lps.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/PERI/pair_peri_lps.h b/src/PERI/pair_peri_lps.h
index 29e5f0fbfb..758e3234d2 100644
--- a/src/PERI/pair_peri_lps.h
+++ b/src/PERI/pair_peri_lps.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/PERI/pair_peri_pmb.cpp b/src/PERI/pair_peri_pmb.cpp
index 8743600d6e..1bed10a877 100644
--- a/src/PERI/pair_peri_pmb.cpp
+++ b/src/PERI/pair_peri_pmb.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/PERI/pair_peri_pmb.h b/src/PERI/pair_peri_pmb.h
index f8756c2448..047bc3a5f0 100644
--- a/src/PERI/pair_peri_pmb.h
+++ b/src/PERI/pair_peri_pmb.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/PERI/pair_peri_ves.cpp b/src/PERI/pair_peri_ves.cpp
index a7df5f4659..7e43678919 100644
--- a/src/PERI/pair_peri_ves.cpp
+++ b/src/PERI/pair_peri_ves.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/PERI/pair_peri_ves.h b/src/PERI/pair_peri_ves.h
index 9210dcfdb5..2c6680f9e7 100644
--- a/src/PERI/pair_peri_ves.h
+++ b/src/PERI/pair_peri_ves.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/PHONON/dynamical_matrix.cpp b/src/PHONON/dynamical_matrix.cpp
index 8f667f51f2..8e4f8557a2 100644
--- a/src/PHONON/dynamical_matrix.cpp
+++ b/src/PHONON/dynamical_matrix.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/PHONON/fix_phonon.cpp b/src/PHONON/fix_phonon.cpp
index 37361be26a..1a01f6c5ca 100644
--- a/src/PHONON/fix_phonon.cpp
+++ b/src/PHONON/fix_phonon.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/PHONON/fix_phonon.h b/src/PHONON/fix_phonon.h
index 7c790c5efb..c1489e5bcb 100644
--- a/src/PHONON/fix_phonon.h
+++ b/src/PHONON/fix_phonon.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   www.cs.sandia.gov/~sjplimp/lammps.html
-   Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/PHONON/third_order.cpp b/src/PHONON/third_order.cpp
index bbd6818b95..b7bba13c9f 100644
--- a/src/PHONON/third_order.cpp
+++ b/src/PHONON/third_order.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/PLUGIN/plugin.cpp b/src/PLUGIN/plugin.cpp
index 6b11ac269f..a507574e98 100644
--- a/src/PLUGIN/plugin.cpp
+++ b/src/PLUGIN/plugin.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/PLUGIN/plugin.h b/src/PLUGIN/plugin.h
index 8cfabc9ef2..4d8d6c29f8 100644
--- a/src/PLUGIN/plugin.h
+++ b/src/PLUGIN/plugin.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/PLUMED/fix_plumed.cpp b/src/PLUMED/fix_plumed.cpp
index 85bf2df3bc..f06d5474f6 100644
--- a/src/PLUMED/fix_plumed.cpp
+++ b/src/PLUMED/fix_plumed.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/PLUMED/fix_plumed.h b/src/PLUMED/fix_plumed.h
index f4dce376b8..b1cdc9db46 100644
--- a/src/PLUMED/fix_plumed.h
+++ b/src/PLUMED/fix_plumed.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/POEMS/fix_poems.cpp b/src/POEMS/fix_poems.cpp
index 20e0b7cc6b..e79c78ff78 100644
--- a/src/POEMS/fix_poems.cpp
+++ b/src/POEMS/fix_poems.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/POEMS/fix_poems.h b/src/POEMS/fix_poems.h
index c57832a7f3..99af171636 100644
--- a/src/POEMS/fix_poems.h
+++ b/src/POEMS/fix_poems.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/PTM/compute_ptm_atom.cpp b/src/PTM/compute_ptm_atom.cpp
index 10341d3cd0..0b15cf19af 100644
--- a/src/PTM/compute_ptm_atom.cpp
+++ b/src/PTM/compute_ptm_atom.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
          LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
          https://www.lammps.org/, Sandia National Laboratories
-         Steve Plimpton, sjplimp@sandia.gov
+         LAMMPS development team: developers@lammps.org
 
          Copyright (2003) Sandia Corporation.  Under the terms of Contract
          DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/PTM/compute_ptm_atom.h b/src/PTM/compute_ptm_atom.h
index 61101f6efa..94dab27009 100644
--- a/src/PTM/compute_ptm_atom.h
+++ b/src/PTM/compute_ptm_atom.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/PYTHON/fix_python_invoke.cpp b/src/PYTHON/fix_python_invoke.cpp
index 78ffe99ad3..786c48568d 100644
--- a/src/PYTHON/fix_python_invoke.cpp
+++ b/src/PYTHON/fix_python_invoke.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/PYTHON/fix_python_invoke.h b/src/PYTHON/fix_python_invoke.h
index 0a50f6859d..12f463501f 100644
--- a/src/PYTHON/fix_python_invoke.h
+++ b/src/PYTHON/fix_python_invoke.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/PYTHON/fix_python_move.cpp b/src/PYTHON/fix_python_move.cpp
index cdfce4a969..caa1557503 100644
--- a/src/PYTHON/fix_python_move.cpp
+++ b/src/PYTHON/fix_python_move.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/PYTHON/fix_python_move.h b/src/PYTHON/fix_python_move.h
index d975dc79c5..85a9a37b00 100644
--- a/src/PYTHON/fix_python_move.h
+++ b/src/PYTHON/fix_python_move.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/PYTHON/pair_python.cpp b/src/PYTHON/pair_python.cpp
index 9bf7066a0d..695954604c 100644
--- a/src/PYTHON/pair_python.cpp
+++ b/src/PYTHON/pair_python.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/PYTHON/pair_python.h b/src/PYTHON/pair_python.h
index 13c732aaf4..6651bcd153 100644
--- a/src/PYTHON/pair_python.h
+++ b/src/PYTHON/pair_python.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/PYTHON/python_compat.h b/src/PYTHON/python_compat.h
index 98aec37d37..775435ffd8 100644
--- a/src/PYTHON/python_compat.h
+++ b/src/PYTHON/python_compat.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/PYTHON/python_impl.cpp b/src/PYTHON/python_impl.cpp
index 5a7098814b..b42cac2b9f 100644
--- a/src/PYTHON/python_impl.cpp
+++ b/src/PYTHON/python_impl.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/PYTHON/python_impl.h b/src/PYTHON/python_impl.h
index 37f084156e..667980f8aa 100644
--- a/src/PYTHON/python_impl.h
+++ b/src/PYTHON/python_impl.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/PYTHON/python_utils.h b/src/PYTHON/python_utils.h
index bc801447a2..cc6b006e5f 100644
--- a/src/PYTHON/python_utils.h
+++ b/src/PYTHON/python_utils.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/QEQ/fix_qeq.cpp b/src/QEQ/fix_qeq.cpp
index b586ecb9d9..0b80de49a0 100644
--- a/src/QEQ/fix_qeq.cpp
+++ b/src/QEQ/fix_qeq.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/QEQ/fix_qeq.h b/src/QEQ/fix_qeq.h
index d381a61ba8..0d21d643fc 100644
--- a/src/QEQ/fix_qeq.h
+++ b/src/QEQ/fix_qeq.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ---------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/QEQ/fix_qeq_dynamic.cpp b/src/QEQ/fix_qeq_dynamic.cpp
index 257394ebb9..8e66d7e25f 100644
--- a/src/QEQ/fix_qeq_dynamic.cpp
+++ b/src/QEQ/fix_qeq_dynamic.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/QEQ/fix_qeq_dynamic.h b/src/QEQ/fix_qeq_dynamic.h
index 771a4365c9..29dc3825f6 100644
--- a/src/QEQ/fix_qeq_dynamic.h
+++ b/src/QEQ/fix_qeq_dynamic.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/QEQ/fix_qeq_fire.cpp b/src/QEQ/fix_qeq_fire.cpp
index d4dc68ace2..a12f096df7 100644
--- a/src/QEQ/fix_qeq_fire.cpp
+++ b/src/QEQ/fix_qeq_fire.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/QEQ/fix_qeq_fire.h b/src/QEQ/fix_qeq_fire.h
index 0af318bfa8..cc63618815 100644
--- a/src/QEQ/fix_qeq_fire.h
+++ b/src/QEQ/fix_qeq_fire.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/QEQ/fix_qeq_point.cpp b/src/QEQ/fix_qeq_point.cpp
index 9af903b0db..4f82bea4b5 100644
--- a/src/QEQ/fix_qeq_point.cpp
+++ b/src/QEQ/fix_qeq_point.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/QEQ/fix_qeq_point.h b/src/QEQ/fix_qeq_point.h
index 849ecbf7ca..c94d446353 100644
--- a/src/QEQ/fix_qeq_point.h
+++ b/src/QEQ/fix_qeq_point.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/QEQ/fix_qeq_shielded.cpp b/src/QEQ/fix_qeq_shielded.cpp
index afd2bd6ba3..1a575e2c8c 100644
--- a/src/QEQ/fix_qeq_shielded.cpp
+++ b/src/QEQ/fix_qeq_shielded.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/QEQ/fix_qeq_shielded.h b/src/QEQ/fix_qeq_shielded.h
index a29ca0041e..cdbf0fa443 100644
--- a/src/QEQ/fix_qeq_shielded.h
+++ b/src/QEQ/fix_qeq_shielded.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/QEQ/fix_qeq_slater.cpp b/src/QEQ/fix_qeq_slater.cpp
index 2ac9db880e..645164b45b 100644
--- a/src/QEQ/fix_qeq_slater.cpp
+++ b/src/QEQ/fix_qeq_slater.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/QEQ/fix_qeq_slater.h b/src/QEQ/fix_qeq_slater.h
index a1898e30e7..1f8127db24 100644
--- a/src/QEQ/fix_qeq_slater.h
+++ b/src/QEQ/fix_qeq_slater.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/QMMM/fix_qmmm.cpp b/src/QMMM/fix_qmmm.cpp
index ee297aa5d0..a72b6229c4 100644
--- a/src/QMMM/fix_qmmm.cpp
+++ b/src/QMMM/fix_qmmm.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/QMMM/fix_qmmm.h b/src/QMMM/fix_qmmm.h
index 7c16c59fb9..7a103794e6 100644
--- a/src/QMMM/fix_qmmm.h
+++ b/src/QMMM/fix_qmmm.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/QTB/fix_qbmsst.cpp b/src/QTB/fix_qbmsst.cpp
index 8ce7b616b1..839e08662c 100644
--- a/src/QTB/fix_qbmsst.cpp
+++ b/src/QTB/fix_qbmsst.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/QTB/fix_qbmsst.h b/src/QTB/fix_qbmsst.h
index c3830b0c35..ecfa5abf8e 100644
--- a/src/QTB/fix_qbmsst.h
+++ b/src/QTB/fix_qbmsst.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/QTB/fix_qtb.cpp b/src/QTB/fix_qtb.cpp
index f9faf2475c..2c0003b6f4 100644
--- a/src/QTB/fix_qtb.cpp
+++ b/src/QTB/fix_qtb.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/QTB/fix_qtb.h b/src/QTB/fix_qtb.h
index 1ee939a68e..2c2da97b0e 100644
--- a/src/QTB/fix_qtb.h
+++ b/src/QTB/fix_qtb.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REACTION/fix_bond_react.cpp b/src/REACTION/fix_bond_react.cpp
index 227eb86f10..f8aeca7cee 100644
--- a/src/REACTION/fix_bond_react.cpp
+++ b/src/REACTION/fix_bond_react.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
 LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
 https://www.lammps.org/, Sandia National Laboratories
-Steve Plimpton, sjplimp@sandia.gov
+LAMMPS development team: developers@lammps.org
 
 Copyright (2003) Sandia Corporation.  Under the terms of Contract
 DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REACTION/fix_bond_react.h b/src/REACTION/fix_bond_react.h
index f38fa1f136..e9ca7ec362 100644
--- a/src/REACTION/fix_bond_react.h
+++ b/src/REACTION/fix_bond_react.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REACTION/superpose3d.h b/src/REACTION/superpose3d.h
index d3836691d1..32e48db9da 100644
--- a/src/REACTION/superpose3d.h
+++ b/src/REACTION/superpose3d.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REAXFF/compute_spec_atom.cpp b/src/REAXFF/compute_spec_atom.cpp
index 1df4ae559b..39a9a19b2f 100644
--- a/src/REAXFF/compute_spec_atom.cpp
+++ b/src/REAXFF/compute_spec_atom.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Labo0ratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REAXFF/compute_spec_atom.h b/src/REAXFF/compute_spec_atom.h
index de3c0efb22..c2021d55a0 100644
--- a/src/REAXFF/compute_spec_atom.h
+++ b/src/REAXFF/compute_spec_atom.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Labo0ratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REAXFF/fix_acks2_reaxff.cpp b/src/REAXFF/fix_acks2_reaxff.cpp
index be71bc761f..29f0e2bf55 100644
--- a/src/REAXFF/fix_acks2_reaxff.cpp
+++ b/src/REAXFF/fix_acks2_reaxff.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REAXFF/fix_acks2_reaxff.h b/src/REAXFF/fix_acks2_reaxff.h
index 27ba196bbd..cfb4c8680d 100644
--- a/src/REAXFF/fix_acks2_reaxff.h
+++ b/src/REAXFF/fix_acks2_reaxff.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REAXFF/fix_qeq_reaxff.cpp b/src/REAXFF/fix_qeq_reaxff.cpp
index 48e93f682a..4e205c1558 100644
--- a/src/REAXFF/fix_qeq_reaxff.cpp
+++ b/src/REAXFF/fix_qeq_reaxff.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REAXFF/fix_qeq_reaxff.h b/src/REAXFF/fix_qeq_reaxff.h
index f0f46ed4ce..6d6f846793 100644
--- a/src/REAXFF/fix_qeq_reaxff.h
+++ b/src/REAXFF/fix_qeq_reaxff.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REAXFF/fix_reaxff.cpp b/src/REAXFF/fix_reaxff.cpp
index bd95dbcb38..06941cd8a0 100644
--- a/src/REAXFF/fix_reaxff.cpp
+++ b/src/REAXFF/fix_reaxff.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REAXFF/fix_reaxff.h b/src/REAXFF/fix_reaxff.h
index 650b75c9d8..ebd352edba 100644
--- a/src/REAXFF/fix_reaxff.h
+++ b/src/REAXFF/fix_reaxff.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REAXFF/fix_reaxff_bonds.cpp b/src/REAXFF/fix_reaxff_bonds.cpp
index 4b96cb21a1..3bb1e44a40 100644
--- a/src/REAXFF/fix_reaxff_bonds.cpp
+++ b/src/REAXFF/fix_reaxff_bonds.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REAXFF/fix_reaxff_bonds.h b/src/REAXFF/fix_reaxff_bonds.h
index 7443db8658..659001263f 100644
--- a/src/REAXFF/fix_reaxff_bonds.h
+++ b/src/REAXFF/fix_reaxff_bonds.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REAXFF/fix_reaxff_species.cpp b/src/REAXFF/fix_reaxff_species.cpp
index 2b99a883e6..938affbb98 100644
--- a/src/REAXFF/fix_reaxff_species.cpp
+++ b/src/REAXFF/fix_reaxff_species.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REAXFF/fix_reaxff_species.h b/src/REAXFF/fix_reaxff_species.h
index f441c3bc92..c63d35f52b 100644
--- a/src/REAXFF/fix_reaxff_species.h
+++ b/src/REAXFF/fix_reaxff_species.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REAXFF/pair_reaxff.cpp b/src/REAXFF/pair_reaxff.cpp
index e78edea9a9..ad1d47e8c6 100644
--- a/src/REAXFF/pair_reaxff.cpp
+++ b/src/REAXFF/pair_reaxff.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REAXFF/pair_reaxff.h b/src/REAXFF/pair_reaxff.h
index 68d4588f6e..926e0060c9 100644
--- a/src/REAXFF/pair_reaxff.h
+++ b/src/REAXFF/pair_reaxff.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REAXFF/reaxff_api.h b/src/REAXFF/reaxff_api.h
index 52ee3df603..d6a0410622 100644
--- a/src/REAXFF/reaxff_api.h
+++ b/src/REAXFF/reaxff_api.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REAXFF/reaxff_defs.h b/src/REAXFF/reaxff_defs.h
index 0650c518fe..abde8e64db 100644
--- a/src/REAXFF/reaxff_defs.h
+++ b/src/REAXFF/reaxff_defs.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REAXFF/reaxff_inline.h b/src/REAXFF/reaxff_inline.h
index b07f02631d..b5b3091da6 100644
--- a/src/REAXFF/reaxff_inline.h
+++ b/src/REAXFF/reaxff_inline.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REAXFF/reaxff_types.h b/src/REAXFF/reaxff_types.h
index 7b090c79ce..abf2f68173 100644
--- a/src/REAXFF/reaxff_types.h
+++ b/src/REAXFF/reaxff_types.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REPLICA/compute_event_displace.cpp b/src/REPLICA/compute_event_displace.cpp
index 6a8791de71..a501dfd4fd 100644
--- a/src/REPLICA/compute_event_displace.cpp
+++ b/src/REPLICA/compute_event_displace.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REPLICA/compute_event_displace.h b/src/REPLICA/compute_event_displace.h
index 990847194d..a8bb9f333a 100644
--- a/src/REPLICA/compute_event_displace.h
+++ b/src/REPLICA/compute_event_displace.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REPLICA/compute_pressure_grem.cpp b/src/REPLICA/compute_pressure_grem.cpp
index 3657d6d028..50790ead2e 100644
--- a/src/REPLICA/compute_pressure_grem.cpp
+++ b/src/REPLICA/compute_pressure_grem.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REPLICA/compute_pressure_grem.h b/src/REPLICA/compute_pressure_grem.h
index cf11ed2e17..dbcaf16731 100644
--- a/src/REPLICA/compute_pressure_grem.h
+++ b/src/REPLICA/compute_pressure_grem.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REPLICA/fix_event.cpp b/src/REPLICA/fix_event.cpp
index 2f4f44d46f..a96f0e2b7c 100644
--- a/src/REPLICA/fix_event.cpp
+++ b/src/REPLICA/fix_event.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REPLICA/fix_event.h b/src/REPLICA/fix_event.h
index 1eb2d75f84..45575d605f 100644
--- a/src/REPLICA/fix_event.h
+++ b/src/REPLICA/fix_event.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REPLICA/fix_event_hyper.cpp b/src/REPLICA/fix_event_hyper.cpp
index 9cdb881d06..e388eb5e26 100644
--- a/src/REPLICA/fix_event_hyper.cpp
+++ b/src/REPLICA/fix_event_hyper.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REPLICA/fix_event_hyper.h b/src/REPLICA/fix_event_hyper.h
index 8c65ef1c79..a8ca78e46d 100644
--- a/src/REPLICA/fix_event_hyper.h
+++ b/src/REPLICA/fix_event_hyper.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REPLICA/fix_event_prd.cpp b/src/REPLICA/fix_event_prd.cpp
index 9e1aee90e6..783661dd68 100644
--- a/src/REPLICA/fix_event_prd.cpp
+++ b/src/REPLICA/fix_event_prd.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REPLICA/fix_event_prd.h b/src/REPLICA/fix_event_prd.h
index 57ce9ede64..e3e98b4850 100644
--- a/src/REPLICA/fix_event_prd.h
+++ b/src/REPLICA/fix_event_prd.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REPLICA/fix_event_tad.cpp b/src/REPLICA/fix_event_tad.cpp
index 1ab34d3eed..6e02cebaa7 100644
--- a/src/REPLICA/fix_event_tad.cpp
+++ b/src/REPLICA/fix_event_tad.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REPLICA/fix_event_tad.h b/src/REPLICA/fix_event_tad.h
index 5523df7107..ff5d4bb998 100644
--- a/src/REPLICA/fix_event_tad.h
+++ b/src/REPLICA/fix_event_tad.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REPLICA/fix_grem.cpp b/src/REPLICA/fix_grem.cpp
index 1d0dceda96..6633f612ad 100644
--- a/src/REPLICA/fix_grem.cpp
+++ b/src/REPLICA/fix_grem.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REPLICA/fix_grem.h b/src/REPLICA/fix_grem.h
index a1ffae353a..e33a2f247d 100644
--- a/src/REPLICA/fix_grem.h
+++ b/src/REPLICA/fix_grem.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REPLICA/fix_hyper.cpp b/src/REPLICA/fix_hyper.cpp
index dc458dd3c6..f334f6a592 100644
--- a/src/REPLICA/fix_hyper.cpp
+++ b/src/REPLICA/fix_hyper.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REPLICA/fix_hyper.h b/src/REPLICA/fix_hyper.h
index 9d646f9927..a5e9e2e093 100644
--- a/src/REPLICA/fix_hyper.h
+++ b/src/REPLICA/fix_hyper.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REPLICA/fix_hyper_global.cpp b/src/REPLICA/fix_hyper_global.cpp
index 232a72a9ad..d262c49fda 100644
--- a/src/REPLICA/fix_hyper_global.cpp
+++ b/src/REPLICA/fix_hyper_global.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REPLICA/fix_hyper_global.h b/src/REPLICA/fix_hyper_global.h
index 89e17b5ef0..123a879b83 100644
--- a/src/REPLICA/fix_hyper_global.h
+++ b/src/REPLICA/fix_hyper_global.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REPLICA/fix_hyper_local.cpp b/src/REPLICA/fix_hyper_local.cpp
index 9364a2f753..0ed3c14451 100644
--- a/src/REPLICA/fix_hyper_local.cpp
+++ b/src/REPLICA/fix_hyper_local.cpp
@@ -2,7 +2,7 @@
  /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REPLICA/fix_hyper_local.h b/src/REPLICA/fix_hyper_local.h
index ea7b3e3dfe..0ef54fbf1a 100644
--- a/src/REPLICA/fix_hyper_local.h
+++ b/src/REPLICA/fix_hyper_local.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REPLICA/fix_neb.cpp b/src/REPLICA/fix_neb.cpp
index bb15e99fd2..3ebf64d609 100644
--- a/src/REPLICA/fix_neb.cpp
+++ b/src/REPLICA/fix_neb.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REPLICA/fix_neb.h b/src/REPLICA/fix_neb.h
index 80ffc130d9..a5aa831163 100644
--- a/src/REPLICA/fix_neb.h
+++ b/src/REPLICA/fix_neb.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REPLICA/fix_pimd.cpp b/src/REPLICA/fix_pimd.cpp
index 32c468765e..969d412b89 100644
--- a/src/REPLICA/fix_pimd.cpp
+++ b/src/REPLICA/fix_pimd.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REPLICA/fix_pimd.h b/src/REPLICA/fix_pimd.h
index ad3c7d31b0..384bc2ce25 100644
--- a/src/REPLICA/fix_pimd.h
+++ b/src/REPLICA/fix_pimd.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REPLICA/hyper.cpp b/src/REPLICA/hyper.cpp
index 9fa4910473..122906c6f6 100644
--- a/src/REPLICA/hyper.cpp
+++ b/src/REPLICA/hyper.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REPLICA/hyper.h b/src/REPLICA/hyper.h
index 1ea7fa0327..ae749d8ffa 100644
--- a/src/REPLICA/hyper.h
+++ b/src/REPLICA/hyper.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REPLICA/neb.cpp b/src/REPLICA/neb.cpp
index a811dabfd5..11dae022e4 100644
--- a/src/REPLICA/neb.cpp
+++ b/src/REPLICA/neb.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REPLICA/neb.h b/src/REPLICA/neb.h
index 9bbd6966e6..cad0ac7122 100644
--- a/src/REPLICA/neb.h
+++ b/src/REPLICA/neb.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REPLICA/prd.cpp b/src/REPLICA/prd.cpp
index 79d09080ec..0539bce341 100644
--- a/src/REPLICA/prd.cpp
+++ b/src/REPLICA/prd.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REPLICA/prd.h b/src/REPLICA/prd.h
index 2284b93aaa..1509d87107 100644
--- a/src/REPLICA/prd.h
+++ b/src/REPLICA/prd.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REPLICA/tad.cpp b/src/REPLICA/tad.cpp
index 91ea2a0a29..d400e48386 100644
--- a/src/REPLICA/tad.cpp
+++ b/src/REPLICA/tad.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REPLICA/tad.h b/src/REPLICA/tad.h
index b16477096c..bc0678302b 100644
--- a/src/REPLICA/tad.h
+++ b/src/REPLICA/tad.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REPLICA/temper.cpp b/src/REPLICA/temper.cpp
index 1bac1aea92..9e7e67d79d 100644
--- a/src/REPLICA/temper.cpp
+++ b/src/REPLICA/temper.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REPLICA/temper.h b/src/REPLICA/temper.h
index 39e4661fcd..b557e8ddd8 100644
--- a/src/REPLICA/temper.h
+++ b/src/REPLICA/temper.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REPLICA/temper_grem.cpp b/src/REPLICA/temper_grem.cpp
index 72dd331491..68fbb4eef6 100644
--- a/src/REPLICA/temper_grem.cpp
+++ b/src/REPLICA/temper_grem.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REPLICA/temper_grem.h b/src/REPLICA/temper_grem.h
index f372a75feb..3c41f9b082 100644
--- a/src/REPLICA/temper_grem.h
+++ b/src/REPLICA/temper_grem.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REPLICA/temper_npt.cpp b/src/REPLICA/temper_npt.cpp
index eaf429380f..6567cb83e1 100644
--- a/src/REPLICA/temper_npt.cpp
+++ b/src/REPLICA/temper_npt.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REPLICA/temper_npt.h b/src/REPLICA/temper_npt.h
index b6e92f7d83..3a51fc74e4 100644
--- a/src/REPLICA/temper_npt.h
+++ b/src/REPLICA/temper_npt.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REPLICA/verlet_split.cpp b/src/REPLICA/verlet_split.cpp
index 661b86129c..0109cc51f0 100644
--- a/src/REPLICA/verlet_split.cpp
+++ b/src/REPLICA/verlet_split.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/REPLICA/verlet_split.h b/src/REPLICA/verlet_split.h
index 2ab679472b..6bffac1d38 100644
--- a/src/REPLICA/verlet_split.h
+++ b/src/REPLICA/verlet_split.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- -------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/RIGID/compute_erotate_rigid.cpp b/src/RIGID/compute_erotate_rigid.cpp
index 6e51e4853f..3d4ee18003 100644
--- a/src/RIGID/compute_erotate_rigid.cpp
+++ b/src/RIGID/compute_erotate_rigid.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/RIGID/compute_erotate_rigid.h b/src/RIGID/compute_erotate_rigid.h
index ea160df17f..cab00da740 100644
--- a/src/RIGID/compute_erotate_rigid.h
+++ b/src/RIGID/compute_erotate_rigid.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/RIGID/compute_ke_rigid.cpp b/src/RIGID/compute_ke_rigid.cpp
index 1b858dea15..a063db567a 100644
--- a/src/RIGID/compute_ke_rigid.cpp
+++ b/src/RIGID/compute_ke_rigid.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/RIGID/compute_ke_rigid.h b/src/RIGID/compute_ke_rigid.h
index 71fecb0d09..6b05d301a3 100644
--- a/src/RIGID/compute_ke_rigid.h
+++ b/src/RIGID/compute_ke_rigid.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/RIGID/compute_rigid_local.cpp b/src/RIGID/compute_rigid_local.cpp
index 21b232fdfe..1884d509d5 100644
--- a/src/RIGID/compute_rigid_local.cpp
+++ b/src/RIGID/compute_rigid_local.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/RIGID/compute_rigid_local.h b/src/RIGID/compute_rigid_local.h
index 3314307f2c..b1e1ef0433 100644
--- a/src/RIGID/compute_rigid_local.h
+++ b/src/RIGID/compute_rigid_local.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/RIGID/fix_ehex.cpp b/src/RIGID/fix_ehex.cpp
index 6bbd1b7424..9d583dc429 100644
--- a/src/RIGID/fix_ehex.cpp
+++ b/src/RIGID/fix_ehex.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/RIGID/fix_ehex.h b/src/RIGID/fix_ehex.h
index bbaddd5118..f24d1616f8 100644
--- a/src/RIGID/fix_ehex.h
+++ b/src/RIGID/fix_ehex.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/RIGID/fix_rattle.cpp b/src/RIGID/fix_rattle.cpp
index afe08415c3..906ad5bd38 100644
--- a/src/RIGID/fix_rattle.cpp
+++ b/src/RIGID/fix_rattle.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/RIGID/fix_rattle.h b/src/RIGID/fix_rattle.h
index 3e96e41efd..aad2f98b03 100644
--- a/src/RIGID/fix_rattle.h
+++ b/src/RIGID/fix_rattle.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/RIGID/fix_rigid.cpp b/src/RIGID/fix_rigid.cpp
index f21d46d576..aa188c7f61 100644
--- a/src/RIGID/fix_rigid.cpp
+++ b/src/RIGID/fix_rigid.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/RIGID/fix_rigid.h b/src/RIGID/fix_rigid.h
index 027c3eb59c..1e94adec09 100644
--- a/src/RIGID/fix_rigid.h
+++ b/src/RIGID/fix_rigid.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/RIGID/fix_rigid_nh.cpp b/src/RIGID/fix_rigid_nh.cpp
index 622a2f86b0..a32a0c9442 100644
--- a/src/RIGID/fix_rigid_nh.cpp
+++ b/src/RIGID/fix_rigid_nh.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/RIGID/fix_rigid_nh.h b/src/RIGID/fix_rigid_nh.h
index ea628355dc..94600f97d1 100644
--- a/src/RIGID/fix_rigid_nh.h
+++ b/src/RIGID/fix_rigid_nh.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/RIGID/fix_rigid_nh_small.cpp b/src/RIGID/fix_rigid_nh_small.cpp
index bd8db90827..0ca854120e 100644
--- a/src/RIGID/fix_rigid_nh_small.cpp
+++ b/src/RIGID/fix_rigid_nh_small.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/RIGID/fix_rigid_nh_small.h b/src/RIGID/fix_rigid_nh_small.h
index edc7f7694b..3d637b6aea 100644
--- a/src/RIGID/fix_rigid_nh_small.h
+++ b/src/RIGID/fix_rigid_nh_small.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/RIGID/fix_rigid_nph.cpp b/src/RIGID/fix_rigid_nph.cpp
index 6fcdc66fec..08d1d81a26 100644
--- a/src/RIGID/fix_rigid_nph.cpp
+++ b/src/RIGID/fix_rigid_nph.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/RIGID/fix_rigid_nph.h b/src/RIGID/fix_rigid_nph.h
index 0d0e22c2f6..fa8c53ea06 100644
--- a/src/RIGID/fix_rigid_nph.h
+++ b/src/RIGID/fix_rigid_nph.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/RIGID/fix_rigid_nph_small.cpp b/src/RIGID/fix_rigid_nph_small.cpp
index 7f6f81d858..f44e894f43 100644
--- a/src/RIGID/fix_rigid_nph_small.cpp
+++ b/src/RIGID/fix_rigid_nph_small.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/RIGID/fix_rigid_nph_small.h b/src/RIGID/fix_rigid_nph_small.h
index f6e99db2a7..ba354c95b3 100644
--- a/src/RIGID/fix_rigid_nph_small.h
+++ b/src/RIGID/fix_rigid_nph_small.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/RIGID/fix_rigid_npt.cpp b/src/RIGID/fix_rigid_npt.cpp
index 342144f82f..4b568d63e1 100644
--- a/src/RIGID/fix_rigid_npt.cpp
+++ b/src/RIGID/fix_rigid_npt.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/RIGID/fix_rigid_npt.h b/src/RIGID/fix_rigid_npt.h
index c079751012..cd0afec1dd 100644
--- a/src/RIGID/fix_rigid_npt.h
+++ b/src/RIGID/fix_rigid_npt.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/RIGID/fix_rigid_npt_small.cpp b/src/RIGID/fix_rigid_npt_small.cpp
index 701ed0c9f2..00643bcbd1 100644
--- a/src/RIGID/fix_rigid_npt_small.cpp
+++ b/src/RIGID/fix_rigid_npt_small.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/RIGID/fix_rigid_npt_small.h b/src/RIGID/fix_rigid_npt_small.h
index 77a74f2265..6acd22025e 100644
--- a/src/RIGID/fix_rigid_npt_small.h
+++ b/src/RIGID/fix_rigid_npt_small.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/RIGID/fix_rigid_nve.cpp b/src/RIGID/fix_rigid_nve.cpp
index 1d16eed335..9f7b841271 100644
--- a/src/RIGID/fix_rigid_nve.cpp
+++ b/src/RIGID/fix_rigid_nve.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/RIGID/fix_rigid_nve.h b/src/RIGID/fix_rigid_nve.h
index b38203c114..4f3fe5ee04 100644
--- a/src/RIGID/fix_rigid_nve.h
+++ b/src/RIGID/fix_rigid_nve.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/RIGID/fix_rigid_nve_small.cpp b/src/RIGID/fix_rigid_nve_small.cpp
index 67b4e5204e..483bf942fd 100644
--- a/src/RIGID/fix_rigid_nve_small.cpp
+++ b/src/RIGID/fix_rigid_nve_small.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/RIGID/fix_rigid_nve_small.h b/src/RIGID/fix_rigid_nve_small.h
index 0255d1d750..97ae70cec5 100644
--- a/src/RIGID/fix_rigid_nve_small.h
+++ b/src/RIGID/fix_rigid_nve_small.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/RIGID/fix_rigid_nvt.cpp b/src/RIGID/fix_rigid_nvt.cpp
index 6cc436734d..e7ee90e576 100644
--- a/src/RIGID/fix_rigid_nvt.cpp
+++ b/src/RIGID/fix_rigid_nvt.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/RIGID/fix_rigid_nvt.h b/src/RIGID/fix_rigid_nvt.h
index be01a3c72b..73e266b2d6 100644
--- a/src/RIGID/fix_rigid_nvt.h
+++ b/src/RIGID/fix_rigid_nvt.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/RIGID/fix_rigid_nvt_small.cpp b/src/RIGID/fix_rigid_nvt_small.cpp
index c3a7aed35f..f568255a3f 100644
--- a/src/RIGID/fix_rigid_nvt_small.cpp
+++ b/src/RIGID/fix_rigid_nvt_small.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/RIGID/fix_rigid_nvt_small.h b/src/RIGID/fix_rigid_nvt_small.h
index 89b71a1470..39e1a71e75 100644
--- a/src/RIGID/fix_rigid_nvt_small.h
+++ b/src/RIGID/fix_rigid_nvt_small.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/RIGID/fix_rigid_small.cpp b/src/RIGID/fix_rigid_small.cpp
index ec3e58d5f5..8d62164cb5 100644
--- a/src/RIGID/fix_rigid_small.cpp
+++ b/src/RIGID/fix_rigid_small.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/RIGID/fix_rigid_small.h b/src/RIGID/fix_rigid_small.h
index e669867e1b..b473026fdb 100644
--- a/src/RIGID/fix_rigid_small.h
+++ b/src/RIGID/fix_rigid_small.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/RIGID/fix_shake.cpp b/src/RIGID/fix_shake.cpp
index d74f72fb69..c9d85e10d4 100644
--- a/src/RIGID/fix_shake.cpp
+++ b/src/RIGID/fix_shake.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/RIGID/fix_shake.h b/src/RIGID/fix_shake.h
index 12e24fb350..c196acba69 100644
--- a/src/RIGID/fix_shake.h
+++ b/src/RIGID/fix_shake.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/RIGID/rigid_const.h b/src/RIGID/rigid_const.h
index 16f20d567e..690848663c 100644
--- a/src/RIGID/rigid_const.h
+++ b/src/RIGID/rigid_const.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SCAFACOS/scafacos.cpp b/src/SCAFACOS/scafacos.cpp
index 5e4981663f..d8e5c92ad9 100644
--- a/src/SCAFACOS/scafacos.cpp
+++ b/src/SCAFACOS/scafacos.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SCAFACOS/scafacos.h b/src/SCAFACOS/scafacos.h
index 2d6cf0b1d4..82e506bedc 100644
--- a/src/SCAFACOS/scafacos.h
+++ b/src/SCAFACOS/scafacos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SHOCK/fix_append_atoms.cpp b/src/SHOCK/fix_append_atoms.cpp
index 63a3d8c839..9ab788b352 100644
--- a/src/SHOCK/fix_append_atoms.cpp
+++ b/src/SHOCK/fix_append_atoms.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SHOCK/fix_append_atoms.h b/src/SHOCK/fix_append_atoms.h
index d2118c1975..5fbe9e904b 100644
--- a/src/SHOCK/fix_append_atoms.h
+++ b/src/SHOCK/fix_append_atoms.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SHOCK/fix_msst.cpp b/src/SHOCK/fix_msst.cpp
index 35010fc31c..061de7b57a 100644
--- a/src/SHOCK/fix_msst.cpp
+++ b/src/SHOCK/fix_msst.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SHOCK/fix_msst.h b/src/SHOCK/fix_msst.h
index 96cf8e0e96..8cd3f79a89 100644
--- a/src/SHOCK/fix_msst.h
+++ b/src/SHOCK/fix_msst.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SHOCK/fix_nphug.cpp b/src/SHOCK/fix_nphug.cpp
index 46a3ccf0ef..0f9bb3ba93 100644
--- a/src/SHOCK/fix_nphug.cpp
+++ b/src/SHOCK/fix_nphug.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SHOCK/fix_nphug.h b/src/SHOCK/fix_nphug.h
index 80972b5aa2..039f59e19f 100644
--- a/src/SHOCK/fix_nphug.h
+++ b/src/SHOCK/fix_nphug.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SHOCK/fix_wall_piston.cpp b/src/SHOCK/fix_wall_piston.cpp
index d27a58e6d9..82cec907f4 100644
--- a/src/SHOCK/fix_wall_piston.cpp
+++ b/src/SHOCK/fix_wall_piston.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SHOCK/fix_wall_piston.h b/src/SHOCK/fix_wall_piston.h
index 3c6908840a..d2eaedae82 100644
--- a/src/SHOCK/fix_wall_piston.h
+++ b/src/SHOCK/fix_wall_piston.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SMTBQ/pair_smatb.cpp b/src/SMTBQ/pair_smatb.cpp
index 85ae93239a..85446b7a62 100644
--- a/src/SMTBQ/pair_smatb.cpp
+++ b/src/SMTBQ/pair_smatb.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SMTBQ/pair_smatb.h b/src/SMTBQ/pair_smatb.h
index 198ea10559..7d98d8afd9 100644
--- a/src/SMTBQ/pair_smatb.h
+++ b/src/SMTBQ/pair_smatb.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SMTBQ/pair_smatb_single.cpp b/src/SMTBQ/pair_smatb_single.cpp
index 426c0a2442..756941b2b7 100644
--- a/src/SMTBQ/pair_smatb_single.cpp
+++ b/src/SMTBQ/pair_smatb_single.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SMTBQ/pair_smatb_single.h b/src/SMTBQ/pair_smatb_single.h
index 619192b31f..d012cd9ef5 100644
--- a/src/SMTBQ/pair_smatb_single.h
+++ b/src/SMTBQ/pair_smatb_single.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SMTBQ/pair_smtbq.cpp b/src/SMTBQ/pair_smtbq.cpp
index bf6181cb94..5bfe74ff52 100644
--- a/src/SMTBQ/pair_smtbq.cpp
+++ b/src/SMTBQ/pair_smtbq.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SMTBQ/pair_smtbq.h b/src/SMTBQ/pair_smtbq.h
index 2809405697..62d2ea86e5 100644
--- a/src/SMTBQ/pair_smtbq.h
+++ b/src/SMTBQ/pair_smtbq.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPH/atom_vec_sph.cpp b/src/SPH/atom_vec_sph.cpp
index a26967a57b..c27a53069e 100644
--- a/src/SPH/atom_vec_sph.cpp
+++ b/src/SPH/atom_vec_sph.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPH/atom_vec_sph.h b/src/SPH/atom_vec_sph.h
index 18d82d76de..8e607f3b45 100644
--- a/src/SPH/atom_vec_sph.h
+++ b/src/SPH/atom_vec_sph.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPH/compute_sph_e_atom.cpp b/src/SPH/compute_sph_e_atom.cpp
index 24f81c7997..05e752c49b 100644
--- a/src/SPH/compute_sph_e_atom.cpp
+++ b/src/SPH/compute_sph_e_atom.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPH/compute_sph_e_atom.h b/src/SPH/compute_sph_e_atom.h
index 00ff5550d7..884678f366 100644
--- a/src/SPH/compute_sph_e_atom.h
+++ b/src/SPH/compute_sph_e_atom.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPH/compute_sph_rho_atom.cpp b/src/SPH/compute_sph_rho_atom.cpp
index 08d47326e1..9c596bdfc3 100644
--- a/src/SPH/compute_sph_rho_atom.cpp
+++ b/src/SPH/compute_sph_rho_atom.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPH/compute_sph_rho_atom.h b/src/SPH/compute_sph_rho_atom.h
index a3a366df07..3bd82a3f27 100644
--- a/src/SPH/compute_sph_rho_atom.h
+++ b/src/SPH/compute_sph_rho_atom.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPH/compute_sph_t_atom.cpp b/src/SPH/compute_sph_t_atom.cpp
index 88e6e3443a..4a83013434 100644
--- a/src/SPH/compute_sph_t_atom.cpp
+++ b/src/SPH/compute_sph_t_atom.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPH/compute_sph_t_atom.h b/src/SPH/compute_sph_t_atom.h
index 786fb8b063..499061db03 100644
--- a/src/SPH/compute_sph_t_atom.h
+++ b/src/SPH/compute_sph_t_atom.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPH/fix_sph.cpp b/src/SPH/fix_sph.cpp
index 9711653951..0dafcee7c0 100644
--- a/src/SPH/fix_sph.cpp
+++ b/src/SPH/fix_sph.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPH/fix_sph.h b/src/SPH/fix_sph.h
index 0bb9f2f965..415e38bd21 100644
--- a/src/SPH/fix_sph.h
+++ b/src/SPH/fix_sph.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPH/fix_sph_stationary.cpp b/src/SPH/fix_sph_stationary.cpp
index bb3fc6547a..673a7d50bf 100644
--- a/src/SPH/fix_sph_stationary.cpp
+++ b/src/SPH/fix_sph_stationary.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPH/fix_sph_stationary.h b/src/SPH/fix_sph_stationary.h
index b558aba917..51e336a038 100644
--- a/src/SPH/fix_sph_stationary.h
+++ b/src/SPH/fix_sph_stationary.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPH/pair_sph_heatconduction.cpp b/src/SPH/pair_sph_heatconduction.cpp
index 7a7a5774bd..cb27982fa3 100644
--- a/src/SPH/pair_sph_heatconduction.cpp
+++ b/src/SPH/pair_sph_heatconduction.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPH/pair_sph_heatconduction.h b/src/SPH/pair_sph_heatconduction.h
index de35075680..16d1bada7c 100644
--- a/src/SPH/pair_sph_heatconduction.h
+++ b/src/SPH/pair_sph_heatconduction.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPH/pair_sph_idealgas.cpp b/src/SPH/pair_sph_idealgas.cpp
index 41e0f011b7..114d323bbd 100644
--- a/src/SPH/pair_sph_idealgas.cpp
+++ b/src/SPH/pair_sph_idealgas.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPH/pair_sph_idealgas.h b/src/SPH/pair_sph_idealgas.h
index a9c1e25b05..3d61d76616 100644
--- a/src/SPH/pair_sph_idealgas.h
+++ b/src/SPH/pair_sph_idealgas.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPH/pair_sph_lj.cpp b/src/SPH/pair_sph_lj.cpp
index 4ace66809d..d59a3ad992 100644
--- a/src/SPH/pair_sph_lj.cpp
+++ b/src/SPH/pair_sph_lj.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPH/pair_sph_lj.h b/src/SPH/pair_sph_lj.h
index 7fe51ed39f..47c34159e1 100644
--- a/src/SPH/pair_sph_lj.h
+++ b/src/SPH/pair_sph_lj.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPH/pair_sph_rhosum.cpp b/src/SPH/pair_sph_rhosum.cpp
index 30fac93036..34adf3ce87 100644
--- a/src/SPH/pair_sph_rhosum.cpp
+++ b/src/SPH/pair_sph_rhosum.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPH/pair_sph_rhosum.h b/src/SPH/pair_sph_rhosum.h
index f2021360ca..d1e1a95fce 100644
--- a/src/SPH/pair_sph_rhosum.h
+++ b/src/SPH/pair_sph_rhosum.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPH/pair_sph_taitwater.cpp b/src/SPH/pair_sph_taitwater.cpp
index eb05ab6f93..9a5991718d 100644
--- a/src/SPH/pair_sph_taitwater.cpp
+++ b/src/SPH/pair_sph_taitwater.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPH/pair_sph_taitwater.h b/src/SPH/pair_sph_taitwater.h
index 40cda898b7..c618469cbe 100644
--- a/src/SPH/pair_sph_taitwater.h
+++ b/src/SPH/pair_sph_taitwater.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPH/pair_sph_taitwater_morris.cpp b/src/SPH/pair_sph_taitwater_morris.cpp
index 0cbecc1dcb..50fcd270f6 100644
--- a/src/SPH/pair_sph_taitwater_morris.cpp
+++ b/src/SPH/pair_sph_taitwater_morris.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
  https://www.lammps.org/, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
+ LAMMPS development team: developers@lammps.org
 
  Copyright (2003) Sandia Corporation.  Under the terms of Contract
  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPH/pair_sph_taitwater_morris.h b/src/SPH/pair_sph_taitwater_morris.h
index 1bd0153b5f..92de298ed9 100644
--- a/src/SPH/pair_sph_taitwater_morris.h
+++ b/src/SPH/pair_sph_taitwater_morris.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPIN/atom_vec_spin.cpp b/src/SPIN/atom_vec_spin.cpp
index 209704fef8..5534f148d3 100644
--- a/src/SPIN/atom_vec_spin.cpp
+++ b/src/SPIN/atom_vec_spin.cpp
@@ -2,7 +2,7 @@
 
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPIN/atom_vec_spin.h b/src/SPIN/atom_vec_spin.h
index c6ce33a10e..f2eb24afc9 100644
--- a/src/SPIN/atom_vec_spin.h
+++ b/src/SPIN/atom_vec_spin.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp
index a6dfdf79d2..5667ab767d 100644
--- a/src/SPIN/compute_spin.cpp
+++ b/src/SPIN/compute_spin.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPIN/compute_spin.h b/src/SPIN/compute_spin.h
index 1bcebfec67..80253e776d 100644
--- a/src/SPIN/compute_spin.h
+++ b/src/SPIN/compute_spin.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPIN/fix_langevin_spin.cpp b/src/SPIN/fix_langevin_spin.cpp
index a29ce8aa2c..18c4045d7a 100644
--- a/src/SPIN/fix_langevin_spin.cpp
+++ b/src/SPIN/fix_langevin_spin.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPIN/fix_langevin_spin.h b/src/SPIN/fix_langevin_spin.h
index 478ad09c94..ddf2bc9790 100644
--- a/src/SPIN/fix_langevin_spin.h
+++ b/src/SPIN/fix_langevin_spin.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPIN/fix_neb_spin.cpp b/src/SPIN/fix_neb_spin.cpp
index 0a96227c46..ea8ce9c1fc 100644
--- a/src/SPIN/fix_neb_spin.cpp
+++ b/src/SPIN/fix_neb_spin.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPIN/fix_neb_spin.h b/src/SPIN/fix_neb_spin.h
index 86e633b3b2..e621b7579d 100644
--- a/src/SPIN/fix_neb_spin.h
+++ b/src/SPIN/fix_neb_spin.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp
index 062f3c1b00..3845fb7488 100644
--- a/src/SPIN/fix_nve_spin.cpp
+++ b/src/SPIN/fix_nve_spin.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPIN/fix_nve_spin.h b/src/SPIN/fix_nve_spin.h
index d1b03b2518..ab7a0b415b 100644
--- a/src/SPIN/fix_nve_spin.h
+++ b/src/SPIN/fix_nve_spin.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPIN/fix_precession_spin.cpp b/src/SPIN/fix_precession_spin.cpp
index 6f4bc10b87..0d189db9ff 100644
--- a/src/SPIN/fix_precession_spin.cpp
+++ b/src/SPIN/fix_precession_spin.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPIN/fix_precession_spin.h b/src/SPIN/fix_precession_spin.h
index cd891f8670..b578079a7e 100644
--- a/src/SPIN/fix_precession_spin.h
+++ b/src/SPIN/fix_precession_spin.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPIN/fix_setforce_spin.cpp b/src/SPIN/fix_setforce_spin.cpp
index a88a84f0bb..b54dbf1b7e 100644
--- a/src/SPIN/fix_setforce_spin.cpp
+++ b/src/SPIN/fix_setforce_spin.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPIN/fix_setforce_spin.h b/src/SPIN/fix_setforce_spin.h
index b927d1bee3..c8855e14f7 100644
--- a/src/SPIN/fix_setforce_spin.h
+++ b/src/SPIN/fix_setforce_spin.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPIN/min_spin.cpp b/src/SPIN/min_spin.cpp
index 4f28db2296..a2202cba32 100644
--- a/src/SPIN/min_spin.cpp
+++ b/src/SPIN/min_spin.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPIN/min_spin.h b/src/SPIN/min_spin.h
index 14117d9189..d9cb0be7d1 100644
--- a/src/SPIN/min_spin.h
+++ b/src/SPIN/min_spin.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPIN/min_spin_cg.cpp b/src/SPIN/min_spin_cg.cpp
index 9867f7aab5..1f89f9d93f 100644
--- a/src/SPIN/min_spin_cg.cpp
+++ b/src/SPIN/min_spin_cg.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPIN/min_spin_cg.h b/src/SPIN/min_spin_cg.h
index 581a343233..7ea0fc1905 100644
--- a/src/SPIN/min_spin_cg.h
+++ b/src/SPIN/min_spin_cg.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPIN/min_spin_lbfgs.cpp b/src/SPIN/min_spin_lbfgs.cpp
index de3b70f01f..ea52842fcc 100644
--- a/src/SPIN/min_spin_lbfgs.cpp
+++ b/src/SPIN/min_spin_lbfgs.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPIN/min_spin_lbfgs.h b/src/SPIN/min_spin_lbfgs.h
index bc8ae42567..cd3a051208 100644
--- a/src/SPIN/min_spin_lbfgs.h
+++ b/src/SPIN/min_spin_lbfgs.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPIN/neb_spin.cpp b/src/SPIN/neb_spin.cpp
index 692883fc0a..5fbf8d67f6 100644
--- a/src/SPIN/neb_spin.cpp
+++ b/src/SPIN/neb_spin.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPIN/neb_spin.h b/src/SPIN/neb_spin.h
index 544d2c7c63..3491dfb32b 100644
--- a/src/SPIN/neb_spin.h
+++ b/src/SPIN/neb_spin.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPIN/pair_spin.cpp b/src/SPIN/pair_spin.cpp
index d236e910c7..606b19da48 100644
--- a/src/SPIN/pair_spin.cpp
+++ b/src/SPIN/pair_spin.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPIN/pair_spin.h b/src/SPIN/pair_spin.h
index 03756236be..de2888f8e2 100644
--- a/src/SPIN/pair_spin.h
+++ b/src/SPIN/pair_spin.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPIN/pair_spin_dipole_cut.cpp b/src/SPIN/pair_spin_dipole_cut.cpp
index b4e1e17b88..8470bbcfcc 100644
--- a/src/SPIN/pair_spin_dipole_cut.cpp
+++ b/src/SPIN/pair_spin_dipole_cut.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/
-   Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org, Sandia National Laboratories
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPIN/pair_spin_dipole_cut.h b/src/SPIN/pair_spin_dipole_cut.h
index dd21d68374..891f40d522 100644
--- a/src/SPIN/pair_spin_dipole_cut.h
+++ b/src/SPIN/pair_spin_dipole_cut.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   www.cs.sandia.gov/~sjplimp/lammps.html
-   Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPIN/pair_spin_dipole_long.cpp b/src/SPIN/pair_spin_dipole_long.cpp
index e551f7c4fe..b125d2b49a 100644
--- a/src/SPIN/pair_spin_dipole_long.cpp
+++ b/src/SPIN/pair_spin_dipole_long.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/
-   Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org, Sandia National Laboratories
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPIN/pair_spin_dipole_long.h b/src/SPIN/pair_spin_dipole_long.h
index c3337327ff..6d2d9610f7 100644
--- a/src/SPIN/pair_spin_dipole_long.h
+++ b/src/SPIN/pair_spin_dipole_long.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   www.cs.sandia.gov/~sjplimp/lammps.html
-   Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPIN/pair_spin_dmi.cpp b/src/SPIN/pair_spin_dmi.cpp
index 2b1fd39a05..6dec238163 100644
--- a/src/SPIN/pair_spin_dmi.cpp
+++ b/src/SPIN/pair_spin_dmi.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPIN/pair_spin_dmi.h b/src/SPIN/pair_spin_dmi.h
index bddb1ea652..560b57ab72 100644
--- a/src/SPIN/pair_spin_dmi.h
+++ b/src/SPIN/pair_spin_dmi.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp
index 329ad5e100..b113b17d10 100644
--- a/src/SPIN/pair_spin_exchange.cpp
+++ b/src/SPIN/pair_spin_exchange.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPIN/pair_spin_exchange.h b/src/SPIN/pair_spin_exchange.h
index 1631cdd7f9..568b07b755 100644
--- a/src/SPIN/pair_spin_exchange.h
+++ b/src/SPIN/pair_spin_exchange.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPIN/pair_spin_exchange_biquadratic.cpp b/src/SPIN/pair_spin_exchange_biquadratic.cpp
index fb727e1939..51df3294d7 100644
--- a/src/SPIN/pair_spin_exchange_biquadratic.cpp
+++ b/src/SPIN/pair_spin_exchange_biquadratic.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPIN/pair_spin_exchange_biquadratic.h b/src/SPIN/pair_spin_exchange_biquadratic.h
index b14cc4c11b..0030362991 100644
--- a/src/SPIN/pair_spin_exchange_biquadratic.h
+++ b/src/SPIN/pair_spin_exchange_biquadratic.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPIN/pair_spin_magelec.cpp b/src/SPIN/pair_spin_magelec.cpp
index 5ea66e7d7d..3d22a652b3 100644
--- a/src/SPIN/pair_spin_magelec.cpp
+++ b/src/SPIN/pair_spin_magelec.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPIN/pair_spin_magelec.h b/src/SPIN/pair_spin_magelec.h
index 0041e9e4a5..d1d920b8ae 100644
--- a/src/SPIN/pair_spin_magelec.h
+++ b/src/SPIN/pair_spin_magelec.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPIN/pair_spin_neel.cpp b/src/SPIN/pair_spin_neel.cpp
index 78717777d4..a9ed7d6966 100644
--- a/src/SPIN/pair_spin_neel.cpp
+++ b/src/SPIN/pair_spin_neel.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SPIN/pair_spin_neel.h b/src/SPIN/pair_spin_neel.h
index 7be0f718a3..10a8e8b993 100644
--- a/src/SPIN/pair_spin_neel.h
+++ b/src/SPIN/pair_spin_neel.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SRD/fix_srd.cpp b/src/SRD/fix_srd.cpp
index 76c5237f2d..1505e974a9 100644
--- a/src/SRD/fix_srd.cpp
+++ b/src/SRD/fix_srd.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SRD/fix_srd.h b/src/SRD/fix_srd.h
index 9088999f3e..1a06b7cae4 100644
--- a/src/SRD/fix_srd.h
+++ b/src/SRD/fix_srd.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SRD/fix_wall_srd.cpp b/src/SRD/fix_wall_srd.cpp
index d284aaa0ad..ccce252e5d 100644
--- a/src/SRD/fix_wall_srd.cpp
+++ b/src/SRD/fix_wall_srd.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/SRD/fix_wall_srd.h b/src/SRD/fix_wall_srd.h
index e93f6920a1..3a96a73be4 100644
--- a/src/SRD/fix_wall_srd.h
+++ b/src/SRD/fix_wall_srd.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/STUBS/mpi.cpp b/src/STUBS/mpi.cpp
index e914063889..b68270bbe8 100644
--- a/src/STUBS/mpi.cpp
+++ b/src/STUBS/mpi.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/STUBS/mpi.h b/src/STUBS/mpi.h
index 1d0ab8413d..71da393642 100644
--- a/src/STUBS/mpi.h
+++ b/src/STUBS/mpi.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- -----------------------------------------------------------
-   LAMMPS 2003 (July 31) - Molecular Dynamics Simulator
-   Sandia National Laboratories, www.cs.sandia.gov/~sjplimp/lammps.html
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/TALLY/compute_force_tally.cpp b/src/TALLY/compute_force_tally.cpp
index 052bb267fa..8346edf928 100644
--- a/src/TALLY/compute_force_tally.cpp
+++ b/src/TALLY/compute_force_tally.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/TALLY/compute_force_tally.h b/src/TALLY/compute_force_tally.h
index 9cddb6ed15..d639d691bc 100644
--- a/src/TALLY/compute_force_tally.h
+++ b/src/TALLY/compute_force_tally.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/TALLY/compute_heat_flux_tally.cpp b/src/TALLY/compute_heat_flux_tally.cpp
index 5a2211216e..2af809af22 100644
--- a/src/TALLY/compute_heat_flux_tally.cpp
+++ b/src/TALLY/compute_heat_flux_tally.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/TALLY/compute_heat_flux_tally.h b/src/TALLY/compute_heat_flux_tally.h
index d7296e36d7..5afc79f446 100644
--- a/src/TALLY/compute_heat_flux_tally.h
+++ b/src/TALLY/compute_heat_flux_tally.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/TALLY/compute_heat_flux_virial_tally.cpp b/src/TALLY/compute_heat_flux_virial_tally.cpp
index 1eac3ac307..29d409c660 100644
--- a/src/TALLY/compute_heat_flux_virial_tally.cpp
+++ b/src/TALLY/compute_heat_flux_virial_tally.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/TALLY/compute_heat_flux_virial_tally.h b/src/TALLY/compute_heat_flux_virial_tally.h
index d4e9064791..0386d73e5c 100644
--- a/src/TALLY/compute_heat_flux_virial_tally.h
+++ b/src/TALLY/compute_heat_flux_virial_tally.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/TALLY/compute_pe_mol_tally.cpp b/src/TALLY/compute_pe_mol_tally.cpp
index 7267272c99..b4f2ccd832 100644
--- a/src/TALLY/compute_pe_mol_tally.cpp
+++ b/src/TALLY/compute_pe_mol_tally.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/TALLY/compute_pe_mol_tally.h b/src/TALLY/compute_pe_mol_tally.h
index 73e188088e..9a83066cd6 100644
--- a/src/TALLY/compute_pe_mol_tally.h
+++ b/src/TALLY/compute_pe_mol_tally.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/TALLY/compute_pe_tally.cpp b/src/TALLY/compute_pe_tally.cpp
index bc31890dcc..d6af993afe 100644
--- a/src/TALLY/compute_pe_tally.cpp
+++ b/src/TALLY/compute_pe_tally.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/TALLY/compute_pe_tally.h b/src/TALLY/compute_pe_tally.h
index ad7658e0f2..db4287cc5e 100644
--- a/src/TALLY/compute_pe_tally.h
+++ b/src/TALLY/compute_pe_tally.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/TALLY/compute_stress_tally.cpp b/src/TALLY/compute_stress_tally.cpp
index ea9a02b6ee..f04640a2d2 100644
--- a/src/TALLY/compute_stress_tally.cpp
+++ b/src/TALLY/compute_stress_tally.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/TALLY/compute_stress_tally.h b/src/TALLY/compute_stress_tally.h
index 4bf29dfd42..c836aa132f 100644
--- a/src/TALLY/compute_stress_tally.h
+++ b/src/TALLY/compute_stress_tally.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/UEF/compute_pressure_uef.cpp b/src/UEF/compute_pressure_uef.cpp
index da35b7635d..c26623dca9 100644
--- a/src/UEF/compute_pressure_uef.cpp
+++ b/src/UEF/compute_pressure_uef.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/UEF/compute_pressure_uef.h b/src/UEF/compute_pressure_uef.h
index 391fd60f9b..588a39f759 100644
--- a/src/UEF/compute_pressure_uef.h
+++ b/src/UEF/compute_pressure_uef.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/UEF/compute_temp_uef.cpp b/src/UEF/compute_temp_uef.cpp
index 8d02317267..c6e21b0ea0 100644
--- a/src/UEF/compute_temp_uef.cpp
+++ b/src/UEF/compute_temp_uef.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/UEF/compute_temp_uef.h b/src/UEF/compute_temp_uef.h
index 3bee5e9f3c..f17d575ddd 100644
--- a/src/UEF/compute_temp_uef.h
+++ b/src/UEF/compute_temp_uef.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/UEF/dump_cfg_uef.cpp b/src/UEF/dump_cfg_uef.cpp
index c87e1632ef..682b9284e1 100644
--- a/src/UEF/dump_cfg_uef.cpp
+++ b/src/UEF/dump_cfg_uef.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/UEF/dump_cfg_uef.h b/src/UEF/dump_cfg_uef.h
index 20fbab5d7e..c1b3be9514 100644
--- a/src/UEF/dump_cfg_uef.h
+++ b/src/UEF/dump_cfg_uef.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/UEF/fix_nh_uef.cpp b/src/UEF/fix_nh_uef.cpp
index e1342adc17..d6ab9cf054 100644
--- a/src/UEF/fix_nh_uef.cpp
+++ b/src/UEF/fix_nh_uef.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/
-   Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org, Sandia National Laboratories
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/UEF/fix_nh_uef.h b/src/UEF/fix_nh_uef.h
index 02e9fd05e8..b7bce8f502 100644
--- a/src/UEF/fix_nh_uef.h
+++ b/src/UEF/fix_nh_uef.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   www.cs.sandia.gov/~sjplimp/lammps.html
-   Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/UEF/fix_npt_uef.cpp b/src/UEF/fix_npt_uef.cpp
index cc7b14c015..54ea4ef98f 100644
--- a/src/UEF/fix_npt_uef.cpp
+++ b/src/UEF/fix_npt_uef.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/UEF/fix_npt_uef.h b/src/UEF/fix_npt_uef.h
index 665c96f06e..2008492685 100644
--- a/src/UEF/fix_npt_uef.h
+++ b/src/UEF/fix_npt_uef.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/UEF/fix_nvt_uef.cpp b/src/UEF/fix_nvt_uef.cpp
index fee8f711fa..b0cb92f838 100644
--- a/src/UEF/fix_nvt_uef.cpp
+++ b/src/UEF/fix_nvt_uef.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/UEF/fix_nvt_uef.h b/src/UEF/fix_nvt_uef.h
index 9dd26a8905..3f83cfd967 100644
--- a/src/UEF/fix_nvt_uef.h
+++ b/src/UEF/fix_nvt_uef.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/UEF/uef_utils.cpp b/src/UEF/uef_utils.cpp
index 68829c9e78..d8e65eab91 100644
--- a/src/UEF/uef_utils.cpp
+++ b/src/UEF/uef_utils.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/UEF/uef_utils.h b/src/UEF/uef_utils.h
index 073fbf6d0a..5f18431670 100644
--- a/src/UEF/uef_utils.h
+++ b/src/UEF/uef_utils.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/VORONOI/compute_voronoi_atom.cpp b/src/VORONOI/compute_voronoi_atom.cpp
index c95d8da491..d2f60a8586 100644
--- a/src/VORONOI/compute_voronoi_atom.cpp
+++ b/src/VORONOI/compute_voronoi_atom.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/VORONOI/compute_voronoi_atom.h b/src/VORONOI/compute_voronoi_atom.h
index 0a60b5b224..fbcf14c9bc 100644
--- a/src/VORONOI/compute_voronoi_atom.h
+++ b/src/VORONOI/compute_voronoi_atom.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/VTK/dump_vtk.cpp b/src/VTK/dump_vtk.cpp
index f346badfb5..ef9edbc898 100644
--- a/src/VTK/dump_vtk.cpp
+++ b/src/VTK/dump_vtk.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/VTK/dump_vtk.h b/src/VTK/dump_vtk.h
index 264becfff6..8db08ae82a 100644
--- a/src/VTK/dump_vtk.h
+++ b/src/VTK/dump_vtk.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/YAFF/angle_cross.cpp b/src/YAFF/angle_cross.cpp
index 7ba687ca34..46833b7f74 100644
--- a/src/YAFF/angle_cross.cpp
+++ b/src/YAFF/angle_cross.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/YAFF/angle_cross.h b/src/YAFF/angle_cross.h
index b371e525a9..fea7c0fbc4 100644
--- a/src/YAFF/angle_cross.h
+++ b/src/YAFF/angle_cross.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/YAFF/angle_mm3.cpp b/src/YAFF/angle_mm3.cpp
index 9bfce2a841..c75a0d8308 100644
--- a/src/YAFF/angle_mm3.cpp
+++ b/src/YAFF/angle_mm3.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/YAFF/angle_mm3.h b/src/YAFF/angle_mm3.h
index ef9d88d4c9..95009a9cf6 100644
--- a/src/YAFF/angle_mm3.h
+++ b/src/YAFF/angle_mm3.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/YAFF/bond_mm3.cpp b/src/YAFF/bond_mm3.cpp
index 7d6cb7cfff..a5ef6fb8bc 100644
--- a/src/YAFF/bond_mm3.cpp
+++ b/src/YAFF/bond_mm3.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/YAFF/bond_mm3.h b/src/YAFF/bond_mm3.h
index 48ab6d28cc..302c4052d0 100644
--- a/src/YAFF/bond_mm3.h
+++ b/src/YAFF/bond_mm3.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/YAFF/improper_distharm.cpp b/src/YAFF/improper_distharm.cpp
index 3a176c1f23..3e67b6a436 100644
--- a/src/YAFF/improper_distharm.cpp
+++ b/src/YAFF/improper_distharm.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/YAFF/improper_distharm.h b/src/YAFF/improper_distharm.h
index ebc4c701d5..911bbadb0d 100644
--- a/src/YAFF/improper_distharm.h
+++ b/src/YAFF/improper_distharm.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/YAFF/improper_sqdistharm.cpp b/src/YAFF/improper_sqdistharm.cpp
index f542ec5f6c..1b366c058f 100644
--- a/src/YAFF/improper_sqdistharm.cpp
+++ b/src/YAFF/improper_sqdistharm.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/YAFF/improper_sqdistharm.h b/src/YAFF/improper_sqdistharm.h
index e7a1e62661..4cd89a294e 100644
--- a/src/YAFF/improper_sqdistharm.h
+++ b/src/YAFF/improper_sqdistharm.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/YAFF/pair_lj_switch3_coulgauss_long.cpp b/src/YAFF/pair_lj_switch3_coulgauss_long.cpp
index 5a3102a96f..0aed883dd6 100644
--- a/src/YAFF/pair_lj_switch3_coulgauss_long.cpp
+++ b/src/YAFF/pair_lj_switch3_coulgauss_long.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/YAFF/pair_lj_switch3_coulgauss_long.h b/src/YAFF/pair_lj_switch3_coulgauss_long.h
index cb831ed021..01e8cde6be 100644
--- a/src/YAFF/pair_lj_switch3_coulgauss_long.h
+++ b/src/YAFF/pair_lj_switch3_coulgauss_long.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/YAFF/pair_mm3_switch3_coulgauss_long.cpp b/src/YAFF/pair_mm3_switch3_coulgauss_long.cpp
index 85908d4d81..e68d53cb21 100644
--- a/src/YAFF/pair_mm3_switch3_coulgauss_long.cpp
+++ b/src/YAFF/pair_mm3_switch3_coulgauss_long.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/YAFF/pair_mm3_switch3_coulgauss_long.h b/src/YAFF/pair_mm3_switch3_coulgauss_long.h
index 3c6d1f019c..2b04728bdb 100644
--- a/src/YAFF/pair_mm3_switch3_coulgauss_long.h
+++ b/src/YAFF/pair_mm3_switch3_coulgauss_long.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/accelerator_kokkos.h b/src/accelerator_kokkos.h
index a6cfdd12df..c064d73728 100644
--- a/src/accelerator_kokkos.h
+++ b/src/accelerator_kokkos.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/accelerator_omp.h b/src/accelerator_omp.h
index 0a85816684..a0b294b57c 100644
--- a/src/accelerator_omp.h
+++ b/src/accelerator_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/angle.cpp b/src/angle.cpp
index 3cef3fe09f..5959268400 100644
--- a/src/angle.cpp
+++ b/src/angle.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/angle.h b/src/angle.h
index 79320a575f..5822b18bcf 100644
--- a/src/angle.h
+++ b/src/angle.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/angle_deprecated.cpp b/src/angle_deprecated.cpp
index 60cdab3398..eaf50387c3 100644
--- a/src/angle_deprecated.cpp
+++ b/src/angle_deprecated.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/angle_deprecated.h b/src/angle_deprecated.h
index 51c5cdc0ab..01c9fc2c7e 100644
--- a/src/angle_deprecated.h
+++ b/src/angle_deprecated.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/angle_hybrid.cpp b/src/angle_hybrid.cpp
index b3ca095795..db768fb243 100644
--- a/src/angle_hybrid.cpp
+++ b/src/angle_hybrid.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/angle_hybrid.h b/src/angle_hybrid.h
index c66952208b..474ce89673 100644
--- a/src/angle_hybrid.h
+++ b/src/angle_hybrid.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/angle_zero.cpp b/src/angle_zero.cpp
index 53f5176d30..aad7f36d05 100644
--- a/src/angle_zero.cpp
+++ b/src/angle_zero.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/angle_zero.h b/src/angle_zero.h
index 2306fd4085..85638a6f9a 100644
--- a/src/angle_zero.h
+++ b/src/angle_zero.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/arg_info.cpp b/src/arg_info.cpp
index 86becc1da5..2a20bea945 100644
--- a/src/arg_info.cpp
+++ b/src/arg_info.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/arg_info.h b/src/arg_info.h
index e9d976db8d..5045c70fcf 100644
--- a/src/arg_info.h
+++ b/src/arg_info.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/atom.cpp b/src/atom.cpp
index b75080427a..c54b7cec4c 100644
--- a/src/atom.cpp
+++ b/src/atom.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/atom.h b/src/atom.h
index 6512f7eddc..ceaffafec7 100644
--- a/src/atom.h
+++ b/src/atom.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/atom_map.cpp b/src/atom_map.cpp
index 2eb4a08ea6..0cfed5a595 100644
--- a/src/atom_map.cpp
+++ b/src/atom_map.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/atom_map.h b/src/atom_map.h
index 1a1bf3fe84..987e6f96c9 100644
--- a/src/atom_map.h
+++ b/src/atom_map.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/atom_masks.h b/src/atom_masks.h
index 00ad0e6e0f..f94ecd6cbd 100644
--- a/src/atom_masks.h
+++ b/src/atom_masks.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/atom_vec.cpp b/src/atom_vec.cpp
index dbacf2237a..a8abe584c6 100644
--- a/src/atom_vec.cpp
+++ b/src/atom_vec.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/atom_vec.h b/src/atom_vec.h
index b8f6202e78..531f0f3481 100644
--- a/src/atom_vec.h
+++ b/src/atom_vec.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/atom_vec_atomic.cpp b/src/atom_vec_atomic.cpp
index 44fb7d2fee..30c67a56f3 100644
--- a/src/atom_vec_atomic.cpp
+++ b/src/atom_vec_atomic.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/atom_vec_atomic.h b/src/atom_vec_atomic.h
index cba25e11ec..5afd63bd7c 100644
--- a/src/atom_vec_atomic.h
+++ b/src/atom_vec_atomic.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/atom_vec_body.cpp b/src/atom_vec_body.cpp
index f2eef1d207..7126ccab85 100644
--- a/src/atom_vec_body.cpp
+++ b/src/atom_vec_body.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/atom_vec_body.h b/src/atom_vec_body.h
index f9a4df9a31..e02fd3bbb0 100644
--- a/src/atom_vec_body.h
+++ b/src/atom_vec_body.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/atom_vec_charge.cpp b/src/atom_vec_charge.cpp
index 73164b6273..e3a558cd12 100644
--- a/src/atom_vec_charge.cpp
+++ b/src/atom_vec_charge.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/atom_vec_charge.h b/src/atom_vec_charge.h
index 40bfb5622c..5f3bc333e7 100644
--- a/src/atom_vec_charge.h
+++ b/src/atom_vec_charge.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/atom_vec_ellipsoid.cpp b/src/atom_vec_ellipsoid.cpp
index cae0d1bc11..c87179183c 100644
--- a/src/atom_vec_ellipsoid.cpp
+++ b/src/atom_vec_ellipsoid.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/atom_vec_ellipsoid.h b/src/atom_vec_ellipsoid.h
index 0fb3ac2f71..6e06d773fc 100644
--- a/src/atom_vec_ellipsoid.h
+++ b/src/atom_vec_ellipsoid.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/atom_vec_hybrid.cpp b/src/atom_vec_hybrid.cpp
index c4f6711db0..5e70890414 100644
--- a/src/atom_vec_hybrid.cpp
+++ b/src/atom_vec_hybrid.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/atom_vec_hybrid.h b/src/atom_vec_hybrid.h
index 913b3c8fea..8a81282f5b 100644
--- a/src/atom_vec_hybrid.h
+++ b/src/atom_vec_hybrid.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/atom_vec_line.cpp b/src/atom_vec_line.cpp
index 2f05684c69..92cb994f96 100644
--- a/src/atom_vec_line.cpp
+++ b/src/atom_vec_line.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/atom_vec_line.h b/src/atom_vec_line.h
index 2d4969b1bf..740c541916 100644
--- a/src/atom_vec_line.h
+++ b/src/atom_vec_line.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/atom_vec_sphere.cpp b/src/atom_vec_sphere.cpp
index 2a3c58e77e..c18e68855c 100644
--- a/src/atom_vec_sphere.cpp
+++ b/src/atom_vec_sphere.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/atom_vec_sphere.h b/src/atom_vec_sphere.h
index 619c1f6851..2e42e95fc1 100644
--- a/src/atom_vec_sphere.h
+++ b/src/atom_vec_sphere.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/atom_vec_tri.cpp b/src/atom_vec_tri.cpp
index 4dbd0dd677..6c66907518 100644
--- a/src/atom_vec_tri.cpp
+++ b/src/atom_vec_tri.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/atom_vec_tri.h b/src/atom_vec_tri.h
index d9e56f438f..424bd8ea0a 100644
--- a/src/atom_vec_tri.h
+++ b/src/atom_vec_tri.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/balance.cpp b/src/balance.cpp
index 0e75419433..1060dc63f5 100644
--- a/src/balance.cpp
+++ b/src/balance.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/balance.h b/src/balance.h
index 252960743b..70e830fb46 100644
--- a/src/balance.h
+++ b/src/balance.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/body.cpp b/src/body.cpp
index f59acdfc66..8ef1da0111 100644
--- a/src/body.cpp
+++ b/src/body.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/body.h b/src/body.h
index 9911c425ff..3a9cb283c6 100644
--- a/src/body.h
+++ b/src/body.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/bond.cpp b/src/bond.cpp
index 280f383da0..da5d6cc6a4 100644
--- a/src/bond.cpp
+++ b/src/bond.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/bond.h b/src/bond.h
index f0207f1113..8de46c2461 100644
--- a/src/bond.h
+++ b/src/bond.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/bond_deprecated.cpp b/src/bond_deprecated.cpp
index 6d4c17b5d0..adf645622c 100644
--- a/src/bond_deprecated.cpp
+++ b/src/bond_deprecated.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/bond_deprecated.h b/src/bond_deprecated.h
index 2d348b1190..c72acf2fcb 100644
--- a/src/bond_deprecated.h
+++ b/src/bond_deprecated.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/bond_hybrid.cpp b/src/bond_hybrid.cpp
index 5410e9a98b..a92d239279 100644
--- a/src/bond_hybrid.cpp
+++ b/src/bond_hybrid.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/bond_hybrid.h b/src/bond_hybrid.h
index 6288772836..5daa4493a0 100644
--- a/src/bond_hybrid.h
+++ b/src/bond_hybrid.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/bond_zero.cpp b/src/bond_zero.cpp
index 3307831331..66cedd4a29 100644
--- a/src/bond_zero.cpp
+++ b/src/bond_zero.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/bond_zero.h b/src/bond_zero.h
index 67fc4b63cb..d1cb2c4125 100644
--- a/src/bond_zero.h
+++ b/src/bond_zero.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/change_box.cpp b/src/change_box.cpp
index 08af5f11c9..0988ce9d74 100644
--- a/src/change_box.cpp
+++ b/src/change_box.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/change_box.h b/src/change_box.h
index 85b4b302fa..7deb12c40f 100644
--- a/src/change_box.h
+++ b/src/change_box.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/citeme.cpp b/src/citeme.cpp
index e1032f7143..894fce84fd 100644
--- a/src/citeme.cpp
+++ b/src/citeme.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/citeme.h b/src/citeme.h
index 7a8b456eb8..f5b22d614f 100644
--- a/src/citeme.h
+++ b/src/citeme.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/comm.cpp b/src/comm.cpp
index 9f46031185..66727fbc5a 100644
--- a/src/comm.cpp
+++ b/src/comm.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/comm.h b/src/comm.h
index 43fabb1b67..aa353241c1 100644
--- a/src/comm.h
+++ b/src/comm.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/comm_brick.cpp b/src/comm_brick.cpp
index b4a0cddda8..a93d1604f6 100644
--- a/src/comm_brick.cpp
+++ b/src/comm_brick.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/comm_brick.h b/src/comm_brick.h
index cbd08126b4..38483af9de 100644
--- a/src/comm_brick.h
+++ b/src/comm_brick.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/comm_tiled.cpp b/src/comm_tiled.cpp
index 8088ada44b..1797db75f1 100644
--- a/src/comm_tiled.cpp
+++ b/src/comm_tiled.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/comm_tiled.h b/src/comm_tiled.h
index 0339991331..526c6166a8 100644
--- a/src/comm_tiled.h
+++ b/src/comm_tiled.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/command.h b/src/command.h
index fb0d9dc415..1b5cea5ccb 100644
--- a/src/command.h
+++ b/src/command.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute.cpp b/src/compute.cpp
index 7200f66dc8..a0a9f08794 100644
--- a/src/compute.cpp
+++ b/src/compute.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute.h b/src/compute.h
index 90b88c7d1d..3ffe60d18c 100644
--- a/src/compute.h
+++ b/src/compute.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_aggregate_atom.cpp b/src/compute_aggregate_atom.cpp
index 6811ae2d87..9298a17530 100644
--- a/src/compute_aggregate_atom.cpp
+++ b/src/compute_aggregate_atom.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_aggregate_atom.h b/src/compute_aggregate_atom.h
index 253c1aa24b..7a0aab03b5 100644
--- a/src/compute_aggregate_atom.h
+++ b/src/compute_aggregate_atom.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_angle.cpp b/src/compute_angle.cpp
index bf1241754d..71c13ebc7f 100644
--- a/src/compute_angle.cpp
+++ b/src/compute_angle.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_angle.h b/src/compute_angle.h
index fc5b8e21ce..aa4e41f4ba 100644
--- a/src/compute_angle.h
+++ b/src/compute_angle.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_angle_local.cpp b/src/compute_angle_local.cpp
index 2bceb91dd5..3600562664 100644
--- a/src/compute_angle_local.cpp
+++ b/src/compute_angle_local.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_angle_local.h b/src/compute_angle_local.h
index c9d71c3ce6..2f4a47c539 100644
--- a/src/compute_angle_local.h
+++ b/src/compute_angle_local.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_angmom_chunk.cpp b/src/compute_angmom_chunk.cpp
index 226e0cd646..a62c41b07a 100644
--- a/src/compute_angmom_chunk.cpp
+++ b/src/compute_angmom_chunk.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_angmom_chunk.h b/src/compute_angmom_chunk.h
index ca8867dd45..f86c69fc67 100644
--- a/src/compute_angmom_chunk.h
+++ b/src/compute_angmom_chunk.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_bond.cpp b/src/compute_bond.cpp
index c0d65c55d5..8070c13231 100644
--- a/src/compute_bond.cpp
+++ b/src/compute_bond.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_bond.h b/src/compute_bond.h
index 51a6c1bc5f..039fd1c353 100644
--- a/src/compute_bond.h
+++ b/src/compute_bond.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_bond_local.cpp b/src/compute_bond_local.cpp
index 11a8ed7148..d9e774dd57 100644
--- a/src/compute_bond_local.cpp
+++ b/src/compute_bond_local.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_bond_local.h b/src/compute_bond_local.h
index 0e52ba50ab..caec026ed4 100644
--- a/src/compute_bond_local.h
+++ b/src/compute_bond_local.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_centro_atom.cpp b/src/compute_centro_atom.cpp
index b3cedae89e..e9edc97d71 100644
--- a/src/compute_centro_atom.cpp
+++ b/src/compute_centro_atom.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_centro_atom.h b/src/compute_centro_atom.h
index 30e28b376a..92335b5eb0 100644
--- a/src/compute_centro_atom.h
+++ b/src/compute_centro_atom.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_centroid_stress_atom.cpp b/src/compute_centroid_stress_atom.cpp
index ee362927cf..0f3fb99bf9 100644
--- a/src/compute_centroid_stress_atom.cpp
+++ b/src/compute_centroid_stress_atom.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_centroid_stress_atom.h b/src/compute_centroid_stress_atom.h
index 16de7f3713..12128dc71e 100644
--- a/src/compute_centroid_stress_atom.h
+++ b/src/compute_centroid_stress_atom.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_chunk_atom.cpp b/src/compute_chunk_atom.cpp
index 4bc92ea476..4e2e6b4c07 100644
--- a/src/compute_chunk_atom.cpp
+++ b/src/compute_chunk_atom.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_chunk_atom.h b/src/compute_chunk_atom.h
index a52d1c5445..be7700620c 100644
--- a/src/compute_chunk_atom.h
+++ b/src/compute_chunk_atom.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_chunk_spread_atom.cpp b/src/compute_chunk_spread_atom.cpp
index 3781e83aa7..c613afc0e3 100644
--- a/src/compute_chunk_spread_atom.cpp
+++ b/src/compute_chunk_spread_atom.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_chunk_spread_atom.h b/src/compute_chunk_spread_atom.h
index 926c5650b5..9fd60cd7e7 100644
--- a/src/compute_chunk_spread_atom.h
+++ b/src/compute_chunk_spread_atom.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_cluster_atom.cpp b/src/compute_cluster_atom.cpp
index c2cb2816d3..59139f4c68 100644
--- a/src/compute_cluster_atom.cpp
+++ b/src/compute_cluster_atom.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_cluster_atom.h b/src/compute_cluster_atom.h
index 9e6e757b01..6f45d558f4 100644
--- a/src/compute_cluster_atom.h
+++ b/src/compute_cluster_atom.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_cna_atom.cpp b/src/compute_cna_atom.cpp
index 4b9c28362c..ccb4183707 100644
--- a/src/compute_cna_atom.cpp
+++ b/src/compute_cna_atom.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_cna_atom.h b/src/compute_cna_atom.h
index d9c1e50afa..095571ab89 100644
--- a/src/compute_cna_atom.h
+++ b/src/compute_cna_atom.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_com.cpp b/src/compute_com.cpp
index 539fd5dcd9..88bb73912a 100644
--- a/src/compute_com.cpp
+++ b/src/compute_com.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_com.h b/src/compute_com.h
index 0966247f1e..c958d1fa68 100644
--- a/src/compute_com.h
+++ b/src/compute_com.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_com_chunk.cpp b/src/compute_com_chunk.cpp
index 8124a7dccd..ecbde4831c 100644
--- a/src/compute_com_chunk.cpp
+++ b/src/compute_com_chunk.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_com_chunk.h b/src/compute_com_chunk.h
index 8e870392db..bd7c8f6fe0 100644
--- a/src/compute_com_chunk.h
+++ b/src/compute_com_chunk.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_coord_atom.cpp b/src/compute_coord_atom.cpp
index 7bf749b1be..0d56ea6573 100644
--- a/src/compute_coord_atom.cpp
+++ b/src/compute_coord_atom.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_coord_atom.h b/src/compute_coord_atom.h
index 63ffd56c82..6aed13dd59 100644
--- a/src/compute_coord_atom.h
+++ b/src/compute_coord_atom.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_deprecated.cpp b/src/compute_deprecated.cpp
index fca119a456..8a32130b43 100644
--- a/src/compute_deprecated.cpp
+++ b/src/compute_deprecated.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_deprecated.h b/src/compute_deprecated.h
index 3267e78880..0e19cca3f0 100644
--- a/src/compute_deprecated.h
+++ b/src/compute_deprecated.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_dihedral.cpp b/src/compute_dihedral.cpp
index 2fda5b1f1c..39d5179d30 100644
--- a/src/compute_dihedral.cpp
+++ b/src/compute_dihedral.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_dihedral.h b/src/compute_dihedral.h
index 3120734c0f..376bce2a7e 100644
--- a/src/compute_dihedral.h
+++ b/src/compute_dihedral.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_dihedral_local.cpp b/src/compute_dihedral_local.cpp
index 062741bad1..a6bcbccf00 100644
--- a/src/compute_dihedral_local.cpp
+++ b/src/compute_dihedral_local.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_dihedral_local.h b/src/compute_dihedral_local.h
index 48b24b4465..a9eb6af9d7 100644
--- a/src/compute_dihedral_local.h
+++ b/src/compute_dihedral_local.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_dipole.cpp b/src/compute_dipole.cpp
index 7486baefd6..b8d03dfe75 100644
--- a/src/compute_dipole.cpp
+++ b/src/compute_dipole.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_dipole.h b/src/compute_dipole.h
index 61e07f2514..c6ab891d6f 100644
--- a/src/compute_dipole.h
+++ b/src/compute_dipole.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_dipole_chunk.cpp b/src/compute_dipole_chunk.cpp
index f1afcc01fd..b19d8150bb 100644
--- a/src/compute_dipole_chunk.cpp
+++ b/src/compute_dipole_chunk.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_dipole_chunk.h b/src/compute_dipole_chunk.h
index c0ae6409de..df2a75712e 100644
--- a/src/compute_dipole_chunk.h
+++ b/src/compute_dipole_chunk.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_displace_atom.cpp b/src/compute_displace_atom.cpp
index ba9b5c997f..2b30d174d6 100644
--- a/src/compute_displace_atom.cpp
+++ b/src/compute_displace_atom.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_displace_atom.h b/src/compute_displace_atom.h
index 6ba0fb3d9f..3a8512132c 100644
--- a/src/compute_displace_atom.h
+++ b/src/compute_displace_atom.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_erotate_sphere.cpp b/src/compute_erotate_sphere.cpp
index 3e863eaf65..b020fc4e0e 100644
--- a/src/compute_erotate_sphere.cpp
+++ b/src/compute_erotate_sphere.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_erotate_sphere.h b/src/compute_erotate_sphere.h
index b27b726578..06262b89ef 100644
--- a/src/compute_erotate_sphere.h
+++ b/src/compute_erotate_sphere.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_erotate_sphere_atom.cpp b/src/compute_erotate_sphere_atom.cpp
index af4f902f83..fc9016c06a 100644
--- a/src/compute_erotate_sphere_atom.cpp
+++ b/src/compute_erotate_sphere_atom.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_erotate_sphere_atom.h b/src/compute_erotate_sphere_atom.h
index eab3410bf2..e4e7f2c451 100644
--- a/src/compute_erotate_sphere_atom.h
+++ b/src/compute_erotate_sphere_atom.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_fragment_atom.cpp b/src/compute_fragment_atom.cpp
index 8317d8251d..177b62b5ac 100644
--- a/src/compute_fragment_atom.cpp
+++ b/src/compute_fragment_atom.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_fragment_atom.h b/src/compute_fragment_atom.h
index 2e948a9371..2312fd8c69 100644
--- a/src/compute_fragment_atom.h
+++ b/src/compute_fragment_atom.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_global_atom.cpp b/src/compute_global_atom.cpp
index b72f5a28f6..e6ac54e9a2 100644
--- a/src/compute_global_atom.cpp
+++ b/src/compute_global_atom.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_global_atom.h b/src/compute_global_atom.h
index 67b499dc3c..ce39f0fcae 100644
--- a/src/compute_global_atom.h
+++ b/src/compute_global_atom.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_group_group.cpp b/src/compute_group_group.cpp
index 2fcd3b9c22..31bbc81597 100644
--- a/src/compute_group_group.cpp
+++ b/src/compute_group_group.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_group_group.h b/src/compute_group_group.h
index b813ca1e2c..3e66484368 100644
--- a/src/compute_group_group.h
+++ b/src/compute_group_group.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_gyration.cpp b/src/compute_gyration.cpp
index 623f7b9c92..74220fb9f6 100644
--- a/src/compute_gyration.cpp
+++ b/src/compute_gyration.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_gyration.h b/src/compute_gyration.h
index 4d014eb31a..3c061f1b85 100644
--- a/src/compute_gyration.h
+++ b/src/compute_gyration.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_gyration_chunk.cpp b/src/compute_gyration_chunk.cpp
index f79325274f..02bf3508b2 100644
--- a/src/compute_gyration_chunk.cpp
+++ b/src/compute_gyration_chunk.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_gyration_chunk.h b/src/compute_gyration_chunk.h
index 0a560a3e39..c455f5a100 100644
--- a/src/compute_gyration_chunk.h
+++ b/src/compute_gyration_chunk.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_heat_flux.cpp b/src/compute_heat_flux.cpp
index d363d0ae5d..b1d26b6b95 100644
--- a/src/compute_heat_flux.cpp
+++ b/src/compute_heat_flux.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_heat_flux.h b/src/compute_heat_flux.h
index 83a2c800c3..4fbc8f0827 100644
--- a/src/compute_heat_flux.h
+++ b/src/compute_heat_flux.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_improper.cpp b/src/compute_improper.cpp
index d2b426c5b3..36a38a48f8 100644
--- a/src/compute_improper.cpp
+++ b/src/compute_improper.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_improper.h b/src/compute_improper.h
index 3deb23db77..6e4237720a 100644
--- a/src/compute_improper.h
+++ b/src/compute_improper.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_improper_local.cpp b/src/compute_improper_local.cpp
index 7a80ce982a..48070a4f7c 100644
--- a/src/compute_improper_local.cpp
+++ b/src/compute_improper_local.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_improper_local.h b/src/compute_improper_local.h
index 899aaf17f5..26b6072421 100644
--- a/src/compute_improper_local.h
+++ b/src/compute_improper_local.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_inertia_chunk.cpp b/src/compute_inertia_chunk.cpp
index ceca61c1b7..93163a115c 100644
--- a/src/compute_inertia_chunk.cpp
+++ b/src/compute_inertia_chunk.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_inertia_chunk.h b/src/compute_inertia_chunk.h
index 7ada8e634e..6ec318833a 100644
--- a/src/compute_inertia_chunk.h
+++ b/src/compute_inertia_chunk.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_ke.cpp b/src/compute_ke.cpp
index c515522195..e6525d6b4e 100644
--- a/src/compute_ke.cpp
+++ b/src/compute_ke.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_ke.h b/src/compute_ke.h
index d428aa71da..7fa530b333 100644
--- a/src/compute_ke.h
+++ b/src/compute_ke.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_ke_atom.cpp b/src/compute_ke_atom.cpp
index 3f0a0f85ab..2db93f81fe 100644
--- a/src/compute_ke_atom.cpp
+++ b/src/compute_ke_atom.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_ke_atom.h b/src/compute_ke_atom.h
index e967ef9bc3..1653a2e8c6 100644
--- a/src/compute_ke_atom.h
+++ b/src/compute_ke_atom.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_msd.cpp b/src/compute_msd.cpp
index 9fbaa603ec..6a5afc4192 100644
--- a/src/compute_msd.cpp
+++ b/src/compute_msd.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_msd.h b/src/compute_msd.h
index c7ab7fa083..43bf0b7b72 100644
--- a/src/compute_msd.h
+++ b/src/compute_msd.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_msd_chunk.cpp b/src/compute_msd_chunk.cpp
index 8624520cf7..4bcf5794d1 100644
--- a/src/compute_msd_chunk.cpp
+++ b/src/compute_msd_chunk.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_msd_chunk.h b/src/compute_msd_chunk.h
index 86fabd5efd..d3296c58d0 100644
--- a/src/compute_msd_chunk.h
+++ b/src/compute_msd_chunk.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_omega_chunk.cpp b/src/compute_omega_chunk.cpp
index bf00dda6a8..96f3e56b02 100644
--- a/src/compute_omega_chunk.cpp
+++ b/src/compute_omega_chunk.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_omega_chunk.h b/src/compute_omega_chunk.h
index 0184637595..cbd158c525 100644
--- a/src/compute_omega_chunk.h
+++ b/src/compute_omega_chunk.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_orientorder_atom.cpp b/src/compute_orientorder_atom.cpp
index e224c0d509..7821d0683e 100644
--- a/src/compute_orientorder_atom.cpp
+++ b/src/compute_orientorder_atom.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_orientorder_atom.h b/src/compute_orientorder_atom.h
index adf27a2faa..5fd3e7e6dd 100644
--- a/src/compute_orientorder_atom.h
+++ b/src/compute_orientorder_atom.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_pair.cpp b/src/compute_pair.cpp
index 7e1b6fc062..7088787e6d 100644
--- a/src/compute_pair.cpp
+++ b/src/compute_pair.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_pair.h b/src/compute_pair.h
index 2a2f42f299..3c146749af 100644
--- a/src/compute_pair.h
+++ b/src/compute_pair.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_pair_local.cpp b/src/compute_pair_local.cpp
index 708b31c370..841e04a517 100644
--- a/src/compute_pair_local.cpp
+++ b/src/compute_pair_local.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_pair_local.h b/src/compute_pair_local.h
index 84adfaaf50..ce1459b8eb 100644
--- a/src/compute_pair_local.h
+++ b/src/compute_pair_local.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_pe.cpp b/src/compute_pe.cpp
index 2385f1e94e..f4207408f9 100644
--- a/src/compute_pe.cpp
+++ b/src/compute_pe.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_pe.h b/src/compute_pe.h
index 0ad8097226..4df58c6475 100644
--- a/src/compute_pe.h
+++ b/src/compute_pe.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_pe_atom.cpp b/src/compute_pe_atom.cpp
index a627e133e5..5222f9101d 100644
--- a/src/compute_pe_atom.cpp
+++ b/src/compute_pe_atom.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_pe_atom.h b/src/compute_pe_atom.h
index 03e04dfd1a..f1f3f9f2fa 100644
--- a/src/compute_pe_atom.h
+++ b/src/compute_pe_atom.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_pressure.cpp b/src/compute_pressure.cpp
index ad14b552a4..925649b97b 100644
--- a/src/compute_pressure.cpp
+++ b/src/compute_pressure.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_pressure.h b/src/compute_pressure.h
index 8338922471..88d50471fa 100644
--- a/src/compute_pressure.h
+++ b/src/compute_pressure.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_property_atom.cpp b/src/compute_property_atom.cpp
index 606da288de..53d70c900b 100644
--- a/src/compute_property_atom.cpp
+++ b/src/compute_property_atom.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_property_atom.h b/src/compute_property_atom.h
index 0e551e2818..034b2901c2 100644
--- a/src/compute_property_atom.h
+++ b/src/compute_property_atom.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_property_chunk.cpp b/src/compute_property_chunk.cpp
index 3154e01516..21a04727d0 100644
--- a/src/compute_property_chunk.cpp
+++ b/src/compute_property_chunk.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_property_chunk.h b/src/compute_property_chunk.h
index 0d299a6026..7339d6479a 100644
--- a/src/compute_property_chunk.h
+++ b/src/compute_property_chunk.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_property_local.cpp b/src/compute_property_local.cpp
index b00535d5ed..c4f0c547a3 100644
--- a/src/compute_property_local.cpp
+++ b/src/compute_property_local.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_property_local.h b/src/compute_property_local.h
index 4b669ca72d..b1a9902f58 100644
--- a/src/compute_property_local.h
+++ b/src/compute_property_local.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_rdf.cpp b/src/compute_rdf.cpp
index a5068b5acd..17fe450fe5 100644
--- a/src/compute_rdf.cpp
+++ b/src/compute_rdf.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_rdf.h b/src/compute_rdf.h
index a8cdb6b89c..d2914ca6c6 100644
--- a/src/compute_rdf.h
+++ b/src/compute_rdf.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_reduce.cpp b/src/compute_reduce.cpp
index c8426673ab..97854bf048 100644
--- a/src/compute_reduce.cpp
+++ b/src/compute_reduce.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_reduce.h b/src/compute_reduce.h
index dc4ee1ef2c..08587fec3a 100644
--- a/src/compute_reduce.h
+++ b/src/compute_reduce.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_reduce_chunk.cpp b/src/compute_reduce_chunk.cpp
index 5236917688..c6b61418e6 100644
--- a/src/compute_reduce_chunk.cpp
+++ b/src/compute_reduce_chunk.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_reduce_chunk.h b/src/compute_reduce_chunk.h
index 4c83093c6b..ab269a5b8b 100644
--- a/src/compute_reduce_chunk.h
+++ b/src/compute_reduce_chunk.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_reduce_region.cpp b/src/compute_reduce_region.cpp
index f8a92c7bf3..a319a06b5a 100644
--- a/src/compute_reduce_region.cpp
+++ b/src/compute_reduce_region.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_reduce_region.h b/src/compute_reduce_region.h
index 05ebc693fe..92a0312ad1 100644
--- a/src/compute_reduce_region.h
+++ b/src/compute_reduce_region.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_slice.cpp b/src/compute_slice.cpp
index f37bff1e17..103218e9ef 100644
--- a/src/compute_slice.cpp
+++ b/src/compute_slice.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_slice.h b/src/compute_slice.h
index fd82df2d4e..e9a4946e8d 100644
--- a/src/compute_slice.h
+++ b/src/compute_slice.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_stress_atom.cpp b/src/compute_stress_atom.cpp
index f9c24847a1..1867e2c0aa 100644
--- a/src/compute_stress_atom.cpp
+++ b/src/compute_stress_atom.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_stress_atom.h b/src/compute_stress_atom.h
index a160785c3e..19f31c3016 100644
--- a/src/compute_stress_atom.h
+++ b/src/compute_stress_atom.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_temp.cpp b/src/compute_temp.cpp
index b225cee2a1..2aa8782002 100644
--- a/src/compute_temp.cpp
+++ b/src/compute_temp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_temp.h b/src/compute_temp.h
index 98a5ee8325..367983cf58 100644
--- a/src/compute_temp.h
+++ b/src/compute_temp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_temp_chunk.cpp b/src/compute_temp_chunk.cpp
index bd17e3995d..c062056c8a 100644
--- a/src/compute_temp_chunk.cpp
+++ b/src/compute_temp_chunk.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_temp_chunk.h b/src/compute_temp_chunk.h
index 354966039a..fc9b6d78fd 100644
--- a/src/compute_temp_chunk.h
+++ b/src/compute_temp_chunk.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_temp_com.cpp b/src/compute_temp_com.cpp
index 4ed4a669a5..a6d38a8167 100644
--- a/src/compute_temp_com.cpp
+++ b/src/compute_temp_com.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_temp_com.h b/src/compute_temp_com.h
index e02a1adce5..5ccefda99c 100644
--- a/src/compute_temp_com.h
+++ b/src/compute_temp_com.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_temp_deform.cpp b/src/compute_temp_deform.cpp
index a9617596dd..7c7404732d 100644
--- a/src/compute_temp_deform.cpp
+++ b/src/compute_temp_deform.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_temp_deform.h b/src/compute_temp_deform.h
index ec9b5a4a85..f024b0dbae 100644
--- a/src/compute_temp_deform.h
+++ b/src/compute_temp_deform.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_temp_partial.cpp b/src/compute_temp_partial.cpp
index 72297c8379..3773a39f40 100644
--- a/src/compute_temp_partial.cpp
+++ b/src/compute_temp_partial.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_temp_partial.h b/src/compute_temp_partial.h
index 7bd82b7027..191292f24e 100644
--- a/src/compute_temp_partial.h
+++ b/src/compute_temp_partial.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_temp_profile.cpp b/src/compute_temp_profile.cpp
index 4b8e77029b..f159f2f79a 100644
--- a/src/compute_temp_profile.cpp
+++ b/src/compute_temp_profile.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_temp_profile.h b/src/compute_temp_profile.h
index 13c7f030fd..1ce28ed290 100644
--- a/src/compute_temp_profile.h
+++ b/src/compute_temp_profile.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_temp_ramp.cpp b/src/compute_temp_ramp.cpp
index 9630b70cf9..5382c03389 100644
--- a/src/compute_temp_ramp.cpp
+++ b/src/compute_temp_ramp.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_temp_ramp.h b/src/compute_temp_ramp.h
index 8cc0e3fd44..b8e8d89463 100644
--- a/src/compute_temp_ramp.h
+++ b/src/compute_temp_ramp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_temp_region.cpp b/src/compute_temp_region.cpp
index d65ac67147..47a060c088 100644
--- a/src/compute_temp_region.cpp
+++ b/src/compute_temp_region.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_temp_region.h b/src/compute_temp_region.h
index 784af5ddf2..be0642b6c6 100644
--- a/src/compute_temp_region.h
+++ b/src/compute_temp_region.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_temp_sphere.cpp b/src/compute_temp_sphere.cpp
index 7e5e97a42f..0cfc9a93ba 100644
--- a/src/compute_temp_sphere.cpp
+++ b/src/compute_temp_sphere.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_temp_sphere.h b/src/compute_temp_sphere.h
index 483a7e20f1..cfcb27e739 100644
--- a/src/compute_temp_sphere.h
+++ b/src/compute_temp_sphere.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_torque_chunk.cpp b/src/compute_torque_chunk.cpp
index 79c0ce5aed..e6af929185 100644
--- a/src/compute_torque_chunk.cpp
+++ b/src/compute_torque_chunk.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_torque_chunk.h b/src/compute_torque_chunk.h
index a0b5f72db4..c810f7dc03 100644
--- a/src/compute_torque_chunk.h
+++ b/src/compute_torque_chunk.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_vacf.cpp b/src/compute_vacf.cpp
index ce3ba557aa..ae49acfb7b 100644
--- a/src/compute_vacf.cpp
+++ b/src/compute_vacf.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government ret
diff --git a/src/compute_vacf.h b/src/compute_vacf.h
index 00ddb8be0f..aa0dd68ef9 100644
--- a/src/compute_vacf.h
+++ b/src/compute_vacf.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_vcm_chunk.cpp b/src/compute_vcm_chunk.cpp
index 5ac73f8d1e..abdd2343d8 100644
--- a/src/compute_vcm_chunk.cpp
+++ b/src/compute_vcm_chunk.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/compute_vcm_chunk.h b/src/compute_vcm_chunk.h
index 02c280df04..418ae63c3a 100644
--- a/src/compute_vcm_chunk.h
+++ b/src/compute_vcm_chunk.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp
index da352e3ae5..183e7273f7 100644
--- a/src/create_atoms.cpp
+++ b/src/create_atoms.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/create_atoms.h b/src/create_atoms.h
index dfd24ec1ba..678662644e 100644
--- a/src/create_atoms.h
+++ b/src/create_atoms.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/create_bonds.cpp b/src/create_bonds.cpp
index 275463f4de..3b36f45500 100644
--- a/src/create_bonds.cpp
+++ b/src/create_bonds.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/create_bonds.h b/src/create_bonds.h
index 84a853cfde..03cbea5ccc 100644
--- a/src/create_bonds.h
+++ b/src/create_bonds.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/create_box.cpp b/src/create_box.cpp
index cd6a63ca44..3b4794c85d 100644
--- a/src/create_box.cpp
+++ b/src/create_box.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/create_box.h b/src/create_box.h
index 3aaac1d004..66b613d7eb 100644
--- a/src/create_box.h
+++ b/src/create_box.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/delete_atoms.cpp b/src/delete_atoms.cpp
index a3921ed30c..1f8f33c50d 100644
--- a/src/delete_atoms.cpp
+++ b/src/delete_atoms.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/delete_atoms.h b/src/delete_atoms.h
index 26754a5492..0aef095327 100644
--- a/src/delete_atoms.h
+++ b/src/delete_atoms.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/delete_bonds.cpp b/src/delete_bonds.cpp
index 2dcbd4af56..c4f55d47ef 100644
--- a/src/delete_bonds.cpp
+++ b/src/delete_bonds.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/delete_bonds.h b/src/delete_bonds.h
index 1b9c011e67..72d2d92722 100644
--- a/src/delete_bonds.h
+++ b/src/delete_bonds.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/deprecated.cpp b/src/deprecated.cpp
index 4e19f39894..3558935cb3 100644
--- a/src/deprecated.cpp
+++ b/src/deprecated.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/deprecated.h b/src/deprecated.h
index 0e99512a9d..e2e7e396e9 100644
--- a/src/deprecated.h
+++ b/src/deprecated.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/dihedral.cpp b/src/dihedral.cpp
index a59f83f37d..3e995fc405 100644
--- a/src/dihedral.cpp
+++ b/src/dihedral.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/dihedral.h b/src/dihedral.h
index 07e9fcba22..cf3d3f7d9a 100644
--- a/src/dihedral.h
+++ b/src/dihedral.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/dihedral_deprecated.cpp b/src/dihedral_deprecated.cpp
index 63afe28dff..4c10ca6dd1 100644
--- a/src/dihedral_deprecated.cpp
+++ b/src/dihedral_deprecated.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/dihedral_deprecated.h b/src/dihedral_deprecated.h
index 10af862990..41cf8f892c 100644
--- a/src/dihedral_deprecated.h
+++ b/src/dihedral_deprecated.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/dihedral_hybrid.cpp b/src/dihedral_hybrid.cpp
index 9925df6f81..129ea9a975 100644
--- a/src/dihedral_hybrid.cpp
+++ b/src/dihedral_hybrid.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/dihedral_hybrid.h b/src/dihedral_hybrid.h
index 5c3ed584bc..b7d4013afe 100644
--- a/src/dihedral_hybrid.h
+++ b/src/dihedral_hybrid.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/dihedral_zero.cpp b/src/dihedral_zero.cpp
index b995e2f935..d6d8349b0e 100644
--- a/src/dihedral_zero.cpp
+++ b/src/dihedral_zero.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/dihedral_zero.h b/src/dihedral_zero.h
index b338a92981..4a65e9567b 100644
--- a/src/dihedral_zero.h
+++ b/src/dihedral_zero.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/displace_atoms.cpp b/src/displace_atoms.cpp
index 75298604c9..577d09b67a 100644
--- a/src/displace_atoms.cpp
+++ b/src/displace_atoms.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/displace_atoms.h b/src/displace_atoms.h
index 869f155190..38991f0ed5 100644
--- a/src/displace_atoms.h
+++ b/src/displace_atoms.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/domain.cpp b/src/domain.cpp
index ebc468faed..02ce253ae9 100644
--- a/src/domain.cpp
+++ b/src/domain.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/domain.h b/src/domain.h
index 649849e961..6bb39c747a 100644
--- a/src/domain.h
+++ b/src/domain.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/dump.cpp b/src/dump.cpp
index 846835db94..c69eaebd8a 100644
--- a/src/dump.cpp
+++ b/src/dump.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/dump.h b/src/dump.h
index 90866a3567..4acfb85341 100644
--- a/src/dump.h
+++ b/src/dump.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/dump_atom.cpp b/src/dump_atom.cpp
index 8daf2d1d0a..1d3862ab26 100644
--- a/src/dump_atom.cpp
+++ b/src/dump_atom.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/dump_atom.h b/src/dump_atom.h
index 335557ea95..e28b390520 100644
--- a/src/dump_atom.h
+++ b/src/dump_atom.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/dump_cfg.cpp b/src/dump_cfg.cpp
index c5a122b2ef..a64507dc16 100644
--- a/src/dump_cfg.cpp
+++ b/src/dump_cfg.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/dump_cfg.h b/src/dump_cfg.h
index f2df772319..0298ccf798 100644
--- a/src/dump_cfg.h
+++ b/src/dump_cfg.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp
index f7d882f49b..213f98a2bb 100644
--- a/src/dump_custom.cpp
+++ b/src/dump_custom.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/dump_custom.h b/src/dump_custom.h
index b27a9950cd..73cfc88d84 100644
--- a/src/dump_custom.h
+++ b/src/dump_custom.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/dump_deprecated.cpp b/src/dump_deprecated.cpp
index 1c4fb59390..64d50fff6a 100644
--- a/src/dump_deprecated.cpp
+++ b/src/dump_deprecated.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/dump_deprecated.h b/src/dump_deprecated.h
index 85a4d17d7f..4a081e8854 100644
--- a/src/dump_deprecated.h
+++ b/src/dump_deprecated.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/dump_image.cpp b/src/dump_image.cpp
index 7a7f89801a..3d579c7cb4 100644
--- a/src/dump_image.cpp
+++ b/src/dump_image.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/dump_image.h b/src/dump_image.h
index dc91d43aea..06dded2dbe 100644
--- a/src/dump_image.h
+++ b/src/dump_image.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/dump_local.cpp b/src/dump_local.cpp
index 5fad243e74..074200d61d 100644
--- a/src/dump_local.cpp
+++ b/src/dump_local.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/dump_local.h b/src/dump_local.h
index ae49d6c479..ad52858e5d 100644
--- a/src/dump_local.h
+++ b/src/dump_local.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/dump_movie.cpp b/src/dump_movie.cpp
index 52c0522289..e442823113 100644
--- a/src/dump_movie.cpp
+++ b/src/dump_movie.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/dump_movie.h b/src/dump_movie.h
index cb0be72cdf..bebd53e18a 100644
--- a/src/dump_movie.h
+++ b/src/dump_movie.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/dump_xyz.cpp b/src/dump_xyz.cpp
index 12ab962a82..83c4d180d6 100644
--- a/src/dump_xyz.cpp
+++ b/src/dump_xyz.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/dump_xyz.h b/src/dump_xyz.h
index c85d13bb44..b5f8105114 100644
--- a/src/dump_xyz.h
+++ b/src/dump_xyz.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/error.cpp b/src/error.cpp
index 912093c865..bf0f56d7a6 100644
--- a/src/error.cpp
+++ b/src/error.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/error.h b/src/error.h
index 65c4b6e841..fb45daacef 100644
--- a/src/error.h
+++ b/src/error.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/exceptions.h b/src/exceptions.h
index f10f4ecf89..5c4aa99971 100644
--- a/src/exceptions.h
+++ b/src/exceptions.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/file_writer.h b/src/file_writer.h
index 3b34fb1f17..0d68603838 100644
--- a/src/file_writer.h
+++ b/src/file_writer.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/finish.cpp b/src/finish.cpp
index f0d64e1a4e..18670e9daf 100644
--- a/src/finish.cpp
+++ b/src/finish.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/finish.h b/src/finish.h
index 3e41287680..53d9c5b1b4 100644
--- a/src/finish.h
+++ b/src/finish.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix.cpp b/src/fix.cpp
index 83e0650483..e6aee44b91 100644
--- a/src/fix.cpp
+++ b/src/fix.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix.h b/src/fix.h
index 41a30d2d60..366d59a22d 100644
--- a/src/fix.h
+++ b/src/fix.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_adapt.cpp b/src/fix_adapt.cpp
index 47a2a6e335..a18d8c6db1 100644
--- a/src/fix_adapt.cpp
+++ b/src/fix_adapt.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_adapt.h b/src/fix_adapt.h
index cdd90fc225..902e9f03fb 100644
--- a/src/fix_adapt.h
+++ b/src/fix_adapt.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_addforce.cpp b/src/fix_addforce.cpp
index 48b006eb2d..1e9781b486 100644
--- a/src/fix_addforce.cpp
+++ b/src/fix_addforce.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_addforce.h b/src/fix_addforce.h
index 780d679686..2a876abb6a 100644
--- a/src/fix_addforce.h
+++ b/src/fix_addforce.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_ave_atom.cpp b/src/fix_ave_atom.cpp
index a5661b1f52..d754fa2a47 100644
--- a/src/fix_ave_atom.cpp
+++ b/src/fix_ave_atom.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_ave_atom.h b/src/fix_ave_atom.h
index f285004305..9f6bd3b08e 100644
--- a/src/fix_ave_atom.h
+++ b/src/fix_ave_atom.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_ave_chunk.cpp b/src/fix_ave_chunk.cpp
index 46c0abfc8f..9d1ab7c646 100644
--- a/src/fix_ave_chunk.cpp
+++ b/src/fix_ave_chunk.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_ave_chunk.h b/src/fix_ave_chunk.h
index 1183b089e8..259c7f8216 100644
--- a/src/fix_ave_chunk.h
+++ b/src/fix_ave_chunk.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_ave_correlate.cpp b/src/fix_ave_correlate.cpp
index 17182c8667..f7917e99ee 100644
--- a/src/fix_ave_correlate.cpp
+++ b/src/fix_ave_correlate.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_ave_correlate.h b/src/fix_ave_correlate.h
index 517740a121..ab5b1a0e8c 100644
--- a/src/fix_ave_correlate.h
+++ b/src/fix_ave_correlate.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_ave_histo.cpp b/src/fix_ave_histo.cpp
index c2acd652ad..a9586a6b24 100644
--- a/src/fix_ave_histo.cpp
+++ b/src/fix_ave_histo.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_ave_histo.h b/src/fix_ave_histo.h
index ed64c8562d..9a7e4f686c 100644
--- a/src/fix_ave_histo.h
+++ b/src/fix_ave_histo.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_ave_histo_weight.cpp b/src/fix_ave_histo_weight.cpp
index f90551b52f..f96dbaa095 100644
--- a/src/fix_ave_histo_weight.cpp
+++ b/src/fix_ave_histo_weight.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_ave_histo_weight.h b/src/fix_ave_histo_weight.h
index ea2f42e041..087c7c2dc5 100644
--- a/src/fix_ave_histo_weight.h
+++ b/src/fix_ave_histo_weight.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_ave_time.cpp b/src/fix_ave_time.cpp
index 010170e149..0cebea2d0a 100644
--- a/src/fix_ave_time.cpp
+++ b/src/fix_ave_time.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_ave_time.h b/src/fix_ave_time.h
index 55df82c1f7..73bc7b9f9d 100644
--- a/src/fix_ave_time.h
+++ b/src/fix_ave_time.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_aveforce.cpp b/src/fix_aveforce.cpp
index e2369697ca..bc5a6ea344 100644
--- a/src/fix_aveforce.cpp
+++ b/src/fix_aveforce.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_aveforce.h b/src/fix_aveforce.h
index a28566709b..23e008bf8e 100644
--- a/src/fix_aveforce.h
+++ b/src/fix_aveforce.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_balance.cpp b/src/fix_balance.cpp
index 6b5c4b6ab1..1b5b0d63a1 100644
--- a/src/fix_balance.cpp
+++ b/src/fix_balance.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_balance.h b/src/fix_balance.h
index 0a67825daa..6f14edaa57 100644
--- a/src/fix_balance.h
+++ b/src/fix_balance.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_bond_history.cpp b/src/fix_bond_history.cpp
index a0af563b3b..c84385733e 100644
--- a/src/fix_bond_history.cpp
+++ b/src/fix_bond_history.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_bond_history.h b/src/fix_bond_history.h
index 8237f01aea..23d6a62d52 100644
--- a/src/fix_bond_history.h
+++ b/src/fix_bond_history.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_box_relax.cpp b/src/fix_box_relax.cpp
index 7988657339..26a9f55c85 100644
--- a/src/fix_box_relax.cpp
+++ b/src/fix_box_relax.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_box_relax.h b/src/fix_box_relax.h
index 922d3a3190..bedf7faef3 100644
--- a/src/fix_box_relax.h
+++ b/src/fix_box_relax.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_deform.cpp b/src/fix_deform.cpp
index de24d9d652..d2e2d42bfd 100644
--- a/src/fix_deform.cpp
+++ b/src/fix_deform.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_deform.h b/src/fix_deform.h
index 76f5fc9d4a..20f6ac5901 100644
--- a/src/fix_deform.h
+++ b/src/fix_deform.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_deposit.cpp b/src/fix_deposit.cpp
index fd6eb3e36a..f20e01aa03 100644
--- a/src/fix_deposit.cpp
+++ b/src/fix_deposit.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_deposit.h b/src/fix_deposit.h
index a9d3d01b34..ba5078dbbe 100644
--- a/src/fix_deposit.h
+++ b/src/fix_deposit.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_deprecated.cpp b/src/fix_deprecated.cpp
index 23e219c7c1..fc80dba99e 100644
--- a/src/fix_deprecated.cpp
+++ b/src/fix_deprecated.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_deprecated.h b/src/fix_deprecated.h
index e7ee0ba43c..9e9d369d28 100644
--- a/src/fix_deprecated.h
+++ b/src/fix_deprecated.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_dt_reset.cpp b/src/fix_dt_reset.cpp
index 2c73cc07ce..b56ae4f846 100644
--- a/src/fix_dt_reset.cpp
+++ b/src/fix_dt_reset.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_dt_reset.h b/src/fix_dt_reset.h
index d500f97035..f0a0564685 100644
--- a/src/fix_dt_reset.h
+++ b/src/fix_dt_reset.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_dummy.cpp b/src/fix_dummy.cpp
index eb8c08f43e..90110245f8 100644
--- a/src/fix_dummy.cpp
+++ b/src/fix_dummy.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_dummy.h b/src/fix_dummy.h
index a7012138be..b04f878c04 100644
--- a/src/fix_dummy.h
+++ b/src/fix_dummy.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_efield.cpp b/src/fix_efield.cpp
index 3a2d8cfb5c..e1d70e832f 100644
--- a/src/fix_efield.cpp
+++ b/src/fix_efield.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_efield.h b/src/fix_efield.h
index fc92766b80..2ebdcbfaed 100644
--- a/src/fix_efield.h
+++ b/src/fix_efield.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_enforce2d.cpp b/src/fix_enforce2d.cpp
index cc3b79c45d..2dd06edcf4 100644
--- a/src/fix_enforce2d.cpp
+++ b/src/fix_enforce2d.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_enforce2d.h b/src/fix_enforce2d.h
index ac0b11f611..4572785158 100644
--- a/src/fix_enforce2d.h
+++ b/src/fix_enforce2d.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_evaporate.cpp b/src/fix_evaporate.cpp
index ec3a85b259..5311461467 100644
--- a/src/fix_evaporate.cpp
+++ b/src/fix_evaporate.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_evaporate.h b/src/fix_evaporate.h
index 776097d3a4..25aa76e615 100644
--- a/src/fix_evaporate.h
+++ b/src/fix_evaporate.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_external.cpp b/src/fix_external.cpp
index ecc1aaa670..c9d019d963 100644
--- a/src/fix_external.cpp
+++ b/src/fix_external.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_external.h b/src/fix_external.h
index 4ee42da2c7..c06d0753f6 100644
--- a/src/fix_external.h
+++ b/src/fix_external.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_gravity.cpp b/src/fix_gravity.cpp
index cf559043cf..7c70adf740 100644
--- a/src/fix_gravity.cpp
+++ b/src/fix_gravity.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_gravity.h b/src/fix_gravity.h
index ef92baa377..cf984c76c0 100644
--- a/src/fix_gravity.h
+++ b/src/fix_gravity.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_group.cpp b/src/fix_group.cpp
index 00deab3ef8..5d86de3e88 100644
--- a/src/fix_group.cpp
+++ b/src/fix_group.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_group.h b/src/fix_group.h
index f343be2344..7cab08683c 100644
--- a/src/fix_group.h
+++ b/src/fix_group.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_halt.cpp b/src/fix_halt.cpp
index 08713cf6ad..fcfefe102d 100644
--- a/src/fix_halt.cpp
+++ b/src/fix_halt.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_halt.h b/src/fix_halt.h
index 648c3b745b..d6c46778e4 100644
--- a/src/fix_halt.h
+++ b/src/fix_halt.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_heat.cpp b/src/fix_heat.cpp
index db77dd7bdc..f63d689f3c 100644
--- a/src/fix_heat.cpp
+++ b/src/fix_heat.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_heat.h b/src/fix_heat.h
index cc901545ed..d525ec8047 100644
--- a/src/fix_heat.h
+++ b/src/fix_heat.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_indent.cpp b/src/fix_indent.cpp
index 3f99d14a8c..093f1237da 100644
--- a/src/fix_indent.cpp
+++ b/src/fix_indent.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_indent.h b/src/fix_indent.h
index d06132b80b..527e9ec277 100644
--- a/src/fix_indent.h
+++ b/src/fix_indent.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp
index 98b8f5274a..a78dd2f512 100644
--- a/src/fix_langevin.cpp
+++ b/src/fix_langevin.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_langevin.h b/src/fix_langevin.h
index 9eba98135d..477081450e 100644
--- a/src/fix_langevin.h
+++ b/src/fix_langevin.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_lineforce.cpp b/src/fix_lineforce.cpp
index d9408efb48..fa91ed53b9 100644
--- a/src/fix_lineforce.cpp
+++ b/src/fix_lineforce.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_lineforce.h b/src/fix_lineforce.h
index ae0ae3b6a4..4dece5dec1 100644
--- a/src/fix_lineforce.h
+++ b/src/fix_lineforce.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_minimize.cpp b/src/fix_minimize.cpp
index 43f0943b14..e011c79d9d 100644
--- a/src/fix_minimize.cpp
+++ b/src/fix_minimize.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_minimize.h b/src/fix_minimize.h
index 4cafc0e0d6..7bc1ccd46b 100644
--- a/src/fix_minimize.h
+++ b/src/fix_minimize.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_momentum.cpp b/src/fix_momentum.cpp
index 19a9bd0acd..284d77e2a8 100644
--- a/src/fix_momentum.cpp
+++ b/src/fix_momentum.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_momentum.h b/src/fix_momentum.h
index dcf9b3dbbb..bc0b251e94 100644
--- a/src/fix_momentum.h
+++ b/src/fix_momentum.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_move.cpp b/src/fix_move.cpp
index 37e8647671..36bba410fc 100644
--- a/src/fix_move.cpp
+++ b/src/fix_move.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_move.h b/src/fix_move.h
index e6b253a2a2..e3c018f54d 100644
--- a/src/fix_move.h
+++ b/src/fix_move.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_neigh_history.cpp b/src/fix_neigh_history.cpp
index 7413b590a7..6b103f9f80 100644
--- a/src/fix_neigh_history.cpp
+++ b/src/fix_neigh_history.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_neigh_history.h b/src/fix_neigh_history.h
index 0cfa6c399c..bd029ef529 100644
--- a/src/fix_neigh_history.h
+++ b/src/fix_neigh_history.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_nh.cpp b/src/fix_nh.cpp
index cb0408a50c..14bc19ed32 100644
--- a/src/fix_nh.cpp
+++ b/src/fix_nh.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_nh.h b/src/fix_nh.h
index 422eb9d317..3e406929b2 100644
--- a/src/fix_nh.h
+++ b/src/fix_nh.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_nh_sphere.cpp b/src/fix_nh_sphere.cpp
index 3aa22ffe3e..f39de6c656 100644
--- a/src/fix_nh_sphere.cpp
+++ b/src/fix_nh_sphere.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_nh_sphere.h b/src/fix_nh_sphere.h
index a63e2e1e11..e1ebbd8711 100644
--- a/src/fix_nh_sphere.h
+++ b/src/fix_nh_sphere.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_nph.cpp b/src/fix_nph.cpp
index 0a8f67e4b0..91ffabeb17 100644
--- a/src/fix_nph.cpp
+++ b/src/fix_nph.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_nph.h b/src/fix_nph.h
index 93d94da161..7d7f837ca1 100644
--- a/src/fix_nph.h
+++ b/src/fix_nph.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_nph_sphere.cpp b/src/fix_nph_sphere.cpp
index 75aab70f06..84b5e7c156 100644
--- a/src/fix_nph_sphere.cpp
+++ b/src/fix_nph_sphere.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_nph_sphere.h b/src/fix_nph_sphere.h
index 34eb62387f..a68387fbce 100644
--- a/src/fix_nph_sphere.h
+++ b/src/fix_nph_sphere.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_npt.cpp b/src/fix_npt.cpp
index ff94ae678d..b2b02cb5bc 100644
--- a/src/fix_npt.cpp
+++ b/src/fix_npt.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_npt.h b/src/fix_npt.h
index b234a8afd1..c0e61e07fa 100644
--- a/src/fix_npt.h
+++ b/src/fix_npt.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_npt_sphere.cpp b/src/fix_npt_sphere.cpp
index 64279b1099..1fa7ca44d7 100644
--- a/src/fix_npt_sphere.cpp
+++ b/src/fix_npt_sphere.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_npt_sphere.h b/src/fix_npt_sphere.h
index 087c47ccb1..9beaba96a6 100644
--- a/src/fix_npt_sphere.h
+++ b/src/fix_npt_sphere.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_nve.cpp b/src/fix_nve.cpp
index 728036128a..357cca12a7 100644
--- a/src/fix_nve.cpp
+++ b/src/fix_nve.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_nve.h b/src/fix_nve.h
index 461455f76c..b54e225c88 100644
--- a/src/fix_nve.h
+++ b/src/fix_nve.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_nve_limit.cpp b/src/fix_nve_limit.cpp
index cb6d7c7302..936c1ad34f 100644
--- a/src/fix_nve_limit.cpp
+++ b/src/fix_nve_limit.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_nve_limit.h b/src/fix_nve_limit.h
index 93e2d615eb..2a32aee975 100644
--- a/src/fix_nve_limit.h
+++ b/src/fix_nve_limit.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_nve_noforce.cpp b/src/fix_nve_noforce.cpp
index 7b79dcc267..9c21ba7498 100644
--- a/src/fix_nve_noforce.cpp
+++ b/src/fix_nve_noforce.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_nve_noforce.h b/src/fix_nve_noforce.h
index 0c96dc3503..a5d554a1da 100644
--- a/src/fix_nve_noforce.h
+++ b/src/fix_nve_noforce.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_nve_sphere.cpp b/src/fix_nve_sphere.cpp
index 5cc9167ed5..ec1b427e62 100644
--- a/src/fix_nve_sphere.cpp
+++ b/src/fix_nve_sphere.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_nve_sphere.h b/src/fix_nve_sphere.h
index 388443e338..d12d9846db 100644
--- a/src/fix_nve_sphere.h
+++ b/src/fix_nve_sphere.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_nvt.cpp b/src/fix_nvt.cpp
index 11404bf90d..bb3754f9cf 100644
--- a/src/fix_nvt.cpp
+++ b/src/fix_nvt.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_nvt.h b/src/fix_nvt.h
index e5f7051015..30c41f8b12 100644
--- a/src/fix_nvt.h
+++ b/src/fix_nvt.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_nvt_sllod.cpp b/src/fix_nvt_sllod.cpp
index 3e381d17fa..d16bc0add1 100644
--- a/src/fix_nvt_sllod.cpp
+++ b/src/fix_nvt_sllod.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/
-   Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org, Sandia National Laboratories
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_nvt_sllod.h b/src/fix_nvt_sllod.h
index 13d002af82..e13eb11311 100644
--- a/src/fix_nvt_sllod.h
+++ b/src/fix_nvt_sllod.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   www.cs.sandia.gov/~sjplimp/lammps.html
-   Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_nvt_sphere.cpp b/src/fix_nvt_sphere.cpp
index 349da470c7..5818d369dc 100644
--- a/src/fix_nvt_sphere.cpp
+++ b/src/fix_nvt_sphere.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_nvt_sphere.h b/src/fix_nvt_sphere.h
index f8deede163..98aa55d244 100644
--- a/src/fix_nvt_sphere.h
+++ b/src/fix_nvt_sphere.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_planeforce.cpp b/src/fix_planeforce.cpp
index 0d91f2b90e..a2e10174fe 100644
--- a/src/fix_planeforce.cpp
+++ b/src/fix_planeforce.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_planeforce.h b/src/fix_planeforce.h
index 3709c25a4c..806200d414 100644
--- a/src/fix_planeforce.h
+++ b/src/fix_planeforce.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_press_berendsen.cpp b/src/fix_press_berendsen.cpp
index f80acce8c4..c80f461881 100644
--- a/src/fix_press_berendsen.cpp
+++ b/src/fix_press_berendsen.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_press_berendsen.h b/src/fix_press_berendsen.h
index 87364ac601..85a4895901 100644
--- a/src/fix_press_berendsen.h
+++ b/src/fix_press_berendsen.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_print.cpp b/src/fix_print.cpp
index 47810c7e48..023b9355cd 100644
--- a/src/fix_print.cpp
+++ b/src/fix_print.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_print.h b/src/fix_print.h
index c73cd7d28b..48eda897b5 100644
--- a/src/fix_print.h
+++ b/src/fix_print.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_property_atom.cpp b/src/fix_property_atom.cpp
index a6a1b997e3..7e50d34589 100644
--- a/src/fix_property_atom.cpp
+++ b/src/fix_property_atom.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_property_atom.h b/src/fix_property_atom.h
index 760daa4b34..18a4b61529 100644
--- a/src/fix_property_atom.h
+++ b/src/fix_property_atom.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_read_restart.cpp b/src/fix_read_restart.cpp
index 20daa94f84..6d03394a08 100644
--- a/src/fix_read_restart.cpp
+++ b/src/fix_read_restart.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_read_restart.h b/src/fix_read_restart.h
index 0eb740f4d6..918d9e5cb5 100644
--- a/src/fix_read_restart.h
+++ b/src/fix_read_restart.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_recenter.cpp b/src/fix_recenter.cpp
index 1f2fedc842..f5dbccab27 100644
--- a/src/fix_recenter.cpp
+++ b/src/fix_recenter.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_recenter.h b/src/fix_recenter.h
index 6a4a7f0a2c..a45f0201bf 100644
--- a/src/fix_recenter.h
+++ b/src/fix_recenter.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_respa.cpp b/src/fix_respa.cpp
index dba09b3c78..100acafd94 100644
--- a/src/fix_respa.cpp
+++ b/src/fix_respa.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_respa.h b/src/fix_respa.h
index e5756e6be7..8fd230e61c 100644
--- a/src/fix_respa.h
+++ b/src/fix_respa.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_restrain.cpp b/src/fix_restrain.cpp
index 8b97715ff6..626b3075b8 100644
--- a/src/fix_restrain.cpp
+++ b/src/fix_restrain.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_restrain.h b/src/fix_restrain.h
index 35bb9abc5c..fe34514d7d 100644
--- a/src/fix_restrain.h
+++ b/src/fix_restrain.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_setforce.cpp b/src/fix_setforce.cpp
index 6a88e3ab17..6315f7cd76 100644
--- a/src/fix_setforce.cpp
+++ b/src/fix_setforce.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_setforce.h b/src/fix_setforce.h
index 5dc29509af..adde21ba1d 100644
--- a/src/fix_setforce.h
+++ b/src/fix_setforce.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_spring.cpp b/src/fix_spring.cpp
index 46310ef181..946299cffc 100644
--- a/src/fix_spring.cpp
+++ b/src/fix_spring.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_spring.h b/src/fix_spring.h
index 07f9e010f2..a086a04dc1 100644
--- a/src/fix_spring.h
+++ b/src/fix_spring.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_spring_chunk.cpp b/src/fix_spring_chunk.cpp
index 411f056645..ec57d801c0 100644
--- a/src/fix_spring_chunk.cpp
+++ b/src/fix_spring_chunk.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_spring_chunk.h b/src/fix_spring_chunk.h
index a025a85c28..ebde4d806b 100644
--- a/src/fix_spring_chunk.h
+++ b/src/fix_spring_chunk.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_spring_self.cpp b/src/fix_spring_self.cpp
index 180f7427ec..b808370096 100644
--- a/src/fix_spring_self.cpp
+++ b/src/fix_spring_self.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_spring_self.h b/src/fix_spring_self.h
index 20d97d80bf..59dba78e43 100644
--- a/src/fix_spring_self.h
+++ b/src/fix_spring_self.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_store.cpp b/src/fix_store.cpp
index 759e71a955..f16ff7385e 100644
--- a/src/fix_store.cpp
+++ b/src/fix_store.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_store.h b/src/fix_store.h
index bde2cdb08f..e3671106f8 100644
--- a/src/fix_store.h
+++ b/src/fix_store.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_store_force.cpp b/src/fix_store_force.cpp
index 8e696c075c..ea5fa82297 100644
--- a/src/fix_store_force.cpp
+++ b/src/fix_store_force.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_store_force.h b/src/fix_store_force.h
index 4b5aefcbda..927ad76f38 100644
--- a/src/fix_store_force.h
+++ b/src/fix_store_force.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_store_local.cpp b/src/fix_store_local.cpp
index a61e8b58b0..bd56c2f5b9 100644
--- a/src/fix_store_local.cpp
+++ b/src/fix_store_local.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_store_local.h b/src/fix_store_local.h
index 6ff867f645..7c472c0dd9 100644
--- a/src/fix_store_local.h
+++ b/src/fix_store_local.h
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_store_state.cpp b/src/fix_store_state.cpp
index cd29e785ec..8e3ee5e09b 100644
--- a/src/fix_store_state.cpp
+++ b/src/fix_store_state.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_store_state.h b/src/fix_store_state.h
index 245d54c8e5..b10e42c2de 100644
--- a/src/fix_store_state.h
+++ b/src/fix_store_state.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_temp_berendsen.cpp b/src/fix_temp_berendsen.cpp
index 26c14e842d..f73c612bad 100644
--- a/src/fix_temp_berendsen.cpp
+++ b/src/fix_temp_berendsen.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_temp_berendsen.h b/src/fix_temp_berendsen.h
index a2fe84ad26..78ece2af22 100644
--- a/src/fix_temp_berendsen.h
+++ b/src/fix_temp_berendsen.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_temp_rescale.cpp b/src/fix_temp_rescale.cpp
index 41fb49e3f4..4d94c6de17 100644
--- a/src/fix_temp_rescale.cpp
+++ b/src/fix_temp_rescale.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_temp_rescale.h b/src/fix_temp_rescale.h
index b1ca81e724..a448c55605 100644
--- a/src/fix_temp_rescale.h
+++ b/src/fix_temp_rescale.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_thermal_conductivity.cpp b/src/fix_thermal_conductivity.cpp
index bdd516ae80..5fcb59d276 100644
--- a/src/fix_thermal_conductivity.cpp
+++ b/src/fix_thermal_conductivity.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_thermal_conductivity.h b/src/fix_thermal_conductivity.h
index 6d7cfc39ad..536de1e56b 100644
--- a/src/fix_thermal_conductivity.h
+++ b/src/fix_thermal_conductivity.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_update_special_bonds.cpp b/src/fix_update_special_bonds.cpp
index c31aefd28d..06ee4189c4 100644
--- a/src/fix_update_special_bonds.cpp
+++ b/src/fix_update_special_bonds.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_update_special_bonds.h b/src/fix_update_special_bonds.h
index 52981d4d99..dee2dca039 100644
--- a/src/fix_update_special_bonds.h
+++ b/src/fix_update_special_bonds.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_vector.cpp b/src/fix_vector.cpp
index e916b8e9fe..156d291892 100644
--- a/src/fix_vector.cpp
+++ b/src/fix_vector.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_vector.h b/src/fix_vector.h
index 6d0db294c6..b73cb1798c 100644
--- a/src/fix_vector.h
+++ b/src/fix_vector.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_viscous.cpp b/src/fix_viscous.cpp
index f0c6faa419..a4306a6eb5 100644
--- a/src/fix_viscous.cpp
+++ b/src/fix_viscous.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_viscous.h b/src/fix_viscous.h
index 7d7608621c..4c04d979cb 100644
--- a/src/fix_viscous.h
+++ b/src/fix_viscous.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_wall.cpp b/src/fix_wall.cpp
index 2156ac321c..370af654db 100644
--- a/src/fix_wall.cpp
+++ b/src/fix_wall.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_wall.h b/src/fix_wall.h
index 2aeaf040e7..32fccea2b3 100644
--- a/src/fix_wall.h
+++ b/src/fix_wall.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_wall_harmonic.cpp b/src/fix_wall_harmonic.cpp
index 4b55dde8aa..a8e4127523 100644
--- a/src/fix_wall_harmonic.cpp
+++ b/src/fix_wall_harmonic.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_wall_harmonic.h b/src/fix_wall_harmonic.h
index 37038fa9ef..34e9a9a2df 100644
--- a/src/fix_wall_harmonic.h
+++ b/src/fix_wall_harmonic.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_wall_lj1043.cpp b/src/fix_wall_lj1043.cpp
index 592636b937..dd6b5122f0 100644
--- a/src/fix_wall_lj1043.cpp
+++ b/src/fix_wall_lj1043.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_wall_lj1043.h b/src/fix_wall_lj1043.h
index 9e09a4b6b9..a0dc983114 100644
--- a/src/fix_wall_lj1043.h
+++ b/src/fix_wall_lj1043.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_wall_lj126.cpp b/src/fix_wall_lj126.cpp
index 068663bd85..78d9656e7f 100644
--- a/src/fix_wall_lj126.cpp
+++ b/src/fix_wall_lj126.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_wall_lj126.h b/src/fix_wall_lj126.h
index 93a529e358..01999a5f82 100644
--- a/src/fix_wall_lj126.h
+++ b/src/fix_wall_lj126.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_wall_lj93.cpp b/src/fix_wall_lj93.cpp
index 5a93732461..1e02b61fe1 100644
--- a/src/fix_wall_lj93.cpp
+++ b/src/fix_wall_lj93.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_wall_lj93.h b/src/fix_wall_lj93.h
index 8dae6ade30..147795368f 100644
--- a/src/fix_wall_lj93.h
+++ b/src/fix_wall_lj93.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_wall_morse.cpp b/src/fix_wall_morse.cpp
index 942e8e0e04..a1427b380f 100644
--- a/src/fix_wall_morse.cpp
+++ b/src/fix_wall_morse.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_wall_morse.h b/src/fix_wall_morse.h
index 518ece2302..b80bff0742 100644
--- a/src/fix_wall_morse.h
+++ b/src/fix_wall_morse.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_wall_reflect.cpp b/src/fix_wall_reflect.cpp
index ac5940c513..59e84d2793 100644
--- a/src/fix_wall_reflect.cpp
+++ b/src/fix_wall_reflect.cpp
@@ -2,7 +2,7 @@
  /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_wall_reflect.h b/src/fix_wall_reflect.h
index 6021bfa10d..05acfe94cf 100644
--- a/src/fix_wall_reflect.h
+++ b/src/fix_wall_reflect.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_wall_region.cpp b/src/fix_wall_region.cpp
index 41a96fe374..ad94c3985f 100644
--- a/src/fix_wall_region.cpp
+++ b/src/fix_wall_region.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/fix_wall_region.h b/src/fix_wall_region.h
index 43671c83b1..77b82d012c 100644
--- a/src/fix_wall_region.h
+++ b/src/fix_wall_region.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/force.cpp b/src/force.cpp
index 8bed122451..2454e8a28b 100644
--- a/src/force.cpp
+++ b/src/force.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/force.h b/src/force.h
index d196555304..6e2ae0107b 100644
--- a/src/force.h
+++ b/src/force.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/gridcomm.cpp b/src/gridcomm.cpp
index 57cbb130f5..131b038247 100644
--- a/src/gridcomm.cpp
+++ b/src/gridcomm.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/gridcomm.h b/src/gridcomm.h
index dec43a789a..ce316aeebc 100644
--- a/src/gridcomm.h
+++ b/src/gridcomm.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/group.cpp b/src/group.cpp
index 41c24b8f48..7f55a449d8 100644
--- a/src/group.cpp
+++ b/src/group.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/group.h b/src/group.h
index ac6a0736ac..0820c7d4b2 100644
--- a/src/group.h
+++ b/src/group.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/image.cpp b/src/image.cpp
index b542290e0d..8c503adf92 100644
--- a/src/image.cpp
+++ b/src/image.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/image.h b/src/image.h
index 1d2ad272ae..8ab5b17efa 100644
--- a/src/image.h
+++ b/src/image.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/imbalance.cpp b/src/imbalance.cpp
index e6ecacbfa0..a741c104a1 100644
--- a/src/imbalance.cpp
+++ b/src/imbalance.cpp
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/imbalance.h b/src/imbalance.h
index 72037d110c..5ef19a5cfd 100644
--- a/src/imbalance.h
+++ b/src/imbalance.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/imbalance_group.cpp b/src/imbalance_group.cpp
index d69bc34ea7..85b465be51 100644
--- a/src/imbalance_group.cpp
+++ b/src/imbalance_group.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/imbalance_group.h b/src/imbalance_group.h
index d6e80cda7e..6a2e059fd7 100644
--- a/src/imbalance_group.h
+++ b/src/imbalance_group.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/imbalance_neigh.cpp b/src/imbalance_neigh.cpp
index 8b5dace4d2..ade49dd8e4 100644
--- a/src/imbalance_neigh.cpp
+++ b/src/imbalance_neigh.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/imbalance_neigh.h b/src/imbalance_neigh.h
index 629e0f39f9..bd289794a4 100644
--- a/src/imbalance_neigh.h
+++ b/src/imbalance_neigh.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/imbalance_store.cpp b/src/imbalance_store.cpp
index 598fb88bee..7b97ab3d73 100644
--- a/src/imbalance_store.cpp
+++ b/src/imbalance_store.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/imbalance_store.h b/src/imbalance_store.h
index 6575cf7162..1cbc1bb050 100644
--- a/src/imbalance_store.h
+++ b/src/imbalance_store.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/imbalance_time.cpp b/src/imbalance_time.cpp
index 8f27938a68..4e16ae3e1f 100644
--- a/src/imbalance_time.cpp
+++ b/src/imbalance_time.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/imbalance_time.h b/src/imbalance_time.h
index 67213ffedd..edd5fd1230 100644
--- a/src/imbalance_time.h
+++ b/src/imbalance_time.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/imbalance_var.cpp b/src/imbalance_var.cpp
index 4b1099c767..8e3f29780a 100644
--- a/src/imbalance_var.cpp
+++ b/src/imbalance_var.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/imbalance_var.h b/src/imbalance_var.h
index 6f158a80e3..c35cd9d97a 100644
--- a/src/imbalance_var.h
+++ b/src/imbalance_var.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/improper.cpp b/src/improper.cpp
index 68b83a69c3..b135dfbac8 100644
--- a/src/improper.cpp
+++ b/src/improper.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/improper.h b/src/improper.h
index 2013c7e548..59302485e2 100644
--- a/src/improper.h
+++ b/src/improper.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/improper_deprecated.cpp b/src/improper_deprecated.cpp
index 7b757e62e1..bd5e37cad6 100644
--- a/src/improper_deprecated.cpp
+++ b/src/improper_deprecated.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/improper_deprecated.h b/src/improper_deprecated.h
index 214d2ff67c..02252a74b3 100644
--- a/src/improper_deprecated.h
+++ b/src/improper_deprecated.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/improper_hybrid.cpp b/src/improper_hybrid.cpp
index 9b97c82957..6d73ed7cc7 100644
--- a/src/improper_hybrid.cpp
+++ b/src/improper_hybrid.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/improper_hybrid.h b/src/improper_hybrid.h
index 4317b5e76c..e7cb8383d4 100644
--- a/src/improper_hybrid.h
+++ b/src/improper_hybrid.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/improper_zero.cpp b/src/improper_zero.cpp
index a29396d18d..3a80cbeb72 100644
--- a/src/improper_zero.cpp
+++ b/src/improper_zero.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/improper_zero.h b/src/improper_zero.h
index 16b6f6f316..74e55f082a 100644
--- a/src/improper_zero.h
+++ b/src/improper_zero.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/info.cpp b/src/info.cpp
index 2261b1d12d..4433b99dc5 100644
--- a/src/info.cpp
+++ b/src/info.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/info.h b/src/info.h
index ffe1907fae..40ec2cf23c 100644
--- a/src/info.h
+++ b/src/info.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/input.cpp b/src/input.cpp
index f80b6a6f96..eb2115d1b1 100644
--- a/src/input.cpp
+++ b/src/input.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/input.h b/src/input.h
index f54d2ea4e5..9c5e53e6ef 100644
--- a/src/input.h
+++ b/src/input.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/integrate.cpp b/src/integrate.cpp
index 256291ed3b..98ea7a09f9 100644
--- a/src/integrate.cpp
+++ b/src/integrate.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/integrate.h b/src/integrate.h
index 6905b6ddcc..85d4bec65b 100644
--- a/src/integrate.h
+++ b/src/integrate.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/irregular.cpp b/src/irregular.cpp
index 3d4719aa02..8a18098c14 100644
--- a/src/irregular.cpp
+++ b/src/irregular.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/irregular.h b/src/irregular.h
index c88471017f..2e6186d0a9 100644
--- a/src/irregular.h
+++ b/src/irregular.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/kspace.cpp b/src/kspace.cpp
index 99eb4c1ac9..ca5bbd8716 100644
--- a/src/kspace.cpp
+++ b/src/kspace.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/kspace.h b/src/kspace.h
index 3dca77c3c3..5cfa1dc5f3 100644
--- a/src/kspace.h
+++ b/src/kspace.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/kspace_deprecated.cpp b/src/kspace_deprecated.cpp
index 62605542d8..5db642e945 100644
--- a/src/kspace_deprecated.cpp
+++ b/src/kspace_deprecated.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/kspace_deprecated.h b/src/kspace_deprecated.h
index 9c140af808..0165dc6da8 100644
--- a/src/kspace_deprecated.h
+++ b/src/kspace_deprecated.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/lammps.cpp b/src/lammps.cpp
index 3c4c4115b1..fe473048e7 100644
--- a/src/lammps.cpp
+++ b/src/lammps.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/lammps.h b/src/lammps.h
index 4f3e9cf110..0b1a717520 100644
--- a/src/lammps.h
+++ b/src/lammps.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/lammpsplugin.h b/src/lammpsplugin.h
index 5df0172763..2c1dedf3fb 100644
--- a/src/lammpsplugin.h
+++ b/src/lammpsplugin.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/lattice.cpp b/src/lattice.cpp
index be69fc1821..6f3de931f2 100644
--- a/src/lattice.cpp
+++ b/src/lattice.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/lattice.h b/src/lattice.h
index 67b9ce61ea..5b98f580b7 100644
--- a/src/lattice.h
+++ b/src/lattice.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/library.cpp b/src/library.cpp
index cdc0a812c5..d79653572a 100644
--- a/src/library.cpp
+++ b/src/library.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/library.h b/src/library.h
index 311219e5ba..ff9ec47455 100644
--- a/src/library.h
+++ b/src/library.h
@@ -1,7 +1,7 @@
 /* -*- c -*- ------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/lmpfftsettings.h b/src/lmpfftsettings.h
index 7c33d2b26c..7fad0de8c7 100644
--- a/src/lmpfftsettings.h
+++ b/src/lmpfftsettings.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/lmppython.cpp b/src/lmppython.cpp
index daebf23c23..b3c52111fe 100644
--- a/src/lmppython.cpp
+++ b/src/lmppython.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/lmppython.h b/src/lmppython.h
index 145c06a6af..8eb490f9dc 100644
--- a/src/lmppython.h
+++ b/src/lmppython.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/lmprestart.h b/src/lmprestart.h
index 7dc9271755..ebd7a6efed 100644
--- a/src/lmprestart.h
+++ b/src/lmprestart.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/lmptype.h b/src/lmptype.h
index e02cd74734..83f5a14bc0 100644
--- a/src/lmptype.h
+++ b/src/lmptype.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/lmpwindows.h b/src/lmpwindows.h
index 9568866eda..34e90a140f 100644
--- a/src/lmpwindows.h
+++ b/src/lmpwindows.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/main.cpp b/src/main.cpp
index 19ccbb465a..e263938e57 100644
--- a/src/main.cpp
+++ b/src/main.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/math_const.h b/src/math_const.h
index 1a6b5c3b47..0f6cd5648e 100644
--- a/src/math_const.h
+++ b/src/math_const.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/math_eigen.cpp b/src/math_eigen.cpp
index f8fed1853b..967739ded9 100644
--- a/src/math_eigen.cpp
+++ b/src/math_eigen.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/math_eigen.h b/src/math_eigen.h
index 756ec78f5c..9f2431e14a 100644
--- a/src/math_eigen.h
+++ b/src/math_eigen.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/math_eigen_impl.h b/src/math_eigen_impl.h
index a3dbf3d323..57fb5f860c 100644
--- a/src/math_eigen_impl.h
+++ b/src/math_eigen_impl.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/math_extra.cpp b/src/math_extra.cpp
index 15d6e472c9..571e801035 100644
--- a/src/math_extra.cpp
+++ b/src/math_extra.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/math_extra.h b/src/math_extra.h
index cbf9f78e53..b04a2bdfbb 100644
--- a/src/math_extra.h
+++ b/src/math_extra.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/math_special.h b/src/math_special.h
index 98d489f251..10f41dba0d 100644
--- a/src/math_special.h
+++ b/src/math_special.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/memory.cpp b/src/memory.cpp
index 2a053e3dbd..c2d8163ece 100644
--- a/src/memory.cpp
+++ b/src/memory.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/memory.h b/src/memory.h
index b680821d0d..21832ccebf 100644
--- a/src/memory.h
+++ b/src/memory.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/min.cpp b/src/min.cpp
index 1adb88184a..ecdd7b58b2 100644
--- a/src/min.cpp
+++ b/src/min.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/min.h b/src/min.h
index 169e7fb7e8..a9ddc03950 100644
--- a/src/min.h
+++ b/src/min.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/min_cg.cpp b/src/min_cg.cpp
index 1c7ab8b8d5..782ab04c44 100644
--- a/src/min_cg.cpp
+++ b/src/min_cg.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/min_cg.h b/src/min_cg.h
index f203c0fbd6..9e543daddb 100644
--- a/src/min_cg.h
+++ b/src/min_cg.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/min_fire.cpp b/src/min_fire.cpp
index 8999d2a4a6..c7b8503800 100644
--- a/src/min_fire.cpp
+++ b/src/min_fire.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/min_fire.h b/src/min_fire.h
index c415ec8fb9..39f9636a2b 100644
--- a/src/min_fire.h
+++ b/src/min_fire.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/min_fire_old.cpp b/src/min_fire_old.cpp
index 40fc11de66..daa269d8b8 100644
--- a/src/min_fire_old.cpp
+++ b/src/min_fire_old.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/min_fire_old.h b/src/min_fire_old.h
index 0d9d7ee2ec..f5eba75003 100644
--- a/src/min_fire_old.h
+++ b/src/min_fire_old.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/min_hftn.cpp b/src/min_hftn.cpp
index d49821bedd..19adb345c0 100644
--- a/src/min_hftn.cpp
+++ b/src/min_hftn.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/min_hftn.h b/src/min_hftn.h
index 360f52a03d..f7bf087cd7 100644
--- a/src/min_hftn.h
+++ b/src/min_hftn.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/min_linesearch.cpp b/src/min_linesearch.cpp
index 2e7066daed..8ce927bea3 100644
--- a/src/min_linesearch.cpp
+++ b/src/min_linesearch.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/min_linesearch.h b/src/min_linesearch.h
index ff8a24fab0..c9c0b1c158 100644
--- a/src/min_linesearch.h
+++ b/src/min_linesearch.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/min_quickmin.cpp b/src/min_quickmin.cpp
index 3191cb1429..99d95be57d 100644
--- a/src/min_quickmin.cpp
+++ b/src/min_quickmin.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/min_quickmin.h b/src/min_quickmin.h
index d1b415313b..417fb6f9d2 100644
--- a/src/min_quickmin.h
+++ b/src/min_quickmin.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/min_sd.cpp b/src/min_sd.cpp
index eed6793b63..f8e9c44794 100644
--- a/src/min_sd.cpp
+++ b/src/min_sd.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/min_sd.h b/src/min_sd.h
index 39d2c5f529..973efa36bd 100644
--- a/src/min_sd.h
+++ b/src/min_sd.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/minimize.cpp b/src/minimize.cpp
index e9c6ec25b3..341297dc23 100644
--- a/src/minimize.cpp
+++ b/src/minimize.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/minimize.h b/src/minimize.h
index 5fbcb8d61e..8cfb3f66b6 100644
--- a/src/minimize.h
+++ b/src/minimize.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/modify.cpp b/src/modify.cpp
index 90b911b9ab..53f24b6ea8 100644
--- a/src/modify.cpp
+++ b/src/modify.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/modify.h b/src/modify.h
index 820b957033..994f8ad724 100644
--- a/src/modify.h
+++ b/src/modify.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/molecule.cpp b/src/molecule.cpp
index 89dd213e65..935048211c 100644
--- a/src/molecule.cpp
+++ b/src/molecule.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/molecule.h b/src/molecule.h
index 69106e5a34..d9769b9fba 100644
--- a/src/molecule.h
+++ b/src/molecule.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/mpiio.h b/src/mpiio.h
index db5fa0847f..923aff0bbe 100644
--- a/src/mpiio.h
+++ b/src/mpiio.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/my_page.cpp b/src/my_page.cpp
index b407e279a9..94412aee0b 100644
--- a/src/my_page.cpp
+++ b/src/my_page.cpp
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/my_page.h b/src/my_page.h
index fcb7b63cff..6c06abd71e 100644
--- a/src/my_page.h
+++ b/src/my_page.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/my_pool_chunk.cpp b/src/my_pool_chunk.cpp
index 74d2d037e0..4ec8ea60bb 100644
--- a/src/my_pool_chunk.cpp
+++ b/src/my_pool_chunk.cpp
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/my_pool_chunk.h b/src/my_pool_chunk.h
index ba71d6ac55..fa0a4e2506 100644
--- a/src/my_pool_chunk.h
+++ b/src/my_pool_chunk.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/nbin.cpp b/src/nbin.cpp
index 89c0cfc851..6a0c98e603 100644
--- a/src/nbin.cpp
+++ b/src/nbin.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/nbin.h b/src/nbin.h
index 73100d2c34..72e9b6fadb 100644
--- a/src/nbin.h
+++ b/src/nbin.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/nbin_multi.cpp b/src/nbin_multi.cpp
index f5e79bcda6..24edfcb03b 100644
--- a/src/nbin_multi.cpp
+++ b/src/nbin_multi.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/nbin_multi.h b/src/nbin_multi.h
index 057acc72eb..087dc980a5 100644
--- a/src/nbin_multi.h
+++ b/src/nbin_multi.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/nbin_standard.cpp b/src/nbin_standard.cpp
index aa2a9f6686..eec17ae29a 100644
--- a/src/nbin_standard.cpp
+++ b/src/nbin_standard.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/nbin_standard.h b/src/nbin_standard.h
index cb5e19517b..9e9e7f7df4 100644
--- a/src/nbin_standard.h
+++ b/src/nbin_standard.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/neigh_list.cpp b/src/neigh_list.cpp
index dc76b242e9..44b6d4c005 100644
--- a/src/neigh_list.cpp
+++ b/src/neigh_list.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/neigh_list.h b/src/neigh_list.h
index abd9b8205e..ecef2b61f8 100644
--- a/src/neigh_list.h
+++ b/src/neigh_list.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/neigh_request.cpp b/src/neigh_request.cpp
index f859ca0fd4..55da0c8bd6 100644
--- a/src/neigh_request.cpp
+++ b/src/neigh_request.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/neigh_request.h b/src/neigh_request.h
index 71c5987dbe..b52ee01dfc 100644
--- a/src/neigh_request.h
+++ b/src/neigh_request.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index 560392ae6d..8aa1fdfcd9 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/neighbor.h b/src/neighbor.h
index 3492693766..6a5aaad11a 100644
--- a/src/neighbor.h
+++ b/src/neighbor.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair.cpp b/src/npair.cpp
index 24dde8c741..c1615411c0 100644
--- a/src/npair.cpp
+++ b/src/npair.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair.h b/src/npair.h
index 9e7384ade3..3eeb1d48f4 100644
--- a/src/npair.h
+++ b/src/npair.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_copy.cpp b/src/npair_copy.cpp
index 38a36d0ba5..84eb2c13aa 100644
--- a/src/npair_copy.cpp
+++ b/src/npair_copy.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_copy.h b/src/npair_copy.h
index d696206186..7371494616 100644
--- a/src/npair_copy.h
+++ b/src/npair_copy.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_full_bin.cpp b/src/npair_full_bin.cpp
index 64404ccf8d..152033cdc1 100644
--- a/src/npair_full_bin.cpp
+++ b/src/npair_full_bin.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_full_bin.h b/src/npair_full_bin.h
index 465bb82786..7ee37c8ec5 100644
--- a/src/npair_full_bin.h
+++ b/src/npair_full_bin.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_full_bin_atomonly.cpp b/src/npair_full_bin_atomonly.cpp
index aa7a91dbbe..825b25fe56 100644
--- a/src/npair_full_bin_atomonly.cpp
+++ b/src/npair_full_bin_atomonly.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_full_bin_atomonly.h b/src/npair_full_bin_atomonly.h
index ffb979743d..b30d0433e0 100644
--- a/src/npair_full_bin_atomonly.h
+++ b/src/npair_full_bin_atomonly.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_full_bin_ghost.cpp b/src/npair_full_bin_ghost.cpp
index e051a1d75a..fc2f325c48 100644
--- a/src/npair_full_bin_ghost.cpp
+++ b/src/npair_full_bin_ghost.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_full_bin_ghost.h b/src/npair_full_bin_ghost.h
index 9c2e3d2155..7fedb1e0c5 100644
--- a/src/npair_full_bin_ghost.h
+++ b/src/npair_full_bin_ghost.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_full_multi.cpp b/src/npair_full_multi.cpp
index 34b7a7bfa8..5df1c5b200 100644
--- a/src/npair_full_multi.cpp
+++ b/src/npair_full_multi.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_full_multi.h b/src/npair_full_multi.h
index 942f9e47c9..c3c707a91d 100644
--- a/src/npair_full_multi.h
+++ b/src/npair_full_multi.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_full_multi_old.cpp b/src/npair_full_multi_old.cpp
index 7b89f35268..2d529627f2 100644
--- a/src/npair_full_multi_old.cpp
+++ b/src/npair_full_multi_old.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_full_multi_old.h b/src/npair_full_multi_old.h
index 6697f3163b..cb78cf3d76 100644
--- a/src/npair_full_multi_old.h
+++ b/src/npair_full_multi_old.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_full_nsq.cpp b/src/npair_full_nsq.cpp
index c6427366f4..6743961d38 100644
--- a/src/npair_full_nsq.cpp
+++ b/src/npair_full_nsq.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_full_nsq.h b/src/npair_full_nsq.h
index 78cef5fac3..0f6665826d 100644
--- a/src/npair_full_nsq.h
+++ b/src/npair_full_nsq.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_full_nsq_ghost.cpp b/src/npair_full_nsq_ghost.cpp
index 9550ae54f3..1ea118bc85 100644
--- a/src/npair_full_nsq_ghost.cpp
+++ b/src/npair_full_nsq_ghost.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_full_nsq_ghost.h b/src/npair_full_nsq_ghost.h
index 9b97579e74..0e26d8c5df 100644
--- a/src/npair_full_nsq_ghost.h
+++ b/src/npair_full_nsq_ghost.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_bin_atomonly_newton.cpp b/src/npair_half_bin_atomonly_newton.cpp
index db84d38f6e..d69dba4643 100644
--- a/src/npair_half_bin_atomonly_newton.cpp
+++ b/src/npair_half_bin_atomonly_newton.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_bin_atomonly_newton.h b/src/npair_half_bin_atomonly_newton.h
index 2033710601..b17f7608fc 100644
--- a/src/npair_half_bin_atomonly_newton.h
+++ b/src/npair_half_bin_atomonly_newton.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_bin_newtoff.cpp b/src/npair_half_bin_newtoff.cpp
index 00318b2aa7..240d6e4909 100644
--- a/src/npair_half_bin_newtoff.cpp
+++ b/src/npair_half_bin_newtoff.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_bin_newtoff.h b/src/npair_half_bin_newtoff.h
index e4d56b79b1..ce551b1b95 100644
--- a/src/npair_half_bin_newtoff.h
+++ b/src/npair_half_bin_newtoff.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_bin_newtoff_ghost.cpp b/src/npair_half_bin_newtoff_ghost.cpp
index b85e3328e1..6672e8fd5b 100644
--- a/src/npair_half_bin_newtoff_ghost.cpp
+++ b/src/npair_half_bin_newtoff_ghost.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_bin_newtoff_ghost.h b/src/npair_half_bin_newtoff_ghost.h
index e6ae0b216c..c581ba86fe 100644
--- a/src/npair_half_bin_newtoff_ghost.h
+++ b/src/npair_half_bin_newtoff_ghost.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_bin_newton.cpp b/src/npair_half_bin_newton.cpp
index d07ebf01f9..201b1d2e27 100644
--- a/src/npair_half_bin_newton.cpp
+++ b/src/npair_half_bin_newton.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_bin_newton.h b/src/npair_half_bin_newton.h
index faf8c90af6..bbb4f825a0 100644
--- a/src/npair_half_bin_newton.h
+++ b/src/npair_half_bin_newton.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_bin_newton_tri.cpp b/src/npair_half_bin_newton_tri.cpp
index ef2e48a417..88ef993a41 100644
--- a/src/npair_half_bin_newton_tri.cpp
+++ b/src/npair_half_bin_newton_tri.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_bin_newton_tri.h b/src/npair_half_bin_newton_tri.h
index 2e733b6ad1..fbc3703f64 100644
--- a/src/npair_half_bin_newton_tri.h
+++ b/src/npair_half_bin_newton_tri.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_multi_newtoff.cpp b/src/npair_half_multi_newtoff.cpp
index cef28f4cb4..5cacd8015d 100644
--- a/src/npair_half_multi_newtoff.cpp
+++ b/src/npair_half_multi_newtoff.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_multi_newtoff.h b/src/npair_half_multi_newtoff.h
index ccb8763eac..cfb3ba9e60 100644
--- a/src/npair_half_multi_newtoff.h
+++ b/src/npair_half_multi_newtoff.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_multi_newton.cpp b/src/npair_half_multi_newton.cpp
index 3ee4ce5fde..dad42ffb7f 100644
--- a/src/npair_half_multi_newton.cpp
+++ b/src/npair_half_multi_newton.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_multi_newton.h b/src/npair_half_multi_newton.h
index 315ddde617..98552db81a 100644
--- a/src/npair_half_multi_newton.h
+++ b/src/npair_half_multi_newton.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_multi_newton_tri.cpp b/src/npair_half_multi_newton_tri.cpp
index 4a8bb8e19f..9bebfe71e2 100644
--- a/src/npair_half_multi_newton_tri.cpp
+++ b/src/npair_half_multi_newton_tri.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_multi_newton_tri.h b/src/npair_half_multi_newton_tri.h
index b16a2a66b6..a26087465f 100644
--- a/src/npair_half_multi_newton_tri.h
+++ b/src/npair_half_multi_newton_tri.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_multi_old_newtoff.cpp b/src/npair_half_multi_old_newtoff.cpp
index eb6c7d9069..69c9543838 100644
--- a/src/npair_half_multi_old_newtoff.cpp
+++ b/src/npair_half_multi_old_newtoff.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_multi_old_newtoff.h b/src/npair_half_multi_old_newtoff.h
index fc6f50557b..d81d2d685a 100644
--- a/src/npair_half_multi_old_newtoff.h
+++ b/src/npair_half_multi_old_newtoff.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_multi_old_newton.cpp b/src/npair_half_multi_old_newton.cpp
index 9708b3e879..e9556d50ff 100644
--- a/src/npair_half_multi_old_newton.cpp
+++ b/src/npair_half_multi_old_newton.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_multi_old_newton.h b/src/npair_half_multi_old_newton.h
index e8ca998c25..1b8bff5080 100644
--- a/src/npair_half_multi_old_newton.h
+++ b/src/npair_half_multi_old_newton.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_multi_old_newton_tri.cpp b/src/npair_half_multi_old_newton_tri.cpp
index 683cc5f53c..fbb9a8e504 100644
--- a/src/npair_half_multi_old_newton_tri.cpp
+++ b/src/npair_half_multi_old_newton_tri.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_multi_old_newton_tri.h b/src/npair_half_multi_old_newton_tri.h
index b6d884a708..bb15724074 100644
--- a/src/npair_half_multi_old_newton_tri.h
+++ b/src/npair_half_multi_old_newton_tri.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_nsq_newtoff.cpp b/src/npair_half_nsq_newtoff.cpp
index affcdcf39f..c08147cc06 100644
--- a/src/npair_half_nsq_newtoff.cpp
+++ b/src/npair_half_nsq_newtoff.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_nsq_newtoff.h b/src/npair_half_nsq_newtoff.h
index 348b4fd4fc..157d9c3835 100644
--- a/src/npair_half_nsq_newtoff.h
+++ b/src/npair_half_nsq_newtoff.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_nsq_newtoff_ghost.cpp b/src/npair_half_nsq_newtoff_ghost.cpp
index eebee1208b..cef9d5203c 100644
--- a/src/npair_half_nsq_newtoff_ghost.cpp
+++ b/src/npair_half_nsq_newtoff_ghost.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_nsq_newtoff_ghost.h b/src/npair_half_nsq_newtoff_ghost.h
index db2045f512..86f3f9e36f 100644
--- a/src/npair_half_nsq_newtoff_ghost.h
+++ b/src/npair_half_nsq_newtoff_ghost.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_nsq_newton.cpp b/src/npair_half_nsq_newton.cpp
index 5263903657..e5f3138f0a 100644
--- a/src/npair_half_nsq_newton.cpp
+++ b/src/npair_half_nsq_newton.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_nsq_newton.h b/src/npair_half_nsq_newton.h
index befa527ada..8f6952ff01 100644
--- a/src/npair_half_nsq_newton.h
+++ b/src/npair_half_nsq_newton.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_respa_bin_newtoff.cpp b/src/npair_half_respa_bin_newtoff.cpp
index b0fb7cb097..11d9e916e7 100644
--- a/src/npair_half_respa_bin_newtoff.cpp
+++ b/src/npair_half_respa_bin_newtoff.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_respa_bin_newtoff.h b/src/npair_half_respa_bin_newtoff.h
index c0ca235deb..a6d8b10de0 100644
--- a/src/npair_half_respa_bin_newtoff.h
+++ b/src/npair_half_respa_bin_newtoff.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_respa_bin_newton.cpp b/src/npair_half_respa_bin_newton.cpp
index 0bb6756497..6f829660bd 100644
--- a/src/npair_half_respa_bin_newton.cpp
+++ b/src/npair_half_respa_bin_newton.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_respa_bin_newton.h b/src/npair_half_respa_bin_newton.h
index fd25f1c537..2cd68446a8 100644
--- a/src/npair_half_respa_bin_newton.h
+++ b/src/npair_half_respa_bin_newton.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_respa_bin_newton_tri.cpp b/src/npair_half_respa_bin_newton_tri.cpp
index c6c569d794..b2749bd7a7 100644
--- a/src/npair_half_respa_bin_newton_tri.cpp
+++ b/src/npair_half_respa_bin_newton_tri.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_respa_bin_newton_tri.h b/src/npair_half_respa_bin_newton_tri.h
index f0af474444..68289c2d37 100644
--- a/src/npair_half_respa_bin_newton_tri.h
+++ b/src/npair_half_respa_bin_newton_tri.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_respa_nsq_newtoff.cpp b/src/npair_half_respa_nsq_newtoff.cpp
index ff512be7d9..7bbd9dbece 100644
--- a/src/npair_half_respa_nsq_newtoff.cpp
+++ b/src/npair_half_respa_nsq_newtoff.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_respa_nsq_newtoff.h b/src/npair_half_respa_nsq_newtoff.h
index e1ab752d35..e0f3ae8380 100644
--- a/src/npair_half_respa_nsq_newtoff.h
+++ b/src/npair_half_respa_nsq_newtoff.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_respa_nsq_newton.cpp b/src/npair_half_respa_nsq_newton.cpp
index 941ce41159..77d6af141f 100644
--- a/src/npair_half_respa_nsq_newton.cpp
+++ b/src/npair_half_respa_nsq_newton.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_respa_nsq_newton.h b/src/npair_half_respa_nsq_newton.h
index 7b13e5356e..e5233f5e9d 100644
--- a/src/npair_half_respa_nsq_newton.h
+++ b/src/npair_half_respa_nsq_newton.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_size_bin_newtoff.cpp b/src/npair_half_size_bin_newtoff.cpp
index de063c1eb9..b4842337ca 100644
--- a/src/npair_half_size_bin_newtoff.cpp
+++ b/src/npair_half_size_bin_newtoff.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_size_bin_newtoff.h b/src/npair_half_size_bin_newtoff.h
index 6dd8914ed7..ac68f699ca 100644
--- a/src/npair_half_size_bin_newtoff.h
+++ b/src/npair_half_size_bin_newtoff.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_size_bin_newton.cpp b/src/npair_half_size_bin_newton.cpp
index fbf5ce14d4..11ac30ed30 100644
--- a/src/npair_half_size_bin_newton.cpp
+++ b/src/npair_half_size_bin_newton.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_size_bin_newton.h b/src/npair_half_size_bin_newton.h
index 65bbf1b5bf..de11284a8a 100644
--- a/src/npair_half_size_bin_newton.h
+++ b/src/npair_half_size_bin_newton.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_size_bin_newton_tri.cpp b/src/npair_half_size_bin_newton_tri.cpp
index 15728a596a..47bb9d01e1 100644
--- a/src/npair_half_size_bin_newton_tri.cpp
+++ b/src/npair_half_size_bin_newton_tri.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_size_bin_newton_tri.h b/src/npair_half_size_bin_newton_tri.h
index 86e100406a..ad35b7ac36 100644
--- a/src/npair_half_size_bin_newton_tri.h
+++ b/src/npair_half_size_bin_newton_tri.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_size_multi_newtoff.cpp b/src/npair_half_size_multi_newtoff.cpp
index ecb70cd6c4..0c22a49ed0 100644
--- a/src/npair_half_size_multi_newtoff.cpp
+++ b/src/npair_half_size_multi_newtoff.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_size_multi_newtoff.h b/src/npair_half_size_multi_newtoff.h
index 06347bf462..89ca0eae4e 100644
--- a/src/npair_half_size_multi_newtoff.h
+++ b/src/npair_half_size_multi_newtoff.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_size_multi_newton.cpp b/src/npair_half_size_multi_newton.cpp
index ee100596bc..ff9df7e2cf 100644
--- a/src/npair_half_size_multi_newton.cpp
+++ b/src/npair_half_size_multi_newton.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_size_multi_newton.h b/src/npair_half_size_multi_newton.h
index dc9f3ebdbf..2f892e37ee 100644
--- a/src/npair_half_size_multi_newton.h
+++ b/src/npair_half_size_multi_newton.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_size_multi_newton_tri.cpp b/src/npair_half_size_multi_newton_tri.cpp
index 9a170948b9..5d8a0f05ef 100644
--- a/src/npair_half_size_multi_newton_tri.cpp
+++ b/src/npair_half_size_multi_newton_tri.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_size_multi_newton_tri.h b/src/npair_half_size_multi_newton_tri.h
index 7d9c24d604..70563147dc 100644
--- a/src/npair_half_size_multi_newton_tri.h
+++ b/src/npair_half_size_multi_newton_tri.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_size_multi_old_newtoff.cpp b/src/npair_half_size_multi_old_newtoff.cpp
index 4f8e4a8078..158ddc0f10 100644
--- a/src/npair_half_size_multi_old_newtoff.cpp
+++ b/src/npair_half_size_multi_old_newtoff.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_size_multi_old_newtoff.h b/src/npair_half_size_multi_old_newtoff.h
index eaaa3f6cba..051d5d47de 100644
--- a/src/npair_half_size_multi_old_newtoff.h
+++ b/src/npair_half_size_multi_old_newtoff.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_size_multi_old_newton.cpp b/src/npair_half_size_multi_old_newton.cpp
index 753c8c7d44..cbb75f568d 100644
--- a/src/npair_half_size_multi_old_newton.cpp
+++ b/src/npair_half_size_multi_old_newton.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_size_multi_old_newton.h b/src/npair_half_size_multi_old_newton.h
index 408b4bdb69..082e752e80 100644
--- a/src/npair_half_size_multi_old_newton.h
+++ b/src/npair_half_size_multi_old_newton.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_size_multi_old_newton_tri.cpp b/src/npair_half_size_multi_old_newton_tri.cpp
index ee7a11a36e..ea3f271956 100644
--- a/src/npair_half_size_multi_old_newton_tri.cpp
+++ b/src/npair_half_size_multi_old_newton_tri.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_size_multi_old_newton_tri.h b/src/npair_half_size_multi_old_newton_tri.h
index 828c2ab7f1..354832e07d 100644
--- a/src/npair_half_size_multi_old_newton_tri.h
+++ b/src/npair_half_size_multi_old_newton_tri.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_size_nsq_newtoff.cpp b/src/npair_half_size_nsq_newtoff.cpp
index 9ace347901..f34c9e6323 100644
--- a/src/npair_half_size_nsq_newtoff.cpp
+++ b/src/npair_half_size_nsq_newtoff.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_size_nsq_newtoff.h b/src/npair_half_size_nsq_newtoff.h
index d0777b16c9..d84d7d62dd 100644
--- a/src/npair_half_size_nsq_newtoff.h
+++ b/src/npair_half_size_nsq_newtoff.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_size_nsq_newton.cpp b/src/npair_half_size_nsq_newton.cpp
index 05409a0bab..8b596e6968 100644
--- a/src/npair_half_size_nsq_newton.cpp
+++ b/src/npair_half_size_nsq_newton.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_half_size_nsq_newton.h b/src/npair_half_size_nsq_newton.h
index 0f058cecb5..d55785bd72 100644
--- a/src/npair_half_size_nsq_newton.h
+++ b/src/npair_half_size_nsq_newton.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_halffull_newtoff.cpp b/src/npair_halffull_newtoff.cpp
index 57c121b933..a5f0e1624a 100644
--- a/src/npair_halffull_newtoff.cpp
+++ b/src/npair_halffull_newtoff.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_halffull_newtoff.h b/src/npair_halffull_newtoff.h
index 3254006e2f..d2b42f2370 100644
--- a/src/npair_halffull_newtoff.h
+++ b/src/npair_halffull_newtoff.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_halffull_newton.cpp b/src/npair_halffull_newton.cpp
index d9ba02d5b0..3232b79db1 100644
--- a/src/npair_halffull_newton.cpp
+++ b/src/npair_halffull_newton.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_halffull_newton.h b/src/npair_halffull_newton.h
index 736985466a..3a9462f8b4 100644
--- a/src/npair_halffull_newton.h
+++ b/src/npair_halffull_newton.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_skip.cpp b/src/npair_skip.cpp
index 4ef0573dbb..b901611518 100644
--- a/src/npair_skip.cpp
+++ b/src/npair_skip.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_skip.h b/src/npair_skip.h
index 03e912fcc4..4e85174730 100644
--- a/src/npair_skip.h
+++ b/src/npair_skip.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_skip_respa.cpp b/src/npair_skip_respa.cpp
index 373fe3f8db..022c0d5f60 100644
--- a/src/npair_skip_respa.cpp
+++ b/src/npair_skip_respa.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_skip_respa.h b/src/npair_skip_respa.h
index 4d03f33462..822fcc290b 100644
--- a/src/npair_skip_respa.h
+++ b/src/npair_skip_respa.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_skip_size.cpp b/src/npair_skip_size.cpp
index b0134fd82c..22883b4e60 100644
--- a/src/npair_skip_size.cpp
+++ b/src/npair_skip_size.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_skip_size.h b/src/npair_skip_size.h
index 8cc993e2f3..9c2f23447b 100644
--- a/src/npair_skip_size.h
+++ b/src/npair_skip_size.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_skip_size_off2on.cpp b/src/npair_skip_size_off2on.cpp
index e48ca345ff..00538b68c1 100644
--- a/src/npair_skip_size_off2on.cpp
+++ b/src/npair_skip_size_off2on.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_skip_size_off2on.h b/src/npair_skip_size_off2on.h
index ee491700c2..faed76f6c3 100644
--- a/src/npair_skip_size_off2on.h
+++ b/src/npair_skip_size_off2on.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_skip_size_off2on_oneside.cpp b/src/npair_skip_size_off2on_oneside.cpp
index 1e4b4ac78d..eecf293755 100644
--- a/src/npair_skip_size_off2on_oneside.cpp
+++ b/src/npair_skip_size_off2on_oneside.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/npair_skip_size_off2on_oneside.h b/src/npair_skip_size_off2on_oneside.h
index 7e73b06892..48eccf7faf 100644
--- a/src/npair_skip_size_off2on_oneside.h
+++ b/src/npair_skip_size_off2on_oneside.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/nstencil.cpp b/src/nstencil.cpp
index 944c94f983..e89f014f29 100644
--- a/src/nstencil.cpp
+++ b/src/nstencil.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/nstencil.h b/src/nstencil.h
index ac48eb6316..6ae7f05dfb 100644
--- a/src/nstencil.h
+++ b/src/nstencil.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/nstencil_full_bin_2d.cpp b/src/nstencil_full_bin_2d.cpp
index 5c79f3ae8a..cbcdc6e797 100644
--- a/src/nstencil_full_bin_2d.cpp
+++ b/src/nstencil_full_bin_2d.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/nstencil_full_bin_2d.h b/src/nstencil_full_bin_2d.h
index d30dfac59f..c3cdbb3b9b 100644
--- a/src/nstencil_full_bin_2d.h
+++ b/src/nstencil_full_bin_2d.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/nstencil_full_bin_3d.cpp b/src/nstencil_full_bin_3d.cpp
index 837bf109f2..e305abc764 100644
--- a/src/nstencil_full_bin_3d.cpp
+++ b/src/nstencil_full_bin_3d.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/nstencil_full_bin_3d.h b/src/nstencil_full_bin_3d.h
index 1939bef184..73da08b840 100644
--- a/src/nstencil_full_bin_3d.h
+++ b/src/nstencil_full_bin_3d.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/nstencil_full_ghost_bin_2d.cpp b/src/nstencil_full_ghost_bin_2d.cpp
index 32c4440647..0429624cb1 100644
--- a/src/nstencil_full_ghost_bin_2d.cpp
+++ b/src/nstencil_full_ghost_bin_2d.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/nstencil_full_ghost_bin_2d.h b/src/nstencil_full_ghost_bin_2d.h
index 558d4af0ef..2907880c92 100644
--- a/src/nstencil_full_ghost_bin_2d.h
+++ b/src/nstencil_full_ghost_bin_2d.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/nstencil_full_ghost_bin_3d.cpp b/src/nstencil_full_ghost_bin_3d.cpp
index 3d43e35e04..866f391b90 100644
--- a/src/nstencil_full_ghost_bin_3d.cpp
+++ b/src/nstencil_full_ghost_bin_3d.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/nstencil_full_ghost_bin_3d.h b/src/nstencil_full_ghost_bin_3d.h
index 7a3479747b..5fea44f48e 100644
--- a/src/nstencil_full_ghost_bin_3d.h
+++ b/src/nstencil_full_ghost_bin_3d.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/nstencil_full_multi_2d.cpp b/src/nstencil_full_multi_2d.cpp
index d6e5fd2a9d..b49e245d25 100644
--- a/src/nstencil_full_multi_2d.cpp
+++ b/src/nstencil_full_multi_2d.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/nstencil_full_multi_2d.h b/src/nstencil_full_multi_2d.h
index 0ba95c9b02..6b9c98bd89 100644
--- a/src/nstencil_full_multi_2d.h
+++ b/src/nstencil_full_multi_2d.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/nstencil_full_multi_3d.cpp b/src/nstencil_full_multi_3d.cpp
index d48cf0c8d7..107e3e6d13 100644
--- a/src/nstencil_full_multi_3d.cpp
+++ b/src/nstencil_full_multi_3d.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/nstencil_full_multi_3d.h b/src/nstencil_full_multi_3d.h
index 4517ed72cb..e4d4691139 100644
--- a/src/nstencil_full_multi_3d.h
+++ b/src/nstencil_full_multi_3d.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/nstencil_full_multi_old_2d.cpp b/src/nstencil_full_multi_old_2d.cpp
index 3747e99699..80d7275279 100644
--- a/src/nstencil_full_multi_old_2d.cpp
+++ b/src/nstencil_full_multi_old_2d.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/nstencil_full_multi_old_2d.h b/src/nstencil_full_multi_old_2d.h
index ae5967fb9f..713a88d549 100644
--- a/src/nstencil_full_multi_old_2d.h
+++ b/src/nstencil_full_multi_old_2d.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/nstencil_full_multi_old_3d.cpp b/src/nstencil_full_multi_old_3d.cpp
index 04f10c5362..c733bc8e88 100644
--- a/src/nstencil_full_multi_old_3d.cpp
+++ b/src/nstencil_full_multi_old_3d.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/nstencil_full_multi_old_3d.h b/src/nstencil_full_multi_old_3d.h
index 2dcdcdf9f5..9ebaed6154 100644
--- a/src/nstencil_full_multi_old_3d.h
+++ b/src/nstencil_full_multi_old_3d.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/nstencil_half_bin_2d.cpp b/src/nstencil_half_bin_2d.cpp
index b1ad0237a7..c65095a3b0 100644
--- a/src/nstencil_half_bin_2d.cpp
+++ b/src/nstencil_half_bin_2d.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/nstencil_half_bin_2d.h b/src/nstencil_half_bin_2d.h
index 4ad4d356a2..506136b41d 100644
--- a/src/nstencil_half_bin_2d.h
+++ b/src/nstencil_half_bin_2d.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/nstencil_half_bin_2d_tri.cpp b/src/nstencil_half_bin_2d_tri.cpp
index 7b7ce962a2..06831730fd 100644
--- a/src/nstencil_half_bin_2d_tri.cpp
+++ b/src/nstencil_half_bin_2d_tri.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/nstencil_half_bin_2d_tri.h b/src/nstencil_half_bin_2d_tri.h
index 844f8100a9..2873b7d92f 100644
--- a/src/nstencil_half_bin_2d_tri.h
+++ b/src/nstencil_half_bin_2d_tri.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/nstencil_half_bin_3d.cpp b/src/nstencil_half_bin_3d.cpp
index 736bf151ee..90d8e45053 100644
--- a/src/nstencil_half_bin_3d.cpp
+++ b/src/nstencil_half_bin_3d.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/nstencil_half_bin_3d.h b/src/nstencil_half_bin_3d.h
index 0347e203b6..2b612a4a0a 100644
--- a/src/nstencil_half_bin_3d.h
+++ b/src/nstencil_half_bin_3d.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/nstencil_half_bin_3d_tri.cpp b/src/nstencil_half_bin_3d_tri.cpp
index a5376d0208..d066a24ee6 100644
--- a/src/nstencil_half_bin_3d_tri.cpp
+++ b/src/nstencil_half_bin_3d_tri.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/nstencil_half_bin_3d_tri.h b/src/nstencil_half_bin_3d_tri.h
index 2b0e3c9e10..ad24ab0a06 100644
--- a/src/nstencil_half_bin_3d_tri.h
+++ b/src/nstencil_half_bin_3d_tri.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/nstencil_half_multi_2d.cpp b/src/nstencil_half_multi_2d.cpp
index 81713e183d..e8e452d8fc 100644
--- a/src/nstencil_half_multi_2d.cpp
+++ b/src/nstencil_half_multi_2d.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/nstencil_half_multi_2d.h b/src/nstencil_half_multi_2d.h
index 11447c8952..a87f517b5b 100644
--- a/src/nstencil_half_multi_2d.h
+++ b/src/nstencil_half_multi_2d.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/nstencil_half_multi_2d_tri.cpp b/src/nstencil_half_multi_2d_tri.cpp
index d53c503fad..9a63331f18 100644
--- a/src/nstencil_half_multi_2d_tri.cpp
+++ b/src/nstencil_half_multi_2d_tri.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/nstencil_half_multi_2d_tri.h b/src/nstencil_half_multi_2d_tri.h
index 4e93e940a0..6067afbb50 100644
--- a/src/nstencil_half_multi_2d_tri.h
+++ b/src/nstencil_half_multi_2d_tri.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/nstencil_half_multi_3d.cpp b/src/nstencil_half_multi_3d.cpp
index ca4b4c4111..446f740617 100644
--- a/src/nstencil_half_multi_3d.cpp
+++ b/src/nstencil_half_multi_3d.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/nstencil_half_multi_3d.h b/src/nstencil_half_multi_3d.h
index 30c197e9e4..c9281cab19 100644
--- a/src/nstencil_half_multi_3d.h
+++ b/src/nstencil_half_multi_3d.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/nstencil_half_multi_3d_tri.cpp b/src/nstencil_half_multi_3d_tri.cpp
index 60df9199a2..4298353a86 100644
--- a/src/nstencil_half_multi_3d_tri.cpp
+++ b/src/nstencil_half_multi_3d_tri.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/nstencil_half_multi_3d_tri.h b/src/nstencil_half_multi_3d_tri.h
index 914be51825..9a55c10f1d 100644
--- a/src/nstencil_half_multi_3d_tri.h
+++ b/src/nstencil_half_multi_3d_tri.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/nstencil_half_multi_old_2d.cpp b/src/nstencil_half_multi_old_2d.cpp
index b4869b37f4..6bf9e5c5b1 100644
--- a/src/nstencil_half_multi_old_2d.cpp
+++ b/src/nstencil_half_multi_old_2d.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/nstencil_half_multi_old_2d.h b/src/nstencil_half_multi_old_2d.h
index 13f5579a7d..a3825bcb71 100644
--- a/src/nstencil_half_multi_old_2d.h
+++ b/src/nstencil_half_multi_old_2d.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/nstencil_half_multi_old_2d_tri.cpp b/src/nstencil_half_multi_old_2d_tri.cpp
index e6cf2d311e..1438aef843 100644
--- a/src/nstencil_half_multi_old_2d_tri.cpp
+++ b/src/nstencil_half_multi_old_2d_tri.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/nstencil_half_multi_old_2d_tri.h b/src/nstencil_half_multi_old_2d_tri.h
index 9701cbf449..a65eb21ff7 100644
--- a/src/nstencil_half_multi_old_2d_tri.h
+++ b/src/nstencil_half_multi_old_2d_tri.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/nstencil_half_multi_old_3d.cpp b/src/nstencil_half_multi_old_3d.cpp
index ada8c66610..99e72610f0 100644
--- a/src/nstencil_half_multi_old_3d.cpp
+++ b/src/nstencil_half_multi_old_3d.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/nstencil_half_multi_old_3d.h b/src/nstencil_half_multi_old_3d.h
index e47239ec4a..3b93d3cd6c 100644
--- a/src/nstencil_half_multi_old_3d.h
+++ b/src/nstencil_half_multi_old_3d.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/nstencil_half_multi_old_3d_tri.cpp b/src/nstencil_half_multi_old_3d_tri.cpp
index c58fe509ef..836eee6039 100644
--- a/src/nstencil_half_multi_old_3d_tri.cpp
+++ b/src/nstencil_half_multi_old_3d_tri.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/nstencil_half_multi_old_3d_tri.h b/src/nstencil_half_multi_old_3d_tri.h
index 53889e1392..89fc167959 100644
--- a/src/nstencil_half_multi_old_3d_tri.h
+++ b/src/nstencil_half_multi_old_3d_tri.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ntopo.cpp b/src/ntopo.cpp
index 68b251be0f..479c813f97 100644
--- a/src/ntopo.cpp
+++ b/src/ntopo.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ntopo.h b/src/ntopo.h
index c60d94d52d..4b3e022789 100644
--- a/src/ntopo.h
+++ b/src/ntopo.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ntopo_angle_all.cpp b/src/ntopo_angle_all.cpp
index 915cbb5cb3..a4b7ffd973 100644
--- a/src/ntopo_angle_all.cpp
+++ b/src/ntopo_angle_all.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ntopo_angle_all.h b/src/ntopo_angle_all.h
index 3c81d6907a..28c2a74cd6 100644
--- a/src/ntopo_angle_all.h
+++ b/src/ntopo_angle_all.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ntopo_angle_partial.cpp b/src/ntopo_angle_partial.cpp
index 5a09d15909..4b59dce86f 100644
--- a/src/ntopo_angle_partial.cpp
+++ b/src/ntopo_angle_partial.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ntopo_angle_partial.h b/src/ntopo_angle_partial.h
index 94d5ac09b1..8153fafa81 100644
--- a/src/ntopo_angle_partial.h
+++ b/src/ntopo_angle_partial.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ntopo_angle_template.cpp b/src/ntopo_angle_template.cpp
index ff0b499c9e..4ef188a2fc 100644
--- a/src/ntopo_angle_template.cpp
+++ b/src/ntopo_angle_template.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ntopo_angle_template.h b/src/ntopo_angle_template.h
index 60bb6d3109..777a2cfd9e 100644
--- a/src/ntopo_angle_template.h
+++ b/src/ntopo_angle_template.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ntopo_bond_all.cpp b/src/ntopo_bond_all.cpp
index b3cd3011a5..c52309f8cf 100644
--- a/src/ntopo_bond_all.cpp
+++ b/src/ntopo_bond_all.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ntopo_bond_all.h b/src/ntopo_bond_all.h
index 52a64da8b3..d8937bce01 100644
--- a/src/ntopo_bond_all.h
+++ b/src/ntopo_bond_all.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ntopo_bond_partial.cpp b/src/ntopo_bond_partial.cpp
index de6d0bf151..e020137f90 100644
--- a/src/ntopo_bond_partial.cpp
+++ b/src/ntopo_bond_partial.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ntopo_bond_partial.h b/src/ntopo_bond_partial.h
index f035143a2a..efe7009481 100644
--- a/src/ntopo_bond_partial.h
+++ b/src/ntopo_bond_partial.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ntopo_bond_template.cpp b/src/ntopo_bond_template.cpp
index e2cb4d87c5..263feb2a1d 100644
--- a/src/ntopo_bond_template.cpp
+++ b/src/ntopo_bond_template.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ntopo_bond_template.h b/src/ntopo_bond_template.h
index 6be277cbbc..3c3832818a 100644
--- a/src/ntopo_bond_template.h
+++ b/src/ntopo_bond_template.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ntopo_dihedral_all.cpp b/src/ntopo_dihedral_all.cpp
index e378e82d45..a281ac97df 100644
--- a/src/ntopo_dihedral_all.cpp
+++ b/src/ntopo_dihedral_all.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ntopo_dihedral_all.h b/src/ntopo_dihedral_all.h
index 420c3962b4..2416a0d638 100644
--- a/src/ntopo_dihedral_all.h
+++ b/src/ntopo_dihedral_all.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ntopo_dihedral_partial.cpp b/src/ntopo_dihedral_partial.cpp
index c8c94b45e5..04280c412e 100644
--- a/src/ntopo_dihedral_partial.cpp
+++ b/src/ntopo_dihedral_partial.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ntopo_dihedral_partial.h b/src/ntopo_dihedral_partial.h
index b0b540a86e..768d279dd7 100644
--- a/src/ntopo_dihedral_partial.h
+++ b/src/ntopo_dihedral_partial.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ntopo_dihedral_template.cpp b/src/ntopo_dihedral_template.cpp
index f7f7d7594a..5c92ae6bed 100644
--- a/src/ntopo_dihedral_template.cpp
+++ b/src/ntopo_dihedral_template.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ntopo_dihedral_template.h b/src/ntopo_dihedral_template.h
index 484635e6b7..003efebaad 100644
--- a/src/ntopo_dihedral_template.h
+++ b/src/ntopo_dihedral_template.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ntopo_improper_all.cpp b/src/ntopo_improper_all.cpp
index ec9aab9827..13229bd179 100644
--- a/src/ntopo_improper_all.cpp
+++ b/src/ntopo_improper_all.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ntopo_improper_all.h b/src/ntopo_improper_all.h
index dd4ba81587..5d4d1d3aa5 100644
--- a/src/ntopo_improper_all.h
+++ b/src/ntopo_improper_all.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ntopo_improper_partial.cpp b/src/ntopo_improper_partial.cpp
index be7f2531da..17dc507ccc 100644
--- a/src/ntopo_improper_partial.cpp
+++ b/src/ntopo_improper_partial.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ntopo_improper_partial.h b/src/ntopo_improper_partial.h
index e4e181d09f..fcf87643d7 100644
--- a/src/ntopo_improper_partial.h
+++ b/src/ntopo_improper_partial.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ntopo_improper_template.cpp b/src/ntopo_improper_template.cpp
index c714d6fef8..9be6cd1813 100644
--- a/src/ntopo_improper_template.cpp
+++ b/src/ntopo_improper_template.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/ntopo_improper_template.h b/src/ntopo_improper_template.h
index 1bdc0fe572..fe5bfeb512 100644
--- a/src/ntopo_improper_template.h
+++ b/src/ntopo_improper_template.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/omp_compat.h b/src/omp_compat.h
index f7c33cedb6..1d35ee34e5 100644
--- a/src/omp_compat.h
+++ b/src/omp_compat.h
@@ -2,7 +2,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2020) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/output.cpp b/src/output.cpp
index 8f09482be7..ae7627ccb0 100644
--- a/src/output.cpp
+++ b/src/output.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/output.h b/src/output.h
index c35d2728e5..509ca19e30 100644
--- a/src/output.h
+++ b/src/output.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/pack.h b/src/pack.h
index a3a4ddd90a..58284f83fa 100644
--- a/src/pack.h
+++ b/src/pack.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/pair.cpp b/src/pair.cpp
index 92e8070978..6ca1788601 100644
--- a/src/pair.cpp
+++ b/src/pair.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/pair.h b/src/pair.h
index 4763a225d2..8698b030b1 100644
--- a/src/pair.h
+++ b/src/pair.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/pair_born.cpp b/src/pair_born.cpp
index dd2292a4e7..7a76e5f547 100644
--- a/src/pair_born.cpp
+++ b/src/pair_born.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/pair_born.h b/src/pair_born.h
index 0c6bbb88d4..acfa3ccfc9 100644
--- a/src/pair_born.h
+++ b/src/pair_born.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/pair_buck.cpp b/src/pair_buck.cpp
index 8c6a4afd19..dcd4e5f079 100644
--- a/src/pair_buck.cpp
+++ b/src/pair_buck.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/pair_buck.h b/src/pair_buck.h
index 1df96e09e2..1fdaf1a0e5 100644
--- a/src/pair_buck.h
+++ b/src/pair_buck.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/pair_buck_coul_cut.cpp b/src/pair_buck_coul_cut.cpp
index 7926b01c91..4f85ccd430 100644
--- a/src/pair_buck_coul_cut.cpp
+++ b/src/pair_buck_coul_cut.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/pair_buck_coul_cut.h b/src/pair_buck_coul_cut.h
index 9460e89df7..b5f19def38 100644
--- a/src/pair_buck_coul_cut.h
+++ b/src/pair_buck_coul_cut.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/pair_coul_cut.cpp b/src/pair_coul_cut.cpp
index daca6374c5..9246e535fe 100644
--- a/src/pair_coul_cut.cpp
+++ b/src/pair_coul_cut.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/pair_coul_cut.h b/src/pair_coul_cut.h
index 2eb08e73b2..dc3a3df64f 100644
--- a/src/pair_coul_cut.h
+++ b/src/pair_coul_cut.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/pair_coul_debye.cpp b/src/pair_coul_debye.cpp
index 4320233569..0f375f6e00 100644
--- a/src/pair_coul_debye.cpp
+++ b/src/pair_coul_debye.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/pair_coul_debye.h b/src/pair_coul_debye.h
index f045849503..0f28efb46a 100644
--- a/src/pair_coul_debye.h
+++ b/src/pair_coul_debye.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/pair_coul_dsf.cpp b/src/pair_coul_dsf.cpp
index 9617cc1331..8e42cdadee 100644
--- a/src/pair_coul_dsf.cpp
+++ b/src/pair_coul_dsf.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/pair_coul_dsf.h b/src/pair_coul_dsf.h
index 8b562ecf02..7a1cfa10a1 100644
--- a/src/pair_coul_dsf.h
+++ b/src/pair_coul_dsf.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/pair_coul_wolf.cpp b/src/pair_coul_wolf.cpp
index 3d8ade8110..2bd3094a7c 100644
--- a/src/pair_coul_wolf.cpp
+++ b/src/pair_coul_wolf.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/pair_coul_wolf.h b/src/pair_coul_wolf.h
index 97fe0be429..afe3c0e1ef 100644
--- a/src/pair_coul_wolf.h
+++ b/src/pair_coul_wolf.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/pair_deprecated.cpp b/src/pair_deprecated.cpp
index cafb0ce7c0..eeb36d2171 100644
--- a/src/pair_deprecated.cpp
+++ b/src/pair_deprecated.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/pair_deprecated.h b/src/pair_deprecated.h
index 2af100ee74..3f6e72ab0f 100644
--- a/src/pair_deprecated.h
+++ b/src/pair_deprecated.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp
index f4043bcdf9..8fde026386 100644
--- a/src/pair_hybrid.cpp
+++ b/src/pair_hybrid.cpp
@@ -3,7 +3,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/pair_hybrid.h b/src/pair_hybrid.h
index 8667b04211..b18cd72261 100644
--- a/src/pair_hybrid.h
+++ b/src/pair_hybrid.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/pair_hybrid_overlay.cpp b/src/pair_hybrid_overlay.cpp
index e93473e3c9..12c84c3a71 100644
--- a/src/pair_hybrid_overlay.cpp
+++ b/src/pair_hybrid_overlay.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/pair_hybrid_overlay.h b/src/pair_hybrid_overlay.h
index 8debcb2056..ea0babbde5 100644
--- a/src/pair_hybrid_overlay.h
+++ b/src/pair_hybrid_overlay.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/pair_hybrid_scaled.cpp b/src/pair_hybrid_scaled.cpp
index 2c0c574f70..ceb6376ff3 100644
--- a/src/pair_hybrid_scaled.cpp
+++ b/src/pair_hybrid_scaled.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/pair_hybrid_scaled.h b/src/pair_hybrid_scaled.h
index 14d8ede71f..64fd938822 100644
--- a/src/pair_hybrid_scaled.h
+++ b/src/pair_hybrid_scaled.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/pair_lj_cut.cpp b/src/pair_lj_cut.cpp
index 73d46b26ce..fae308c57f 100644
--- a/src/pair_lj_cut.cpp
+++ b/src/pair_lj_cut.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/pair_lj_cut.h b/src/pair_lj_cut.h
index 3ab865650f..94480d9a4b 100644
--- a/src/pair_lj_cut.h
+++ b/src/pair_lj_cut.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/pair_lj_cut_coul_cut.cpp b/src/pair_lj_cut_coul_cut.cpp
index 264a31b2c6..bc5f5ed93e 100644
--- a/src/pair_lj_cut_coul_cut.cpp
+++ b/src/pair_lj_cut_coul_cut.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/pair_lj_cut_coul_cut.h b/src/pair_lj_cut_coul_cut.h
index 7ad725845a..b4e1bfb5c9 100644
--- a/src/pair_lj_cut_coul_cut.h
+++ b/src/pair_lj_cut_coul_cut.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/pair_lj_expand.cpp b/src/pair_lj_expand.cpp
index 9276e0804e..ea2801abb3 100644
--- a/src/pair_lj_expand.cpp
+++ b/src/pair_lj_expand.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/pair_lj_expand.h b/src/pair_lj_expand.h
index 84c1aafdd2..8a8ed1838b 100644
--- a/src/pair_lj_expand.h
+++ b/src/pair_lj_expand.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/pair_morse.cpp b/src/pair_morse.cpp
index 64c5339950..2332d7fa6c 100644
--- a/src/pair_morse.cpp
+++ b/src/pair_morse.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/pair_morse.h b/src/pair_morse.h
index 9a818c7d4e..43fece47bb 100644
--- a/src/pair_morse.h
+++ b/src/pair_morse.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/pair_soft.cpp b/src/pair_soft.cpp
index 5802cfaf19..66c4c1f9cd 100644
--- a/src/pair_soft.cpp
+++ b/src/pair_soft.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/pair_soft.h b/src/pair_soft.h
index 08ace01cbc..8fd1654609 100644
--- a/src/pair_soft.h
+++ b/src/pair_soft.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/pair_table.cpp b/src/pair_table.cpp
index 11bd986822..e8a7530d6b 100644
--- a/src/pair_table.cpp
+++ b/src/pair_table.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/pair_table.h b/src/pair_table.h
index 529a4a93e2..36c8d04b1f 100644
--- a/src/pair_table.h
+++ b/src/pair_table.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/pair_yukawa.cpp b/src/pair_yukawa.cpp
index e1190b614f..55a686e5f0 100644
--- a/src/pair_yukawa.cpp
+++ b/src/pair_yukawa.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/pair_yukawa.h b/src/pair_yukawa.h
index 64c7166331..5a2e282ef1 100644
--- a/src/pair_yukawa.h
+++ b/src/pair_yukawa.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/pair_zbl.cpp b/src/pair_zbl.cpp
index 292b3e8ad0..bbbeea18d7 100644
--- a/src/pair_zbl.cpp
+++ b/src/pair_zbl.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/pair_zbl.h b/src/pair_zbl.h
index f51e6ba93b..e0409c687b 100644
--- a/src/pair_zbl.h
+++ b/src/pair_zbl.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/pair_zbl_const.h b/src/pair_zbl_const.h
index 325c30034f..61f05174be 100644
--- a/src/pair_zbl_const.h
+++ b/src/pair_zbl_const.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/pair_zero.cpp b/src/pair_zero.cpp
index 83505edd35..a44d30d1a4 100644
--- a/src/pair_zero.cpp
+++ b/src/pair_zero.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/pair_zero.h b/src/pair_zero.h
index 03b6d096a1..6b0b5d05fd 100644
--- a/src/pair_zero.h
+++ b/src/pair_zero.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/platform.cpp b/src/platform.cpp
index 5f36392485..2d9c3aa6a8 100644
--- a/src/platform.cpp
+++ b/src/platform.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/platform.h b/src/platform.h
index 82835fb4dc..7a8dcea24e 100644
--- a/src/platform.h
+++ b/src/platform.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/pointers.h b/src/pointers.h
index 5f82872514..494daa8ffb 100644
--- a/src/pointers.h
+++ b/src/pointers.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/potential_file_reader.cpp b/src/potential_file_reader.cpp
index 8d190efdef..2c0b9a6a55 100644
--- a/src/potential_file_reader.cpp
+++ b/src/potential_file_reader.cpp
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/potential_file_reader.h b/src/potential_file_reader.h
index 466419b676..c07b4b83f6 100644
--- a/src/potential_file_reader.h
+++ b/src/potential_file_reader.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/procmap.cpp b/src/procmap.cpp
index 801a18c7a5..6fcea50315 100644
--- a/src/procmap.cpp
+++ b/src/procmap.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/procmap.h b/src/procmap.h
index df8b9431d3..06867837c6 100644
--- a/src/procmap.h
+++ b/src/procmap.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/random_mars.cpp b/src/random_mars.cpp
index a0eb24eed3..fc5418146a 100644
--- a/src/random_mars.cpp
+++ b/src/random_mars.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/random_mars.h b/src/random_mars.h
index 91fad5a2f3..0b89c18c72 100644
--- a/src/random_mars.h
+++ b/src/random_mars.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/random_park.cpp b/src/random_park.cpp
index 34f8396e44..f11515ff8c 100644
--- a/src/random_park.cpp
+++ b/src/random_park.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/random_park.h b/src/random_park.h
index 0abe2e4fd3..fa703e035e 100644
--- a/src/random_park.h
+++ b/src/random_park.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/rcb.cpp b/src/rcb.cpp
index ef326793cc..85a7c72f74 100644
--- a/src/rcb.cpp
+++ b/src/rcb.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/rcb.h b/src/rcb.h
index e6f187799a..34a33f6b52 100644
--- a/src/rcb.h
+++ b/src/rcb.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/read_data.cpp b/src/read_data.cpp
index bc19a7f2ad..d2cb8b2b25 100644
--- a/src/read_data.cpp
+++ b/src/read_data.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/read_data.h b/src/read_data.h
index 250cdf3178..4468b295f8 100644
--- a/src/read_data.h
+++ b/src/read_data.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/read_dump.cpp b/src/read_dump.cpp
index 8af19ee601..0d7376829d 100644
--- a/src/read_dump.cpp
+++ b/src/read_dump.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/read_dump.h b/src/read_dump.h
index 1a94cd1cd3..0f50a2bccf 100644
--- a/src/read_dump.h
+++ b/src/read_dump.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/read_restart.cpp b/src/read_restart.cpp
index ec44039334..9530c225a2 100644
--- a/src/read_restart.cpp
+++ b/src/read_restart.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/read_restart.h b/src/read_restart.h
index 65459fc0cb..573f49016a 100644
--- a/src/read_restart.h
+++ b/src/read_restart.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/reader.cpp b/src/reader.cpp
index 025445ca24..3caafc62f4 100644
--- a/src/reader.cpp
+++ b/src/reader.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/reader.h b/src/reader.h
index 753b6956f7..e8483b76cd 100644
--- a/src/reader.h
+++ b/src/reader.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/reader_native.cpp b/src/reader_native.cpp
index 911de417eb..e2bc74d64a 100644
--- a/src/reader_native.cpp
+++ b/src/reader_native.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/reader_native.h b/src/reader_native.h
index df8eede311..55a434ed14 100644
--- a/src/reader_native.h
+++ b/src/reader_native.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/reader_xyz.cpp b/src/reader_xyz.cpp
index 1f379bc0dd..eb959ec1a8 100644
--- a/src/reader_xyz.cpp
+++ b/src/reader_xyz.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/reader_xyz.h b/src/reader_xyz.h
index 5f943413b8..372c41baad 100644
--- a/src/reader_xyz.h
+++ b/src/reader_xyz.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/region.cpp b/src/region.cpp
index b533d45ea7..41927f90c4 100644
--- a/src/region.cpp
+++ b/src/region.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/region.h b/src/region.h
index b74d839049..f273485dce 100644
--- a/src/region.h
+++ b/src/region.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/region_block.cpp b/src/region_block.cpp
index 36dad4ce84..ceee5ded2e 100644
--- a/src/region_block.cpp
+++ b/src/region_block.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/region_block.h b/src/region_block.h
index c342bebc3d..a1078176e1 100644
--- a/src/region_block.h
+++ b/src/region_block.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/region_cone.cpp b/src/region_cone.cpp
index b838154034..117ca4ad8d 100644
--- a/src/region_cone.cpp
+++ b/src/region_cone.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/region_cone.h b/src/region_cone.h
index 7b1a1f7078..25fdcc9713 100644
--- a/src/region_cone.h
+++ b/src/region_cone.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/region_cylinder.cpp b/src/region_cylinder.cpp
index c37bcb4be0..877435c086 100644
--- a/src/region_cylinder.cpp
+++ b/src/region_cylinder.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/region_cylinder.h b/src/region_cylinder.h
index f9f1e3d4a5..816cbda3de 100644
--- a/src/region_cylinder.h
+++ b/src/region_cylinder.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/region_deprecated.cpp b/src/region_deprecated.cpp
index bc59d77259..00142b13ed 100644
--- a/src/region_deprecated.cpp
+++ b/src/region_deprecated.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/region_deprecated.h b/src/region_deprecated.h
index d2ef9cd1b7..218de907ea 100644
--- a/src/region_deprecated.h
+++ b/src/region_deprecated.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/region_ellipsoid.cpp b/src/region_ellipsoid.cpp
index 13b9736f5a..148904adde 100644
--- a/src/region_ellipsoid.cpp
+++ b/src/region_ellipsoid.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/region_ellipsoid.h b/src/region_ellipsoid.h
index 0b63e66133..033d30234f 100644
--- a/src/region_ellipsoid.h
+++ b/src/region_ellipsoid.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/region_intersect.cpp b/src/region_intersect.cpp
index 682dd269c0..64add5326b 100644
--- a/src/region_intersect.cpp
+++ b/src/region_intersect.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/region_intersect.h b/src/region_intersect.h
index b4084db633..57582ceabc 100644
--- a/src/region_intersect.h
+++ b/src/region_intersect.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/region_plane.cpp b/src/region_plane.cpp
index 2e99e4a0f9..86d834c41f 100644
--- a/src/region_plane.cpp
+++ b/src/region_plane.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/region_plane.h b/src/region_plane.h
index a1f19d151d..2025586a7c 100644
--- a/src/region_plane.h
+++ b/src/region_plane.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/region_prism.cpp b/src/region_prism.cpp
index 375bd5ddab..b94fe86e94 100644
--- a/src/region_prism.cpp
+++ b/src/region_prism.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/region_prism.h b/src/region_prism.h
index 8b92425c86..fd1e8b17b0 100644
--- a/src/region_prism.h
+++ b/src/region_prism.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/region_sphere.cpp b/src/region_sphere.cpp
index b2c844c986..a586a8d3a1 100644
--- a/src/region_sphere.cpp
+++ b/src/region_sphere.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/region_sphere.h b/src/region_sphere.h
index 09f5df386b..f0e0bd195c 100644
--- a/src/region_sphere.h
+++ b/src/region_sphere.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/region_union.cpp b/src/region_union.cpp
index f4b26ade4d..c9ed1fa430 100644
--- a/src/region_union.cpp
+++ b/src/region_union.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/region_union.h b/src/region_union.h
index 641eac09d4..970ba45132 100644
--- a/src/region_union.h
+++ b/src/region_union.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/replicate.cpp b/src/replicate.cpp
index 80edd7bcbc..2b8031e9b4 100644
--- a/src/replicate.cpp
+++ b/src/replicate.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/replicate.h b/src/replicate.h
index d120b18b98..8d71ba6584 100644
--- a/src/replicate.h
+++ b/src/replicate.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/rerun.cpp b/src/rerun.cpp
index f0048a3ce2..50088a9c2c 100644
--- a/src/rerun.cpp
+++ b/src/rerun.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/rerun.h b/src/rerun.h
index d6707078e8..d5f34a3daf 100644
--- a/src/rerun.h
+++ b/src/rerun.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/reset_atom_ids.cpp b/src/reset_atom_ids.cpp
index 5a6e5170bd..1faa9a8e7d 100644
--- a/src/reset_atom_ids.cpp
+++ b/src/reset_atom_ids.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/reset_atom_ids.h b/src/reset_atom_ids.h
index 6ba833e7a6..0da02a0ffc 100644
--- a/src/reset_atom_ids.h
+++ b/src/reset_atom_ids.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/reset_mol_ids.cpp b/src/reset_mol_ids.cpp
index 30a817433e..0a0f9dfa1a 100644
--- a/src/reset_mol_ids.cpp
+++ b/src/reset_mol_ids.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/reset_mol_ids.h b/src/reset_mol_ids.h
index fb0d507931..c25cb96726 100644
--- a/src/reset_mol_ids.h
+++ b/src/reset_mol_ids.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/respa.cpp b/src/respa.cpp
index 650b04e6d6..3e90a8baf9 100644
--- a/src/respa.cpp
+++ b/src/respa.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/respa.h b/src/respa.h
index 68df9c179b..a0d16c451a 100644
--- a/src/respa.h
+++ b/src/respa.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/run.cpp b/src/run.cpp
index a026580c83..5ceddea762 100644
--- a/src/run.cpp
+++ b/src/run.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/run.h b/src/run.h
index 48b99b226f..a4be485395 100644
--- a/src/run.h
+++ b/src/run.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/set.cpp b/src/set.cpp
index 2843281d78..6d0eb40c92 100644
--- a/src/set.cpp
+++ b/src/set.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/set.h b/src/set.h
index fee69a3c86..b00dfb9854 100644
--- a/src/set.h
+++ b/src/set.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/special.cpp b/src/special.cpp
index 4aa80bc443..d6b6a9d488 100644
--- a/src/special.cpp
+++ b/src/special.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/special.h b/src/special.h
index d4c8fc587b..5e6de2ffef 100644
--- a/src/special.h
+++ b/src/special.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/suffix.h b/src/suffix.h
index eaed5ffd4d..8df694157f 100644
--- a/src/suffix.h
+++ b/src/suffix.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/table_file_reader.cpp b/src/table_file_reader.cpp
index c3ff91d6a8..ab36036d6c 100644
--- a/src/table_file_reader.cpp
+++ b/src/table_file_reader.cpp
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/table_file_reader.h b/src/table_file_reader.h
index 51e10189ee..6ebb70dc19 100644
--- a/src/table_file_reader.h
+++ b/src/table_file_reader.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/tabular_function.cpp b/src/tabular_function.cpp
index 07df49729a..69265a61fd 100644
--- a/src/tabular_function.cpp
+++ b/src/tabular_function.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/tabular_function.h b/src/tabular_function.h
index 734424a8e6..05f75a31e4 100644
--- a/src/tabular_function.h
+++ b/src/tabular_function.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/text_file_reader.cpp b/src/text_file_reader.cpp
index 26124fb924..46a5fd33a9 100644
--- a/src/text_file_reader.cpp
+++ b/src/text_file_reader.cpp
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/text_file_reader.h b/src/text_file_reader.h
index e96387d423..a725a6f81b 100644
--- a/src/text_file_reader.h
+++ b/src/text_file_reader.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/thermo.cpp b/src/thermo.cpp
index c3cd5adcf5..763b868781 100644
--- a/src/thermo.cpp
+++ b/src/thermo.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/thermo.h b/src/thermo.h
index 903a103c52..eaec3eb9f8 100644
--- a/src/thermo.h
+++ b/src/thermo.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/timer.cpp b/src/timer.cpp
index 785d345512..23f060491e 100644
--- a/src/timer.cpp
+++ b/src/timer.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/timer.h b/src/timer.h
index a4b48716d5..5c100db1c0 100644
--- a/src/timer.h
+++ b/src/timer.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/tokenizer.cpp b/src/tokenizer.cpp
index 89c5b99dfb..00f0b0b761 100644
--- a/src/tokenizer.cpp
+++ b/src/tokenizer.cpp
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/tokenizer.h b/src/tokenizer.h
index b267e89b23..b5d9abf1f7 100644
--- a/src/tokenizer.h
+++ b/src/tokenizer.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/universe.cpp b/src/universe.cpp
index bd06300d12..e743816d92 100644
--- a/src/universe.cpp
+++ b/src/universe.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/universe.h b/src/universe.h
index faca04b398..8fd289ef65 100644
--- a/src/universe.h
+++ b/src/universe.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/update.cpp b/src/update.cpp
index 8b8dd3d49b..72cabfafa9 100644
--- a/src/update.cpp
+++ b/src/update.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/update.h b/src/update.h
index b88e70134c..7ed61ba296 100644
--- a/src/update.h
+++ b/src/update.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/utils.cpp b/src/utils.cpp
index df8f9c5dda..bac16b552f 100644
--- a/src/utils.cpp
+++ b/src/utils.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/utils.h b/src/utils.h
index 6726240d0d..902a008988 100644
--- a/src/utils.h
+++ b/src/utils.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/variable.cpp b/src/variable.cpp
index 5f47b719fd..2edb793bc1 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/variable.h b/src/variable.h
index 563ae0bb5a..73b59353a5 100644
--- a/src/variable.h
+++ b/src/variable.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/velocity.cpp b/src/velocity.cpp
index 34b8d5a700..0ecf7c3ca2 100644
--- a/src/velocity.cpp
+++ b/src/velocity.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/velocity.h b/src/velocity.h
index 669a0f947f..a2d42aef50 100644
--- a/src/velocity.h
+++ b/src/velocity.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/verlet.cpp b/src/verlet.cpp
index 15e1ab0800..0222a0d2a0 100644
--- a/src/verlet.cpp
+++ b/src/verlet.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/verlet.h b/src/verlet.h
index 98770f33f1..88bfd2fd58 100644
--- a/src/verlet.h
+++ b/src/verlet.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/write_coeff.cpp b/src/write_coeff.cpp
index f71cab0fdd..c92ffa6846 100644
--- a/src/write_coeff.cpp
+++ b/src/write_coeff.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/write_coeff.h b/src/write_coeff.h
index 55c88c8149..5c1414c8ed 100644
--- a/src/write_coeff.h
+++ b/src/write_coeff.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/write_data.cpp b/src/write_data.cpp
index c2c59fd046..d8afb23d3c 100644
--- a/src/write_data.cpp
+++ b/src/write_data.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/write_data.h b/src/write_data.h
index bd98a962a3..d094b3dbef 100644
--- a/src/write_data.h
+++ b/src/write_data.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/write_dump.cpp b/src/write_dump.cpp
index 2ce28f01e4..a61e706363 100644
--- a/src/write_dump.cpp
+++ b/src/write_dump.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/write_dump.h b/src/write_dump.h
index f8bbfefd13..a52da0d6ec 100644
--- a/src/write_dump.h
+++ b/src/write_dump.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/write_restart.cpp b/src/write_restart.cpp
index bd21f65a3f..8fbfe89921 100644
--- a/src/write_restart.cpp
+++ b/src/write_restart.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/write_restart.h b/src/write_restart.h
index e1146653a5..4209476547 100644
--- a/src/write_restart.h
+++ b/src/write_restart.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains

From 11224089579398e2dc1d5e99111eef9b8579a523 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 10 Jan 2023 18:18:26 -0500
Subject: [PATCH 216/488] dynamic cast whitespace

---
 src/ASPHERE/compute_erotate_asphere.cpp     |  6 +--
 src/ASPHERE/compute_temp_asphere.cpp        |  2 +-
 src/ASPHERE/fix_nh_asphere.cpp              |  2 +-
 src/ASPHERE/fix_nve_asphere.cpp             |  2 +-
 src/ASPHERE/fix_nve_asphere_noforce.cpp     |  2 +-
 src/ASPHERE/fix_nve_line.cpp                |  2 +-
 src/ASPHERE/fix_nve_tri.cpp                 |  2 +-
 src/ASPHERE/pair_gayberne.cpp               |  2 +-
 src/ASPHERE/pair_line_lj.cpp                |  2 +-
 src/ASPHERE/pair_tri_lj.cpp                 |  2 +-
 src/AWPMD/fix_nve_awpmd.cpp                 |  2 +-
 src/BOCS/fix_bocs.cpp                       |  6 +--
 src/BODY/compute_body_local.cpp             |  2 +-
 src/BODY/compute_temp_body.cpp              |  2 +-
 src/BODY/fix_nh_body.cpp                    |  2 +-
 src/BODY/fix_nve_body.cpp                   |  2 +-
 src/BODY/fix_wall_body_polygon.cpp          |  4 +-
 src/BODY/fix_wall_body_polyhedron.cpp       |  4 +-
 src/BODY/pair_body_nparticle.cpp            |  4 +-
 src/BODY/pair_body_rounded_polygon.cpp      |  4 +-
 src/BODY/pair_body_rounded_polyhedron.cpp   |  4 +-
 src/BROWNIAN/fix_brownian_asphere.cpp       |  7 +--
 src/BROWNIAN/fix_brownian_sphere.cpp        |  2 +-
 src/CG-DNA/fix_nve_dot.cpp                  |  2 +-
 src/CG-DNA/fix_nve_dotc_langevin.cpp        |  2 +-
 src/CG-DNA/pair_oxdna_excv.cpp              |  2 +-
 src/COLLOID/pair_brownian_poly.cpp          |  2 +-
 src/COLLOID/pair_lubricate.cpp              |  4 +-
 src/COLLOID/pair_lubricateU.cpp             |  2 +-
 src/COLLOID/pair_lubricateU_poly.cpp        |  2 +-
 src/COLLOID/pair_lubricate_poly.cpp         | 10 ++--
 src/COMPRESS/gz_file_writer.cpp             |  2 +-
 src/COMPRESS/zstd_file_writer.cpp           |  2 +-
 src/DIELECTRIC/msm_dielectric.cpp           |  2 +-
 src/DIELECTRIC/pppm_dielectric.cpp          |  2 +-
 src/DIELECTRIC/pppm_disp_dielectric.cpp     |  2 +-
 src/DIFFRACTION/fix_saed_vtk.cpp            |  2 +-
 src/DPD-REACT/fix_dpd_energy.cpp            |  4 +-
 src/DPD-REACT/fix_rx.cpp                    |  8 +--
 src/DPD-REACT/fix_shardlow.cpp              |  6 +--
 src/DRUDE/compute_temp_drude.cpp            |  2 +-
 src/DRUDE/fix_langevin_drude.cpp            |  2 +-
 src/DRUDE/fix_tgnh_drude.cpp                |  8 +--
 src/DRUDE/pair_coul_tt.cpp                  |  2 +-
 src/DRUDE/pair_lj_cut_thole_long.cpp        |  2 +-
 src/DRUDE/pair_thole.cpp                    |  2 +-
 src/EFF/compute_temp_deform_eff.cpp         |  2 +-
 src/EFF/fix_nve_eff.cpp                     |  2 +-
 src/EFF/fix_nvt_sllod_eff.cpp               |  2 +-
 src/EXTRA-COMPUTE/compute_hma.cpp           |  2 +-
 src/EXTRA-FIX/fix_addtorque.cpp             |  6 +--
 src/EXTRA-FIX/fix_drag.cpp                  |  6 +--
 src/EXTRA-FIX/fix_electron_stopping_fit.cpp |  4 +-
 src/EXTRA-FIX/fix_ffl.cpp                   |  8 +--
 src/EXTRA-FIX/fix_filter_corotate.cpp       |  6 +--
 src/EXTRA-FIX/fix_flow_gauss.cpp            |  6 +--
 src/EXTRA-FIX/fix_gld.cpp                   |  2 +-
 src/EXTRA-FIX/fix_gle.cpp                   |  8 +--
 src/EXTRA-FIX/fix_momentum_chunk.cpp        |  4 +-
 src/EXTRA-FIX/fix_npt_cauchy.cpp            |  6 +--
 src/EXTRA-FIX/fix_nvk.cpp                   |  2 +-
 src/EXTRA-FIX/fix_pafi.cpp                  |  8 +--
 src/EXTRA-FIX/fix_rhok.cpp                  |  6 +--
 src/EXTRA-FIX/fix_smd.cpp                   | 12 ++---
 src/EXTRA-FIX/fix_spring_rg.cpp             |  6 +--
 src/EXTRA-FIX/fix_ti_spring.cpp             |  6 +--
 src/EXTRA-FIX/fix_tmd.cpp                   |  2 +-
 src/EXTRA-FIX/fix_ttm.cpp                   |  6 +--
 src/EXTRA-FIX/fix_ttm_mod.cpp               |  6 +--
 src/EXTRA-FIX/fix_wall_ees.cpp              |  4 +-
 src/EXTRA-PAIR/pair_lj96_cut.cpp            |  6 +--
 src/EXTRA-PAIR/pair_lj_expand_coul_long.cpp |  6 +--
 src/EXTRA-PAIR/pair_mie_cut.cpp             |  6 +--
 src/FEP/fix_adapt_fep.cpp                   |  4 +-
 src/FEP/pair_lj_charmm_coul_long_soft.cpp   |  6 +--
 src/FEP/pair_lj_cut_coul_long_soft.cpp      |  6 +--
 src/FEP/pair_lj_cut_soft.cpp                |  6 +--
 src/GPU/fix_gpu.cpp                         |  6 +--
 src/GPU/fix_nve_asphere_gpu.cpp             |  2 +-
 src/GRANULAR/fix_freeze.cpp                 |  6 +--
 src/GRANULAR/fix_wall_gran.cpp              |  6 +--
 src/GRANULAR/pair_granular.cpp              |  4 +-
 src/INTEL/fix_nve_asphere_intel.cpp         |  2 +-
 src/INTEL/fix_nvt_sllod_intel.cpp           |  2 +-
 src/KIM/kim_interactions.cpp                |  2 +-
 src/KIM/kim_query.cpp                       |  2 +-
 src/KSPACE/pair_buck_long_coul_long.cpp     |  6 +--
 src/KSPACE/pair_lj_charmm_coul_long.cpp     |  6 +--
 src/KSPACE/pair_lj_charmmfsw_coul_long.cpp  |  6 +--
 src/KSPACE/pair_lj_cut_coul_long.cpp        |  6 +--
 src/KSPACE/pair_lj_long_coul_long.cpp       |  6 +--
 src/MACHDYN/pair_smd_tlsph.cpp              | 24 ++++-----
 src/MANIFOLD/fix_manifoldforce.cpp          |  6 +--
 src/MANYBODY/fix_qeq_comb.cpp               | 10 ++--
 src/MC/fix_bond_break.cpp                   |  2 +-
 src/MC/fix_bond_create.cpp                  |  2 +-
 src/MISC/fix_imd.cpp                        |  2 +-
 src/MOLECULE/fix_cmap.cpp                   |  6 +--
 src/OPENMP/fix_nh_asphere_omp.cpp           |  2 +-
 src/OPENMP/fix_nvt_sllod_omp.cpp            |  2 +-
 src/ORIENT/fix_orient_bcc.cpp               |  6 +--
 src/ORIENT/fix_orient_eco.cpp               |  6 +--
 src/ORIENT/fix_orient_fcc.cpp               |  6 +--
 src/QEQ/fix_qeq.cpp                         |  2 +-
 src/QEQ/fix_qeq_fire.cpp                    |  4 +-
 src/QTB/fix_qtb.cpp                         |  6 +--
 src/REACTION/fix_bond_react.cpp             |  2 +-
 src/REAXFF/compute_spec_atom.cpp            |  2 +-
 src/REAXFF/fix_qeq_reaxff.cpp               |  6 +--
 src/REAXFF/fix_reaxff_bonds.cpp             |  2 +-
 src/REAXFF/pair_reaxff.cpp                  |  4 +-
 src/REPLICA/compute_event_displace.cpp      |  2 +-
 src/REPLICA/hyper.cpp                       |  6 +--
 src/REPLICA/neb.cpp                         |  2 +-
 src/RIGID/compute_erotate_rigid.cpp         |  4 +-
 src/RIGID/compute_ke_rigid.cpp              |  4 +-
 src/RIGID/compute_rigid_local.cpp           |  2 +-
 src/RIGID/fix_rigid.cpp                     |  8 +--
 src/RIGID/fix_rigid_nh.cpp                  |  2 +-
 src/RIGID/fix_rigid_nh_small.cpp            |  2 +-
 src/RIGID/fix_rigid_small.cpp               |  8 +--
 src/RIGID/fix_shake.cpp                     |  8 +--
 src/SHOCK/fix_msst.cpp                      |  2 +-
 src/SPIN/compute_spin.cpp                   |  6 +--
 src/SPIN/fix_langevin_spin.cpp              |  4 +-
 src/SPIN/fix_nve_spin.cpp                   | 10 ++--
 src/SPIN/fix_precession_spin.cpp            |  6 +--
 src/SPIN/neb_spin.cpp                       |  2 +-
 src/SPIN/pair_spin.cpp                      |  2 +-
 src/UEF/compute_pressure_uef.cpp            |  6 +--
 src/UEF/compute_temp_uef.cpp                |  2 +-
 src/UEF/dump_cfg_uef.cpp                    |  4 +-
 src/UEF/fix_nh_uef.cpp                      | 20 +++----
 src/atom.cpp                                |  4 +-
 src/balance.cpp                             |  4 +-
 src/compute_chunk_spread_atom.cpp           |  2 +-
 src/compute_com_chunk.cpp                   |  4 +-
 src/compute_dipole_chunk.cpp                |  4 +-
 src/compute_displace_atom.cpp               |  2 +-
 src/compute_gyration_chunk.cpp              |  4 +-
 src/compute_inertia_chunk.cpp               |  4 +-
 src/compute_msd_chunk.cpp                   |  6 +--
 src/compute_omega_chunk.cpp                 |  4 +-
 src/compute_pressure.cpp                    |  2 +-
 src/compute_property_atom.cpp               | 60 ++++++++++-----------
 src/compute_property_chunk.cpp              |  4 +-
 src/compute_reduce_chunk.cpp                |  4 +-
 src/compute_temp_chunk.cpp                  |  4 +-
 src/compute_torque_chunk.cpp                |  4 +-
 src/compute_vacf.cpp                        |  4 +-
 src/compute_vcm_chunk.cpp                   |  4 +-
 src/displace_atoms.cpp                      |  8 +--
 src/domain.cpp                              |  2 +-
 src/dump_custom.cpp                         |  2 +-
 src/dump_image.cpp                          |  6 +--
 src/finish.cpp                              |  2 +-
 src/fix_adapt.cpp                           |  4 +-
 src/fix_ave_chunk.cpp                       |  6 +--
 src/fix_enforce2d.cpp                       |  6 +--
 src/fix_gravity.cpp                         |  6 +--
 src/fix_indent.cpp                          |  6 +--
 src/fix_langevin.cpp                        |  8 +--
 src/fix_lineforce.cpp                       |  6 +--
 src/fix_nh.cpp                              |  6 +--
 src/fix_nve.cpp                             |  2 +-
 src/fix_nve_limit.cpp                       |  2 +-
 src/fix_nvt_sllod.cpp                       |  2 +-
 src/fix_planeforce.cpp                      |  6 +--
 src/fix_press_berendsen.cpp                 |  2 +-
 src/fix_recenter.cpp                        |  2 +-
 src/fix_restrain.cpp                        |  6 +--
 src/fix_spring.cpp                          |  6 +--
 src/fix_spring_chunk.cpp                    | 14 ++---
 src/fix_spring_self.cpp                     |  6 +--
 src/fix_store_force.cpp                     |  6 +--
 src/fix_viscous.cpp                         |  6 +--
 src/fix_wall.cpp                            |  6 +--
 src/library.cpp                             | 14 ++---
 src/molecule.cpp                            |  2 +-
 src/neighbor.cpp                            |  6 +--
 src/pair_hybrid.cpp                         |  2 +-
 src/read_data.cpp                           |  6 +--
 src/read_restart.cpp                        |  2 +-
 src/set.cpp                                 | 16 +++---
 src/special.cpp                             |  4 +-
 src/variable.cpp                            |  2 +-
 186 files changed, 447 insertions(+), 446 deletions(-)

diff --git a/src/ASPHERE/compute_erotate_asphere.cpp b/src/ASPHERE/compute_erotate_asphere.cpp
index 2a407b56ff..82249a1db5 100644
--- a/src/ASPHERE/compute_erotate_asphere.cpp
+++ b/src/ASPHERE/compute_erotate_asphere.cpp
@@ -43,9 +43,9 @@ void ComputeERotateAsphere::init()
 {
   // error check
 
-  avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
-  avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
-  avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
+  avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
+  avec_line = dynamic_cast<AtomVecLine *>(atom->style_match("line"));
+  avec_tri = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
   if (!avec_ellipsoid && !avec_line && !avec_tri)
     error->all(FLERR,"Compute erotate/asphere requires "
                "atom style ellipsoid or line or tri");
diff --git a/src/ASPHERE/compute_temp_asphere.cpp b/src/ASPHERE/compute_temp_asphere.cpp
index 0ba81b9215..707938b2b9 100644
--- a/src/ASPHERE/compute_temp_asphere.cpp
+++ b/src/ASPHERE/compute_temp_asphere.cpp
@@ -94,7 +94,7 @@ void ComputeTempAsphere::init()
 {
   // error check
 
-  avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
   if (!avec)
     error->all(FLERR,"Compute temp/asphere requires atom style ellipsoid");
 
diff --git a/src/ASPHERE/fix_nh_asphere.cpp b/src/ASPHERE/fix_nh_asphere.cpp
index 1607122ec4..45bf011e04 100644
--- a/src/ASPHERE/fix_nh_asphere.cpp
+++ b/src/ASPHERE/fix_nh_asphere.cpp
@@ -36,7 +36,7 @@ FixNHAsphere::FixNHAsphere(LAMMPS *lmp, int narg, char **arg) :
 
 void FixNHAsphere::init()
 {
-  avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
   if (!avec)
     error->all(FLERR,
                "Compute nvt/nph/npt asphere requires atom style ellipsoid");
diff --git a/src/ASPHERE/fix_nve_asphere.cpp b/src/ASPHERE/fix_nve_asphere.cpp
index 18bdf2fdb7..f4080493c8 100644
--- a/src/ASPHERE/fix_nve_asphere.cpp
+++ b/src/ASPHERE/fix_nve_asphere.cpp
@@ -37,7 +37,7 @@ FixNVEAsphere::FixNVEAsphere(LAMMPS *lmp, int narg, char **arg) :
 
 void FixNVEAsphere::init()
 {
-  avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
   if (!avec)
     error->all(FLERR,"Compute nve/asphere requires atom style ellipsoid");
 
diff --git a/src/ASPHERE/fix_nve_asphere_noforce.cpp b/src/ASPHERE/fix_nve_asphere_noforce.cpp
index 69f7991617..aaa21d9550 100644
--- a/src/ASPHERE/fix_nve_asphere_noforce.cpp
+++ b/src/ASPHERE/fix_nve_asphere_noforce.cpp
@@ -37,7 +37,7 @@ void FixNVEAsphereNoforce::init()
 {
   // error check
 
-  avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
   if (!atom->ellipsoid_flag)
     error->all(FLERR,"Fix nve/asphere/noforce requires atom style ellipsoid");
 
diff --git a/src/ASPHERE/fix_nve_line.cpp b/src/ASPHERE/fix_nve_line.cpp
index bb9eff2476..d7adf0a963 100644
--- a/src/ASPHERE/fix_nve_line.cpp
+++ b/src/ASPHERE/fix_nve_line.cpp
@@ -56,7 +56,7 @@ void FixNVELine::init()
 {
   // error checks
 
-  avec = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
+  avec = dynamic_cast<AtomVecLine *>(atom->style_match("line"));
   if (!avec) error->all(FLERR,"Fix nve/line requires atom style line");
 
   if (domain->dimension != 2)
diff --git a/src/ASPHERE/fix_nve_tri.cpp b/src/ASPHERE/fix_nve_tri.cpp
index d0197e1604..b8d5bf1b89 100644
--- a/src/ASPHERE/fix_nve_tri.cpp
+++ b/src/ASPHERE/fix_nve_tri.cpp
@@ -50,7 +50,7 @@ void FixNVETri::init()
 {
   // error checks
 
-  avec = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
+  avec = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
   if (!avec) error->all(FLERR,"Fix nve/tri requires atom style tri");
 
   if (domain->dimension != 3)
diff --git a/src/ASPHERE/pair_gayberne.cpp b/src/ASPHERE/pair_gayberne.cpp
index 939fcb11be..06f0819f1b 100644
--- a/src/ASPHERE/pair_gayberne.cpp
+++ b/src/ASPHERE/pair_gayberne.cpp
@@ -345,7 +345,7 @@ void PairGayBerne::coeff(int narg, char **arg)
 
 void PairGayBerne::init_style()
 {
-  avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
   if (!avec) error->all(FLERR,"Pair gayberne requires atom style ellipsoid");
 
   neighbor->add_request(this,NeighConst::REQ_DEFAULT);
diff --git a/src/ASPHERE/pair_line_lj.cpp b/src/ASPHERE/pair_line_lj.cpp
index b039b6f487..2d6dc557f3 100644
--- a/src/ASPHERE/pair_line_lj.cpp
+++ b/src/ASPHERE/pair_line_lj.cpp
@@ -402,7 +402,7 @@ void PairLineLJ::coeff(int narg, char **arg)
 
 void PairLineLJ::init_style()
 {
-  avec = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
+  avec = dynamic_cast<AtomVecLine *>(atom->style_match("line"));
   if (!avec) error->all(FLERR,"Pair line/lj requires atom style line");
 
   neighbor->add_request(this,NeighConst::REQ_DEFAULT);
diff --git a/src/ASPHERE/pair_tri_lj.cpp b/src/ASPHERE/pair_tri_lj.cpp
index 2e136d2ac6..4fe999f039 100644
--- a/src/ASPHERE/pair_tri_lj.cpp
+++ b/src/ASPHERE/pair_tri_lj.cpp
@@ -467,7 +467,7 @@ void PairTriLJ::coeff(int narg, char **arg)
 
 void PairTriLJ::init_style()
 {
-  avec = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
+  avec = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
   if (!avec) error->all(FLERR,"Pair tri/lj requires atom style tri");
 
   neighbor->add_request(this,NeighConst::REQ_DEFAULT);
diff --git a/src/AWPMD/fix_nve_awpmd.cpp b/src/AWPMD/fix_nve_awpmd.cpp
index 347a59c2c6..739c983b83 100644
--- a/src/AWPMD/fix_nve_awpmd.cpp
+++ b/src/AWPMD/fix_nve_awpmd.cpp
@@ -61,7 +61,7 @@ void FixNVEAwpmd::init()
   dtf = 0.5 * update->dt * force->ftm2v;
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
 
   awpmd_pair=dynamic_cast<PairAWPMDCut *>(force->pair);
   awpmd_pair->wpmd->norm_needed=1;
diff --git a/src/BOCS/fix_bocs.cpp b/src/BOCS/fix_bocs.cpp
index 4cf69ea1b0..428ca4f004 100644
--- a/src/BOCS/fix_bocs.cpp
+++ b/src/BOCS/fix_bocs.cpp
@@ -489,7 +489,7 @@ void FixBocs::init()
   {
     for (int i = 0; i < modify->nfix; i++)
       if (strcmp(modify->fix[i]->style,"deform") == 0) {
-        int *dimflag = (dynamic_cast<FixDeform *>( modify->fix[i]))->dimflag;
+        int *dimflag = (dynamic_cast<FixDeform *>(modify->fix[i]))->dimflag;
         if ((p_flag[0] && dimflag[0]) || (p_flag[1] && dimflag[1]) ||
             (p_flag[2] && dimflag[2]) || (p_flag[3] && dimflag[3]) ||
             (p_flag[4] && dimflag[4]) || (p_flag[5] && dimflag[5]))
@@ -589,8 +589,8 @@ void FixBocs::init()
   else kspace_flag = 0;
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
     dto = 0.5*step_respa[0];
   }
 
diff --git a/src/BODY/compute_body_local.cpp b/src/BODY/compute_body_local.cpp
index a5b53a6457..4fda71afaa 100644
--- a/src/BODY/compute_body_local.cpp
+++ b/src/BODY/compute_body_local.cpp
@@ -53,7 +53,7 @@ ComputeBodyLocal::ComputeBodyLocal(LAMMPS *lmp, int narg, char **arg) :
     }
   }
 
-  avec = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+  avec = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
   if (!avec) error->all(FLERR,"Compute body/local requires atom style body");
   bptr = avec->bptr;
 
diff --git a/src/BODY/compute_temp_body.cpp b/src/BODY/compute_temp_body.cpp
index 8579ea0c3d..319c2ff986 100644
--- a/src/BODY/compute_temp_body.cpp
+++ b/src/BODY/compute_temp_body.cpp
@@ -87,7 +87,7 @@ void ComputeTempBody::init()
 {
   // error check
 
-  avec = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+  avec = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
   if (!avec)
     error->all(FLERR,"Compute temp/body requires atom style body");
 
diff --git a/src/BODY/fix_nh_body.cpp b/src/BODY/fix_nh_body.cpp
index f3cd61d57a..5e56c29312 100644
--- a/src/BODY/fix_nh_body.cpp
+++ b/src/BODY/fix_nh_body.cpp
@@ -37,7 +37,7 @@ FixNHBody::FixNHBody(LAMMPS *lmp, int narg, char **arg) :
 
 void FixNHBody::init()
 {
-  avec = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+  avec = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
   if (!avec)
     error->all(FLERR,
                "Compute nvt/nph/npt body requires atom style body");
diff --git a/src/BODY/fix_nve_body.cpp b/src/BODY/fix_nve_body.cpp
index c9bd634c9d..6332993228 100644
--- a/src/BODY/fix_nve_body.cpp
+++ b/src/BODY/fix_nve_body.cpp
@@ -30,7 +30,7 @@ FixNVEBody::FixNVEBody(LAMMPS *lmp, int narg, char **arg) :
 
 void FixNVEBody::init()
 {
-  avec = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+  avec = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
   if (!avec) error->all(FLERR,"Fix nve/body requires atom style body");
 
   // check that all particles are bodies
diff --git a/src/BODY/fix_wall_body_polygon.cpp b/src/BODY/fix_wall_body_polygon.cpp
index c10d74a0d4..4d0517e527 100644
--- a/src/BODY/fix_wall_body_polygon.cpp
+++ b/src/BODY/fix_wall_body_polygon.cpp
@@ -179,13 +179,13 @@ void FixWallBodyPolygon::init()
 {
   dt = update->dt;
 
-  avec = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+  avec = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
   if (!avec)
     error->all(FLERR,"Pair body/rounded/polygon requires atom style body");
   if (strcmp(avec->bptr->style,"rounded/polygon") != 0)
     error->all(FLERR,"Pair body/rounded/polygon requires "
                "body style rounded/polygon");
-  bptr = dynamic_cast<BodyRoundedPolygon *>( avec->bptr);
+  bptr = dynamic_cast<BodyRoundedPolygon *>(avec->bptr);
 
   // set pairstyle from body/polygonular pair style
 
diff --git a/src/BODY/fix_wall_body_polyhedron.cpp b/src/BODY/fix_wall_body_polyhedron.cpp
index b88e15b276..212830eb81 100644
--- a/src/BODY/fix_wall_body_polyhedron.cpp
+++ b/src/BODY/fix_wall_body_polyhedron.cpp
@@ -184,13 +184,13 @@ void FixWallBodyPolyhedron::init()
 {
   dt = update->dt;
 
-  avec = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+  avec = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
   if (!avec)
     error->all(FLERR,"Pair body/rounded/polyhedron requires atom style body");
   if (strcmp(avec->bptr->style,"rounded/polyhedron") != 0)
     error->all(FLERR,"Pair body/rounded/polyhedron requires "
                "body style rounded/polyhedron");
-  bptr = dynamic_cast<BodyRoundedPolyhedron *>( avec->bptr);
+  bptr = dynamic_cast<BodyRoundedPolyhedron *>(avec->bptr);
 
   // set pairstyle from body/polyhedronular pair style
 
diff --git a/src/BODY/pair_body_nparticle.cpp b/src/BODY/pair_body_nparticle.cpp
index 57f2b01358..9e1e640015 100644
--- a/src/BODY/pair_body_nparticle.cpp
+++ b/src/BODY/pair_body_nparticle.cpp
@@ -416,11 +416,11 @@ void PairBodyNparticle::coeff(int narg, char **arg)
 
 void PairBodyNparticle::init_style()
 {
-  avec = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+  avec = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
   if (!avec) error->all(FLERR,"Pair body/nparticle requires atom style body");
   if (strcmp(avec->bptr->style,"nparticle") != 0)
     error->all(FLERR,"Pair body/nparticle requires body style nparticle");
-  bptr = dynamic_cast<BodyNparticle *>( avec->bptr);
+  bptr = dynamic_cast<BodyNparticle *>(avec->bptr);
 
   neighbor->add_request(this);
 }
diff --git a/src/BODY/pair_body_rounded_polygon.cpp b/src/BODY/pair_body_rounded_polygon.cpp
index a923e5802a..0e83b63f99 100644
--- a/src/BODY/pair_body_rounded_polygon.cpp
+++ b/src/BODY/pair_body_rounded_polygon.cpp
@@ -411,13 +411,13 @@ void PairBodyRoundedPolygon::coeff(int narg, char **arg)
 
 void PairBodyRoundedPolygon::init_style()
 {
-  avec = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+  avec = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
   if (!avec)
     error->all(FLERR,"Pair body/rounded/polygon requires atom style body");
   if (strcmp(avec->bptr->style,"rounded/polygon") != 0)
     error->all(FLERR,"Pair body/rounded/polygon requires "
                "body style rounded/polygon");
-  bptr = dynamic_cast<BodyRoundedPolygon *>( avec->bptr);
+  bptr = dynamic_cast<BodyRoundedPolygon *>(avec->bptr);
 
   if (force->newton_pair == 0)
     error->all(FLERR,"Pair style body/rounded/polygon requires "
diff --git a/src/BODY/pair_body_rounded_polyhedron.cpp b/src/BODY/pair_body_rounded_polyhedron.cpp
index 54021862d4..2c23199e33 100644
--- a/src/BODY/pair_body_rounded_polyhedron.cpp
+++ b/src/BODY/pair_body_rounded_polyhedron.cpp
@@ -390,13 +390,13 @@ void PairBodyRoundedPolyhedron::coeff(int narg, char **arg)
 
 void PairBodyRoundedPolyhedron::init_style()
 {
-  avec = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+  avec = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
   if (!avec) error->all(FLERR,"Pair body/rounded/polyhedron requires "
                         "atom style body");
   if (strcmp(avec->bptr->style,"rounded/polyhedron") != 0)
     error->all(FLERR,"Pair body/rounded/polyhedron requires "
                "body style rounded/polyhedron");
-  bptr = dynamic_cast<BodyRoundedPolyhedron *>( avec->bptr);
+  bptr = dynamic_cast<BodyRoundedPolyhedron *>(avec->bptr);
 
   if (force->newton_pair == 0)
     error->all(FLERR,"Pair style body/rounded/polyhedron requires "
diff --git a/src/BROWNIAN/fix_brownian_asphere.cpp b/src/BROWNIAN/fix_brownian_asphere.cpp
index fad7fa2956..5ce57df7ce 100644
--- a/src/BROWNIAN/fix_brownian_asphere.cpp
+++ b/src/BROWNIAN/fix_brownian_asphere.cpp
@@ -27,6 +27,8 @@
 #include "math_extra.h"
 #include "random_mars.h"
 
+#include <cmath>
+
 using namespace LAMMPS_NS;
 using namespace FixConst;
 
@@ -157,7 +159,7 @@ void FixBrownianAsphere::initial_integrate(int /*vflag */)
       }
     }
   }
-  }
+}
 
 /* ---------------------------------------------------------------------- */
 
@@ -296,5 +298,4 @@ void FixBrownianAsphere::initial_integrate_templated()
       }
     }
   }
-
-  }
+}
diff --git a/src/BROWNIAN/fix_brownian_sphere.cpp b/src/BROWNIAN/fix_brownian_sphere.cpp
index 58e79af4db..220a3b9735 100644
--- a/src/BROWNIAN/fix_brownian_sphere.cpp
+++ b/src/BROWNIAN/fix_brownian_sphere.cpp
@@ -85,7 +85,7 @@ void FixBrownianSphere::initial_integrate(int /*vflag */)
       initial_integrate_templated<1, 0, 0, 0>();
     }
   }
-  }
+}
 
 /* ---------------------------------------------------------------------- */
 
diff --git a/src/CG-DNA/fix_nve_dot.cpp b/src/CG-DNA/fix_nve_dot.cpp
index b92cb1dafe..a9d288eb16 100644
--- a/src/CG-DNA/fix_nve_dot.cpp
+++ b/src/CG-DNA/fix_nve_dot.cpp
@@ -37,7 +37,7 @@ FixNVEDot::FixNVEDot(LAMMPS *lmp, int narg, char **arg) :
 
 void FixNVEDot::init()
 {
-  avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
   if (!avec)
     error->all(FLERR,"Compute nve/dot requires atom style ellipsoid");
 
diff --git a/src/CG-DNA/fix_nve_dotc_langevin.cpp b/src/CG-DNA/fix_nve_dotc_langevin.cpp
index 26f5f2828c..56436a3a98 100644
--- a/src/CG-DNA/fix_nve_dotc_langevin.cpp
+++ b/src/CG-DNA/fix_nve_dotc_langevin.cpp
@@ -89,7 +89,7 @@ void FixNVEDotcLangevin::init()
   int *mask = atom->mask;
   int nlocal = atom->nlocal;
 
-  avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
 
   if (!avec)
     error->all(FLERR,"Fix nve/dotc/langevin requires atom style ellipsoid");
diff --git a/src/CG-DNA/pair_oxdna_excv.cpp b/src/CG-DNA/pair_oxdna_excv.cpp
index 23c3f8945c..254b8e18d8 100644
--- a/src/CG-DNA/pair_oxdna_excv.cpp
+++ b/src/CG-DNA/pair_oxdna_excv.cpp
@@ -139,7 +139,7 @@ void PairOxdnaExcv::compute(int eflag, int vflag)
   int newton_pair = force->newton_pair;
   int *alist,*blist,*numneigh,**firstneigh;
 
-  auto avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  auto avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
   AtomVecEllipsoid::Bonus *bonus = avec->bonus;
   int *ellipsoid = atom->ellipsoid;
 
diff --git a/src/COLLOID/pair_brownian_poly.cpp b/src/COLLOID/pair_brownian_poly.cpp
index 61b96839bb..c356669f3f 100644
--- a/src/COLLOID/pair_brownian_poly.cpp
+++ b/src/COLLOID/pair_brownian_poly.cpp
@@ -362,7 +362,7 @@ void PairBrownianPoly::init_style()
         error->all(FLERR,
                    "Cannot use multiple fix wall commands with pair brownian");
       flagwall = 1; // Walls exist
-      wallfix = dynamic_cast<FixWall *>( modify->fix[i]);
+      wallfix = dynamic_cast<FixWall *>(modify->fix[i]);
       if (wallfix->xflag) flagwall = 2; // Moving walls exist
     }
   }
diff --git a/src/COLLOID/pair_lubricate.cpp b/src/COLLOID/pair_lubricate.cpp
index b910c4e638..6f07d63bfb 100644
--- a/src/COLLOID/pair_lubricate.cpp
+++ b/src/COLLOID/pair_lubricate.cpp
@@ -563,7 +563,7 @@ void PairLubricate::init_style()
   for (int i = 0; i < modify->nfix; i++) {
     if (strcmp(modify->fix[i]->style,"deform") == 0) {
       shearing = flagdeform = 1;
-      if ((dynamic_cast<FixDeform *>( modify->fix[i]))->remapflag != Domain::V_REMAP)
+      if ((dynamic_cast<FixDeform *>(modify->fix[i]))->remapflag != Domain::V_REMAP)
         error->all(FLERR,"Using pair lubricate with inconsistent "
                    "fix deform remap option");
     }
@@ -572,7 +572,7 @@ void PairLubricate::init_style()
         error->all(FLERR,
                    "Cannot use multiple fix wall commands with pair lubricate");
       flagwall = 1; // Walls exist
-      wallfix = dynamic_cast<FixWall *>( modify->fix[i]);
+      wallfix = dynamic_cast<FixWall *>(modify->fix[i]);
       if (wallfix->xflag) flagwall = 2; // Moving walls exist
     }
   }
diff --git a/src/COLLOID/pair_lubricateU.cpp b/src/COLLOID/pair_lubricateU.cpp
index d5a759e83f..ac1e62c2a2 100644
--- a/src/COLLOID/pair_lubricateU.cpp
+++ b/src/COLLOID/pair_lubricateU.cpp
@@ -1801,7 +1801,7 @@ void PairLubricateU::init_style()
                    "Cannot use multiple fix wall commands with "
                    "pair lubricateU");
       flagwall = 1; // Walls exist
-      wallfix = dynamic_cast<FixWall *>( modify->fix[i]);
+      wallfix = dynamic_cast<FixWall *>(modify->fix[i]);
       if (wallfix->xflag) flagwall = 2; // Moving walls exist
     }
   }
diff --git a/src/COLLOID/pair_lubricateU_poly.cpp b/src/COLLOID/pair_lubricateU_poly.cpp
index ee2234f819..b91f7bb730 100644
--- a/src/COLLOID/pair_lubricateU_poly.cpp
+++ b/src/COLLOID/pair_lubricateU_poly.cpp
@@ -1165,7 +1165,7 @@ void PairLubricateUPoly::init_style()
                    "Cannot use multiple fix wall commands with "
                    "pair lubricateU");
       flagwall = 1; // Walls exist
-      wallfix = dynamic_cast<FixWall *>( modify->fix[i]);
+      wallfix = dynamic_cast<FixWall *>(modify->fix[i]);
       if (wallfix->xflag) flagwall = 2; // Moving walls exist
     }
   }
diff --git a/src/COLLOID/pair_lubricate_poly.cpp b/src/COLLOID/pair_lubricate_poly.cpp
index 4e242378f1..e6a0606e87 100644
--- a/src/COLLOID/pair_lubricate_poly.cpp
+++ b/src/COLLOID/pair_lubricate_poly.cpp
@@ -463,7 +463,7 @@ void PairLubricatePoly::init_style()
   for (int i = 0; i < modify->nfix; i++) {
     if (strcmp(modify->fix[i]->style,"deform") == 0) {
       shearing = flagdeform = 1;
-      if ((dynamic_cast<FixDeform *>( modify->fix[i]))->remapflag != Domain::V_REMAP)
+      if ((dynamic_cast<FixDeform *>(modify->fix[i]))->remapflag != Domain::V_REMAP)
         error->all(FLERR,"Using pair lubricate with inconsistent "
                    "fix deform remap option");
     }
@@ -473,15 +473,15 @@ void PairLubricatePoly::init_style()
                    "Cannot use multiple fix wall commands with "
                    "pair lubricate/poly");
       flagwall = 1; // Walls exist
-      wallfix = dynamic_cast<FixWall *>( modify->fix[i]);
+      wallfix = dynamic_cast<FixWall *>(modify->fix[i]);
       if (wallfix->xflag) flagwall = 2; // Moving walls exist
     }
 
     if (strstr(modify->fix[i]->style,"wall") != nullptr) {
       flagwall = 1; // Walls exist
-      if ((dynamic_cast<FixWall *>( modify->fix[i]))->xflag) {
+      if ((dynamic_cast<FixWall *>(modify->fix[i]))->xflag) {
         flagwall = 2; // Moving walls exist
-        wallfix = dynamic_cast<FixWall *>( modify->fix[i]);
+        wallfix = dynamic_cast<FixWall *>(modify->fix[i]);
       }
     }
   }
@@ -539,7 +539,7 @@ void PairLubricatePoly::init_style()
   for (int i = 0; i < modify->nfix; i++)
     if (strcmp(modify->fix[i]->style,"deform") == 0) {
       shearing = 1;
-      if ((dynamic_cast<FixDeform *>( modify->fix[i]))->remapflag != Domain::V_REMAP)
+      if ((dynamic_cast<FixDeform *>(modify->fix[i]))->remapflag != Domain::V_REMAP)
         error->all(FLERR,"Using pair lubricate/poly with inconsistent "
                    "fix deform remap option");
     }
diff --git a/src/COMPRESS/gz_file_writer.cpp b/src/COMPRESS/gz_file_writer.cpp
index ad853a0db1..d458027fe6 100644
--- a/src/COMPRESS/gz_file_writer.cpp
+++ b/src/COMPRESS/gz_file_writer.cpp
@@ -21,7 +21,7 @@
 
 using namespace LAMMPS_NS;
 
-GzFileWriter::GzFileWriter() :  compression_level(Z_BEST_COMPRESSION), gzFp(nullptr) {}
+GzFileWriter::GzFileWriter() : compression_level(Z_BEST_COMPRESSION), gzFp(nullptr) {}
 
 /* ---------------------------------------------------------------------- */
 
diff --git a/src/COMPRESS/zstd_file_writer.cpp b/src/COMPRESS/zstd_file_writer.cpp
index e17310796c..dd7020c740 100644
--- a/src/COMPRESS/zstd_file_writer.cpp
+++ b/src/COMPRESS/zstd_file_writer.cpp
@@ -24,7 +24,7 @@
 using namespace LAMMPS_NS;
 
 ZstdFileWriter::ZstdFileWriter() :
-     compression_level(0), checksum_flag(1), cctx(nullptr), fp(nullptr)
+    compression_level(0), checksum_flag(1), cctx(nullptr), fp(nullptr)
 {
   out_buffer_size = ZSTD_CStreamOutSize();
   out_buffer = new char[out_buffer_size];
diff --git a/src/DIELECTRIC/msm_dielectric.cpp b/src/DIELECTRIC/msm_dielectric.cpp
index 737099e3a0..4e157e9f2a 100644
--- a/src/DIELECTRIC/msm_dielectric.cpp
+++ b/src/DIELECTRIC/msm_dielectric.cpp
@@ -58,7 +58,7 @@ void MSMDielectric::init()
 {
   MSM::init();
 
-  avec = dynamic_cast<AtomVecDielectric *>( atom->style_match("dielectric"));
+  avec = dynamic_cast<AtomVecDielectric *>(atom->style_match("dielectric"));
   if (!avec) error->all(FLERR,"msm/dielectric requires atom style dielectric");
 }
 
diff --git a/src/DIELECTRIC/pppm_dielectric.cpp b/src/DIELECTRIC/pppm_dielectric.cpp
index 105378ed52..1f01cda143 100644
--- a/src/DIELECTRIC/pppm_dielectric.cpp
+++ b/src/DIELECTRIC/pppm_dielectric.cpp
@@ -61,7 +61,7 @@ PPPMDielectric::PPPMDielectric(LAMMPS *_lmp) : PPPM(_lmp)
   // no warnings about non-neutral systems from qsum_qsq()
   warn_nonneutral = 2;
 
-  avec = dynamic_cast<AtomVecDielectric *>( atom->style_match("dielectric"));
+  avec = dynamic_cast<AtomVecDielectric *>(atom->style_match("dielectric"));
   if (!avec) error->all(FLERR,"pppm/dielectric requires atom style dielectric");
 }
 
diff --git a/src/DIELECTRIC/pppm_disp_dielectric.cpp b/src/DIELECTRIC/pppm_disp_dielectric.cpp
index 071d2e4c48..5ef35381d0 100644
--- a/src/DIELECTRIC/pppm_disp_dielectric.cpp
+++ b/src/DIELECTRIC/pppm_disp_dielectric.cpp
@@ -72,7 +72,7 @@ PPPMDispDielectric::PPPMDispDielectric(LAMMPS *_lmp) : PPPMDisp(_lmp)
   phi = nullptr;
   potflag = 0;
 
-  avec = dynamic_cast<AtomVecDielectric *>( atom->style_match("dielectric"));
+  avec = dynamic_cast<AtomVecDielectric *>(atom->style_match("dielectric"));
   if (!avec) error->all(FLERR,"pppm/dielectric requires atom style dielectric");
 }
 
diff --git a/src/DIFFRACTION/fix_saed_vtk.cpp b/src/DIFFRACTION/fix_saed_vtk.cpp
index 1a45d5d159..6bbfe5ae0d 100644
--- a/src/DIFFRACTION/fix_saed_vtk.cpp
+++ b/src/DIFFRACTION/fix_saed_vtk.cpp
@@ -67,7 +67,7 @@ FixSAEDVTK::FixSAEDVTK(LAMMPS *lmp, int narg, char **arg) :
     error->all(FLERR,"Compute ID for fix saed/vtk does not exist");
 
   // Check that specified compute is for SAED
-  compute_saed = dynamic_cast<ComputeSAED *>( modify->compute[icompute]);
+  compute_saed = dynamic_cast<ComputeSAED *>(modify->compute[icompute]);
   if (strcmp(compute_saed->style,"saed") != 0)
     error->all(FLERR,"Fix saed/vtk has invalid compute assigned");
 
diff --git a/src/DPD-REACT/fix_dpd_energy.cpp b/src/DPD-REACT/fix_dpd_energy.cpp
index 2ce570b9e5..cb74a897be 100644
--- a/src/DPD-REACT/fix_dpd_energy.cpp
+++ b/src/DPD-REACT/fix_dpd_energy.cpp
@@ -30,9 +30,9 @@ FixDPDenergy::FixDPDenergy(LAMMPS *lmp, int narg, char **arg) :
   if (narg != 3 ) error->all(FLERR,"Illegal fix dpd/energy command");
 
   pairDPDE = nullptr;
-  pairDPDE = dynamic_cast<PairDPDfdtEnergy *>( force->pair_match("dpd/fdt/energy",1));
+  pairDPDE = dynamic_cast<PairDPDfdtEnergy *>(force->pair_match("dpd/fdt/energy",1));
   if (pairDPDE == nullptr)
-    pairDPDE = dynamic_cast<PairDPDfdtEnergy *>( force->pair_match("dpd/fdt/energy/kk",1));
+    pairDPDE = dynamic_cast<PairDPDfdtEnergy *>(force->pair_match("dpd/fdt/energy/kk",1));
 
   if (pairDPDE == nullptr)
     error->all(FLERR,"Must use pair_style dpd/fdt/energy with fix dpd/energy");
diff --git a/src/DPD-REACT/fix_rx.cpp b/src/DPD-REACT/fix_rx.cpp
index f59587af32..9939a19bb3 100644
--- a/src/DPD-REACT/fix_rx.cpp
+++ b/src/DPD-REACT/fix_rx.cpp
@@ -319,9 +319,9 @@ void FixRX::post_constructor()
   newcmd1 += " ghost yes";
   newcmd2 += " ghost yes";
 
-  fix_species = dynamic_cast<FixPropertyAtom *>( modify->add_fix(newcmd1));
+  fix_species = dynamic_cast<FixPropertyAtom *>(modify->add_fix(newcmd1));
   restartFlag = fix_species->restart_reset;
-  fix_species_old = dynamic_cast<FixPropertyAtom *>( modify->add_fix(newcmd2));
+  fix_species_old = dynamic_cast<FixPropertyAtom *>(modify->add_fix(newcmd2));
 
   if (nspecies==0) error->all(FLERR,"There are no rx species specified.");
 
@@ -579,9 +579,9 @@ int FixRX::setmask()
 
 void FixRX::init()
 {
-  pairDPDE = dynamic_cast<PairDPDfdtEnergy *>( force->pair_match("dpd/fdt/energy",1));
+  pairDPDE = dynamic_cast<PairDPDfdtEnergy *>(force->pair_match("dpd/fdt/energy",1));
   if (pairDPDE == nullptr)
-    pairDPDE = dynamic_cast<PairDPDfdtEnergy *>( force->pair_match("dpd/fdt/energy/kk",1));
+    pairDPDE = dynamic_cast<PairDPDfdtEnergy *>(force->pair_match("dpd/fdt/energy/kk",1));
 
   if (pairDPDE == nullptr)
     error->all(FLERR,"Must use pair_style dpd/fdt/energy with fix rx");
diff --git a/src/DPD-REACT/fix_shardlow.cpp b/src/DPD-REACT/fix_shardlow.cpp
index 8bf4ef836a..60a67cfd09 100644
--- a/src/DPD-REACT/fix_shardlow.cpp
+++ b/src/DPD-REACT/fix_shardlow.cpp
@@ -93,10 +93,10 @@ FixShardlow::FixShardlow(LAMMPS *lmp, int narg, char **arg) :
 
   pairDPD = nullptr;
   pairDPDE = nullptr;
-  pairDPD = dynamic_cast<PairDPDfdt *>( force->pair_match("dpd/fdt",1));
-  pairDPDE = dynamic_cast<PairDPDfdtEnergy *>( force->pair_match("dpd/fdt/energy",1));
+  pairDPD = dynamic_cast<PairDPDfdt *>(force->pair_match("dpd/fdt",1));
+  pairDPDE = dynamic_cast<PairDPDfdtEnergy *>(force->pair_match("dpd/fdt/energy",1));
   if (pairDPDE == nullptr)
-    pairDPDE = dynamic_cast<PairDPDfdtEnergy *>( force->pair_match("dpd/fdt/energy/kk",1));
+    pairDPDE = dynamic_cast<PairDPDfdtEnergy *>(force->pair_match("dpd/fdt/energy/kk",1));
 
   maxRNG = 0;
   if (pairDPDE) {
diff --git a/src/DRUDE/compute_temp_drude.cpp b/src/DRUDE/compute_temp_drude.cpp
index 3f9530f90d..b309346934 100644
--- a/src/DRUDE/compute_temp_drude.cpp
+++ b/src/DRUDE/compute_temp_drude.cpp
@@ -67,7 +67,7 @@ void ComputeTempDrude::init()
   for (ifix = 0; ifix < modify->nfix; ifix++)
     if (strcmp(modify->fix[ifix]->style,"drude") == 0) break;
   if (ifix == modify->nfix) error->all(FLERR, "compute temp/drude requires fix drude");
-  fix_drude = dynamic_cast<FixDrude *>( modify->fix[ifix]);
+  fix_drude = dynamic_cast<FixDrude *>(modify->fix[ifix]);
 
   if (!comm->ghost_velocity)
     error->all(FLERR,"compute temp/drude requires ghost velocities. Use comm_modify vel yes");
diff --git a/src/DRUDE/fix_langevin_drude.cpp b/src/DRUDE/fix_langevin_drude.cpp
index c85b0e348e..1b165c029a 100644
--- a/src/DRUDE/fix_langevin_drude.cpp
+++ b/src/DRUDE/fix_langevin_drude.cpp
@@ -148,7 +148,7 @@ void FixLangevinDrude::init()
   for (ifix = 0; ifix < modify->nfix; ifix++)
     if (strcmp(modify->fix[ifix]->style,"drude") == 0) break;
   if (ifix == modify->nfix) error->all(FLERR, "fix langevin/drude requires fix drude");
-  fix_drude = dynamic_cast<FixDrude *>( modify->fix[ifix]);
+  fix_drude = dynamic_cast<FixDrude *>(modify->fix[ifix]);
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/DRUDE/fix_tgnh_drude.cpp b/src/DRUDE/fix_tgnh_drude.cpp
index f32077443f..273f163303 100644
--- a/src/DRUDE/fix_tgnh_drude.cpp
+++ b/src/DRUDE/fix_tgnh_drude.cpp
@@ -523,7 +523,7 @@ FixTGNHDrude::FixTGNHDrude(LAMMPS *lmp, int narg, char **arg) :
   for (ifix = 0; ifix < modify->nfix; ifix++)
     if (strcmp(modify->fix[ifix]->style,"drude") == 0) break;
   if (ifix == modify->nfix) error->all(FLERR, "fix tgnh/drude requires fix drude");
-  fix_drude = dynamic_cast<FixDrude *>( modify->fix[ifix]);
+  fix_drude = dynamic_cast<FixDrude *>(modify->fix[ifix]);
 
   // make sure ghost atoms have velocity
   if (!comm->ghost_velocity)
@@ -595,7 +595,7 @@ void FixTGNHDrude::init()
   if (pstat_flag)
     for (int i = 0; i < modify->nfix; i++)
       if (strcmp(modify->fix[i]->style,"deform") == 0) {
-        int *dimflag = (dynamic_cast<FixDeform *>( modify->fix[i]))->dimflag;
+        int *dimflag = (dynamic_cast<FixDeform *>(modify->fix[i]))->dimflag;
         if ((p_flag[0] && dimflag[0]) || (p_flag[1] && dimflag[1]) ||
             (p_flag[2] && dimflag[2]) || (p_flag[3] && dimflag[3]) ||
             (p_flag[4] && dimflag[4]) || (p_flag[5] && dimflag[5]))
@@ -664,8 +664,8 @@ void FixTGNHDrude::init()
   else kspace_flag = 0;
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
     dto = 0.5*step_respa[0];
   }
 
diff --git a/src/DRUDE/pair_coul_tt.cpp b/src/DRUDE/pair_coul_tt.cpp
index 355c9c0d6f..b8814265b6 100644
--- a/src/DRUDE/pair_coul_tt.cpp
+++ b/src/DRUDE/pair_coul_tt.cpp
@@ -289,7 +289,7 @@ void PairCoulTT::init_style()
   for (ifix = 0; ifix < modify->nfix; ifix++)
     if (utils::strmatch(modify->fix[ifix]->style,"^drude")) break;
   if (ifix == modify->nfix) error->all(FLERR, "Pair coul/tt requires fix drude");
-  fix_drude = dynamic_cast<FixDrude *>( modify->fix[ifix]);
+  fix_drude = dynamic_cast<FixDrude *>(modify->fix[ifix]);
 
   neighbor->add_request(this);
 }
diff --git a/src/DRUDE/pair_lj_cut_thole_long.cpp b/src/DRUDE/pair_lj_cut_thole_long.cpp
index a195b7d5df..60913dc4f5 100644
--- a/src/DRUDE/pair_lj_cut_thole_long.cpp
+++ b/src/DRUDE/pair_lj_cut_thole_long.cpp
@@ -364,7 +364,7 @@ void PairLJCutTholeLong::init_style()
     if (strcmp(modify->fix[ifix]->style,"drude") == 0) break;
   if (ifix == modify->nfix)
       error->all(FLERR, "Pair style lj/cut/thole/long requires fix drude");
-  fix_drude = dynamic_cast<FixDrude *>( modify->fix[ifix]);
+  fix_drude = dynamic_cast<FixDrude *>(modify->fix[ifix]);
 
   neighbor->add_request(this);
 
diff --git a/src/DRUDE/pair_thole.cpp b/src/DRUDE/pair_thole.cpp
index b0ad08bbbe..4039fd72fa 100644
--- a/src/DRUDE/pair_thole.cpp
+++ b/src/DRUDE/pair_thole.cpp
@@ -258,7 +258,7 @@ void PairThole::init_style()
   for (ifix = 0; ifix < modify->nfix; ifix++)
     if (strcmp(modify->fix[ifix]->style,"drude") == 0) break;
   if (ifix == modify->nfix) error->all(FLERR, "Pair thole requires fix drude");
-  fix_drude = dynamic_cast<FixDrude *>( modify->fix[ifix]);
+  fix_drude = dynamic_cast<FixDrude *>(modify->fix[ifix]);
 
   neighbor->add_request(this);
 }
diff --git a/src/EFF/compute_temp_deform_eff.cpp b/src/EFF/compute_temp_deform_eff.cpp
index bdc01140a9..a6a841ce12 100644
--- a/src/EFF/compute_temp_deform_eff.cpp
+++ b/src/EFF/compute_temp_deform_eff.cpp
@@ -74,7 +74,7 @@ void ComputeTempDeformEff::init()
   int i;
   for (i = 0; i < modify->nfix; i++)
     if (strcmp(modify->fix[i]->style,"deform") == 0) {
-      if ((dynamic_cast<FixDeform *>( modify->fix[i]))->remapflag == Domain::X_REMAP &&
+      if ((dynamic_cast<FixDeform *>(modify->fix[i]))->remapflag == Domain::X_REMAP &&
           comm->me == 0)
         error->warning(FLERR,"Using compute temp/deform/eff with inconsistent "
                        "fix deform remap option");
diff --git a/src/EFF/fix_nve_eff.cpp b/src/EFF/fix_nve_eff.cpp
index 5eb47d44ae..dadc4365c2 100644
--- a/src/EFF/fix_nve_eff.cpp
+++ b/src/EFF/fix_nve_eff.cpp
@@ -59,7 +59,7 @@ void FixNVEEff::init()
   dtf = 0.5 * update->dt * force->ftm2v;
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/EFF/fix_nvt_sllod_eff.cpp b/src/EFF/fix_nvt_sllod_eff.cpp
index 8edcab2ed0..15a679aa3b 100644
--- a/src/EFF/fix_nvt_sllod_eff.cpp
+++ b/src/EFF/fix_nvt_sllod_eff.cpp
@@ -71,7 +71,7 @@ void FixNVTSllodEff::init()
   int i;
   for (i = 0; i < modify->nfix; i++)
     if (strncmp(modify->fix[i]->style,"deform",6) == 0) {
-      if ((dynamic_cast<FixDeform *>( modify->fix[i]))->remapflag != Domain::V_REMAP)
+      if ((dynamic_cast<FixDeform *>(modify->fix[i]))->remapflag != Domain::V_REMAP)
         error->all(FLERR,"Using fix nvt/sllod/eff with inconsistent fix deform "
                    "remap option");
       break;
diff --git a/src/EXTRA-COMPUTE/compute_hma.cpp b/src/EXTRA-COMPUTE/compute_hma.cpp
index 0209163622..302b81b620 100644
--- a/src/EXTRA-COMPUTE/compute_hma.cpp
+++ b/src/EXTRA-COMPUTE/compute_hma.cpp
@@ -198,7 +198,7 @@ void ComputeHMA::setup()
 
   int ifix2 = modify->find_fix(id_fix);
   if (ifix2 < 0) error->all(FLERR,"Could not find hma store fix ID");
-  fix = dynamic_cast<FixStore *>( modify->fix[ifix2]);
+  fix = dynamic_cast<FixStore *>(modify->fix[ifix2]);
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/EXTRA-FIX/fix_addtorque.cpp b/src/EXTRA-FIX/fix_addtorque.cpp
index e13e7ff6bc..aee2f20e45 100644
--- a/src/EXTRA-FIX/fix_addtorque.cpp
+++ b/src/EXTRA-FIX/fix_addtorque.cpp
@@ -130,7 +130,7 @@ void FixAddTorque::init()
   else varflag = CONSTANT;
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 }
@@ -142,9 +142,9 @@ void FixAddTorque::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/EXTRA-FIX/fix_drag.cpp b/src/EXTRA-FIX/fix_drag.cpp
index 0bceb15189..45143fb665 100644
--- a/src/EXTRA-FIX/fix_drag.cpp
+++ b/src/EXTRA-FIX/fix_drag.cpp
@@ -71,7 +71,7 @@ int FixDrag::setmask()
 void FixDrag::init()
 {
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 }
@@ -83,9 +83,9 @@ void FixDrag::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/EXTRA-FIX/fix_electron_stopping_fit.cpp b/src/EXTRA-FIX/fix_electron_stopping_fit.cpp
index de64c08211..a62617bf06 100644
--- a/src/EXTRA-FIX/fix_electron_stopping_fit.cpp
+++ b/src/EXTRA-FIX/fix_electron_stopping_fit.cpp
@@ -139,9 +139,9 @@ void FixElectronStoppingFit::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
      post_force(vflag);
   else {
-     (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(nlevels_respa-1);
+     (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(nlevels_respa-1);
      post_force_respa(vflag,nlevels_respa-1,0);
-     (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(nlevels_respa-1);
+     (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(nlevels_respa-1);
   };
 };
 
diff --git a/src/EXTRA-FIX/fix_ffl.cpp b/src/EXTRA-FIX/fix_ffl.cpp
index 84ea4f257d..0a06707fbd 100644
--- a/src/EXTRA-FIX/fix_ffl.cpp
+++ b/src/EXTRA-FIX/fix_ffl.cpp
@@ -158,8 +158,8 @@ void FixFFL::init() {
   }
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
   }
 
   init_ffl();
@@ -182,9 +182,9 @@ void FixFFL::setup(int vflag) {
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(nlevels_respa-1);
     post_force_respa(vflag,nlevels_respa-1,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(nlevels_respa-1);
   }
 }
 
diff --git a/src/EXTRA-FIX/fix_filter_corotate.cpp b/src/EXTRA-FIX/fix_filter_corotate.cpp
index ace078fe30..d7e56cbf0b 100644
--- a/src/EXTRA-FIX/fix_filter_corotate.cpp
+++ b/src/EXTRA-FIX/fix_filter_corotate.cpp
@@ -279,7 +279,7 @@ void FixFilterCorotate::init()
   // set ptrs to rRESPA variables
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
   }
   else error->all(FLERR,"Fix filter/corotate requires rRESPA!");
 
@@ -656,9 +656,9 @@ void FixFilterCorotate::pre_neighbor()
 
 void FixFilterCorotate::setup(int vflag)
 {
-  (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(nlevels_respa-1);
+  (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(nlevels_respa-1);
   post_force_respa(vflag,nlevels_respa-1,0);
-  (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(nlevels_respa-1);
+  (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(nlevels_respa-1);
 }
 
 void FixFilterCorotate::setup_pre_force_respa(int vflag,int ilevel) {
diff --git a/src/EXTRA-FIX/fix_flow_gauss.cpp b/src/EXTRA-FIX/fix_flow_gauss.cpp
index 21e586cc9b..1133c634ca 100644
--- a/src/EXTRA-FIX/fix_flow_gauss.cpp
+++ b/src/EXTRA-FIX/fix_flow_gauss.cpp
@@ -123,7 +123,7 @@ void FixFlowGauss::init()
   //if respa level specified by fix_modify, then override default (outermost)
   //if specified level too high, set to max level
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0)
       ilevel_respa = MIN(respa_level,ilevel_respa);
   }
@@ -146,9 +146,9 @@ void FixFlowGauss::setup(int vflag)
     error->all(FLERR,"Invalid group mass in fix flow/gauss");
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
   else
     post_force(vflag);
diff --git a/src/EXTRA-FIX/fix_gld.cpp b/src/EXTRA-FIX/fix_gld.cpp
index fff38eb05b..db043acd34 100644
--- a/src/EXTRA-FIX/fix_gld.cpp
+++ b/src/EXTRA-FIX/fix_gld.cpp
@@ -197,7 +197,7 @@ void FixGLD::init()
   dtf = 0.5 * update->dt * force->ftm2v;
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/EXTRA-FIX/fix_gle.cpp b/src/EXTRA-FIX/fix_gle.cpp
index a3de197c53..c5a6c974f6 100644
--- a/src/EXTRA-FIX/fix_gle.cpp
+++ b/src/EXTRA-FIX/fix_gle.cpp
@@ -356,8 +356,8 @@ void FixGLE::init()
   }
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
   }
 
   init_gle();
@@ -443,9 +443,9 @@ void FixGLE::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(nlevels_respa-1);
     post_force_respa(vflag,nlevels_respa-1,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(nlevels_respa-1);
   }
 }
 
diff --git a/src/EXTRA-FIX/fix_momentum_chunk.cpp b/src/EXTRA-FIX/fix_momentum_chunk.cpp
index 682177caf2..884e3b228a 100644
--- a/src/EXTRA-FIX/fix_momentum_chunk.cpp
+++ b/src/EXTRA-FIX/fix_momentum_chunk.cpp
@@ -110,7 +110,7 @@ void FixMomentumChunk::init()
   int icompute = modify->find_compute(id_chunk);
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for fix momentum/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
     error->all(FLERR,"Fix momentum/chunk does not use chunk/atom compute");
 
@@ -122,7 +122,7 @@ void FixMomentumChunk::init()
   auto cmd = fmt::format("{} {} com/chunk {}",id_com,group->names[igroup],id_chunk);
   modify->add_compute(cmd);
   icompute = modify->find_compute(id_com);
-  ccom = dynamic_cast<ComputeCOMChunk *>( modify->compute[icompute]);
+  ccom = dynamic_cast<ComputeCOMChunk *>(modify->compute[icompute]);
 
   id_vcm = id + id_chunk + "_vcm";
   icompute = modify->find_compute(id_vcm);
diff --git a/src/EXTRA-FIX/fix_npt_cauchy.cpp b/src/EXTRA-FIX/fix_npt_cauchy.cpp
index 9774f34f91..6d0ceb9d22 100644
--- a/src/EXTRA-FIX/fix_npt_cauchy.cpp
+++ b/src/EXTRA-FIX/fix_npt_cauchy.cpp
@@ -681,7 +681,7 @@ void FixNPTCauchy::init()
   if (pstat_flag)
     for (int i = 0; i < modify->nfix; i++)
       if (strcmp(modify->fix[i]->style,"deform") == 0) {
-        int *dimflag = (dynamic_cast<FixDeform *>( modify->fix[i]))->dimflag;
+        int *dimflag = (dynamic_cast<FixDeform *>(modify->fix[i]))->dimflag;
         if ((p_flag[0] && dimflag[0]) || (p_flag[1] && dimflag[1]) ||
             (p_flag[2] && dimflag[2]) || (p_flag[3] && dimflag[3]) ||
             (p_flag[4] && dimflag[4]) || (p_flag[5] && dimflag[5]))
@@ -754,8 +754,8 @@ void FixNPTCauchy::init()
   else kspace_flag = 0;
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
     dto = 0.5*step_respa[0];
   }
 
diff --git a/src/EXTRA-FIX/fix_nvk.cpp b/src/EXTRA-FIX/fix_nvk.cpp
index e1a9ec3e03..7a2dc974c3 100644
--- a/src/EXTRA-FIX/fix_nvk.cpp
+++ b/src/EXTRA-FIX/fix_nvk.cpp
@@ -62,7 +62,7 @@ void FixNVK::init()
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
     error->all(FLERR,"Fix nvk not yet enabled for RESPA");
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
   }
 
   // compute initial kinetic energy
diff --git a/src/EXTRA-FIX/fix_pafi.cpp b/src/EXTRA-FIX/fix_pafi.cpp
index ba6cba7fd8..36132a09d9 100644
--- a/src/EXTRA-FIX/fix_pafi.cpp
+++ b/src/EXTRA-FIX/fix_pafi.cpp
@@ -178,8 +178,8 @@ void FixPAFI::init()
 
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step; // nve
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step; // nve
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,nlevels_respa-1);
     else ilevel_respa = nlevels_respa-1;
   }
@@ -192,9 +192,9 @@ void FixPAFI::setup(int vflag)
     post_force(vflag);
   else
     for (int ilevel = 0; ilevel < nlevels_respa; ilevel++) {
-      (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel);
       post_force_respa(vflag,ilevel,0);
-      (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel);
     }
 }
 
diff --git a/src/EXTRA-FIX/fix_rhok.cpp b/src/EXTRA-FIX/fix_rhok.cpp
index 9bc5f8f675..92e1690a75 100644
--- a/src/EXTRA-FIX/fix_rhok.cpp
+++ b/src/EXTRA-FIX/fix_rhok.cpp
@@ -96,7 +96,7 @@ void FixRhok::init()
 {
   // RESPA boilerplate
   if (utils::strmatch(update->integrate_style,"^respa"))
-    mNLevelsRESPA = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    mNLevelsRESPA = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 
   // Count the number of affected particles
   int nThisLocal = 0;
@@ -121,9 +121,9 @@ void FixRhok::setup( int inVFlag )
     post_force( inVFlag );
   else
     {
-      (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f( mNLevelsRESPA - 1 );
+      (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f( mNLevelsRESPA - 1 );
       post_force_respa( inVFlag, mNLevelsRESPA - 1,0 );
-      (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel( mNLevelsRESPA - 1 );
+      (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel( mNLevelsRESPA - 1 );
     }
 }
 
diff --git a/src/EXTRA-FIX/fix_smd.cpp b/src/EXTRA-FIX/fix_smd.cpp
index 7f034634fb..e19a605e71 100644
--- a/src/EXTRA-FIX/fix_smd.cpp
+++ b/src/EXTRA-FIX/fix_smd.cpp
@@ -161,7 +161,7 @@ void FixSMD::init()
   }
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 }
@@ -173,9 +173,9 @@ void FixSMD::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
@@ -194,7 +194,7 @@ void FixSMD::post_force(int vflag)
     if (utils::strmatch(update->integrate_style,"^verlet"))
       r_old += v_smd * update->dt;
     else
-      r_old += v_smd * (dynamic_cast<Respa *>( update->integrate))->step[ilevel_respa];
+      r_old += v_smd * (dynamic_cast<Respa *>(update->integrate))->step[ilevel_respa];
   }
 }
 
@@ -207,7 +207,7 @@ void FixSMD::smd_tether()
 
   double dt = update->dt;
   if (utils::strmatch(update->integrate_style,"^respa"))
-    dt = (dynamic_cast<Respa *>( update->integrate))->step[ilevel_respa];
+    dt = (dynamic_cast<Respa *>(update->integrate))->step[ilevel_respa];
 
   // fx,fy,fz = components of k * (r-r0)
 
@@ -313,7 +313,7 @@ void FixSMD::smd_couple()
 
   double dt = update->dt;
   if (utils::strmatch(update->integrate_style,"^respa"))
-    dt = (dynamic_cast<Respa *>( update->integrate))->step[ilevel_respa];
+    dt = (dynamic_cast<Respa *>(update->integrate))->step[ilevel_respa];
 
   // renormalize direction of spring
   double dx,dy,dz,r,dr;
diff --git a/src/EXTRA-FIX/fix_spring_rg.cpp b/src/EXTRA-FIX/fix_spring_rg.cpp
index 27c81117e7..46afa905b3 100644
--- a/src/EXTRA-FIX/fix_spring_rg.cpp
+++ b/src/EXTRA-FIX/fix_spring_rg.cpp
@@ -79,7 +79,7 @@ void FixSpringRG::init()
   }
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 }
@@ -91,9 +91,9 @@ void FixSpringRG::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/EXTRA-FIX/fix_ti_spring.cpp b/src/EXTRA-FIX/fix_ti_spring.cpp
index f4244c427b..d82453f692 100644
--- a/src/EXTRA-FIX/fix_ti_spring.cpp
+++ b/src/EXTRA-FIX/fix_ti_spring.cpp
@@ -143,7 +143,7 @@ int FixTISpring::setmask()
 void FixTISpring::init()
 {
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -153,9 +153,9 @@ void FixTISpring::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(nlevels_respa-1);
     post_force_respa(vflag,nlevels_respa-1,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(nlevels_respa-1);
   }
 }
 
diff --git a/src/EXTRA-FIX/fix_tmd.cpp b/src/EXTRA-FIX/fix_tmd.cpp
index b99803ffbe..e88007a29d 100644
--- a/src/EXTRA-FIX/fix_tmd.cpp
+++ b/src/EXTRA-FIX/fix_tmd.cpp
@@ -167,7 +167,7 @@ void FixTMD::init()
   dtv = update->dt;
   dtf = update->dt * force->ftm2v;
   if (utils::strmatch(update->integrate_style,"^respa"))
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/EXTRA-FIX/fix_ttm.cpp b/src/EXTRA-FIX/fix_ttm.cpp
index 2a48768fe4..c7a4bb716a 100644
--- a/src/EXTRA-FIX/fix_ttm.cpp
+++ b/src/EXTRA-FIX/fix_ttm.cpp
@@ -241,7 +241,7 @@ void FixTTM::init()
   }
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -251,9 +251,9 @@ void FixTTM::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet")) {
     post_force_setup(vflag);
   } else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(nlevels_respa-1);
     post_force_respa_setup(vflag,nlevels_respa-1,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(nlevels_respa-1);
   }
 }
 
diff --git a/src/EXTRA-FIX/fix_ttm_mod.cpp b/src/EXTRA-FIX/fix_ttm_mod.cpp
index f57b15806d..93f58bb7aa 100644
--- a/src/EXTRA-FIX/fix_ttm_mod.cpp
+++ b/src/EXTRA-FIX/fix_ttm_mod.cpp
@@ -271,7 +271,7 @@ void FixTTMMod::init()
         net_energy_transfer_all[ix][iy][iz] = 0;
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -281,9 +281,9 @@ void FixTTMMod::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet")) {
     post_force_setup(vflag);
   } else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(nlevels_respa-1);
     post_force_respa_setup(vflag,nlevels_respa-1,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(nlevels_respa-1);
   }
 }
 
diff --git a/src/EXTRA-FIX/fix_wall_ees.cpp b/src/EXTRA-FIX/fix_wall_ees.cpp
index bef17e047d..bbddd919af 100644
--- a/src/EXTRA-FIX/fix_wall_ees.cpp
+++ b/src/EXTRA-FIX/fix_wall_ees.cpp
@@ -50,7 +50,7 @@ void FixWallEES::precompute(int m)
 /* ---------------------------------------------------------------------- */
 void FixWallEES::init()
 {
-  avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
   if (!avec)
     error->all(FLERR,"Fix wall/ees requires atom style ellipsoid");
 
@@ -85,7 +85,7 @@ void FixWallEES::wall_particle(int m, int which, double coord)
   double **f = atom->f;
   double **tor = atom->torque;
 
-  avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
   AtomVecEllipsoid::Bonus *bonus = avec->bonus;
   int *ellipsoid = atom->ellipsoid;
   int *mask = atom->mask;
diff --git a/src/EXTRA-PAIR/pair_lj96_cut.cpp b/src/EXTRA-PAIR/pair_lj96_cut.cpp
index a6ca4bd479..1cc94e7827 100644
--- a/src/EXTRA-PAIR/pair_lj96_cut.cpp
+++ b/src/EXTRA-PAIR/pair_lj96_cut.cpp
@@ -487,7 +487,7 @@ void PairLJ96Cut::init_style()
   int list_style = NeighConst::REQ_DEFAULT;
 
   if (update->whichflag == 1 && utils::strmatch(update->integrate_style, "^respa")) {
-    auto respa = dynamic_cast<Respa *>( update->integrate);
+    auto respa = dynamic_cast<Respa *>(update->integrate);
     if (respa->level_inner >= 0) list_style = NeighConst::REQ_RESPA_INOUT;
     if (respa->level_middle >= 0) list_style = NeighConst::REQ_RESPA_ALL;
   }
@@ -496,8 +496,8 @@ void PairLJ96Cut::init_style()
   // set rRESPA cutoffs
 
   if (utils::strmatch(update->integrate_style,"^respa") &&
-      (dynamic_cast<Respa *>( update->integrate))->level_inner >= 0)
-    cut_respa = (dynamic_cast<Respa *>( update->integrate))->cutoff;
+      (dynamic_cast<Respa *>(update->integrate))->level_inner >= 0)
+    cut_respa = (dynamic_cast<Respa *>(update->integrate))->cutoff;
   else cut_respa = nullptr;
 }
 
diff --git a/src/EXTRA-PAIR/pair_lj_expand_coul_long.cpp b/src/EXTRA-PAIR/pair_lj_expand_coul_long.cpp
index 6131ad8915..28b1ff5ea6 100644
--- a/src/EXTRA-PAIR/pair_lj_expand_coul_long.cpp
+++ b/src/EXTRA-PAIR/pair_lj_expand_coul_long.cpp
@@ -688,7 +688,7 @@ void PairLJExpandCoulLong::init_style()
   int list_style = NeighConst::REQ_DEFAULT;
 
   if (update->whichflag == 1 && utils::strmatch(update->integrate_style, "^respa")) {
-    auto respa = dynamic_cast<Respa *>( update->integrate);
+    auto respa = dynamic_cast<Respa *>(update->integrate);
     if (respa->level_inner >= 0) list_style = NeighConst::REQ_RESPA_INOUT;
     if (respa->level_middle >= 0) list_style = NeighConst::REQ_RESPA_ALL;
   }
@@ -699,8 +699,8 @@ void PairLJExpandCoulLong::init_style()
   // set rRESPA cutoffs
 
   if (utils::strmatch(update->integrate_style,"^respa") &&
-      (dynamic_cast<Respa *>( update->integrate))->level_inner >= 0)
-    cut_respa = (dynamic_cast<Respa *>( update->integrate))->cutoff;
+      (dynamic_cast<Respa *>(update->integrate))->level_inner >= 0)
+    cut_respa = (dynamic_cast<Respa *>(update->integrate))->cutoff;
   else cut_respa = nullptr;
 
   // insure use of KSpace long-range solver, set g_ewald
diff --git a/src/EXTRA-PAIR/pair_mie_cut.cpp b/src/EXTRA-PAIR/pair_mie_cut.cpp
index 9548fa5f66..01e0104ae4 100644
--- a/src/EXTRA-PAIR/pair_mie_cut.cpp
+++ b/src/EXTRA-PAIR/pair_mie_cut.cpp
@@ -499,7 +499,7 @@ void PairMIECut::init_style()
   int list_style = NeighConst::REQ_DEFAULT;
 
   if (update->whichflag == 1 && utils::strmatch(update->integrate_style, "^respa")) {
-    auto respa = dynamic_cast<Respa *>( update->integrate);
+    auto respa = dynamic_cast<Respa *>(update->integrate);
     if (respa->level_inner >= 0) list_style = NeighConst::REQ_RESPA_INOUT;
     if (respa->level_middle >= 0) list_style = NeighConst::REQ_RESPA_ALL;
   }
@@ -508,8 +508,8 @@ void PairMIECut::init_style()
   // set rRESPA cutoffs
 
   if (utils::strmatch(update->integrate_style,"^respa") &&
-      (dynamic_cast<Respa *>( update->integrate))->level_inner >= 0)
-    cut_respa = (dynamic_cast<Respa *>( update->integrate))->cutoff;
+      (dynamic_cast<Respa *>(update->integrate))->level_inner >= 0)
+    cut_respa = (dynamic_cast<Respa *>(update->integrate))->cutoff;
   else cut_respa = nullptr;
 }
 
diff --git a/src/FEP/fix_adapt_fep.cpp b/src/FEP/fix_adapt_fep.cpp
index 64ce4dfd36..7e4dcaf570 100644
--- a/src/FEP/fix_adapt_fep.cpp
+++ b/src/FEP/fix_adapt_fep.cpp
@@ -294,7 +294,7 @@ void FixAdaptFEP::init()
 
       if (ad->pdim == 2 && (strcmp(force->pair_style,"hybrid") == 0 ||
                             strcmp(force->pair_style,"hybrid/overlay") == 0)) {
-        auto pair = dynamic_cast<PairHybrid *>( force->pair);
+        auto pair = dynamic_cast<PairHybrid *>(force->pair);
         for (i = ad->ilo; i <= ad->ihi; i++)
           for (j = MAX(ad->jlo,i); j <= ad->jhi; j++)
             if (!pair->check_ijtype(i,j,ad->pstyle))
@@ -342,7 +342,7 @@ void FixAdaptFEP::init()
   }
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/FEP/pair_lj_charmm_coul_long_soft.cpp b/src/FEP/pair_lj_charmm_coul_long_soft.cpp
index 17b181ca18..bd37b88b38 100644
--- a/src/FEP/pair_lj_charmm_coul_long_soft.cpp
+++ b/src/FEP/pair_lj_charmm_coul_long_soft.cpp
@@ -692,7 +692,7 @@ void PairLJCharmmCoulLongSoft::init_style()
   int list_style = NeighConst::REQ_DEFAULT;
 
   if (update->whichflag == 1 && utils::strmatch(update->integrate_style, "^respa")) {
-    auto respa = dynamic_cast<Respa *>( update->integrate);
+    auto respa = dynamic_cast<Respa *>(update->integrate);
     if (respa->level_inner >= 0) list_style = NeighConst::REQ_RESPA_INOUT;
     if (respa->level_middle >= 0) list_style = NeighConst::REQ_RESPA_ALL;
   }
@@ -714,8 +714,8 @@ void PairLJCharmmCoulLongSoft::init_style()
   // set & error check interior rRESPA cutoffs
 
   if (utils::strmatch(update->integrate_style,"^respa") &&
-      (dynamic_cast<Respa *>( update->integrate))->level_inner >= 0) {
-    cut_respa = (dynamic_cast<Respa *>( update->integrate))->cutoff;
+      (dynamic_cast<Respa *>(update->integrate))->level_inner >= 0) {
+    cut_respa = (dynamic_cast<Respa *>(update->integrate))->cutoff;
     if (MIN(cut_lj,cut_coul) < cut_respa[3])
       error->all(FLERR,"Pair cutoff < Respa interior cutoff");
     if (cut_lj_inner < cut_respa[1])
diff --git a/src/FEP/pair_lj_cut_coul_long_soft.cpp b/src/FEP/pair_lj_cut_coul_long_soft.cpp
index 7480a3a2d8..458d4c3566 100644
--- a/src/FEP/pair_lj_cut_coul_long_soft.cpp
+++ b/src/FEP/pair_lj_cut_coul_long_soft.cpp
@@ -635,7 +635,7 @@ void PairLJCutCoulLongSoft::init_style()
   int list_style = NeighConst::REQ_DEFAULT;
 
   if (update->whichflag == 1 && utils::strmatch(update->integrate_style, "^respa")) {
-    auto respa = dynamic_cast<Respa *>( update->integrate);
+    auto respa = dynamic_cast<Respa *>(update->integrate);
     if (respa->level_inner >= 0) list_style = NeighConst::REQ_RESPA_INOUT;
     if (respa->level_middle >= 0) list_style = NeighConst::REQ_RESPA_ALL;
   }
@@ -646,8 +646,8 @@ void PairLJCutCoulLongSoft::init_style()
   // set rRESPA cutoffs
 
   if (utils::strmatch(update->integrate_style,"^respa") &&
-      (dynamic_cast<Respa *>( update->integrate))->level_inner >= 0)
-    cut_respa = (dynamic_cast<Respa *>( update->integrate))->cutoff;
+      (dynamic_cast<Respa *>(update->integrate))->level_inner >= 0)
+    cut_respa = (dynamic_cast<Respa *>(update->integrate))->cutoff;
   else cut_respa = nullptr;
 
   // insure use of KSpace long-range solver, set g_ewald
diff --git a/src/FEP/pair_lj_cut_soft.cpp b/src/FEP/pair_lj_cut_soft.cpp
index 0cdbb559ec..95c88132a0 100644
--- a/src/FEP/pair_lj_cut_soft.cpp
+++ b/src/FEP/pair_lj_cut_soft.cpp
@@ -513,7 +513,7 @@ void PairLJCutSoft::init_style()
   int list_style = NeighConst::REQ_DEFAULT;
 
   if (update->whichflag == 1 && utils::strmatch(update->integrate_style, "^respa")) {
-    auto respa = dynamic_cast<Respa *>( update->integrate);
+    auto respa = dynamic_cast<Respa *>(update->integrate);
     if (respa->level_inner >= 0) list_style = NeighConst::REQ_RESPA_INOUT;
     if (respa->level_middle >= 0) list_style = NeighConst::REQ_RESPA_ALL;
   }
@@ -522,8 +522,8 @@ void PairLJCutSoft::init_style()
   // set rRESPA cutoffs
 
   if (utils::strmatch(update->integrate_style,"^respa") &&
-      (dynamic_cast<Respa *>( update->integrate))->level_inner >= 0)
-    cut_respa = (dynamic_cast<Respa *>( update->integrate))->cutoff;
+      (dynamic_cast<Respa *>(update->integrate))->level_inner >= 0)
+    cut_respa = (dynamic_cast<Respa *>(update->integrate))->cutoff;
   else cut_respa = nullptr;
 }
 
diff --git a/src/GPU/fix_gpu.cpp b/src/GPU/fix_gpu.cpp
index 1398dbd816..2a96b4b406 100644
--- a/src/GPU/fix_gpu.cpp
+++ b/src/GPU/fix_gpu.cpp
@@ -286,7 +286,7 @@ void FixGPU::init()
   // rRESPA support
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    _nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    _nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -300,9 +300,9 @@ void FixGPU::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet")) post_force(vflag);
   else {
     // In setup only, all forces calculated on GPU are put in the outer level
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(_nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(_nlevels_respa-1);
     post_force(vflag);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(_nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(_nlevels_respa-1);
   }
 }
 
diff --git a/src/GPU/fix_nve_asphere_gpu.cpp b/src/GPU/fix_nve_asphere_gpu.cpp
index 922d40b7a1..06d1d7a7ca 100644
--- a/src/GPU/fix_nve_asphere_gpu.cpp
+++ b/src/GPU/fix_nve_asphere_gpu.cpp
@@ -165,7 +165,7 @@ FixNVEAsphereGPU::FixNVEAsphereGPU(LAMMPS *lmp, int narg, char **arg) :
 
 void FixNVEAsphereGPU::init()
 {
-  avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
   if (!avec)
     error->all(FLERR,"Compute nve/asphere requires atom style ellipsoid");
 
diff --git a/src/GRANULAR/fix_freeze.cpp b/src/GRANULAR/fix_freeze.cpp
index e07823c3a8..744c1a4986 100644
--- a/src/GRANULAR/fix_freeze.cpp
+++ b/src/GRANULAR/fix_freeze.cpp
@@ -73,11 +73,11 @@ void FixFreeze::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    int nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    int nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
     for (int ilevel = 0; ilevel < nlevels_respa; ilevel++) {
-      (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel);
       post_force_respa(vflag,ilevel,0);
-      (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel);
     }
   }
 }
diff --git a/src/GRANULAR/fix_wall_gran.cpp b/src/GRANULAR/fix_wall_gran.cpp
index 8e24104b2c..e49571d3ff 100644
--- a/src/GRANULAR/fix_wall_gran.cpp
+++ b/src/GRANULAR/fix_wall_gran.cpp
@@ -498,7 +498,7 @@ void FixWallGran::init()
   dt = update->dt;
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 
   // check for FixRigid so can extract rigid body masses
 
@@ -550,9 +550,9 @@ void FixWallGran::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(nlevels_respa-1);
     post_force_respa(vflag,nlevels_respa-1,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(nlevels_respa-1);
   }
 }
 
diff --git a/src/GRANULAR/pair_granular.cpp b/src/GRANULAR/pair_granular.cpp
index ea1361bc60..4ae81f6869 100644
--- a/src/GRANULAR/pair_granular.cpp
+++ b/src/GRANULAR/pair_granular.cpp
@@ -102,7 +102,7 @@ PairGranular::PairGranular(LAMMPS *lmp) : Pair(lmp)
   // this is so final order of Modify:fix will conform to input script
 
   fix_history = nullptr;
-  fix_dummy = dynamic_cast<FixDummy *>( modify->add_fix("NEIGH_HISTORY_GRANULAR_DUMMY all DUMMY"));
+  fix_dummy = dynamic_cast<FixDummy *>(modify->add_fix("NEIGH_HISTORY_GRANULAR_DUMMY all DUMMY"));
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1199,7 +1199,7 @@ void PairGranular::init_style()
   // set fix which stores history info
 
   if (size_history > 0) {
-    fix_history = dynamic_cast<FixNeighHistory *>( modify->get_fix_by_id("NEIGH_HISTORY_GRANULAR"));
+    fix_history = dynamic_cast<FixNeighHistory *>(modify->get_fix_by_id("NEIGH_HISTORY_GRANULAR"));
     if (!fix_history) error->all(FLERR,"Could not find pair fix neigh history ID");
   }
 }
diff --git a/src/INTEL/fix_nve_asphere_intel.cpp b/src/INTEL/fix_nve_asphere_intel.cpp
index c2ea68136d..7e429901a4 100644
--- a/src/INTEL/fix_nve_asphere_intel.cpp
+++ b/src/INTEL/fix_nve_asphere_intel.cpp
@@ -49,7 +49,7 @@ FixNVEAsphereIntel::FixNVEAsphereIntel(LAMMPS *lmp, int narg, char **arg) :
 
 void FixNVEAsphereIntel::init()
 {
-  avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
   if (!avec)
     error->all(FLERR,"Compute nve/asphere requires atom style ellipsoid");
 
diff --git a/src/INTEL/fix_nvt_sllod_intel.cpp b/src/INTEL/fix_nvt_sllod_intel.cpp
index 7ec7466ac3..b2036de8cb 100644
--- a/src/INTEL/fix_nvt_sllod_intel.cpp
+++ b/src/INTEL/fix_nvt_sllod_intel.cpp
@@ -71,7 +71,7 @@ void FixNVTSllodIntel::init()
   int i;
   for (i = 0; i < modify->nfix; i++)
     if (strncmp(modify->fix[i]->style,"deform",6) == 0) {
-      if ((dynamic_cast<FixDeform *>( modify->fix[i]))->remapflag != Domain::V_REMAP)
+      if ((dynamic_cast<FixDeform *>(modify->fix[i]))->remapflag != Domain::V_REMAP)
         error->all(FLERR,"Using fix nvt/sllod with inconsistent fix deform "
                    "remap option");
       break;
diff --git a/src/KIM/kim_interactions.cpp b/src/KIM/kim_interactions.cpp
index 7149c99a89..5a91109e53 100644
--- a/src/KIM/kim_interactions.cpp
+++ b/src/KIM/kim_interactions.cpp
@@ -121,7 +121,7 @@ void KimInteractions::do_setup(int narg, char **arg)
 
   int ifix = modify->find_fix("KIM_MODEL_STORE");
   if (ifix >= 0) {
-    auto fix_store = dynamic_cast<FixStoreKIM *>( modify->fix[ifix]);
+    auto fix_store = dynamic_cast<FixStoreKIM *>(modify->fix[ifix]);
     model_name = (char *)fix_store->getptr("model_name");
     simulatorModel = (KIM_SimulatorModel *)fix_store->getptr("simulator_model");
   } else error->all(FLERR, "Must use 'kim init' before 'kim interactions'");
diff --git a/src/KIM/kim_query.cpp b/src/KIM/kim_query.cpp
index fdd805df1e..ebb1790e6e 100644
--- a/src/KIM/kim_query.cpp
+++ b/src/KIM/kim_query.cpp
@@ -158,7 +158,7 @@ void KimQuery::command(int narg, char **arg)
       // check if we had a kim init command by finding fix STORE/KIM
       const int ifix = modify->find_fix("KIM_MODEL_STORE");
       if (ifix >= 0) {
-        auto fix_store = dynamic_cast<FixStoreKIM *>( modify->fix[ifix]);
+        auto fix_store = dynamic_cast<FixStoreKIM *>(modify->fix[ifix]);
         char *model_name_c = (char *) fix_store->getptr("model_name");
         model_name = model_name_c;
       } else {
diff --git a/src/KSPACE/pair_buck_long_coul_long.cpp b/src/KSPACE/pair_buck_long_coul_long.cpp
index f7b7309483..820b76b96f 100644
--- a/src/KSPACE/pair_buck_long_coul_long.cpp
+++ b/src/KSPACE/pair_buck_long_coul_long.cpp
@@ -249,8 +249,8 @@ void PairBuckLongCoulLong::init_style()
   // set rRESPA cutoffs
 
   if (utils::strmatch(update->integrate_style,"^respa") &&
-      (dynamic_cast<Respa *>( update->integrate))->level_inner >= 0)
-    cut_respa = (dynamic_cast<Respa *>( update->integrate))->cutoff;
+      (dynamic_cast<Respa *>(update->integrate))->level_inner >= 0)
+    cut_respa = (dynamic_cast<Respa *>(update->integrate))->cutoff;
   else cut_respa = nullptr;
 
   // setup force tables
@@ -264,7 +264,7 @@ void PairBuckLongCoulLong::init_style()
     int list_style = NeighConst::REQ_DEFAULT;
 
     if (update->whichflag == 1 && utils::strmatch(update->integrate_style, "^respa")) {
-      auto respa = dynamic_cast<Respa *>( update->integrate);
+      auto respa = dynamic_cast<Respa *>(update->integrate);
       if (respa->level_inner >= 0) list_style = NeighConst::REQ_RESPA_INOUT;
       if (respa->level_middle >= 0) list_style = NeighConst::REQ_RESPA_ALL;
     }
diff --git a/src/KSPACE/pair_lj_charmm_coul_long.cpp b/src/KSPACE/pair_lj_charmm_coul_long.cpp
index d8d13dbceb..3d88d914cb 100644
--- a/src/KSPACE/pair_lj_charmm_coul_long.cpp
+++ b/src/KSPACE/pair_lj_charmm_coul_long.cpp
@@ -690,7 +690,7 @@ void PairLJCharmmCoulLong::init_style()
   int list_style = NeighConst::REQ_DEFAULT;
 
   if (update->whichflag == 1 && utils::strmatch(update->integrate_style, "^respa")) {
-    auto respa = dynamic_cast<Respa *>( update->integrate);
+    auto respa = dynamic_cast<Respa *>(update->integrate);
     if (respa->level_inner >= 0) list_style = NeighConst::REQ_RESPA_INOUT;
     if (respa->level_middle >= 0) list_style = NeighConst::REQ_RESPA_ALL;
   }
@@ -713,8 +713,8 @@ void PairLJCharmmCoulLong::init_style()
   // set & error check interior rRESPA cutoffs
 
   if (utils::strmatch(update->integrate_style,"^respa") &&
-      (dynamic_cast<Respa *>( update->integrate))->level_inner >= 0) {
-    cut_respa = (dynamic_cast<Respa *>( update->integrate))->cutoff;
+      (dynamic_cast<Respa *>(update->integrate))->level_inner >= 0) {
+    cut_respa = (dynamic_cast<Respa *>(update->integrate))->cutoff;
     cut_in_off = cut_respa[0];
     cut_in_on = cut_respa[1];
     cut_out_on = cut_respa[2];
diff --git a/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp b/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp
index 2c679ee899..98fb162872 100644
--- a/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp
+++ b/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp
@@ -741,7 +741,7 @@ void PairLJCharmmfswCoulLong::init_style()
   int list_style = NeighConst::REQ_DEFAULT;
 
   if (update->whichflag == 1 && utils::strmatch(update->integrate_style, "^respa")) {
-    auto respa = dynamic_cast<Respa *>( update->integrate);
+    auto respa = dynamic_cast<Respa *>(update->integrate);
     if (respa->level_inner >= 0) list_style = NeighConst::REQ_RESPA_INOUT;
     if (respa->level_middle >= 0) list_style = NeighConst::REQ_RESPA_ALL;
   }
@@ -775,8 +775,8 @@ void PairLJCharmmfswCoulLong::init_style()
   // set & error check interior rRESPA cutoffs
 
   if (utils::strmatch(update->integrate_style,"^respa") &&
-      (dynamic_cast<Respa *>( update->integrate))->level_inner >= 0) {
-    cut_respa = (dynamic_cast<Respa *>( update->integrate))->cutoff;
+      (dynamic_cast<Respa *>(update->integrate))->level_inner >= 0) {
+    cut_respa = (dynamic_cast<Respa *>(update->integrate))->cutoff;
     if (MIN(cut_lj,cut_coul) < cut_respa[3])
       error->all(FLERR,"Pair cutoff < Respa interior cutoff");
     if (cut_lj_inner < cut_respa[1])
diff --git a/src/KSPACE/pair_lj_cut_coul_long.cpp b/src/KSPACE/pair_lj_cut_coul_long.cpp
index 4f9f62ed2f..cd4c89bef6 100644
--- a/src/KSPACE/pair_lj_cut_coul_long.cpp
+++ b/src/KSPACE/pair_lj_cut_coul_long.cpp
@@ -658,7 +658,7 @@ void PairLJCutCoulLong::init_style()
   int list_style = NeighConst::REQ_DEFAULT;
 
   if (update->whichflag == 1 && utils::strmatch(update->integrate_style, "^respa")) {
-    auto respa = dynamic_cast<Respa *>( update->integrate);
+    auto respa = dynamic_cast<Respa *>(update->integrate);
     if (respa->level_inner >= 0) list_style = NeighConst::REQ_RESPA_INOUT;
     if (respa->level_middle >= 0) list_style = NeighConst::REQ_RESPA_ALL;
   }
@@ -669,8 +669,8 @@ void PairLJCutCoulLong::init_style()
   // set rRESPA cutoffs
 
   if (utils::strmatch(update->integrate_style,"^respa") &&
-      (dynamic_cast<Respa *>( update->integrate))->level_inner >= 0)
-    cut_respa = (dynamic_cast<Respa *>( update->integrate))->cutoff;
+      (dynamic_cast<Respa *>(update->integrate))->level_inner >= 0)
+    cut_respa = (dynamic_cast<Respa *>(update->integrate))->cutoff;
   else cut_respa = nullptr;
 
   // insure use of KSpace long-range solver, set g_ewald
diff --git a/src/KSPACE/pair_lj_long_coul_long.cpp b/src/KSPACE/pair_lj_long_coul_long.cpp
index e3115603c0..5f77009d6c 100644
--- a/src/KSPACE/pair_lj_long_coul_long.cpp
+++ b/src/KSPACE/pair_lj_long_coul_long.cpp
@@ -242,8 +242,8 @@ void PairLJLongCoulLong::init_style()
   // set rRESPA cutoffs
 
   if (utils::strmatch(update->integrate_style,"^respa") &&
-      (dynamic_cast<Respa *>( update->integrate))->level_inner >= 0)
-    cut_respa = (dynamic_cast<Respa *>( update->integrate))->cutoff;
+      (dynamic_cast<Respa *>(update->integrate))->level_inner >= 0)
+    cut_respa = (dynamic_cast<Respa *>(update->integrate))->cutoff;
   else cut_respa = nullptr;
 
   // setup force tables
@@ -257,7 +257,7 @@ void PairLJLongCoulLong::init_style()
     int list_style = NeighConst::REQ_DEFAULT;
 
     if (update->whichflag == 1 && utils::strmatch(update->integrate_style, "^respa")) {
-      auto respa = dynamic_cast<Respa *>( update->integrate);
+      auto respa = dynamic_cast<Respa *>(update->integrate);
       if (respa->level_inner >= 0) list_style = NeighConst::REQ_RESPA_INOUT;
       if (respa->level_middle >= 0) list_style = NeighConst::REQ_RESPA_ALL;
     }
diff --git a/src/MACHDYN/pair_smd_tlsph.cpp b/src/MACHDYN/pair_smd_tlsph.cpp
index f54d6d939b..845fed3352 100644
--- a/src/MACHDYN/pair_smd_tlsph.cpp
+++ b/src/MACHDYN/pair_smd_tlsph.cpp
@@ -143,11 +143,11 @@ void PairTlsph::PreCompute() {
   int nlocal = atom->nlocal;
   int jnum, jj, i, j, itype, idim;
 
-  tagint **partner = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>( modify->fix[ifix_tlsph]))->partner;
-  int *npartner = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>( modify->fix[ifix_tlsph]))->npartner;
-  float **wfd_list = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>( modify->fix[ifix_tlsph]))->wfd_list;
-  float **wf_list = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>( modify->fix[ifix_tlsph]))->wf_list;
-  float **degradation_ij = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>( modify->fix[ifix_tlsph]))->degradation_ij;
+  tagint **partner = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>(modify->fix[ifix_tlsph]))->partner;
+  int *npartner = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>(modify->fix[ifix_tlsph]))->npartner;
+  float **wfd_list = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>(modify->fix[ifix_tlsph]))->wfd_list;
+  float **wf_list = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>(modify->fix[ifix_tlsph]))->wf_list;
+  float **degradation_ij = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>(modify->fix[ifix_tlsph]))->degradation_ij;
   double r0, r0Sq, wf, wfd, h, irad, voli, volj, scale, shepardWeight;
   Vector3d dx, dx0, dv, g;
   Matrix3d Ktmp, Ftmp, Fdottmp, L, U, eye;
@@ -421,12 +421,12 @@ void PairTlsph::ComputeForces(int eflag, int vflag) {
   Vector3d xi, xj, vi, vj, f_visc, sumForces, f_spring;
   int periodic = (domain->xperiodic || domain->yperiodic || domain->zperiodic);
 
-  tagint **partner = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>( modify->fix[ifix_tlsph]))->partner;
-  int *npartner = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>( modify->fix[ifix_tlsph]))->npartner;
-  float **wfd_list = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>( modify->fix[ifix_tlsph]))->wfd_list;
-  float **wf_list = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>( modify->fix[ifix_tlsph]))->wf_list;
-  float **degradation_ij = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>( modify->fix[ifix_tlsph]))->degradation_ij;
-  float **energy_per_bond = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>( modify->fix[ifix_tlsph]))->energy_per_bond;
+  tagint **partner = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>(modify->fix[ifix_tlsph]))->partner;
+  int *npartner = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>(modify->fix[ifix_tlsph]))->npartner;
+  float **wfd_list = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>(modify->fix[ifix_tlsph]))->wfd_list;
+  float **wf_list = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>(modify->fix[ifix_tlsph]))->wf_list;
+  float **degradation_ij = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>(modify->fix[ifix_tlsph]))->degradation_ij;
+  float **energy_per_bond = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>(modify->fix[ifix_tlsph]))->energy_per_bond;
   Matrix3d eye;
   eye.setIdentity();
 
@@ -1612,7 +1612,7 @@ void PairTlsph::init_style() {
     fixarg[2] = (char *) "SMD_TLSPH_NEIGHBORS";
     modify->add_fix(3, fixarg);
     delete[] fixarg;
-    fix_tlsph_reference_configuration = dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>( modify->fix[modify->nfix - 1]);
+    fix_tlsph_reference_configuration = dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>(modify->fix[modify->nfix - 1]);
     fix_tlsph_reference_configuration->pair = this;
   }
 
diff --git a/src/MANIFOLD/fix_manifoldforce.cpp b/src/MANIFOLD/fix_manifoldforce.cpp
index f362106d3f..c72a399e85 100644
--- a/src/MANIFOLD/fix_manifoldforce.cpp
+++ b/src/MANIFOLD/fix_manifoldforce.cpp
@@ -124,11 +124,11 @@ void FixManifoldForce::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    int nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    int nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
     for (int ilevel = 0; ilevel < nlevels_respa; ilevel++) {
-      (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel);
       post_force_respa(vflag,ilevel,0);
-      (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel);
     }
   }
 }
diff --git a/src/MANYBODY/fix_qeq_comb.cpp b/src/MANYBODY/fix_qeq_comb.cpp
index de71b7d505..6edd2fbbb0 100644
--- a/src/MANYBODY/fix_qeq_comb.cpp
+++ b/src/MANYBODY/fix_qeq_comb.cpp
@@ -119,14 +119,14 @@ void FixQEQComb::init()
   if (!atom->q_flag)
     error->all(FLERR,"Fix qeq/comb requires atom attribute q");
 
-  comb3 = dynamic_cast<PairComb3 *>( force->pair_match("^comb3",0));
-  if (!comb3) comb = dynamic_cast<PairComb *>( force->pair_match("^comb",0));
+  comb3 = dynamic_cast<PairComb3 *>(force->pair_match("^comb3",0));
+  if (!comb3) comb = dynamic_cast<PairComb *>(force->pair_match("^comb",0));
 
   if (comb == nullptr && comb3 == nullptr)
     error->all(FLERR,"Must use pair_style comb or comb3 with fix qeq/comb");
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 
@@ -154,9 +154,9 @@ void FixQEQComb::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
   firstflag = 0;
 }
diff --git a/src/MC/fix_bond_break.cpp b/src/MC/fix_bond_break.cpp
index 5453250250..5261fc11a6 100644
--- a/src/MC/fix_bond_break.cpp
+++ b/src/MC/fix_bond_break.cpp
@@ -149,7 +149,7 @@ int FixBondBreak::setmask()
 void FixBondBreak::init()
 {
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 
   // enable angle/dihedral/improper breaking if any defined
 
diff --git a/src/MC/fix_bond_create.cpp b/src/MC/fix_bond_create.cpp
index d51f01b4a3..b773de0392 100644
--- a/src/MC/fix_bond_create.cpp
+++ b/src/MC/fix_bond_create.cpp
@@ -235,7 +235,7 @@ int FixBondCreate::setmask()
 void FixBondCreate::init()
 {
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 
   // check cutoff for iatomtype,jatomtype
 
diff --git a/src/MISC/fix_imd.cpp b/src/MISC/fix_imd.cpp
index 7438ccf60a..d979766a5d 100644
--- a/src/MISC/fix_imd.cpp
+++ b/src/MISC/fix_imd.cpp
@@ -590,7 +590,7 @@ int FixIMD::setmask()
 void FixIMD::init()
 {
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/MOLECULE/fix_cmap.cpp b/src/MOLECULE/fix_cmap.cpp
index 88e4ce899b..f74c05ef06 100644
--- a/src/MOLECULE/fix_cmap.cpp
+++ b/src/MOLECULE/fix_cmap.cpp
@@ -189,7 +189,7 @@ void FixCMAP::init()
   newton_bond = force->newton_bond;
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 }
@@ -203,9 +203,9 @@ void FixCMAP::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/OPENMP/fix_nh_asphere_omp.cpp b/src/OPENMP/fix_nh_asphere_omp.cpp
index 306811bacf..9023d03b76 100644
--- a/src/OPENMP/fix_nh_asphere_omp.cpp
+++ b/src/OPENMP/fix_nh_asphere_omp.cpp
@@ -43,7 +43,7 @@ FixNHAsphereOMP::FixNHAsphereOMP(LAMMPS *lmp, int narg, char **arg) :
 
 void FixNHAsphereOMP::init()
 {
-  avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
   if (!avec)
     error->all(FLERR,"Compute nvt/nph/npt asphere requires atom style ellipsoid");
 
diff --git a/src/OPENMP/fix_nvt_sllod_omp.cpp b/src/OPENMP/fix_nvt_sllod_omp.cpp
index e08e888344..3e5c7f2d75 100644
--- a/src/OPENMP/fix_nvt_sllod_omp.cpp
+++ b/src/OPENMP/fix_nvt_sllod_omp.cpp
@@ -79,7 +79,7 @@ void FixNVTSllodOMP::init()
   int i;
   for (i = 0; i < modify->nfix; i++)
     if (utils::strmatch(modify->fix[i]->style,"^deform")) {
-      if ((dynamic_cast<FixDeform *>( modify->fix[i]))->remapflag != Domain::V_REMAP)
+      if ((dynamic_cast<FixDeform *>(modify->fix[i]))->remapflag != Domain::V_REMAP)
         error->all(FLERR,"Using fix nvt/sllod/omp with inconsistent fix "
                    "deform remap option");
       break;
diff --git a/src/ORIENT/fix_orient_bcc.cpp b/src/ORIENT/fix_orient_bcc.cpp
index 755d34c908..5a548f9154 100644
--- a/src/ORIENT/fix_orient_bcc.cpp
+++ b/src/ORIENT/fix_orient_bcc.cpp
@@ -201,7 +201,7 @@ int FixOrientBCC::setmask()
 void FixOrientBCC::init()
 {
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 
@@ -224,9 +224,9 @@ void FixOrientBCC::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/ORIENT/fix_orient_eco.cpp b/src/ORIENT/fix_orient_eco.cpp
index ccc96ef161..d017b9575f 100644
--- a/src/ORIENT/fix_orient_eco.cpp
+++ b/src/ORIENT/fix_orient_eco.cpp
@@ -176,7 +176,7 @@ void FixOrientECO::init() {
   MPI_Bcast(&inv_norm_fac, 1, MPI_DOUBLE, 0, world);
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels - 1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels - 1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level, ilevel_respa);
   }
 
@@ -197,9 +197,9 @@ void FixOrientECO::setup(int vflag) {
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa, 0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/ORIENT/fix_orient_fcc.cpp b/src/ORIENT/fix_orient_fcc.cpp
index bee1c69a71..6ceb9179d5 100644
--- a/src/ORIENT/fix_orient_fcc.cpp
+++ b/src/ORIENT/fix_orient_fcc.cpp
@@ -199,7 +199,7 @@ int FixOrientFCC::setmask()
 void FixOrientFCC::init()
 {
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 
@@ -222,9 +222,9 @@ void FixOrientFCC::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/QEQ/fix_qeq.cpp b/src/QEQ/fix_qeq.cpp
index 0b80de49a0..fd02f8f240 100644
--- a/src/QEQ/fix_qeq.cpp
+++ b/src/QEQ/fix_qeq.cpp
@@ -308,7 +308,7 @@ void FixQEq::init()
     error->warning(FLERR,"Fix efield is ignored during charge equilibration");
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 
   // compute net charge and print warning if too large
 
diff --git a/src/QEQ/fix_qeq_fire.cpp b/src/QEQ/fix_qeq_fire.cpp
index a12f096df7..b84cb3ca83 100644
--- a/src/QEQ/fix_qeq_fire.cpp
+++ b/src/QEQ/fix_qeq_fire.cpp
@@ -81,8 +81,8 @@ void FixQEqFire::init()
     if (comm->me == 0)
       error->warning(FLERR,"Fix qeq/fire tolerance may be too small for damped fires");
 
-  comb3 = dynamic_cast<PairComb3 *>( force->pair_match("^comb3",0));
-  if (!comb3) comb = dynamic_cast<PairComb *>( force->pair_match("^comb",0));
+  comb3 = dynamic_cast<PairComb3 *>(force->pair_match("^comb3",0));
+  if (!comb3) comb = dynamic_cast<PairComb *>(force->pair_match("^comb",0));
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/QTB/fix_qtb.cpp b/src/QTB/fix_qtb.cpp
index 2c0003b6f4..2f7ce4130a 100644
--- a/src/QTB/fix_qtb.cpp
+++ b/src/QTB/fix_qtb.cpp
@@ -218,7 +218,7 @@ void FixQTB::init()
 
   // respa
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 }
 
 /* ----------------------------------------------------------------------
@@ -229,9 +229,9 @@ void FixQTB::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(nlevels_respa-1);
     post_force_respa(vflag,nlevels_respa-1,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(nlevels_respa-1);
   }
 }
 
diff --git a/src/REACTION/fix_bond_react.cpp b/src/REACTION/fix_bond_react.cpp
index f8aeca7cee..08e7e082a0 100644
--- a/src/REACTION/fix_bond_react.cpp
+++ b/src/REACTION/fix_bond_react.cpp
@@ -789,7 +789,7 @@ void FixBondReact::init()
 {
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 
   // check cutoff for iatomtype,jatomtype
   for (int i = 0; i < nreacts; i++) {
diff --git a/src/REAXFF/compute_spec_atom.cpp b/src/REAXFF/compute_spec_atom.cpp
index 39a9a19b2f..a9cac4a753 100644
--- a/src/REAXFF/compute_spec_atom.cpp
+++ b/src/REAXFF/compute_spec_atom.cpp
@@ -40,7 +40,7 @@ ComputeSpecAtom::ComputeSpecAtom(LAMMPS *lmp, int narg, char **arg) :
   else size_peratom_cols = nvalues;
 
   // get reference to ReaxFF pair style
-  reaxff = dynamic_cast<PairReaxFF *>( force->pair_match("^reax..",0));
+  reaxff = dynamic_cast<PairReaxFF *>(force->pair_match("^reax..",0));
 
   pack_choice = new FnPtrPack[nvalues];
 
diff --git a/src/REAXFF/fix_qeq_reaxff.cpp b/src/REAXFF/fix_qeq_reaxff.cpp
index 4e205c1558..5884c35b58 100644
--- a/src/REAXFF/fix_qeq_reaxff.cpp
+++ b/src/REAXFF/fix_qeq_reaxff.cpp
@@ -141,7 +141,7 @@ FixQEqReaxFF::FixQEqReaxFF(LAMMPS *lmp, int narg, char **arg) :
   // perform initial allocation of atom-based arrays
   // register with Atom class
 
-  reaxff = dynamic_cast<PairReaxFF *>( force->pair_match("^reax..",0));
+  reaxff = dynamic_cast<PairReaxFF *>(force->pair_match("^reax..",0));
 
   s_hist = t_hist = nullptr;
   atom->add_callback(Atom::GROW);
@@ -395,7 +395,7 @@ void FixQEqReaxFF::init()
 
   efield = nullptr;
   auto fixes = modify->get_fix_by_style("^efield");
-  if (fixes.size() == 1) efield = dynamic_cast<FixEfield *>( fixes.front());
+  if (fixes.size() == 1) efield = dynamic_cast<FixEfield *>(fixes.front());
   else if (fixes.size() > 1)
     error->all(FLERR, "There may be only one fix efield instance used with fix {}", style);
 
@@ -423,7 +423,7 @@ void FixQEqReaxFF::init()
   init_taper();
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/REAXFF/fix_reaxff_bonds.cpp b/src/REAXFF/fix_reaxff_bonds.cpp
index 3bb1e44a40..393e22930f 100644
--- a/src/REAXFF/fix_reaxff_bonds.cpp
+++ b/src/REAXFF/fix_reaxff_bonds.cpp
@@ -101,7 +101,7 @@ void FixReaxFFBonds::setup(int /*vflag*/)
 
 void FixReaxFFBonds::init()
 {
-  reaxff = dynamic_cast<PairReaxFF *>( force->pair_match("^reax..",0));
+  reaxff = dynamic_cast<PairReaxFF *>(force->pair_match("^reax..",0));
   if (reaxff == nullptr) error->all(FLERR,"Cannot use fix reaxff/bonds without "
                                 "pair_style reaxff, reaxff/kk, or reaxff/omp");
 }
diff --git a/src/REAXFF/pair_reaxff.cpp b/src/REAXFF/pair_reaxff.cpp
index ad1d47e8c6..39a627de5d 100644
--- a/src/REAXFF/pair_reaxff.cpp
+++ b/src/REAXFF/pair_reaxff.cpp
@@ -373,7 +373,7 @@ void PairReaxFF::init_style()
                    "increased neighbor list skin.");
 
   if (fix_reaxff == nullptr)
-    fix_reaxff = dynamic_cast<FixReaxFF *>( modify->add_fix(fmt::format("{} all REAXFF",fix_id)));
+    fix_reaxff = dynamic_cast<FixReaxFF *>(modify->add_fix(fmt::format("{} all REAXFF",fix_id)));
 }
 
 /* ---------------------------------------------------------------------- */
@@ -467,7 +467,7 @@ void PairReaxFF::compute(int eflag, int vflag)
 
   if (api->system->acks2_flag) {
     auto ifix = modify->get_fix_by_style("^acks2/reax").front();
-    api->workspace->s = (dynamic_cast<FixACKS2ReaxFF*>( ifix))->get_s();
+    api->workspace->s = (dynamic_cast<FixACKS2ReaxFF*>(ifix))->get_s();
   }
 
   // setup data structures
diff --git a/src/REPLICA/compute_event_displace.cpp b/src/REPLICA/compute_event_displace.cpp
index a501dfd4fd..20ec67500c 100644
--- a/src/REPLICA/compute_event_displace.cpp
+++ b/src/REPLICA/compute_event_displace.cpp
@@ -69,7 +69,7 @@ void ComputeEventDisplace::init()
     int ifix = modify->find_fix(id_event);
     if (ifix < 0) error->all(FLERR,
                              "Could not find compute event/displace fix ID");
-    fix_event = dynamic_cast<FixEvent*>( modify->fix[ifix]);
+    fix_event = dynamic_cast<FixEvent*>(modify->fix[ifix]);
 
     if (strcmp(fix_event->style,"EVENT/PRD") != 0 &&
         strcmp(fix_event->style,"EVENT/TAD") != 0 &&
diff --git a/src/REPLICA/hyper.cpp b/src/REPLICA/hyper.cpp
index 122906c6f6..95f912ed4d 100644
--- a/src/REPLICA/hyper.cpp
+++ b/src/REPLICA/hyper.cpp
@@ -89,7 +89,7 @@ void Hyper::command(int narg, char **arg)
   } else {
     int ifix = modify->find_fix(id_fix);
     if (ifix < 0) error->all(FLERR,"Could not find fix ID for hyper");
-    fix_hyper = dynamic_cast<FixHyper *>( modify->fix[ifix]);
+    fix_hyper = dynamic_cast<FixHyper *>(modify->fix[ifix]);
     int dim;
     int *hyperflag = (int *) fix_hyper->extract("hyperflag",dim);
     if (hyperflag == nullptr || *hyperflag == 0)
@@ -101,7 +101,7 @@ void Hyper::command(int narg, char **arg)
 
   // create FixEventHyper class to store event and pre-quench states
 
-  fix_event = dynamic_cast<FixEventHyper *>( modify->add_fix("hyper_event all EVENT/HYPER"));
+  fix_event = dynamic_cast<FixEventHyper *>(modify->add_fix("hyper_event all EVENT/HYPER"));
 
   // create Finish for timing output
 
@@ -112,7 +112,7 @@ void Hyper::command(int narg, char **arg)
 
   int icompute = modify->find_compute(id_compute);
   if (icompute < 0) error->all(FLERR,"Could not find compute ID for hyper");
-  compute_event = dynamic_cast<ComputeEventDisplace *>( modify->compute[icompute]);
+  compute_event = dynamic_cast<ComputeEventDisplace *>(modify->compute[icompute]);
   compute_event->reset_extra_compute_fix("hyper_event");
 
   // reset reneighboring criteria since will perform minimizations
diff --git a/src/REPLICA/neb.cpp b/src/REPLICA/neb.cpp
index 11dae022e4..b58982928a 100644
--- a/src/REPLICA/neb.cpp
+++ b/src/REPLICA/neb.cpp
@@ -178,7 +178,7 @@ void NEB::run()
   if (fixes.size() != 1)
     error->all(FLERR,"NEB requires use of exactly one fix neb instance");
 
-  fneb = dynamic_cast<FixNEB *>( fixes[0]);
+  fneb = dynamic_cast<FixNEB *>(fixes[0]);
   if (verbose) numall =7;
   else  numall = 4;
   memory->create(all,nreplica,numall,"neb:all");
diff --git a/src/RIGID/compute_erotate_rigid.cpp b/src/RIGID/compute_erotate_rigid.cpp
index 3d4ee18003..6c4f395c68 100644
--- a/src/RIGID/compute_erotate_rigid.cpp
+++ b/src/RIGID/compute_erotate_rigid.cpp
@@ -66,8 +66,8 @@ double ComputeERotateRigid::compute_scalar()
 
   if (strncmp(modify->fix[irfix]->style,"rigid",5) == 0) {
     if (strstr(modify->fix[irfix]->style,"/small")) {
-      scalar = (dynamic_cast<FixRigidSmall *>( modify->fix[irfix]))->extract_erotational();
-    } else scalar = (dynamic_cast<FixRigid *>( modify->fix[irfix]))->extract_erotational();
+      scalar = (dynamic_cast<FixRigidSmall *>(modify->fix[irfix]))->extract_erotational();
+    } else scalar = (dynamic_cast<FixRigid *>(modify->fix[irfix]))->extract_erotational();
   }
   scalar *= force->mvv2e;
   return scalar;
diff --git a/src/RIGID/compute_ke_rigid.cpp b/src/RIGID/compute_ke_rigid.cpp
index a063db567a..fa86b996b5 100644
--- a/src/RIGID/compute_ke_rigid.cpp
+++ b/src/RIGID/compute_ke_rigid.cpp
@@ -65,8 +65,8 @@ double ComputeKERigid::compute_scalar()
 
   if (strncmp(modify->fix[irfix]->style,"rigid",5) == 0) {
     if (strstr(modify->fix[irfix]->style,"/small")) {
-      scalar = (dynamic_cast<FixRigidSmall *>( modify->fix[irfix]))->extract_ke();
-    } else scalar = (dynamic_cast<FixRigid *>( modify->fix[irfix]))->extract_ke();
+      scalar = (dynamic_cast<FixRigidSmall *>(modify->fix[irfix]))->extract_ke();
+    } else scalar = (dynamic_cast<FixRigid *>(modify->fix[irfix]))->extract_ke();
   }
   scalar *= force->mvv2e;
   return scalar;
diff --git a/src/RIGID/compute_rigid_local.cpp b/src/RIGID/compute_rigid_local.cpp
index 1884d509d5..bd0db29d20 100644
--- a/src/RIGID/compute_rigid_local.cpp
+++ b/src/RIGID/compute_rigid_local.cpp
@@ -111,7 +111,7 @@ void ComputeRigidLocal::init()
   int ifix = modify->find_fix(idrigid);
   if (ifix < 0)
     error->all(FLERR,"FixRigidSmall ID for compute rigid/local does not exist");
-  fixrigid = dynamic_cast<FixRigidSmall *>( modify->fix[ifix]);
+  fixrigid = dynamic_cast<FixRigidSmall *>(modify->fix[ifix]);
 
   int flag = 0;
   if (strstr(fixrigid->style,"rigid/") == nullptr) flag = 1;
diff --git a/src/RIGID/fix_rigid.cpp b/src/RIGID/fix_rigid.cpp
index aa188c7f61..36490217bf 100644
--- a/src/RIGID/fix_rigid.cpp
+++ b/src/RIGID/fix_rigid.cpp
@@ -676,9 +676,9 @@ void FixRigid::init()
 
   // atom style pointers to particles that store extra info
 
-  avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
-  avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
-  avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
+  avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
+  avec_line = dynamic_cast<AtomVecLine *>(atom->style_match("line"));
+  avec_tri = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
 
   // warn if more than one rigid fix
   // if earlyflag, warn if any post-force fixes come after a rigid fix
@@ -737,7 +737,7 @@ void FixRigid::init()
   dtq = 0.5 * update->dt;
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
 
   // setup rigid bodies, using current atom info. if reinitflag is not set,
   // do the initialization only once, b/c properties may not be re-computable
diff --git a/src/RIGID/fix_rigid_nh.cpp b/src/RIGID/fix_rigid_nh.cpp
index a32a0c9442..9c9d582d94 100644
--- a/src/RIGID/fix_rigid_nh.cpp
+++ b/src/RIGID/fix_rigid_nh.cpp
@@ -270,7 +270,7 @@ void FixRigidNH::init()
 
     for (int i = 0; i < modify->nfix; i++)
       if (strcmp(modify->fix[i]->style,"deform") == 0) {
-        int *dimflag = (dynamic_cast<FixDeform *>( modify->fix[i]))->dimflag;
+        int *dimflag = (dynamic_cast<FixDeform *>(modify->fix[i]))->dimflag;
         if ((p_flag[0] && dimflag[0]) || (p_flag[1] && dimflag[1]) ||
             (p_flag[2] && dimflag[2]))
           error->all(FLERR,"Cannot use fix rigid npt/nph and fix deform on "
diff --git a/src/RIGID/fix_rigid_nh_small.cpp b/src/RIGID/fix_rigid_nh_small.cpp
index 0ca854120e..f0bfa1f50a 100644
--- a/src/RIGID/fix_rigid_nh_small.cpp
+++ b/src/RIGID/fix_rigid_nh_small.cpp
@@ -268,7 +268,7 @@ void FixRigidNHSmall::init()
 
     for (int i = 0; i < modify->nfix; i++)
       if (strcmp(modify->fix[i]->style,"deform") == 0) {
-        int *dimflag = (dynamic_cast<FixDeform *>( modify->fix[i]))->dimflag;
+        int *dimflag = (dynamic_cast<FixDeform *>(modify->fix[i]))->dimflag;
         if ((p_flag[0] && dimflag[0]) || (p_flag[1] && dimflag[1]) ||
             (p_flag[2] && dimflag[2]))
           error->all(FLERR,"Cannot use fix rigid npt/nph and fix deform on "
diff --git a/src/RIGID/fix_rigid_small.cpp b/src/RIGID/fix_rigid_small.cpp
index 8d62164cb5..7ba72d116d 100644
--- a/src/RIGID/fix_rigid_small.cpp
+++ b/src/RIGID/fix_rigid_small.cpp
@@ -432,9 +432,9 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) :
 
   // atom style pointers to particles that store extra info
 
-  avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
-  avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
-  avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
+  avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
+  avec_line = dynamic_cast<AtomVecLine *>(atom->style_match("line"));
+  avec_tri = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
 
   // compute per body forces and torques inside final_integrate() by default
 
@@ -582,7 +582,7 @@ void FixRigidSmall::init()
   dtq = 0.5 * update->dt;
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/RIGID/fix_shake.cpp b/src/RIGID/fix_shake.cpp
index c9d85e10d4..708b27be96 100644
--- a/src/RIGID/fix_shake.cpp
+++ b/src/RIGID/fix_shake.cpp
@@ -367,10 +367,10 @@ void FixShake::init()
   if (utils::strmatch(update->integrate_style,"^respa")) {
     if (update->whichflag > 0) {
       auto fixes = modify->get_fix_by_style("^RESPA");
-      if (fixes.size() > 0) fix_respa = dynamic_cast<FixRespa *>( fixes.front());
+      if (fixes.size() > 0) fix_respa = dynamic_cast<FixRespa *>(fixes.front());
       else error->all(FLERR,"Run style respa did not create fix RESPA");
     }
-    auto respa_style = dynamic_cast<Respa *>( update->integrate);
+    auto respa_style = dynamic_cast<Respa *>(update->integrate);
     nlevels_respa = respa_style->nlevels;
     loop_respa = respa_style->loop;
     step_respa = respa_style->step;
@@ -3026,9 +3026,9 @@ void FixShake::shake_end_of_step(int vflag) {
     // apply correction to all rRESPA levels
 
     for (int ilevel = 0; ilevel < nlevels_respa; ilevel++) {
-      (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel);
       FixShake::post_force_respa(vflag,ilevel,loop_respa[ilevel]-1);
-      (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel);
     }
     if (!rattle) dtf_inner = step_respa[0] * force->ftm2v;
   }
diff --git a/src/SHOCK/fix_msst.cpp b/src/SHOCK/fix_msst.cpp
index 061de7b57a..b896edbe2a 100644
--- a/src/SHOCK/fix_msst.cpp
+++ b/src/SHOCK/fix_msst.cpp
@@ -302,7 +302,7 @@ void FixMSST::init()
   if (dftb) {
     for (int i = 0; i < modify->nfix; i++)
       if (utils::strmatch(modify->fix[i]->style,"^external$"))
-        fix_external = dynamic_cast<FixExternal *>( modify->fix[i]);
+        fix_external = dynamic_cast<FixExternal *>(modify->fix[i]);
     if (fix_external == nullptr)
       error->all(FLERR,"Fix msst dftb cannot be used w/out fix external");
   }
diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp
index 5667ab767d..7f7951ebf8 100644
--- a/src/SPIN/compute_spin.cpp
+++ b/src/SPIN/compute_spin.cpp
@@ -112,11 +112,11 @@ void ComputeSpin::init()
   int count = 0;
   if (npairspin == 1) {
     count = 1;
-    spin_pairs[0] = dynamic_cast<PairSpin *>( force->pair_match("^spin",0,0));
+    spin_pairs[0] = dynamic_cast<PairSpin *>(force->pair_match("^spin",0,0));
   } else if (npairspin > 1) {
     for (int i = 0; i<npairs; i++) {
       if (force->pair_match("^spin",0,i)) {
-        spin_pairs[count] = dynamic_cast<PairSpin *>( force->pair_match("^spin",0,i));
+        spin_pairs[count] = dynamic_cast<PairSpin *>(force->pair_match("^spin",0,i));
         count++;
       }
     }
@@ -141,7 +141,7 @@ void ComputeSpin::init()
   for (iforce = 0; iforce < modify->nfix; iforce++) {
     if (utils::strmatch(modify->fix[iforce]->style,"^precession/spin")) {
       precession_spin_flag = 1;
-      lockprecessionspin = dynamic_cast<FixPrecessionSpin *>( modify->fix[iforce]);
+      lockprecessionspin = dynamic_cast<FixPrecessionSpin *>(modify->fix[iforce]);
     }
   }
 }
diff --git a/src/SPIN/fix_langevin_spin.cpp b/src/SPIN/fix_langevin_spin.cpp
index 18c4045d7a..a8d6130a7c 100644
--- a/src/SPIN/fix_langevin_spin.cpp
+++ b/src/SPIN/fix_langevin_spin.cpp
@@ -119,9 +119,9 @@ void FixLangevinSpin::init()
 void FixLangevinSpin::setup(int vflag)
 {
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(nlevels_respa-1);
     post_force_respa(vflag,nlevels_respa-1,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(nlevels_respa-1);
   } else post_force(vflag);
 }
 
diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp
index 3845fb7488..d58c4f5a27 100644
--- a/src/SPIN/fix_nve_spin.cpp
+++ b/src/SPIN/fix_nve_spin.cpp
@@ -206,11 +206,11 @@ void FixNVESpin::init()
   int count1 = 0;
   if (npairspin == 1) {
     count1 = 1;
-    spin_pairs[0] = dynamic_cast<PairSpin *>( force->pair_match("^spin",0,0));
+    spin_pairs[0] = dynamic_cast<PairSpin *>(force->pair_match("^spin",0,0));
   } else if (npairspin > 1) {
     for (int i = 0; i<npairs; i++) {
       if (force->pair_match("^spin",0,i)) {
-        spin_pairs[count1] = dynamic_cast<PairSpin *>( force->pair_match("^spin",0,i));
+        spin_pairs[count1] = dynamic_cast<PairSpin *>(force->pair_match("^spin",0,i));
         count1++;
       }
     }
@@ -254,7 +254,7 @@ void FixNVESpin::init()
     for (iforce = 0; iforce < modify->nfix; iforce++) {
       if (utils::strmatch(modify->fix[iforce]->style,"^precession/spin")) {
         precession_spin_flag = 1;
-        lockprecessionspin[count2] = dynamic_cast<FixPrecessionSpin *>( modify->fix[iforce]);
+        lockprecessionspin[count2] = dynamic_cast<FixPrecessionSpin *>(modify->fix[iforce]);
         count2++;
       }
     }
@@ -287,7 +287,7 @@ void FixNVESpin::init()
     for (iforce = 0; iforce < modify->nfix; iforce++) {
       if (utils::strmatch(modify->fix[iforce]->style,"^langevin/spin")) {
         maglangevin_flag = 1;
-        locklangevinspin[count2] = dynamic_cast<FixLangevinSpin *>( modify->fix[iforce]);
+        locklangevinspin[count2] = dynamic_cast<FixLangevinSpin *>(modify->fix[iforce]);
         count2++;
       }
     }
@@ -301,7 +301,7 @@ void FixNVESpin::init()
   for (iforce = 0; iforce < modify->nfix; iforce++) {
     if (utils::strmatch(modify->fix[iforce]->style,"^setforce/spin")) {
       setforce_spin_flag = 1;
-      locksetforcespin = dynamic_cast<FixSetForceSpin *>( modify->fix[iforce]);
+      locksetforcespin = dynamic_cast<FixSetForceSpin *>(modify->fix[iforce]);
     }
   }
 
diff --git a/src/SPIN/fix_precession_spin.cpp b/src/SPIN/fix_precession_spin.cpp
index 0d189db9ff..486ece82b2 100644
--- a/src/SPIN/fix_precession_spin.cpp
+++ b/src/SPIN/fix_precession_spin.cpp
@@ -273,7 +273,7 @@ void FixPrecessionSpin::init()
   K6h = K6/hbar;
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 
@@ -305,9 +305,9 @@ void FixPrecessionSpin::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/SPIN/neb_spin.cpp b/src/SPIN/neb_spin.cpp
index 5fbf8d67f6..37b324c471 100644
--- a/src/SPIN/neb_spin.cpp
+++ b/src/SPIN/neb_spin.cpp
@@ -172,7 +172,7 @@ void NEBSpin::run()
   if (fixes.size() != 1)
     error->all(FLERR,"NEBSpin requires use of exactly one fix neb/spin instance");
 
-  fneb = dynamic_cast<FixNEBSpin *>( fixes[0]);
+  fneb = dynamic_cast<FixNEBSpin *>(fixes[0]);
   if (verbose) numall =7;
   else  numall = 4;
   memory->create(all,nreplica,numall,"neb:all");
diff --git a/src/SPIN/pair_spin.cpp b/src/SPIN/pair_spin.cpp
index 606b19da48..15446a2b83 100644
--- a/src/SPIN/pair_spin.cpp
+++ b/src/SPIN/pair_spin.cpp
@@ -96,7 +96,7 @@ void PairSpin::init_style()
 
   auto fixes = modify->get_fix_by_style("^nve/spin");
   if (fixes.size() == 1)
-    lattice_flag = (dynamic_cast<FixNVESpin *>( fixes.front()))->lattice_flag;
+    lattice_flag = (dynamic_cast<FixNVESpin *>(fixes.front()))->lattice_flag;
   else if (fixes.size() > 1)
     error->warning(FLERR,"Using multiple instances of fix nve/spin or neb/spin");
 
diff --git a/src/UEF/compute_pressure_uef.cpp b/src/UEF/compute_pressure_uef.cpp
index c26623dca9..16fe6137bf 100644
--- a/src/UEF/compute_pressure_uef.cpp
+++ b/src/UEF/compute_pressure_uef.cpp
@@ -57,7 +57,7 @@ void ComputePressureUef::init()
   if (i==modify->nfix)
     error->all(FLERR,"Can't use compute pressure/uef without defining a fix nvt/npt/uef");
   ifix_uef=i;
-  (dynamic_cast<FixNHUef*>( modify->fix[ifix_uef]))->get_ext_flags(ext_flags);
+  (dynamic_cast<FixNHUef*>(modify->fix[ifix_uef]))->get_ext_flags(ext_flags);
 
   if (strcmp(temperature->style,"temp/uef") != 0)
     error->warning(FLERR,"The temperature used in compute pressure/ued is not of style temp/uef");
@@ -127,7 +127,7 @@ void ComputePressureUef::compute_vector()
     else
     {
       double r[3][3];
-      ( dynamic_cast<FixNHUef*>( modify->fix[ifix_uef]))->get_rot(r);
+      ( dynamic_cast<FixNHUef*>(modify->fix[ifix_uef]))->get_rot(r);
       virial_rot(virial,r);
     }
     if (keflag) {
@@ -158,7 +158,7 @@ void ComputePressureUef::compute_vector()
 ------------------------------------------------------------------------- */
 void ComputePressureUef::update_rot()
 {
-    ( dynamic_cast<FixNHUef*>( modify->fix[ifix_uef]))->get_rot(rot);
+    ( dynamic_cast<FixNHUef*>(modify->fix[ifix_uef]))->get_rot(rot);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/UEF/compute_temp_uef.cpp b/src/UEF/compute_temp_uef.cpp
index c6e21b0ea0..4ca84b2044 100644
--- a/src/UEF/compute_temp_uef.cpp
+++ b/src/UEF/compute_temp_uef.cpp
@@ -61,7 +61,7 @@ void ComputeTempUef::compute_vector()
   ComputeTemp::compute_vector();
   if (rot_flag) {
     double rot[3][3];
-    ( dynamic_cast<FixNHUef*>( modify->fix[ifix_uef]))->get_rot(rot);
+    ( dynamic_cast<FixNHUef*>(modify->fix[ifix_uef]))->get_rot(rot);
     virial_rot(vector,rot);
   }
 
diff --git a/src/UEF/dump_cfg_uef.cpp b/src/UEF/dump_cfg_uef.cpp
index 682b9284e1..d72225b238 100644
--- a/src/UEF/dump_cfg_uef.cpp
+++ b/src/UEF/dump_cfg_uef.cpp
@@ -68,8 +68,8 @@ void DumpCFGUef::write_header(bigint n)
   //   so molecules are not split across periodic box boundaries
 
   double box[3][3],rot[3][3];
-  (dynamic_cast<FixNHUef*>( modify->fix[ifix_uef]))->get_box(box);
-  (dynamic_cast<FixNHUef*>( modify->fix[ifix_uef]))->get_rot(rot);
+  (dynamic_cast<FixNHUef*>(modify->fix[ifix_uef]))->get_box(box);
+  (dynamic_cast<FixNHUef*>(modify->fix[ifix_uef]))->get_rot(rot);
   // rot goes from "lab frame" to "upper triangular frame"
   // it's transpose takes the simulation box to the flow frame
   for (int i=0;i<3;i++)
diff --git a/src/UEF/fix_nh_uef.cpp b/src/UEF/fix_nh_uef.cpp
index d6ab9cf054..6502aee7e7 100644
--- a/src/UEF/fix_nh_uef.cpp
+++ b/src/UEF/fix_nh_uef.cpp
@@ -272,9 +272,9 @@ void FixNHUef::setup(int j)
     error->all(FLERR,"Initial box is not close enough to the expected uef box");
 
   uefbox->get_rot(rot);
-  (dynamic_cast<ComputeTempUef*>( temperature))->yes_rot();
-  (dynamic_cast<ComputePressureUef*>( pressure))->in_fix = true;
-  (dynamic_cast<ComputePressureUef*>( pressure))->update_rot();
+  (dynamic_cast<ComputeTempUef*>(temperature))->yes_rot();
+  (dynamic_cast<ComputePressureUef*>(pressure))->in_fix = true;
+  (dynamic_cast<ComputePressureUef*>(pressure))->update_rot();
   FixNH::setup(j);
 }
 
@@ -286,12 +286,12 @@ void FixNHUef::initial_integrate(int vflag)
   inv_rotate_x(rot);
   inv_rotate_v(rot);
   inv_rotate_f(rot);
-  (dynamic_cast<ComputeTempUef*>( temperature))->no_rot();
+  (dynamic_cast<ComputeTempUef*>(temperature))->no_rot();
   FixNH::initial_integrate(vflag);
   rotate_x(rot);
   rotate_v(rot);
   rotate_f(rot);
-  (dynamic_cast<ComputeTempUef*>( temperature))->yes_rot();
+  (dynamic_cast<ComputeTempUef*>(temperature))->yes_rot();
 }
 
 /* ----------------------------------------------------------------------
@@ -302,12 +302,12 @@ void FixNHUef::initial_integrate_respa(int vflag, int ilevel, int iloop)
   inv_rotate_x(rot);
   inv_rotate_v(rot);
   inv_rotate_f(rot);
-  (dynamic_cast<ComputeTempUef*>( temperature))->no_rot();
+  (dynamic_cast<ComputeTempUef*>(temperature))->no_rot();
   FixNH::initial_integrate_respa(vflag,ilevel,iloop);
   rotate_x(rot);
   rotate_v(rot);
   rotate_f(rot);
-  (dynamic_cast<ComputeTempUef*>( temperature))->yes_rot();
+  (dynamic_cast<ComputeTempUef*>(temperature))->yes_rot();
 }
 
 /* ----------------------------------------------------------------------
@@ -316,14 +316,14 @@ void FixNHUef::initial_integrate_respa(int vflag, int ilevel, int iloop)
 void FixNHUef::final_integrate()
 {
   // update rot here since it must directly follow the virial calculation
-  (dynamic_cast<ComputePressureUef*>( pressure))->update_rot();
+  (dynamic_cast<ComputePressureUef*>(pressure))->update_rot();
   inv_rotate_v(rot);
   inv_rotate_f(rot);
-  (dynamic_cast<ComputeTempUef*>( temperature))->no_rot();
+  (dynamic_cast<ComputeTempUef*>(temperature))->no_rot();
   FixNH::final_integrate();
   rotate_v(rot);
   rotate_f(rot);
-  (dynamic_cast<ComputeTempUef*>( temperature))->yes_rot();
+  (dynamic_cast<ComputeTempUef*>(temperature))->yes_rot();
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/atom.cpp b/src/atom.cpp
index c54b7cec4c..1ae9c588a9 100644
--- a/src/atom.cpp
+++ b/src/atom.cpp
@@ -772,7 +772,7 @@ AtomVec *Atom::style_match(const char *style)
 {
   if (strcmp(atom_style,style) == 0) return avec;
   else if (strcmp(atom_style,"hybrid") == 0) {
-    auto avec_hybrid = dynamic_cast<AtomVecHybrid *>( avec);
+    auto avec_hybrid = dynamic_cast<AtomVecHybrid *>(avec);
     for (int i = 0; i < avec_hybrid->nstyles; i++)
       if (strcmp(avec_hybrid->keywords[i],style) == 0)
         return avec_hybrid->styles[i];
@@ -1831,7 +1831,7 @@ int Atom::shape_consistency(int itype, double &shapex, double &shapey, double &s
   double one[3] = {-1.0, -1.0, -1.0};
   double *shape;
 
-  auto avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( style_match("ellipsoid"));
+  auto avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>(style_match("ellipsoid"));
   auto bonus = avec_ellipsoid->bonus;
 
   int flag = 0;
diff --git a/src/balance.cpp b/src/balance.cpp
index 1060dc63f5..8f64aec95c 100644
--- a/src/balance.cpp
+++ b/src/balance.cpp
@@ -496,8 +496,8 @@ void Balance::weight_storage(char *prefix)
   if (prefix) cmd = prefix;
   cmd += "IMBALANCE_WEIGHTS";
 
-  fixstore = dynamic_cast<FixStore *>( modify->get_fix_by_id(cmd));
-  if (!fixstore) fixstore = dynamic_cast<FixStore *>( modify->add_fix(cmd + " all STORE peratom 0 1"));
+  fixstore = dynamic_cast<FixStore *>(modify->get_fix_by_id(cmd));
+  if (!fixstore) fixstore = dynamic_cast<FixStore *>(modify->add_fix(cmd + " all STORE peratom 0 1"));
 
   // do not carry weights with atoms during normal atom migration
 
diff --git a/src/compute_chunk_spread_atom.cpp b/src/compute_chunk_spread_atom.cpp
index c613afc0e3..c364bf0456 100644
--- a/src/compute_chunk_spread_atom.cpp
+++ b/src/compute_chunk_spread_atom.cpp
@@ -184,7 +184,7 @@ void ComputeChunkSpreadAtom::init_chunk()
   int icompute = modify->find_compute(idchunk);
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for compute chunk/spread/atom");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
     error->all(FLERR,"Compute chunk/spread/atom does not use chunk/atom compute");
 }
diff --git a/src/compute_com_chunk.cpp b/src/compute_com_chunk.cpp
index ecbde4831c..2a024fd214 100644
--- a/src/compute_com_chunk.cpp
+++ b/src/compute_com_chunk.cpp
@@ -75,7 +75,7 @@ void ComputeCOMChunk::init()
   int icompute = modify->find_compute(idchunk);
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for compute com/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
     error->all(FLERR,"Compute com/chunk does not use chunk/atom compute");
 }
@@ -180,7 +180,7 @@ void ComputeCOMChunk::lock_disable()
 {
   int icompute = modify->find_compute(idchunk);
   if (icompute >= 0) {
-    cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+    cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
     cchunk->lockcount--;
   }
 }
diff --git a/src/compute_dipole_chunk.cpp b/src/compute_dipole_chunk.cpp
index b19d8150bb..a7609842d1 100644
--- a/src/compute_dipole_chunk.cpp
+++ b/src/compute_dipole_chunk.cpp
@@ -94,7 +94,7 @@ void ComputeDipoleChunk::init()
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for "
                "compute dipole/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
     error->all(FLERR,"Compute dipole/chunk does not use chunk/atom compute");
 
@@ -232,7 +232,7 @@ void ComputeDipoleChunk::lock_disable()
 {
   int icompute = modify->find_compute(idchunk);
   if (icompute >= 0) {
-    cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+    cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
     cchunk->lockcount--;
   }
 }
diff --git a/src/compute_displace_atom.cpp b/src/compute_displace_atom.cpp
index 2b30d174d6..66bfe6430c 100644
--- a/src/compute_displace_atom.cpp
+++ b/src/compute_displace_atom.cpp
@@ -120,7 +120,7 @@ void ComputeDisplaceAtom::init()
 {
   // set fix which stores original atom coords
 
-  fix = dynamic_cast<FixStore *>( modify->get_fix_by_id(id_fix));
+  fix = dynamic_cast<FixStore *>(modify->get_fix_by_id(id_fix));
   if (!fix) error->all(FLERR,"Could not find compute displace/atom fix with ID {}", id_fix);
 
   if (refreshflag) {
diff --git a/src/compute_gyration_chunk.cpp b/src/compute_gyration_chunk.cpp
index 02bf3508b2..5432a15fa6 100644
--- a/src/compute_gyration_chunk.cpp
+++ b/src/compute_gyration_chunk.cpp
@@ -95,7 +95,7 @@ void ComputeGyrationChunk::init()
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for "
                "compute gyration/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
     error->all(FLERR,"Compute gyration/chunk does not use chunk/atom compute");
 }
@@ -286,7 +286,7 @@ void ComputeGyrationChunk::lock_disable()
 {
   int icompute = modify->find_compute(idchunk);
   if (icompute >= 0) {
-    cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+    cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
     cchunk->lockcount--;
   }
 }
diff --git a/src/compute_inertia_chunk.cpp b/src/compute_inertia_chunk.cpp
index 93163a115c..ee94231c5b 100644
--- a/src/compute_inertia_chunk.cpp
+++ b/src/compute_inertia_chunk.cpp
@@ -74,7 +74,7 @@ void ComputeInertiaChunk::init()
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for "
                "compute inertia/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
     error->all(FLERR,"Compute inertia/chunk does not use chunk/atom compute");
 }
@@ -189,7 +189,7 @@ void ComputeInertiaChunk::lock_disable()
 {
   int icompute = modify->find_compute(idchunk);
   if (icompute >= 0) {
-    cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+    cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
     cchunk->lockcount--;
   }
 }
diff --git a/src/compute_msd_chunk.cpp b/src/compute_msd_chunk.cpp
index 4bcf5794d1..cc2963ba97 100644
--- a/src/compute_msd_chunk.cpp
+++ b/src/compute_msd_chunk.cpp
@@ -85,7 +85,7 @@ void ComputeMSDChunk::init()
   int icompute = modify->find_compute(idchunk);
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for compute msd/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
     error->all(FLERR,"Compute msd/chunk does not use chunk/atom compute");
 
@@ -93,7 +93,7 @@ void ComputeMSDChunk::init()
   // if firstflag, will be created in setup()
 
   if (!firstflag) {
-    fix = dynamic_cast<FixStore *>( modify->get_fix_by_id(id_fix));
+    fix = dynamic_cast<FixStore *>(modify->get_fix_by_id(id_fix));
     if (!fix) error->all(FLERR,"Could not find compute msd/chunk fix with ID {}", id_fix);
   }
 }
@@ -235,7 +235,7 @@ void ComputeMSDChunk::lock_disable()
 {
   int icompute = modify->find_compute(idchunk);
   if (icompute >= 0) {
-    cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+    cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
     cchunk->lockcount--;
   }
 }
diff --git a/src/compute_omega_chunk.cpp b/src/compute_omega_chunk.cpp
index 96f3e56b02..50c42b6501 100644
--- a/src/compute_omega_chunk.cpp
+++ b/src/compute_omega_chunk.cpp
@@ -81,7 +81,7 @@ void ComputeOmegaChunk::init()
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for "
                "compute omega/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
     error->all(FLERR,"Compute omega/chunk does not use chunk/atom compute");
 }
@@ -313,7 +313,7 @@ void ComputeOmegaChunk::lock_disable()
 {
   int icompute = modify->find_compute(idchunk);
   if (icompute >= 0) {
-    cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+    cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
     cchunk->lockcount--;
   }
 }
diff --git a/src/compute_pressure.cpp b/src/compute_pressure.cpp
index 925649b97b..4c63505954 100644
--- a/src/compute_pressure.cpp
+++ b/src/compute_pressure.cpp
@@ -202,7 +202,7 @@ void ComputePressure::init()
     vptr = new double*[nvirial];
     nvirial = 0;
     if (pairhybridflag && force->pair) {
-      auto ph = dynamic_cast<PairHybrid *>( force->pair);
+      auto ph = dynamic_cast<PairHybrid *>(force->pair);
       ph->no_virial_fdotr_compute = 1;
       vptr[nvirial++] = pairhybrid->virial;
     }
diff --git a/src/compute_property_atom.cpp b/src/compute_property_atom.cpp
index 53d70c900b..ac5dd39dee 100644
--- a/src/compute_property_atom.cpp
+++ b/src/compute_property_atom.cpp
@@ -216,39 +216,39 @@ ComputePropertyAtom::ComputePropertyAtom(LAMMPS *lmp, int narg, char **arg) :
       pack_choice[i] = &ComputePropertyAtom::pack_angmomz;
 
     } else if (strcmp(arg[iarg],"shapex") == 0) {
-      avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+      avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
       if (!avec_ellipsoid) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
       pack_choice[i] = &ComputePropertyAtom::pack_shapex;
     } else if (strcmp(arg[iarg],"shapey") == 0) {
-      avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+      avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
       if (!avec_ellipsoid) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
       pack_choice[i] = &ComputePropertyAtom::pack_shapey;
     } else if (strcmp(arg[iarg],"shapez") == 0) {
-      avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+      avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
       if (!avec_ellipsoid) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
       pack_choice[i] = &ComputePropertyAtom::pack_shapez;
 
     } else if (strcmp(arg[iarg],"quatw") == 0) {
-      avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
-      avec_body = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+      avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
+      avec_body = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
       if (!avec_ellipsoid && !avec_body && !atom->quat_flag)
         error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
       pack_choice[i] = &ComputePropertyAtom::pack_quatw;
     } else if (strcmp(arg[iarg],"quati") == 0) {
-      avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
-      avec_body = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+      avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
+      avec_body = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
       if (!avec_ellipsoid && !avec_body && !atom->quat_flag)
         error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
       pack_choice[i] = &ComputePropertyAtom::pack_quati;
     } else if (strcmp(arg[iarg],"quatj") == 0) {
-      avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
-      avec_body = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+      avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
+      avec_body = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
       if (!avec_ellipsoid && !avec_body && !atom->quat_flag)
         error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
       pack_choice[i] = &ComputePropertyAtom::pack_quatj;
     } else if (strcmp(arg[iarg],"quatk") == 0) {
-      avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
-      avec_body = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+      avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
+      avec_body = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
       if (!avec_ellipsoid && !avec_body && !atom->quat_flag)
         error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
       pack_choice[i] = &ComputePropertyAtom::pack_quatk;
@@ -267,65 +267,65 @@ ComputePropertyAtom::ComputePropertyAtom(LAMMPS *lmp, int narg, char **arg) :
       pack_choice[i] = &ComputePropertyAtom::pack_tqz;
 
     } else if (strcmp(arg[iarg],"end1x") == 0) {
-      avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
+      avec_line = dynamic_cast<AtomVecLine *>(atom->style_match("line"));
       if (!avec_line) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
       pack_choice[i] = &ComputePropertyAtom::pack_end1x;
     } else if (strcmp(arg[iarg],"end1y") == 0) {
-      avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
+      avec_line = dynamic_cast<AtomVecLine *>(atom->style_match("line"));
       if (!avec_line) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
       pack_choice[i] = &ComputePropertyAtom::pack_end1y;
     } else if (strcmp(arg[iarg],"end1z") == 0) {
-      avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
+      avec_line = dynamic_cast<AtomVecLine *>(atom->style_match("line"));
       if (!avec_line) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
       pack_choice[i] = &ComputePropertyAtom::pack_end1z;
     } else if (strcmp(arg[iarg],"end2x") == 0) {
-      avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
+      avec_line = dynamic_cast<AtomVecLine *>(atom->style_match("line"));
       if (!avec_line) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
       pack_choice[i] = &ComputePropertyAtom::pack_end2x;
     } else if (strcmp(arg[iarg],"end2y") == 0) {
-      avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
+      avec_line = dynamic_cast<AtomVecLine *>(atom->style_match("line"));
       if (!avec_line) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
       pack_choice[i] = &ComputePropertyAtom::pack_end2y;
     } else if (strcmp(arg[iarg],"end2z") == 0) {
-      avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
+      avec_line = dynamic_cast<AtomVecLine *>(atom->style_match("line"));
       if (!avec_line) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
       pack_choice[i] = &ComputePropertyAtom::pack_end2z;
 
     } else if (strcmp(arg[iarg],"corner1x") == 0) {
-      avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
+      avec_tri = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
       if (!avec_tri) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
       pack_choice[i] = &ComputePropertyAtom::pack_corner1x;
     } else if (strcmp(arg[iarg],"corner1y") == 0) {
-      avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
+      avec_tri = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
       if (!avec_tri) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
       pack_choice[i] = &ComputePropertyAtom::pack_corner1y;
     } else if (strcmp(arg[iarg],"corner1z") == 0) {
-      avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
+      avec_tri = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
       if (!avec_tri) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
       pack_choice[i] = &ComputePropertyAtom::pack_corner1z;
     } else if (strcmp(arg[iarg],"corner2x") == 0) {
-      avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
+      avec_tri = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
       if (!avec_tri) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
       pack_choice[i] = &ComputePropertyAtom::pack_corner2x;
 
     } else if (strcmp(arg[iarg],"corner2y") == 0) {
-      avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
+      avec_tri = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
       if (!avec_tri) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
       pack_choice[i] = &ComputePropertyAtom::pack_corner2y;
     } else if (strcmp(arg[iarg],"corner2z") == 0) {
-      avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
+      avec_tri = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
       if (!avec_tri) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
       pack_choice[i] = &ComputePropertyAtom::pack_corner2z;
     } else if (strcmp(arg[iarg],"corner3x") == 0) {
-      avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
+      avec_tri = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
       if (!avec_tri) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
       pack_choice[i] = &ComputePropertyAtom::pack_corner3x;
     } else if (strcmp(arg[iarg],"corner3y") == 0) {
-      avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
+      avec_tri = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
       if (!avec_tri) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
       pack_choice[i] = &ComputePropertyAtom::pack_corner3y;
     } else if (strcmp(arg[iarg],"corner3z") == 0) {
-      avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
+      avec_tri = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
       if (!avec_tri) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
       pack_choice[i] = &ComputePropertyAtom::pack_corner3z;
 
@@ -409,10 +409,10 @@ ComputePropertyAtom::~ComputePropertyAtom()
 
 void ComputePropertyAtom::init()
 {
-  avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
-  avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
-  avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
-  avec_body = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+  avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
+  avec_line = dynamic_cast<AtomVecLine *>(atom->style_match("line"));
+  avec_tri = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
+  avec_body = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
 
   // NOTE: could reset custom vector/array indices here, like dump custom does
   //       in case have been deleted
diff --git a/src/compute_property_chunk.cpp b/src/compute_property_chunk.cpp
index 21a04727d0..909ffdbc9e 100644
--- a/src/compute_property_chunk.cpp
+++ b/src/compute_property_chunk.cpp
@@ -115,7 +115,7 @@ void ComputePropertyChunk::init()
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for "
                "compute property/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
     error->all(FLERR,"Compute property/chunk does not use chunk/atom compute");
 }
@@ -196,7 +196,7 @@ void ComputePropertyChunk::lock_disable()
 {
   int icompute = modify->find_compute(idchunk);
   if (icompute >= 0) {
-    cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+    cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
     cchunk->lockcount--;
   }
 }
diff --git a/src/compute_reduce_chunk.cpp b/src/compute_reduce_chunk.cpp
index c6b61418e6..d3bc607959 100644
--- a/src/compute_reduce_chunk.cpp
+++ b/src/compute_reduce_chunk.cpp
@@ -229,7 +229,7 @@ void ComputeReduceChunk::init_chunk()
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for "
                "compute reduce/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
     error->all(FLERR,"Compute reduce/chunk does not use chunk/atom compute");
 }
@@ -451,7 +451,7 @@ void ComputeReduceChunk::lock_disable()
 {
   int icompute = modify->find_compute(idchunk);
   if (icompute >= 0) {
-    cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+    cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
     cchunk->lockcount--;
   }
 }
diff --git a/src/compute_temp_chunk.cpp b/src/compute_temp_chunk.cpp
index c062056c8a..54bf930f96 100644
--- a/src/compute_temp_chunk.cpp
+++ b/src/compute_temp_chunk.cpp
@@ -164,7 +164,7 @@ void ComputeTempChunk::init()
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for "
                "compute temp/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
     error->all(FLERR,"Compute temp/chunk does not use chunk/atom compute");
 
@@ -774,7 +774,7 @@ void ComputeTempChunk::lock_disable()
 {
   int icompute = modify->find_compute(idchunk);
   if (icompute >= 0) {
-    cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+    cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
     cchunk->lockcount--;
   }
 }
diff --git a/src/compute_torque_chunk.cpp b/src/compute_torque_chunk.cpp
index e6af929185..febc286984 100644
--- a/src/compute_torque_chunk.cpp
+++ b/src/compute_torque_chunk.cpp
@@ -73,7 +73,7 @@ void ComputeTorqueChunk::init()
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for "
                "compute torque/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
     error->all(FLERR,"Compute torque/chunk does not use chunk/atom compute");
 }
@@ -185,7 +185,7 @@ void ComputeTorqueChunk::lock_disable()
 {
   int icompute = modify->find_compute(idchunk);
   if (icompute >= 0) {
-    cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+    cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
     cchunk->lockcount--;
   }
 }
diff --git a/src/compute_vacf.cpp b/src/compute_vacf.cpp
index ae49acfb7b..9b6917ec04 100644
--- a/src/compute_vacf.cpp
+++ b/src/compute_vacf.cpp
@@ -40,7 +40,7 @@ ComputeVACF::ComputeVACF(LAMMPS *lmp, int narg, char **arg) :
   // id = compute-ID + COMPUTE_STORE, fix group = compute group
 
   id_fix = utils::strdup(id + std::string("_COMPUTE_STORE"));
-  fix = dynamic_cast<FixStore *>( modify->add_fix(fmt::format("{} {} STORE peratom 1 3", id_fix, group->names[igroup])));
+  fix = dynamic_cast<FixStore *>(modify->add_fix(fmt::format("{} {} STORE peratom 1 3", id_fix, group->names[igroup])));
 
   // store current velocities in fix store array
   // skip if reset from restart file
@@ -84,7 +84,7 @@ void ComputeVACF::init()
 {
   // set fix which stores original atom velocities
 
-  fix = dynamic_cast<FixStore *>( modify->get_fix_by_id(id_fix));
+  fix = dynamic_cast<FixStore *>(modify->get_fix_by_id(id_fix));
   if (!fix) error->all(FLERR,"Could not find compute vacf fix ID {}", id_fix);
 
   // nvacf = # of atoms in group
diff --git a/src/compute_vcm_chunk.cpp b/src/compute_vcm_chunk.cpp
index abdd2343d8..a7678a5315 100644
--- a/src/compute_vcm_chunk.cpp
+++ b/src/compute_vcm_chunk.cpp
@@ -73,7 +73,7 @@ void ComputeVCMChunk::init()
   int icompute = modify->find_compute(idchunk);
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for compute vcm/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
     error->all(FLERR,"Compute vcm/chunk does not use chunk/atom compute");
 }
@@ -175,7 +175,7 @@ void ComputeVCMChunk::lock_disable()
 {
   int icompute = modify->find_compute(idchunk);
   if (icompute >= 0) {
-    cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+    cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
     cchunk->lockcount--;
   }
 }
diff --git a/src/displace_atoms.cpp b/src/displace_atoms.cpp
index 577d09b67a..fa333f1bc2 100644
--- a/src/displace_atoms.cpp
+++ b/src/displace_atoms.cpp
@@ -263,10 +263,10 @@ void DisplaceAtoms::command(int narg, char **arg)
 
     // AtomVec pointers to retrieve per-atom storage of extra quantities
 
-    auto avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
-    auto avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
-    auto avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
-    auto avec_body = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+    auto avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
+    auto avec_line = dynamic_cast<AtomVecLine *>(atom->style_match("line"));
+    auto avec_tri = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
+    auto avec_body = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
 
     double **x = atom->x;
     int *ellipsoid = atom->ellipsoid;
diff --git a/src/domain.cpp b/src/domain.cpp
index 02ce253ae9..3a22c356da 100644
--- a/src/domain.cpp
+++ b/src/domain.cpp
@@ -182,7 +182,7 @@ void Domain::init()
   for (const auto &fix : fixes)
     if (utils::strmatch(fix->style,"^deform")) {
       deform_flag = 1;
-      if ((dynamic_cast<FixDeform *>( fix))->remapflag == Domain::V_REMAP) {
+      if ((dynamic_cast<FixDeform *>(fix))->remapflag == Domain::V_REMAP) {
         deform_vremap = 1;
         deform_groupbit = fix->groupbit;
       }
diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp
index 213f98a2bb..d7cc516819 100644
--- a/src/dump_custom.cpp
+++ b/src/dump_custom.cpp
@@ -2010,7 +2010,7 @@ int DumpCustom::modify_param(int narg, char **arg)
       std::string threshid = fmt::format("{}{}_DUMP_STORE",id,nthreshlast);
       thresh_fixID[nthreshlast] = utils::strdup(threshid);
       threshid += fmt::format(" {} STORE peratom 1 1", group->names[igroup]);
-      thresh_fix[nthreshlast] = dynamic_cast<FixStore *>( modify->add_fix(threshid));
+      thresh_fix[nthreshlast] = dynamic_cast<FixStore *>(modify->add_fix(threshid));
 
       thresh_last[nthreshlast] = nthreshlast;
       thresh_first[nthreshlast] = 1;
diff --git a/src/dump_image.cpp b/src/dump_image.cpp
index 3d579c7cb4..0259b44662 100644
--- a/src/dump_image.cpp
+++ b/src/dump_image.cpp
@@ -332,17 +332,17 @@ DumpImage::DumpImage(LAMMPS *lmp, int narg, char **arg) :
   // error checks and setup for lineflag, triflag, bodyflag, fixflag
 
   if (lineflag) {
-    avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
+    avec_line = dynamic_cast<AtomVecLine *>(atom->style_match("line"));
     if (!avec_line)
       error->all(FLERR,"Dump image line requires atom style line");
   }
   if (triflag) {
-    avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
+    avec_tri = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
     if (!avec_tri)
       error->all(FLERR,"Dump image tri requires atom style tri");
   }
   if (bodyflag) {
-    avec_body = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+    avec_body = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
     if (!avec_body)
       error->all(FLERR,"Dump image body yes requires atom style body");
   }
diff --git a/src/finish.cpp b/src/finish.cpp
index 18670e9daf..0335f8041c 100644
--- a/src/finish.cpp
+++ b/src/finish.cpp
@@ -341,7 +341,7 @@ void Finish::end(int flag)
   }
 
 #ifdef LMP_OPENMP
-  FixOMP *fixomp = dynamic_cast<FixOMP *>( modify->get_fix_by_id("package_omp"));
+  FixOMP *fixomp = dynamic_cast<FixOMP *>(modify->get_fix_by_id("package_omp"));
 
   // print thread breakdown only with full timer detail
 
diff --git a/src/fix_adapt.cpp b/src/fix_adapt.cpp
index a18d8c6db1..dd3624c4b9 100644
--- a/src/fix_adapt.cpp
+++ b/src/fix_adapt.cpp
@@ -380,7 +380,7 @@ void FixAdapt::init()
       // if pair hybrid, test that ilo,ihi,jlo,jhi are valid for sub-style
 
       if (utils::strmatch(force->pair_style,"^hybrid")) {
-        auto pair = dynamic_cast<PairHybrid *>( force->pair);
+        auto pair = dynamic_cast<PairHybrid *>(force->pair);
         for (i = ad->ilo; i <= ad->ihi; i++)
           for (j = MAX(ad->jlo,i); j <= ad->jhi; j++)
             if (!pair->check_ijtype(i,j,pstyle))
@@ -501,7 +501,7 @@ void FixAdapt::init()
   }
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/fix_ave_chunk.cpp b/src/fix_ave_chunk.cpp
index 9d1ab7c646..0ada3ec330 100644
--- a/src/fix_ave_chunk.cpp
+++ b/src/fix_ave_chunk.cpp
@@ -309,7 +309,7 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
   int icompute = modify->find_compute(idchunk);
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for fix ave/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
     error->all(FLERR,"Fix ave/chunk does not use chunk/atom compute");
 
@@ -432,7 +432,7 @@ FixAveChunk::~FixAveChunk()
   if (nrepeat > 1 || ave == RUNNING || ave == WINDOW) {
     int icompute = modify->find_compute(idchunk);
     if (icompute >= 0) {
-      cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+      cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
       if (ave == RUNNING || ave == WINDOW) cchunk->unlock(this);
       cchunk->lockcount--;
     }
@@ -478,7 +478,7 @@ void FixAveChunk::init()
   int icompute = modify->find_compute(idchunk);
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for fix ave/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
 
   if (biasflag) {
     int i = modify->find_compute(id_bias);
diff --git a/src/fix_enforce2d.cpp b/src/fix_enforce2d.cpp
index 2dd06edcf4..c6816c2355 100644
--- a/src/fix_enforce2d.cpp
+++ b/src/fix_enforce2d.cpp
@@ -93,11 +93,11 @@ void FixEnforce2D::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    int nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    int nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
     for (int ilevel = 0; ilevel < nlevels_respa; ilevel++) {
-      (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel);
       post_force_respa(vflag,ilevel,0);
-      (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel);
     }
   }
 }
diff --git a/src/fix_gravity.cpp b/src/fix_gravity.cpp
index 7c70adf740..3f3f63363f 100644
--- a/src/fix_gravity.cpp
+++ b/src/fix_gravity.cpp
@@ -181,7 +181,7 @@ int FixGravity::setmask()
 void FixGravity::init()
 {
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 
@@ -245,9 +245,9 @@ void FixGravity::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/fix_indent.cpp b/src/fix_indent.cpp
index 093f1237da..8e567bc361 100644
--- a/src/fix_indent.cpp
+++ b/src/fix_indent.cpp
@@ -155,7 +155,7 @@ void FixIndent::init()
   }
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 }
@@ -167,9 +167,9 @@ void FixIndent::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp
index a78dd2f512..a2eb493b31 100644
--- a/src/fix_langevin.cpp
+++ b/src/fix_langevin.cpp
@@ -270,7 +270,7 @@ void FixLangevin::init()
   }
 
   if (ascale) {
-    avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+    avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
     if (!avec)
       error->all(FLERR,"Fix langevin angmom requires atom style ellipsoid");
 
@@ -306,7 +306,7 @@ void FixLangevin::init()
   else tbiasflag = NOBIAS;
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 
   if (utils::strmatch(update->integrate_style,"^respa") && gjfflag)
     error->all(FLERR,"Fix langevin gjf and respa are not compatible");
@@ -365,9 +365,9 @@ void FixLangevin::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(nlevels_respa-1);
     post_force_respa(vflag,nlevels_respa-1,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(nlevels_respa-1);
   }
   if (gjfflag) {
     double dtfm;
diff --git a/src/fix_lineforce.cpp b/src/fix_lineforce.cpp
index fa91ed53b9..c0a6fb5a42 100644
--- a/src/fix_lineforce.cpp
+++ b/src/fix_lineforce.cpp
@@ -62,11 +62,11 @@ void FixLineForce::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    int nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    int nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
     for (int ilevel = 0; ilevel < nlevels_respa; ilevel++) {
-      (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel);
       post_force_respa(vflag,ilevel,0);
-      (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel);
     }
   }
 }
diff --git a/src/fix_nh.cpp b/src/fix_nh.cpp
index 14bc19ed32..8b4813bada 100644
--- a/src/fix_nh.cpp
+++ b/src/fix_nh.cpp
@@ -648,7 +648,7 @@ void FixNH::init()
   if (pstat_flag)
     for (int i = 0; i < modify->nfix; i++)
       if (strcmp(modify->fix[i]->style,"deform") == 0) {
-        int *dimflag = (dynamic_cast<FixDeform *>( modify->fix[i]))->dimflag;
+        int *dimflag = (dynamic_cast<FixDeform *>(modify->fix[i]))->dimflag;
         if ((p_flag[0] && dimflag[0]) || (p_flag[1] && dimflag[1]) ||
             (p_flag[2] && dimflag[2]) || (p_flag[3] && dimflag[3]) ||
             (p_flag[4] && dimflag[4]) || (p_flag[5] && dimflag[5]))
@@ -721,8 +721,8 @@ void FixNH::init()
   else kspace_flag = 0;
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
     dto = 0.5*step_respa[0];
   }
 
diff --git a/src/fix_nve.cpp b/src/fix_nve.cpp
index 357cca12a7..fd94d627ae 100644
--- a/src/fix_nve.cpp
+++ b/src/fix_nve.cpp
@@ -55,7 +55,7 @@ void FixNVE::init()
   dtf = 0.5 * update->dt * force->ftm2v;
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/fix_nve_limit.cpp b/src/fix_nve_limit.cpp
index 936c1ad34f..d81615daf4 100644
--- a/src/fix_nve_limit.cpp
+++ b/src/fix_nve_limit.cpp
@@ -67,7 +67,7 @@ void FixNVELimit::init()
   ncount = 0;
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
 
   // warn if using fix shake, which will lead to invalid constraint forces
 
diff --git a/src/fix_nvt_sllod.cpp b/src/fix_nvt_sllod.cpp
index d16bc0add1..0f6ba1512f 100644
--- a/src/fix_nvt_sllod.cpp
+++ b/src/fix_nvt_sllod.cpp
@@ -74,7 +74,7 @@ void FixNVTSllod::init()
   int i;
   for (i = 0; i < modify->nfix; i++)
     if (strncmp(modify->fix[i]->style,"deform",6) == 0) {
-      if ((dynamic_cast<FixDeform *>( modify->fix[i]))->remapflag != Domain::V_REMAP)
+      if ((dynamic_cast<FixDeform *>(modify->fix[i]))->remapflag != Domain::V_REMAP)
         error->all(FLERR,"Using fix nvt/sllod with inconsistent fix deform "
                    "remap option");
       break;
diff --git a/src/fix_planeforce.cpp b/src/fix_planeforce.cpp
index a2e10174fe..6cf5b61368 100644
--- a/src/fix_planeforce.cpp
+++ b/src/fix_planeforce.cpp
@@ -62,11 +62,11 @@ void FixPlaneForce::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    int nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    int nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
     for (int ilevel = 0; ilevel < nlevels_respa; ilevel++) {
-      (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel);
       post_force_respa(vflag,ilevel,0);
-      (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel);
     }
   }
 }
diff --git a/src/fix_press_berendsen.cpp b/src/fix_press_berendsen.cpp
index c80f461881..07fb8ce4e7 100644
--- a/src/fix_press_berendsen.cpp
+++ b/src/fix_press_berendsen.cpp
@@ -270,7 +270,7 @@ void FixPressBerendsen::init()
 
   for (int i = 0; i < modify->nfix; i++)
     if (strcmp(modify->fix[i]->style,"deform") == 0) {
-      int *dimflag = (dynamic_cast<FixDeform *>( modify->fix[i]))->dimflag;
+      int *dimflag = (dynamic_cast<FixDeform *>(modify->fix[i]))->dimflag;
       if ((p_flag[0] && dimflag[0]) || (p_flag[1] && dimflag[1]) ||
           (p_flag[2] && dimflag[2]))
         error->all(FLERR,"Cannot use fix press/berendsen and "
diff --git a/src/fix_recenter.cpp b/src/fix_recenter.cpp
index f5dbccab27..bee7f55823 100644
--- a/src/fix_recenter.cpp
+++ b/src/fix_recenter.cpp
@@ -146,7 +146,7 @@ void FixRecenter::init()
   }
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/fix_restrain.cpp b/src/fix_restrain.cpp
index 626b3075b8..37a1ec1850 100644
--- a/src/fix_restrain.cpp
+++ b/src/fix_restrain.cpp
@@ -185,7 +185,7 @@ int FixRestrain::setmask()
 void FixRestrain::init()
 {
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 }
@@ -197,9 +197,9 @@ void FixRestrain::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/fix_spring.cpp b/src/fix_spring.cpp
index 946299cffc..3a14ec8de1 100644
--- a/src/fix_spring.cpp
+++ b/src/fix_spring.cpp
@@ -130,7 +130,7 @@ void FixSpring::init()
   if (styleflag == COUPLE) masstotal2 = group->mass(igroup2);
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 }
@@ -142,9 +142,9 @@ void FixSpring::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/fix_spring_chunk.cpp b/src/fix_spring_chunk.cpp
index ec57d801c0..e11ce8945b 100644
--- a/src/fix_spring_chunk.cpp
+++ b/src/fix_spring_chunk.cpp
@@ -68,7 +68,7 @@ FixSpringChunk::~FixSpringChunk()
 
   int icompute = modify->find_compute(idchunk);
   if (icompute >= 0) {
-    cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+    cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
     cchunk->unlock(this);
     cchunk->lockcount--;
   }
@@ -97,14 +97,14 @@ void FixSpringChunk::init()
   int icompute = modify->find_compute(idchunk);
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for fix spring/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
     error->all(FLERR,"Fix spring/chunk does not use chunk/atom compute");
 
   icompute = modify->find_compute(idcom);
   if (icompute < 0)
     error->all(FLERR,"Com/chunk compute does not exist for fix spring/chunk");
-  ccom = dynamic_cast<ComputeCOMChunk *>( modify->compute[icompute]);
+  ccom = dynamic_cast<ComputeCOMChunk *>(modify->compute[icompute]);
   if (strcmp(ccom->style,"com/chunk") != 0)
     error->all(FLERR,"Fix spring/chunk does not use com/chunk compute");
 
@@ -114,7 +114,7 @@ void FixSpringChunk::init()
     error->all(FLERR,"Fix spring chunk chunkID not same as comID chunkID");
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 }
@@ -126,9 +126,9 @@ void FixSpringChunk::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
@@ -271,7 +271,7 @@ void FixSpringChunk::restart(char *buf)
   int icompute = modify->find_compute(idchunk);
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for fix spring/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
     error->all(FLERR,"Fix spring/chunk does not use chunk/atom compute");
   nchunk = cchunk->setup_chunks();
diff --git a/src/fix_spring_self.cpp b/src/fix_spring_self.cpp
index b808370096..550b3afc4d 100644
--- a/src/fix_spring_self.cpp
+++ b/src/fix_spring_self.cpp
@@ -122,7 +122,7 @@ int FixSpringSelf::setmask()
 void FixSpringSelf::init()
 {
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 }
@@ -134,9 +134,9 @@ void FixSpringSelf::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/fix_store_force.cpp b/src/fix_store_force.cpp
index ea5fa82297..09406bb4f1 100644
--- a/src/fix_store_force.cpp
+++ b/src/fix_store_force.cpp
@@ -70,7 +70,7 @@ int FixStoreForce::setmask()
 void FixStoreForce::init()
 {
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -80,9 +80,9 @@ void FixStoreForce::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(nlevels_respa-1);
     post_force_respa(vflag,nlevels_respa-1,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(nlevels_respa-1);
   }
 }
 
diff --git a/src/fix_viscous.cpp b/src/fix_viscous.cpp
index a4306a6eb5..740dbd91fb 100644
--- a/src/fix_viscous.cpp
+++ b/src/fix_viscous.cpp
@@ -82,7 +82,7 @@ void FixViscous::init()
   int max_respa = 0;
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = max_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = max_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,max_respa);
   }
 }
@@ -94,9 +94,9 @@ void FixViscous::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/fix_wall.cpp b/src/fix_wall.cpp
index 370af654db..d624ee9ff7 100644
--- a/src/fix_wall.cpp
+++ b/src/fix_wall.cpp
@@ -261,7 +261,7 @@ void FixWall::init()
   for (int m = 0; m < nwall; m++) precompute(m);
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 }
@@ -273,9 +273,9 @@ void FixWall::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet")) {
     if (!fldflag) post_force(vflag);
   } else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/library.cpp b/src/library.cpp
index d79653572a..ab9af96f67 100644
--- a/src/library.cpp
+++ b/src/library.cpp
@@ -5093,7 +5093,7 @@ void lammps_set_fix_external_callback(void *handle, const char *id, FixExternalF
     if (strcmp("external",fix->style) != 0)
       lmp->error->all(FLERR,"Fix '{}' is not of style 'external'", id);
 
-    auto fext = dynamic_cast<FixExternal *>( fix);
+    auto fext = dynamic_cast<FixExternal *>(fix);
     fext->set_callback(callback, ptr);
   }
   END_CAPTURE
@@ -5201,7 +5201,7 @@ void lammps_fix_external_set_energy_global(void *handle, const char *id, double
     if (strcmp("external",fix->style) != 0)
       lmp->error->all(FLERR,"Fix '{}' is not of style external!", id);
 
-    auto fext = dynamic_cast<FixExternal*>( fix);
+    auto fext = dynamic_cast<FixExternal*>(fix);
     fext->set_energy_global(eng);
   }
   END_CAPTURE
@@ -5249,7 +5249,7 @@ void lammps_fix_external_set_virial_global(void *handle, const char *id, double
     if (strcmp("external",fix->style) != 0)
       lmp->error->all(FLERR,"Fix '{}' is not of style external!", id);
 
-    auto  fext = dynamic_cast<FixExternal*>( fix);
+    auto  fext = dynamic_cast<FixExternal*>(fix);
     fext->set_virial_global(virial);
   }
   END_CAPTURE
@@ -5297,7 +5297,7 @@ void lammps_fix_external_set_energy_peratom(void *handle, const char *id, double
     if (strcmp("external",fix->style) != 0)
       lmp->error->all(FLERR,"Fix '{}' is not of style external!", id);
 
-    auto fext = dynamic_cast<FixExternal*>( fix);
+    auto fext = dynamic_cast<FixExternal*>(fix);
     fext->set_energy_peratom(eng);
   }
   END_CAPTURE
@@ -5348,7 +5348,7 @@ void lammps_fix_external_set_virial_peratom(void *handle, const char *id, double
     if (strcmp("external",fix->style) != 0)
       lmp->error->all(FLERR,"Fix '{}' is not of style external!", id);
 
-    auto  fext = dynamic_cast<FixExternal*>( fix);
+    auto  fext = dynamic_cast<FixExternal*>(fix);
     fext->set_virial_peratom(virial);
   }
   END_CAPTURE
@@ -5392,7 +5392,7 @@ void lammps_fix_external_set_vector_length(void *handle, const char *id, int len
     if (strcmp("external",fix->style) != 0)
       lmp->error->all(FLERR,"Fix '{}' is not of style external!", id);
 
-    auto fext = dynamic_cast<FixExternal*>( fix);
+    auto fext = dynamic_cast<FixExternal*>(fix);
     fext->set_vector_length(len);
   }
   END_CAPTURE
@@ -5446,7 +5446,7 @@ void lammps_fix_external_set_vector(void *handle, const char *id, int idx, doubl
     if (strcmp("external",fix->style) != 0)
       lmp->error->all(FLERR,"Fix '{}' is not of style external!", id);
 
-    auto  fext = dynamic_cast<FixExternal*>( fix);
+    auto  fext = dynamic_cast<FixExternal*>(fix);
     fext->set_vector(idx, val);
   }
   END_CAPTURE
diff --git a/src/molecule.cpp b/src/molecule.cpp
index 935048211c..b45eab504e 100644
--- a/src/molecule.cpp
+++ b/src/molecule.cpp
@@ -477,7 +477,7 @@ void Molecule::read(int flag)
         itensor[5] *= scale5;
       } else if (values.contains("body")) {
         bodyflag = 1;
-        avec_body = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+        avec_body = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
         if (!avec_body)
           error->all(FLERR,"Molecule file requires atom style body");
         nibody = values.next_int();
diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index 8aa1fdfcd9..5a34971309 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -470,12 +470,12 @@ void Neighbor::init()
 
   int respa = 0;
   if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
-    if ((dynamic_cast<Respa *>( update->integrate))->level_inner >= 0) respa = 1;
-    if ((dynamic_cast<Respa *>( update->integrate))->level_middle >= 0) respa = 2;
+    if ((dynamic_cast<Respa *>(update->integrate))->level_inner >= 0) respa = 1;
+    if ((dynamic_cast<Respa *>(update->integrate))->level_middle >= 0) respa = 2;
   }
 
   if (respa) {
-    double *cut_respa = (dynamic_cast<Respa *>( update->integrate))->cutoff;
+    double *cut_respa = (dynamic_cast<Respa *>(update->integrate))->cutoff;
     cut_inner_sq = (cut_respa[1] + skin) * (cut_respa[1] + skin);
     cut_middle_sq = (cut_respa[3] + skin) * (cut_respa[3] + skin);
     cut_middle_inside_sq = (cut_respa[0] - skin) * (cut_respa[0] - skin);
diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp
index 8fde026386..30af23093b 100644
--- a/src/pair_hybrid.cpp
+++ b/src/pair_hybrid.cpp
@@ -115,7 +115,7 @@ void PairHybrid::compute(int eflag, int vflag)
   Respa *respa = nullptr;
   respaflag = 0;
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    respa = dynamic_cast<Respa *>( update->integrate);
+    respa = dynamic_cast<Respa *>(update->integrate);
     if (respa->nhybrid_styles > 0) respaflag = 1;
   }
 
diff --git a/src/read_data.cpp b/src/read_data.cpp
index d2cb8b2b25..d1d3cbdbd4 100644
--- a/src/read_data.cpp
+++ b/src/read_data.cpp
@@ -99,11 +99,11 @@ ReadData::ReadData(LAMMPS *lmp) : Command(lmp)
   // pointers to atom styles that store bonus info
 
   nellipsoids = 0;
-  avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
   nlines = 0;
-  avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
+  avec_line = dynamic_cast<AtomVecLine *>(atom->style_match("line"));
   ntris = 0;
-  avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
+  avec_tri = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
   nbodies = 0;
   avec_body = (AtomVecBody *) atom->style_match("body");
 }
diff --git a/src/read_restart.cpp b/src/read_restart.cpp
index 9530c225a2..ff15df0118 100644
--- a/src/read_restart.cpp
+++ b/src/read_restart.cpp
@@ -450,7 +450,7 @@ void ReadRestart::command(int narg, char **arg)
     if (nextra) {
       memory->destroy(atom->extra);
       memory->create(atom->extra,atom->nmax,nextra,"atom:extra");
-      auto fix = dynamic_cast<FixReadRestart *>( modify->get_fix_by_id("_read_restart"));
+      auto fix = dynamic_cast<FixReadRestart *>(modify->get_fix_by_id("_read_restart"));
       int *count = fix->count;
       double **extra = fix->extra;
       double **atom_extra = atom->extra;
diff --git a/src/set.cpp b/src/set.cpp
index 6d0eb40c92..3adcc04d70 100644
--- a/src/set.cpp
+++ b/src/set.cpp
@@ -780,10 +780,10 @@ void Set::set(int keyword)
 
   // loop over selected atoms
 
-  auto avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
-  auto avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
-  auto avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
-  auto avec_body = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+  auto avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
+  auto avec_line = dynamic_cast<AtomVecLine *>(atom->style_match("line"));
+  auto avec_tri = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
+  auto avec_body = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
 
   int nlocal = atom->nlocal;
   for (int i = 0; i < nlocal; i++) {
@@ -1096,10 +1096,10 @@ void Set::setrandom(int keyword)
 {
   int i;
 
-  auto avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
-  auto avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
-  auto avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
-  auto avec_body = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+  auto avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
+  auto avec_line = dynamic_cast<AtomVecLine *>(atom->style_match("line"));
+  auto avec_tri = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
+  auto avec_body = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
 
   double **x = atom->x;
   int seed = ivalue;
diff --git a/src/special.cpp b/src/special.cpp
index d6b6a9d488..b7df627313 100644
--- a/src/special.cpp
+++ b/src/special.cpp
@@ -684,10 +684,10 @@ void Special::combine()
     utils::logmesg(lmp,"{:>6} = max # of special neighbors\n",atom->maxspecial);
 
   if (lmp->kokkos) {
-    auto  atomKK = dynamic_cast<AtomKokkos*>( atom);
+    auto  atomKK = dynamic_cast<AtomKokkos*>(atom);
     atomKK->modified(Host,SPECIAL_MASK);
     atomKK->sync(Device,SPECIAL_MASK);
-    auto  memoryKK = dynamic_cast<MemoryKokkos*>( memory);
+    auto  memoryKK = dynamic_cast<MemoryKokkos*>(memory);
     memoryKK->grow_kokkos(atomKK->k_special,atom->special,
                         atom->nmax,atom->maxspecial,"atom:special");
     atomKK->modified(Device,SPECIAL_MASK);
diff --git a/src/variable.cpp b/src/variable.cpp
index 2edb793bc1..39f65d1be1 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -4923,7 +4923,7 @@ VarReader::VarReader(LAMMPS *lmp, char *name, char *file, int flag) :
       error->all(FLERR,"Cannot use atomfile-style variable unless an atom map exists");
 
     id_fix = utils::strdup(std::string(name) + "_VARIABLE_STORE");
-    fixstore = dynamic_cast<FixStore *>( modify->add_fix(std::string(id_fix) + " all STORE peratom 0 1"));
+    fixstore = dynamic_cast<FixStore *>(modify->add_fix(std::string(id_fix) + " all STORE peratom 0 1"));
     buffer = new char[CHUNK*MAXLINE];
   }
 }

From e095609ac68f46888cb70bac7104c634496eedcf Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 10 Jan 2023 21:36:49 -0500
Subject: [PATCH 217/488] update lammps theme base theme from read-the-docs
 version 1.0.0 to 1.1.1

---
 .../_themes/lammps_theme/__init__.py          |  11 +-
 .../_themes/lammps_theme/breadcrumbs.html     |   4 +-
 .../_themes/lammps_theme/footer.html          |   2 +-
 .../_themes/lammps_theme/layout.html          |   8 +-
 .../locale/de/LC_MESSAGES/sphinx.mo           | Bin 2085 -> 2087 bytes
 .../locale/de/LC_MESSAGES/sphinx.po           |   4 +-
 .../locale/en/LC_MESSAGES/sphinx.mo           | Bin 455 -> 457 bytes
 .../locale/en/LC_MESSAGES/sphinx.po           |   8 +-
 .../locale/es/LC_MESSAGES/sphinx.mo           | Bin 2509 -> 2567 bytes
 .../locale/es/LC_MESSAGES/sphinx.po           |  11 +-
 .../locale/et/LC_MESSAGES/sphinx.mo           | Bin 2378 -> 2380 bytes
 .../locale/et/LC_MESSAGES/sphinx.po           |   6 +-
 .../locale/fa_IR/LC_MESSAGES/sphinx.mo        | Bin 2704 -> 2693 bytes
 .../locale/fa_IR/LC_MESSAGES/sphinx.po        |   9 +-
 .../locale/fr/LC_MESSAGES/sphinx.mo           | Bin 2493 -> 2547 bytes
 .../locale/fr/LC_MESSAGES/sphinx.po           |   8 +-
 .../locale/hr/LC_MESSAGES/sphinx.mo           | Bin 0 -> 575 bytes
 .../locale/hr/LC_MESSAGES/sphinx.po           |  23 +
 .../locale/hu/LC_MESSAGES/sphinx.mo           | Bin 0 -> 501 bytes
 .../locale/hu/LC_MESSAGES/sphinx.po           |  23 +
 .../locale/it/LC_MESSAGES/sphinx.mo           | Bin 2662 -> 2703 bytes
 .../locale/it/LC_MESSAGES/sphinx.po           |  14 +-
 .../locale/lt/LC_MESSAGES/sphinx.mo           | Bin 2748 -> 2750 bytes
 .../locale/lt/LC_MESSAGES/sphinx.po           |   6 +-
 .../locale/nl/LC_MESSAGES/sphinx.mo           | Bin 2547 -> 2549 bytes
 .../locale/nl/LC_MESSAGES/sphinx.po           |   6 +-
 .../locale/pl/LC_MESSAGES/sphinx.mo           | Bin 2337 -> 2339 bytes
 .../locale/pl/LC_MESSAGES/sphinx.po           |   4 +-
 .../locale/pt/LC_MESSAGES/sphinx.mo           | Bin 2301 -> 2354 bytes
 .../locale/pt/LC_MESSAGES/sphinx.po           |   8 +-
 .../locale/pt_BR/LC_MESSAGES/sphinx.mo        | Bin 2726 -> 2780 bytes
 .../locale/pt_BR/LC_MESSAGES/sphinx.po        |  12 +-
 .../locale/ru/LC_MESSAGES/sphinx.mo           | Bin 3447 -> 3449 bytes
 .../locale/ru/LC_MESSAGES/sphinx.po           |   6 +-
 .../_themes/lammps_theme/locale/sphinx.pot    |  12 +-
 .../locale/sv/LC_MESSAGES/sphinx.mo           | Bin 2130 -> 2132 bytes
 .../locale/sv/LC_MESSAGES/sphinx.po           |   6 +-
 .../locale/tr/LC_MESSAGES/sphinx.mo           | Bin 2115 -> 2117 bytes
 .../locale/tr/LC_MESSAGES/sphinx.po           |   6 +-
 .../locale/zh_CN/LC_MESSAGES/sphinx.mo        | Bin 2082 -> 2511 bytes
 .../locale/zh_CN/LC_MESSAGES/sphinx.po        |  74 +++-
 .../_themes/lammps_theme/searchbox.html       |   2 +-
 .../lammps_theme/static/css/badge_only.css    |   2 +-
 .../_themes/lammps_theme/static/css/theme.css |   4 +-
 .../lammps_theme/static/fonts/FontAwesome.otf | Bin 62856 -> 0 bytes
 .../static/fonts/Inconsolata-Bold.ttf         | Bin 47064 -> 0 bytes
 .../lammps_theme/static/fonts/Inconsolata.ttf | Bin 63184 -> 0 bytes
 .../lammps_theme/static/fonts/Lato-Bold.ttf   | Bin 82368 -> 0 bytes
 .../static/fonts/Lato-Regular.ttf             | Bin 81980 -> 0 bytes
 .../static/fonts/RobotoSlab-Bold.ttf          | Bin 36596 -> 0 bytes
 .../static/fonts/RobotoSlab-Regular.ttf       | Bin 36276 -> 0 bytes
 .../static/fonts/fontawesome-webfont.eot      | Bin 38205 -> 0 bytes
 .../static/fonts/fontawesome-webfont.svg      | 414 ------------------
 .../static/fonts/fontawesome-webfont.ttf      | Bin 80652 -> 0 bytes
 .../static/fonts/fontawesome-webfont.woff     | Bin 44432 -> 0 bytes
 .../lammps_theme/static/js/modernizr.min.js   |   4 -
 .../_themes/lammps_theme/theme.conf           |   1 +
 .../_themes/lammps_theme/versions.html        |   2 +-
 58 files changed, 190 insertions(+), 510 deletions(-)
 create mode 100644 doc/utils/sphinx-config/_themes/lammps_theme/locale/hr/LC_MESSAGES/sphinx.mo
 create mode 100644 doc/utils/sphinx-config/_themes/lammps_theme/locale/hr/LC_MESSAGES/sphinx.po
 create mode 100644 doc/utils/sphinx-config/_themes/lammps_theme/locale/hu/LC_MESSAGES/sphinx.mo
 create mode 100644 doc/utils/sphinx-config/_themes/lammps_theme/locale/hu/LC_MESSAGES/sphinx.po
 delete mode 100644 doc/utils/sphinx-config/_themes/lammps_theme/static/fonts/FontAwesome.otf
 delete mode 100644 doc/utils/sphinx-config/_themes/lammps_theme/static/fonts/Inconsolata-Bold.ttf
 delete mode 100644 doc/utils/sphinx-config/_themes/lammps_theme/static/fonts/Inconsolata.ttf
 delete mode 100644 doc/utils/sphinx-config/_themes/lammps_theme/static/fonts/Lato-Bold.ttf
 delete mode 100644 doc/utils/sphinx-config/_themes/lammps_theme/static/fonts/Lato-Regular.ttf
 delete mode 100644 doc/utils/sphinx-config/_themes/lammps_theme/static/fonts/RobotoSlab-Bold.ttf
 delete mode 100644 doc/utils/sphinx-config/_themes/lammps_theme/static/fonts/RobotoSlab-Regular.ttf
 delete mode 100644 doc/utils/sphinx-config/_themes/lammps_theme/static/fonts/fontawesome-webfont.eot
 delete mode 100644 doc/utils/sphinx-config/_themes/lammps_theme/static/fonts/fontawesome-webfont.svg
 delete mode 100644 doc/utils/sphinx-config/_themes/lammps_theme/static/fonts/fontawesome-webfont.ttf
 delete mode 100644 doc/utils/sphinx-config/_themes/lammps_theme/static/fonts/fontawesome-webfont.woff
 delete mode 100644 doc/utils/sphinx-config/_themes/lammps_theme/static/js/modernizr.min.js

diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/__init__.py b/doc/utils/sphinx-config/_themes/lammps_theme/__init__.py
index 5c3d76198b..16935585b0 100644
--- a/doc/utils/sphinx-config/_themes/lammps_theme/__init__.py
+++ b/doc/utils/sphinx-config/_themes/lammps_theme/__init__.py
@@ -12,7 +12,7 @@ from sphinx.locale import _
 from sphinx.util.logging import getLogger
 
 
-__version__ = '1.0.0'
+__version__ = '1.1.1'
 __version_full__ = __version__
 
 logger = getLogger(__name__)
@@ -31,6 +31,12 @@ def config_initiated(app, config):
             _('The canonical_url option is deprecated, use the html_baseurl option from Sphinx instead.')
         )
 
+
+def extend_html_context(app, pagename, templatename, context, doctree):
+     # Add ``sphinx_version_info`` tuple for use in Jinja templates
+     context['sphinx_version_info'] = sphinx_version
+
+
 # See http://www.sphinx-doc.org/en/stable/theming.html#distribute-your-theme-as-a-python-package
 def setup(app):
     if python_version[0] < 3:
@@ -60,4 +66,7 @@ def setup(app):
     else:
         app.config.html_add_permalinks = "\uf0c1"
 
+    # Extend the default context when rendering the templates.
+    app.connect("html-page-context", extend_html_context)
+
     return {'parallel_read_safe': True, 'parallel_write_safe': True}
diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/breadcrumbs.html b/doc/utils/sphinx-config/_themes/lammps_theme/breadcrumbs.html
index 325754bf4b..fdee52cbb9 100644
--- a/doc/utils/sphinx-config/_themes/lammps_theme/breadcrumbs.html
+++ b/doc/utils/sphinx-config/_themes/lammps_theme/breadcrumbs.html
@@ -24,9 +24,9 @@
     {%- block breadcrumbs %}
       <li><a href="{{ pathto(master_doc) }}" class="icon icon-home"></a> &raquo;</li>
         {%- for doc in parents %}
-          <li><a href="{{ doc.link|e }}">{{ doc.title }}</a> &raquo;</li>
+          <li class="breadcrumb-item"><a href="{{ doc.link|e }}">{{ doc.title }}</a> &raquo;</li>
         {%- endfor %}
-      <li>{{ title }}</li>
+      <li class="breadcrumb-item active">{{ title }}</li>
     {%- endblock %}
     {%- block breadcrumbs_aside %}
       <li class="wy-breadcrumbs-aside">
diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/footer.html b/doc/utils/sphinx-config/_themes/lammps_theme/footer.html
index 849dfa53bd..77e826a505 100644
--- a/doc/utils/sphinx-config/_themes/lammps_theme/footer.html
+++ b/doc/utils/sphinx-config/_themes/lammps_theme/footer.html
@@ -51,7 +51,7 @@
     {%- set readthedocs_web = '<a href="https://readthedocs.org">Read the Docs</a>'  %}
     {#- Translators: the variable "sphinx_web" is a link to the Sphinx project documentation with the text "Sphinx" #}
     {%- trans sphinx_web=sphinx_web, readthedocs_web=readthedocs_web %}Built with {{ sphinx_web }} using a{% endtrans %}
-    {#- Translators: "theme" refers to a theme for Sphinx, which alters the appearance of the generated documenation #}
+    {#- Translators: "theme" refers to a theme for Sphinx, which alters the appearance of the generated documentation #}
     <a href="https://github.com/readthedocs/sphinx_rtd_theme">{% trans %}theme{% endtrans %}</a>
     {#- Translators: this is always used as "provided by Read the Docs", and should not imply Read the Docs is an author of the generated documentation. #}
     {% trans %}provided by {{ readthedocs_web }}{% endtrans %}.
diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/layout.html b/doc/utils/sphinx-config/_themes/lammps_theme/layout.html
index f453a3eb26..260279a2e5 100644
--- a/doc/utils/sphinx-config/_themes/lammps_theme/layout.html
+++ b/doc/utils/sphinx-config/_themes/lammps_theme/layout.html
@@ -10,8 +10,8 @@
 {%- set sphinx_writer = 'writer-html5' if html5_doctype else 'writer-html4' -%}
 
 {# Build sphinx_version_info tuple from sphinx_version string in pure Jinja #}
-{%- set (_ver_major, _ver_minor, _ver_bugfix) = sphinx_version.split('.') | map('int') -%}
-{%- set sphinx_version_info = (_ver_major, _ver_minor, _ver_bugfix) -%}
+{%- set (_ver_major, _ver_minor) = (sphinx_version.split('.') | list)[:2] | map('int') -%}
+{%- set sphinx_version_info = (_ver_major, _ver_minor, -1) -%}
 
 <!DOCTYPE html>
 <html class="{{ sphinx_writer }}" lang="{{ lang_attr }}" >
@@ -64,10 +64,6 @@
   <!--[if lt IE 9]>
     <script src="{{ pathto('_static/js/html5shiv.min.js', 1) }}"></script>
   <![endif]-->
-
-  {# Keep modernizr in head - http://modernizr.com/docs/#installing #}
-  <script src="{{ pathto('_static/js/modernizr.min.js', 1) }}"></script>
-
   {%- if not embedded %}
   {# XXX Sphinx 1.8.0 made this an external js-file, quick fix until we refactor the template to inherert more blocks directly from sphinx #}
     {%- if sphinx_version_info >= (1, 8) -%}
diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/de/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/de/LC_MESSAGES/sphinx.mo
index 70c4b3da5d71ddd6c7f5b7dde98f0f8820eef797..8df1502583b545aa8705582912f38e23b89b82aa 100644
GIT binary patch
delta 248
zcmXZWF$)247{~GF&fQ_rQFJy7WjOu+mr`d^N+~Z!SxlI$;w=yv-8-<b$YeJtlT0?n
z_oSYlPyL>!r)TA^-Pvt)HAD^xk)nufY!OQKGzX7Z#xthzg&uw|j~+|0H6)TYR<Vl~
z4v>-|EsJ9eagIqmInwzJE(Gy`J7(~K@k8&w1-9b{6y`9*9rmz-l8Uy*)N})1YhTq%
aItW$ZtHz>bJ&oo<*?mi^nvRzC#QXxZ03a&>

delta 245
zcmXZWF$)247{~F4b9Y&EgxD;Ua@SoK9UBYf)v(yeWWBoA;FOU!U}BKTZelVRY>IsU
zQcusPe$Ug>v$B>}c%5AmA_q;REF!TkLdlM1;2x`Z!Zbdygl{ZhktJmViKK^h9AFB^
zNXdkj#VK|$L=%sO^nZghfjV%*4Bk;a^!l4;TRq@l4g=ia5Nr4`x9h|rX?eEWwmrY%
Y`5nJ$yRE33dPJT+(gMfb#`-+@1!%h<pa1{>

diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/de/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/de/LC_MESSAGES/sphinx.po
index 30244d3e38..6e19494d24 100644
--- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/de/LC_MESSAGES/sphinx.po
+++ b/doc/utils/sphinx-config/_themes/lammps_theme/locale/de/LC_MESSAGES/sphinx.po
@@ -11,14 +11,14 @@ msgid ""
 msgstr ""
 "Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n"
 "Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
-"POT-Creation-Date: 2021-09-13 13:35-0600\n"
+"POT-Creation-Date: 2022-11-04 12:02-0700\n"
 "PO-Revision-Date: 2019-07-16 21:44+0000\n"
 "Last-Translator: Tom Kunze <transifex.com@tomabrafix.de>, 2019\n"
 "Language-Team: German (https://www.transifex.com/readthedocs/teams/101354/de/)\n"
 "MIME-Version: 1.0\n"
 "Content-Type: text/plain; charset=UTF-8\n"
 "Content-Transfer-Encoding: 8bit\n"
-"Generated-By: Babel 2.8.0\n"
+"Generated-By: Babel 2.10.1\n"
 "Language: de\n"
 "Plural-Forms: nplurals=2; plural=(n != 1);\n"
 
diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/en/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/en/LC_MESSAGES/sphinx.mo
index 9126dcc34475a59224f9b1518efd6148a4b79c75..e5f037df530ebb94cd98cc8a2678df3575243587 100644
GIT binary patch
delta 44
zcmX@ke3E&B3ghgFszm}ux`u|j1||xIMpgz!x(4PGm#<>9o*c+n$YyAuXUN3>02<&6
AXaE2J

delta 41
xcmX@fe4KfL3ggU)szm~Zx(1fIhQ<np##Y9rx&~$wm#>-}#8}8`p=ZFw008@33k(1N

diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/en/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/en/LC_MESSAGES/sphinx.po
index e46fefbe27..a07afad690 100644
--- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/en/LC_MESSAGES/sphinx.po
+++ b/doc/utils/sphinx-config/_themes/lammps_theme/locale/en/LC_MESSAGES/sphinx.po
@@ -8,16 +8,16 @@ msgid ""
 msgstr ""
 "Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n"
 "Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
-"POT-Creation-Date: 2021-09-13 13:35-0600\n"
+"POT-Creation-Date: 2022-11-04 12:02-0700\n"
 "PO-Revision-Date: 2019-07-16 15:43-0600\n"
 "Last-Translator: FULL NAME <EMAIL@ADDRESS>\n"
 "Language: en\n"
 "Language-Team: en <LL@li.org>\n"
-"Plural-Forms: nplurals=2; plural=(n != 1)\n"
+"Plural-Forms: nplurals=2; plural=(n != 1);\n"
 "MIME-Version: 1.0\n"
 "Content-Type: text/plain; charset=utf-8\n"
 "Content-Transfer-Encoding: 8bit\n"
-"Generated-By: Babel 2.8.0\n"
+"Generated-By: Babel 2.10.1\n"
 
 #. This is an ARIA section label for page links, including previous/next page
 #. link and links to GitHub/GitLab/etc.
@@ -93,7 +93,7 @@ msgid "Built with %(sphinx_web)s using a"
 msgstr ""
 
 #. "theme" refers to a theme for Sphinx, which alters the appearance of the
-#. generated documenation
+#. generated documentation
 #: sphinx_rtd_theme/footer.html:55
 msgid "theme"
 msgstr ""
diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/es/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/es/LC_MESSAGES/sphinx.mo
index ca17fdf1313a7f5fed0e580c477909d9112d2649..7c6be348b88f8e76569c98f1090c20dd4bd8c2fb 100644
GIT binary patch
delta 432
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delta 374
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diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/es/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/es/LC_MESSAGES/sphinx.po
index 391a529e58..6042ab67ca 100644
--- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/es/LC_MESSAGES/sphinx.po
+++ b/doc/utils/sphinx-config/_themes/lammps_theme/locale/es/LC_MESSAGES/sphinx.po
@@ -7,21 +7,22 @@
 # Translators:
 # Anthony <aj@ohess.org>, 2019
 # Radina Matic <radina.matic@gmail.com>, 2021
+# Leonardo J. Caballero G. <leonardocaballero@gmail.com>, 2022
 # 
 msgid ""
 msgstr ""
 "Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n"
 "Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
-"POT-Creation-Date: 2021-09-13 13:35-0600\n"
+"POT-Creation-Date: 2022-11-04 12:02-0700\n"
 "PO-Revision-Date: 2019-07-16 21:44+0000\n"
-"Last-Translator: Radina Matic <radina.matic@gmail.com>, 2021\n"
+"Last-Translator: Leonardo J. Caballero G. <leonardocaballero@gmail.com>, 2022\n"
 "Language-Team: Spanish (https://www.transifex.com/readthedocs/teams/101354/es/)\n"
 "MIME-Version: 1.0\n"
 "Content-Type: text/plain; charset=UTF-8\n"
 "Content-Transfer-Encoding: 8bit\n"
-"Generated-By: Babel 2.8.0\n"
+"Generated-By: Babel 2.10.1\n"
 "Language: es\n"
-"Plural-Forms: nplurals=2; plural=(n != 1);\n"
+"Plural-Forms: nplurals=3; plural=n == 1 ? 0 : n != 0 && n % 1000000 == 0 ? 1 : 2;\n"
 
 #: sphinx_rtd_theme/breadcrumbs.html:37 sphinx_rtd_theme/breadcrumbs.html:39
 msgid "Edit on GitHub"
@@ -86,7 +87,7 @@ msgid "Built with %(sphinx_web)s using a"
 msgstr "Compilado con %(sphinx_web)s usando un"
 
 #. "theme" refers to a theme for Sphinx, which alters the appearance of the
-#. generated documenation
+#. generated documentation
 #: sphinx_rtd_theme/footer.html:55
 msgid "theme"
 msgstr "tema"
diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/et/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/et/LC_MESSAGES/sphinx.mo
index 523134e03dc9a7d7b8e6c11a85424e1b5a793486..d1ff7983d3160c10b24be83527784a0d5e72ef05 100644
GIT binary patch
delta 305
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delta 307
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diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/et/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/et/LC_MESSAGES/sphinx.po
index aa669592a2..61b931d3b7 100644
--- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/et/LC_MESSAGES/sphinx.po
+++ b/doc/utils/sphinx-config/_themes/lammps_theme/locale/et/LC_MESSAGES/sphinx.po
@@ -12,14 +12,14 @@ msgid ""
 msgstr ""
 "Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n"
 "Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
-"POT-Creation-Date: 2021-09-13 13:35-0600\n"
+"POT-Creation-Date: 2022-11-04 12:02-0700\n"
 "PO-Revision-Date: 2019-07-16 21:44+0000\n"
 "Last-Translator: Ivar Smolin <okul@linux.ee>, 2021\n"
 "Language-Team: Estonian (https://www.transifex.com/readthedocs/teams/101354/et/)\n"
 "MIME-Version: 1.0\n"
 "Content-Type: text/plain; charset=UTF-8\n"
 "Content-Transfer-Encoding: 8bit\n"
-"Generated-By: Babel 2.8.0\n"
+"Generated-By: Babel 2.10.1\n"
 "Language: et\n"
 "Plural-Forms: nplurals=2; plural=(n != 1);\n"
 
@@ -86,7 +86,7 @@ msgid "Built with %(sphinx_web)s using a"
 msgstr "Ehitatud %(sphinx_web)s'iga,"
 
 #. "theme" refers to a theme for Sphinx, which alters the appearance of the
-#. generated documenation
+#. generated documentation
 #: sphinx_rtd_theme/footer.html:55
 msgid "theme"
 msgstr "kujundusteema"
diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/fa_IR/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/fa_IR/LC_MESSAGES/sphinx.mo
index 973e70de2066ed9d2f8b66e959fb774852d1c233..7edee35641d5cd63cb94f16f615c3c69ead7c3c5 100644
GIT binary patch
delta 329
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delta 340
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diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/fa_IR/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/fa_IR/LC_MESSAGES/sphinx.po
index f0f665ea77..c00a16449d 100644
--- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/fa_IR/LC_MESSAGES/sphinx.po
+++ b/doc/utils/sphinx-config/_themes/lammps_theme/locale/fa_IR/LC_MESSAGES/sphinx.po
@@ -6,19 +6,20 @@
 # 
 # Translators:
 # Anthony <aj@ohess.org>, 2021
+# Peyman M., 2022
 # 
 msgid ""
 msgstr ""
 "Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n"
 "Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
-"POT-Creation-Date: 2021-09-13 13:35-0600\n"
+"POT-Creation-Date: 2022-11-04 12:02-0700\n"
 "PO-Revision-Date: 2019-07-16 21:44+0000\n"
-"Last-Translator: Anthony <aj@ohess.org>, 2021\n"
+"Last-Translator: Peyman M., 2022\n"
 "Language-Team: Persian (Iran) (https://www.transifex.com/readthedocs/teams/101354/fa_IR/)\n"
 "MIME-Version: 1.0\n"
 "Content-Type: text/plain; charset=UTF-8\n"
 "Content-Transfer-Encoding: 8bit\n"
-"Generated-By: Babel 2.8.0\n"
+"Generated-By: Babel 2.10.1\n"
 "Language: fa_IR\n"
 "Plural-Forms: nplurals=2; plural=(n > 1);\n"
 
@@ -80,7 +81,7 @@ msgid "Built with %(sphinx_web)s using a"
 msgstr "ساخته شده با %(sphinx_web)s"
 
 #. "theme" refers to a theme for Sphinx, which alters the appearance of the
-#. generated documenation
+#. generated documentation
 #: sphinx_rtd_theme/footer.html:55
 msgid "theme"
 msgstr "پوسته"
diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/fr/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/fr/LC_MESSAGES/sphinx.mo
index f69541a212c70d1ac10bd79400df768cc72626af..b127126bb1fa38b9730bad5eb100d54e31097f2b 100644
GIT binary patch
delta 379
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delta 324
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diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/fr/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/fr/LC_MESSAGES/sphinx.po
index c474503726..6d4f1cc85e 100644
--- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/fr/LC_MESSAGES/sphinx.po
+++ b/doc/utils/sphinx-config/_themes/lammps_theme/locale/fr/LC_MESSAGES/sphinx.po
@@ -12,16 +12,16 @@ msgid ""
 msgstr ""
 "Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n"
 "Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
-"POT-Creation-Date: 2021-09-13 13:35-0600\n"
+"POT-Creation-Date: 2022-11-04 12:02-0700\n"
 "PO-Revision-Date: 2019-07-16 21:44+0000\n"
 "Last-Translator: Radina Matic <radina.matic@gmail.com>, 2021\n"
 "Language-Team: French (https://www.transifex.com/readthedocs/teams/101354/fr/)\n"
 "MIME-Version: 1.0\n"
 "Content-Type: text/plain; charset=UTF-8\n"
 "Content-Transfer-Encoding: 8bit\n"
-"Generated-By: Babel 2.8.0\n"
+"Generated-By: Babel 2.10.1\n"
 "Language: fr\n"
-"Plural-Forms: nplurals=2; plural=(n > 1);\n"
+"Plural-Forms: nplurals=3; plural=(n == 0 || n == 1) ? 0 : n != 0 && n % 1000000 == 0 ? 1 : 2;\n"
 
 #: sphinx_rtd_theme/breadcrumbs.html:37 sphinx_rtd_theme/breadcrumbs.html:39
 msgid "Edit on GitHub"
@@ -86,7 +86,7 @@ msgid "Built with %(sphinx_web)s using a"
 msgstr "Compilé avec %(sphinx_web)s en utilisant un"
 
 #. "theme" refers to a theme for Sphinx, which alters the appearance of the
-#. generated documenation
+#. generated documentation
 #: sphinx_rtd_theme/footer.html:55
 msgid "theme"
 msgstr "thème"
diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/hr/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/hr/LC_MESSAGES/sphinx.mo
new file mode 100644
index 0000000000000000000000000000000000000000..f87073181bc3446728594ef87f2b34cdc0366ea8
GIT binary patch
literal 575
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literal 0
HcmV?d00001

diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/hr/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/hr/LC_MESSAGES/sphinx.po
new file mode 100644
index 0000000000..a84221b952
--- /dev/null
+++ b/doc/utils/sphinx-config/_themes/lammps_theme/locale/hr/LC_MESSAGES/sphinx.po
@@ -0,0 +1,23 @@
+# English translations for sphinx_rtd_theme.
+# Copyright (C) 2019 ORGANIZATION
+# This file is distributed under the same license as the sphinx_rtd_theme
+# project.
+# FIRST AUTHOR <EMAIL@ADDRESS>, 2019.
+# 
+# Translators:
+# Ivan Bratović, 2022
+# 
+msgid ""
+msgstr ""
+"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n"
+"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
+"POT-Creation-Date: 2022-11-04 12:02-0700\n"
+"PO-Revision-Date: 2019-07-16 21:44+0000\n"
+"Last-Translator: Ivan Bratović, 2022\n"
+"Language-Team: Croatian (https://www.transifex.com/readthedocs/teams/101354/hr/)\n"
+"MIME-Version: 1.0\n"
+"Content-Type: text/plain; charset=UTF-8\n"
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+"Generated-By: Babel 2.10.1\n"
+"Language: hr\n"
+"Plural-Forms: nplurals=3; plural=n%10==1 && n%100!=11 ? 0 : n%10>=2 && n%10<=4 && (n%100<10 || n%100>=20) ? 1 : 2;\n"
diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/hu/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/hu/LC_MESSAGES/sphinx.mo
new file mode 100644
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diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/hu/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/hu/LC_MESSAGES/sphinx.po
new file mode 100644
index 0000000000..f6545b75c6
--- /dev/null
+++ b/doc/utils/sphinx-config/_themes/lammps_theme/locale/hu/LC_MESSAGES/sphinx.po
@@ -0,0 +1,23 @@
+# English translations for sphinx_rtd_theme.
+# Copyright (C) 2019 ORGANIZATION
+# This file is distributed under the same license as the sphinx_rtd_theme
+# project.
+# FIRST AUTHOR <EMAIL@ADDRESS>, 2019.
+# 
+# Translators:
+# Balázs Úr, 2022
+# 
+msgid ""
+msgstr ""
+"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n"
+"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
+"POT-Creation-Date: 2022-11-04 12:02-0700\n"
+"PO-Revision-Date: 2019-07-16 21:44+0000\n"
+"Last-Translator: Balázs Úr, 2022\n"
+"Language-Team: Hungarian (https://www.transifex.com/readthedocs/teams/101354/hu/)\n"
+"MIME-Version: 1.0\n"
+"Content-Type: text/plain; charset=UTF-8\n"
+"Content-Transfer-Encoding: 8bit\n"
+"Generated-By: Babel 2.10.1\n"
+"Language: hu\n"
+"Plural-Forms: nplurals=2; plural=(n != 1);\n"
diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/it/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/it/LC_MESSAGES/sphinx.mo
index 61cf97b970c61d13a55aec533f9fcf0aeec33953..13703b4a91ff9878f62ccb137dcdc0ca10a89afe 100644
GIT binary patch
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diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/it/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/it/LC_MESSAGES/sphinx.po
index 02580a0ca2..f367b2b104 100644
--- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/it/LC_MESSAGES/sphinx.po
+++ b/doc/utils/sphinx-config/_themes/lammps_theme/locale/it/LC_MESSAGES/sphinx.po
@@ -7,21 +7,23 @@
 # Translators:
 # Anthony <aj@ohess.org>, 2021
 # Maurizio Paglia <mpaglia0@gmail.com>, 2021
+# albanobattistella <albano_battistella@hotmail.com>, 2022
+# Benjamin Bach <benjaoming@gmail.com>, 2022
 # 
 msgid ""
 msgstr ""
 "Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n"
 "Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
-"POT-Creation-Date: 2021-09-13 13:35-0600\n"
+"POT-Creation-Date: 2022-11-04 12:02-0700\n"
 "PO-Revision-Date: 2019-07-16 21:44+0000\n"
-"Last-Translator: Maurizio Paglia <mpaglia0@gmail.com>, 2021\n"
+"Last-Translator: Benjamin Bach <benjaoming@gmail.com>, 2022\n"
 "Language-Team: Italian (https://www.transifex.com/readthedocs/teams/101354/it/)\n"
 "MIME-Version: 1.0\n"
 "Content-Type: text/plain; charset=UTF-8\n"
 "Content-Transfer-Encoding: 8bit\n"
-"Generated-By: Babel 2.8.0\n"
+"Generated-By: Babel 2.10.1\n"
 "Language: it\n"
-"Plural-Forms: nplurals=2; plural=(n != 1);\n"
+"Plural-Forms: nplurals=3; plural=n == 1 ? 0 : n != 0 && n % 1000000 == 0 ? 1 : 2;\n"
 
 #. This is an ARIA section label for page links, including previous/next page
 #. link and links to GitHub/GitLab/etc.
@@ -95,10 +97,10 @@ msgstr "Ultimo aggiornamento il %(last_updated)s."
 #: sphinx_rtd_theme/footer.html:53
 #, python-format
 msgid "Built with %(sphinx_web)s using a"
-msgstr "Realizzato con %(sphinx_web)s e il tema"
+msgstr "Realizzato con %(sphinx_web)s usando un"
 
 #. "theme" refers to a theme for Sphinx, which alters the appearance of the
-#. generated documenation
+#. generated documentation
 #: sphinx_rtd_theme/footer.html:55
 msgid "theme"
 msgstr "tema"
diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/lt/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/lt/LC_MESSAGES/sphinx.mo
index 6c37e185c645c0bf4e4d34317aec2320e6fedaf9..71417415a5250ece8f2e5c10c6f7446dc737d125 100644
GIT binary patch
delta 330
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diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/lt/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/lt/LC_MESSAGES/sphinx.po
index 6b5f341a27..0b9752bc55 100644
--- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/lt/LC_MESSAGES/sphinx.po
+++ b/doc/utils/sphinx-config/_themes/lammps_theme/locale/lt/LC_MESSAGES/sphinx.po
@@ -11,14 +11,14 @@ msgid ""
 msgstr ""
 "Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n"
 "Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
-"POT-Creation-Date: 2021-09-13 13:35-0600\n"
+"POT-Creation-Date: 2022-11-04 12:02-0700\n"
 "PO-Revision-Date: 2019-07-16 21:44+0000\n"
 "Last-Translator: Tomas Straupis, 2021\n"
 "Language-Team: Lithuanian (https://www.transifex.com/readthedocs/teams/101354/lt/)\n"
 "MIME-Version: 1.0\n"
 "Content-Type: text/plain; charset=UTF-8\n"
 "Content-Transfer-Encoding: 8bit\n"
-"Generated-By: Babel 2.8.0\n"
+"Generated-By: Babel 2.10.1\n"
 "Language: lt\n"
 "Plural-Forms: nplurals=4; plural=(n % 10 == 1 && (n % 100 > 19 || n % 100 < 11) ? 0 : (n % 10 >= 2 && n % 10 <=9) && (n % 100 > 19 || n % 100 < 11) ? 1 : n % 1 != 0 ? 2: 3);\n"
 
@@ -97,7 +97,7 @@ msgid "Built with %(sphinx_web)s using a"
 msgstr "Surinkta su %(sphinx_web)s naudojant"
 
 #. "theme" refers to a theme for Sphinx, which alters the appearance of the
-#. generated documenation
+#. generated documentation
 #: sphinx_rtd_theme/footer.html:55
 msgid "theme"
 msgstr "temÄ…"
diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/nl/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/nl/LC_MESSAGES/sphinx.mo
index 863bf7c031675bb267a0f4372bcf49e5d53ff6f3..1fb5be97d172e5c1d9823545c1aa474a0c97212c 100644
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diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/nl/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/nl/LC_MESSAGES/sphinx.po
index d53bb813bf..05f65b695a 100644
--- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/nl/LC_MESSAGES/sphinx.po
+++ b/doc/utils/sphinx-config/_themes/lammps_theme/locale/nl/LC_MESSAGES/sphinx.po
@@ -11,14 +11,14 @@ msgid ""
 msgstr ""
 "Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n"
 "Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
-"POT-Creation-Date: 2021-09-13 13:35-0600\n"
+"POT-Creation-Date: 2022-11-04 12:02-0700\n"
 "PO-Revision-Date: 2019-07-16 21:44+0000\n"
 "Last-Translator: Jesse Tan, 2021\n"
 "Language-Team: Dutch (https://www.transifex.com/readthedocs/teams/101354/nl/)\n"
 "MIME-Version: 1.0\n"
 "Content-Type: text/plain; charset=UTF-8\n"
 "Content-Transfer-Encoding: 8bit\n"
-"Generated-By: Babel 2.8.0\n"
+"Generated-By: Babel 2.10.1\n"
 "Language: nl\n"
 "Plural-Forms: nplurals=2; plural=(n != 1);\n"
 
@@ -97,7 +97,7 @@ msgid "Built with %(sphinx_web)s using a"
 msgstr "Gebouwd met %(sphinx_web)s met een"
 
 #. "theme" refers to a theme for Sphinx, which alters the appearance of the
-#. generated documenation
+#. generated documentation
 #: sphinx_rtd_theme/footer.html:55
 msgid "theme"
 msgstr "thema"
diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/pl/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/pl/LC_MESSAGES/sphinx.mo
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GIT binary patch
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delta 252
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diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/pl/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/pl/LC_MESSAGES/sphinx.po
index 219977cbb5..cc80bba3b9 100644
--- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/pl/LC_MESSAGES/sphinx.po
+++ b/doc/utils/sphinx-config/_themes/lammps_theme/locale/pl/LC_MESSAGES/sphinx.po
@@ -11,14 +11,14 @@ msgid ""
 msgstr ""
 "Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n"
 "Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
-"POT-Creation-Date: 2021-09-13 13:35-0600\n"
+"POT-Creation-Date: 2022-11-04 12:02-0700\n"
 "PO-Revision-Date: 2019-07-16 21:44+0000\n"
 "Last-Translator: Michal Sniatala, 2021\n"
 "Language-Team: Polish (https://www.transifex.com/readthedocs/teams/101354/pl/)\n"
 "MIME-Version: 1.0\n"
 "Content-Type: text/plain; charset=UTF-8\n"
 "Content-Transfer-Encoding: 8bit\n"
-"Generated-By: Babel 2.8.0\n"
+"Generated-By: Babel 2.10.1\n"
 "Language: pl\n"
 "Plural-Forms: nplurals=4; plural=(n==1 ? 0 : (n%10>=2 && n%10<=4) && (n%100<12 || n%100>14) ? 1 : n!=1 && (n%10>=0 && n%10<=1) || (n%10>=5 && n%10<=9) || (n%100>=12 && n%100<=14) ? 2 : 3);\n"
 
diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/pt/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/pt/LC_MESSAGES/sphinx.mo
index 8d13083119b52a943b7d821f97afb74c68718cfe..ad78cec970e3e66e9ee341ef8c4ce13239327a61 100644
GIT binary patch
delta 350
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delta 297
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diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/pt/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/pt/LC_MESSAGES/sphinx.po
index c7406d0329..5d540fe0f6 100644
--- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/pt/LC_MESSAGES/sphinx.po
+++ b/doc/utils/sphinx-config/_themes/lammps_theme/locale/pt/LC_MESSAGES/sphinx.po
@@ -11,16 +11,16 @@ msgid ""
 msgstr ""
 "Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n"
 "Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
-"POT-Creation-Date: 2021-09-13 13:35-0600\n"
+"POT-Creation-Date: 2022-11-04 12:02-0700\n"
 "PO-Revision-Date: 2019-07-16 21:44+0000\n"
 "Last-Translator: Ana Costa <anacosta.xl@gmail.com>, 2021\n"
 "Language-Team: Portuguese (https://www.transifex.com/readthedocs/teams/101354/pt/)\n"
 "MIME-Version: 1.0\n"
 "Content-Type: text/plain; charset=UTF-8\n"
 "Content-Transfer-Encoding: 8bit\n"
-"Generated-By: Babel 2.8.0\n"
+"Generated-By: Babel 2.10.1\n"
 "Language: pt\n"
-"Plural-Forms: nplurals=2; plural=(n != 1);\n"
+"Plural-Forms: nplurals=3; plural=(n == 0 || n == 1) ? 0 : n != 0 && n % 1000000 == 0 ? 1 : 2;\n"
 
 #. This is an ARIA section label for page links, including previous/next page
 #. link and links to GitHub/GitLab/etc.
@@ -82,7 +82,7 @@ msgid "Built with %(sphinx_web)s using a"
 msgstr "Compilado com %(sphinx_web)s usando um"
 
 #. "theme" refers to a theme for Sphinx, which alters the appearance of the
-#. generated documenation
+#. generated documentation
 #: sphinx_rtd_theme/footer.html:55
 msgid "theme"
 msgstr "tema"
diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/pt_BR/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/pt_BR/LC_MESSAGES/sphinx.mo
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GIT binary patch
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dzF}`o85(Rgd`X<fjb1V7a63BN-AEq9{sI3cH);R?

delta 357
zcmXZWy-or_5Ww*{PB<_c&j1!+aU@2O<j5@tMj=qx=tHQ96%BqtsL##{Deehq2%#dm
z%2@FV7FPCJ+t^s}-*Cxfe>=02+4;&(^NYF>{23x%QlujyWlQ7;ySRsA+`=htV}yse
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vqx`1daJ`doo_sJ=SV+C>)>_VEZ`i->wafQT$5F@Ock0PJt$NXw^=z&HXBI2X

diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/pt_BR/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/pt_BR/LC_MESSAGES/sphinx.po
index 7407b7dc49..b2e1bd27b8 100644
--- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/pt_BR/LC_MESSAGES/sphinx.po
+++ b/doc/utils/sphinx-config/_themes/lammps_theme/locale/pt_BR/LC_MESSAGES/sphinx.po
@@ -6,22 +6,22 @@
 # 
 # Translators:
 # Rafael Fontenelle <rffontenelle@gmail.com>, 2021
-# Wellington Uemura <wellingtonuemura@gmail.com>, 2021
+# Wellington Uemura <wellingtonuemura@gmail.com>, 2022
 # 
 msgid ""
 msgstr ""
 "Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n"
 "Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
-"POT-Creation-Date: 2021-09-13 13:35-0600\n"
+"POT-Creation-Date: 2022-11-04 12:02-0700\n"
 "PO-Revision-Date: 2019-07-16 21:44+0000\n"
-"Last-Translator: Wellington Uemura <wellingtonuemura@gmail.com>, 2021\n"
+"Last-Translator: Wellington Uemura <wellingtonuemura@gmail.com>, 2022\n"
 "Language-Team: Portuguese (Brazil) (https://www.transifex.com/readthedocs/teams/101354/pt_BR/)\n"
 "MIME-Version: 1.0\n"
 "Content-Type: text/plain; charset=UTF-8\n"
 "Content-Transfer-Encoding: 8bit\n"
-"Generated-By: Babel 2.8.0\n"
+"Generated-By: Babel 2.10.1\n"
 "Language: pt_BR\n"
-"Plural-Forms: nplurals=2; plural=(n > 1);\n"
+"Plural-Forms: nplurals=3; plural=(n == 0 || n == 1) ? 0 : n != 0 && n % 1000000 == 0 ? 1 : 2;\n"
 
 #. This is an ARIA section label for page links, including previous/next page
 #. link and links to GitHub/GitLab/etc.
@@ -98,7 +98,7 @@ msgid "Built with %(sphinx_web)s using a"
 msgstr "Compilado com %(sphinx_web)s usando um"
 
 #. "theme" refers to a theme for Sphinx, which alters the appearance of the
-#. generated documenation
+#. generated documentation
 #: sphinx_rtd_theme/footer.html:55
 msgid "theme"
 msgstr "tema"
diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/ru/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/ru/LC_MESSAGES/sphinx.mo
index 709ba4896313106902ddf85283ca5da48e3bb859..125962a29c649fb96e886cc3d3e99905a30fab55 100644
GIT binary patch
delta 335
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delta 332
zcmXZXO-lk%7{&49<S_Y)gdiwEy08}*xzkwG1hpwF%7q}bbmhXpMH{!`M+m8p5aKGD
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diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/ru/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/ru/LC_MESSAGES/sphinx.po
index 03a622c50a..ac28b2ac53 100644
--- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/ru/LC_MESSAGES/sphinx.po
+++ b/doc/utils/sphinx-config/_themes/lammps_theme/locale/ru/LC_MESSAGES/sphinx.po
@@ -12,14 +12,14 @@ msgid ""
 msgstr ""
 "Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n"
 "Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
-"POT-Creation-Date: 2021-09-13 13:35-0600\n"
+"POT-Creation-Date: 2022-11-04 12:02-0700\n"
 "PO-Revision-Date: 2019-07-16 21:44+0000\n"
 "Last-Translator: Dmitry Shachnev <mitya57@gmail.com>, 2021\n"
 "Language-Team: Russian (https://www.transifex.com/readthedocs/teams/101354/ru/)\n"
 "MIME-Version: 1.0\n"
 "Content-Type: text/plain; charset=UTF-8\n"
 "Content-Transfer-Encoding: 8bit\n"
-"Generated-By: Babel 2.8.0\n"
+"Generated-By: Babel 2.10.1\n"
 "Language: ru\n"
 "Plural-Forms: nplurals=4; plural=(n%10==1 && n%100!=11 ? 0 : n%10>=2 && n%10<=4 && (n%100<12 || n%100>14) ? 1 : n%10==0 || (n%10>=5 && n%10<=9) || (n%100>=11 && n%100<=14)? 2 : 3);\n"
 
@@ -98,7 +98,7 @@ msgid "Built with %(sphinx_web)s using a"
 msgstr "Собрано при помощи %(sphinx_web)s � и�пользованием"
 
 #. "theme" refers to a theme for Sphinx, which alters the appearance of the
-#. generated documenation
+#. generated documentation
 #: sphinx_rtd_theme/footer.html:55
 msgid "theme"
 msgstr "темы,"
diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/sphinx.pot b/doc/utils/sphinx-config/_themes/lammps_theme/locale/sphinx.pot
index bcfd5c6433..d0d1fb6e13 100644
--- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/sphinx.pot
+++ b/doc/utils/sphinx-config/_themes/lammps_theme/locale/sphinx.pot
@@ -1,22 +1,22 @@
 # Translations template for sphinx_rtd_theme.
-# Copyright (C) 2021 ORGANIZATION
+# Copyright (C) 2022 ORGANIZATION
 # This file is distributed under the same license as the sphinx_rtd_theme
 # project.
-# FIRST AUTHOR <EMAIL@ADDRESS>, 2021.
+# FIRST AUTHOR <EMAIL@ADDRESS>, 2022.
 #
 #, fuzzy
 msgid ""
 msgstr ""
-"Project-Id-Version: sphinx_rtd_theme 1.0.0\n"
+"Project-Id-Version: sphinx_rtd_theme 1.1.1\n"
 "Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
-"POT-Creation-Date: 2021-09-13 13:35-0600\n"
+"POT-Creation-Date: 2022-11-04 12:02-0700\n"
 "PO-Revision-Date: YEAR-MO-DA HO:MI+ZONE\n"
 "Last-Translator: FULL NAME <EMAIL@ADDRESS>\n"
 "Language-Team: LANGUAGE <LL@li.org>\n"
 "MIME-Version: 1.0\n"
 "Content-Type: text/plain; charset=utf-8\n"
 "Content-Transfer-Encoding: 8bit\n"
-"Generated-By: Babel 2.8.0\n"
+"Generated-By: Babel 2.10.1\n"
 
 #. This is an ARIA section label for page links, including previous/next page
 #. link and links to GitHub/GitLab/etc.
@@ -92,7 +92,7 @@ msgid "Built with %(sphinx_web)s using a"
 msgstr ""
 
 #. "theme" refers to a theme for Sphinx, which alters the appearance of the
-#. generated documenation
+#. generated documentation
 #: sphinx_rtd_theme/footer.html:55
 msgid "theme"
 msgstr ""
diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/sv/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/sv/LC_MESSAGES/sphinx.mo
index 5fd49bbd4ece9c0c7382b983bb6a7523738624a1..cd96317f8c28d6bde57ce1770a696218d8002384 100644
GIT binary patch
delta 271
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delta 268
zcmXZWziPrz6vy$OG4T&JB}%KSAawGUgkZ289NbFL&PDJQL|>rjBIwc*I(2EEArH{S
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diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/sv/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/sv/LC_MESSAGES/sphinx.po
index 7f2fc1fa16..b708a64c5a 100644
--- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/sv/LC_MESSAGES/sphinx.po
+++ b/doc/utils/sphinx-config/_themes/lammps_theme/locale/sv/LC_MESSAGES/sphinx.po
@@ -11,14 +11,14 @@ msgid ""
 msgstr ""
 "Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n"
 "Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
-"POT-Creation-Date: 2021-09-13 13:35-0600\n"
+"POT-Creation-Date: 2022-11-04 12:02-0700\n"
 "PO-Revision-Date: 2019-07-16 21:44+0000\n"
 "Last-Translator: Daniel Holmberg <daniel.holmberg97@gmail.com>, 2020\n"
 "Language-Team: Swedish (https://www.transifex.com/readthedocs/teams/101354/sv/)\n"
 "MIME-Version: 1.0\n"
 "Content-Type: text/plain; charset=UTF-8\n"
 "Content-Transfer-Encoding: 8bit\n"
-"Generated-By: Babel 2.8.0\n"
+"Generated-By: Babel 2.10.1\n"
 "Language: sv\n"
 "Plural-Forms: nplurals=2; plural=(n != 1);\n"
 
@@ -70,7 +70,7 @@ msgid "Built with %(sphinx_web)s using a"
 msgstr "Gjord med %(sphinx_web)s med hjälp av"
 
 #. "theme" refers to a theme for Sphinx, which alters the appearance of the
-#. generated documenation
+#. generated documentation
 #: sphinx_rtd_theme/footer.html:55
 msgid "theme"
 msgstr "tema"
diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/tr/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/tr/LC_MESSAGES/sphinx.mo
index a49a8b5d3ba16b22f07abe764fdce04dd5cceacc..51f60a6679bf223edff3048e42cfaa652fc40730 100644
GIT binary patch
delta 263
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delta 260
zcmXZWzY76z7{~GFxTE|$B$+UX<#g9Y7}#wVDT`4yf591z%6z;1_FH67O4%4}7Au>@
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cXE|=war<uDvOBw}e%UpRRkYi(1K-$3e!u-7<NyEw

diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/tr/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/tr/LC_MESSAGES/sphinx.po
index 8ad4d5599e..bf84461add 100644
--- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/tr/LC_MESSAGES/sphinx.po
+++ b/doc/utils/sphinx-config/_themes/lammps_theme/locale/tr/LC_MESSAGES/sphinx.po
@@ -11,14 +11,14 @@ msgid ""
 msgstr ""
 "Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n"
 "Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
-"POT-Creation-Date: 2021-09-13 13:35-0600\n"
+"POT-Creation-Date: 2022-11-04 12:02-0700\n"
 "PO-Revision-Date: 2019-07-16 21:44+0000\n"
 "Last-Translator: BouRock, 2020\n"
 "Language-Team: Turkish (https://www.transifex.com/readthedocs/teams/101354/tr/)\n"
 "MIME-Version: 1.0\n"
 "Content-Type: text/plain; charset=UTF-8\n"
 "Content-Transfer-Encoding: 8bit\n"
-"Generated-By: Babel 2.8.0\n"
+"Generated-By: Babel 2.10.1\n"
 "Language: tr\n"
 "Plural-Forms: nplurals=2; plural=(n > 1);\n"
 
@@ -62,7 +62,7 @@ msgid "Last updated on %(last_updated)s."
 msgstr "Son olarak %(last_updated)s tarihinde güncellendi."
 
 #. "theme" refers to a theme for Sphinx, which alters the appearance of the
-#. generated documenation
+#. generated documentation
 #: sphinx_rtd_theme/footer.html:55
 msgid "theme"
 msgstr "tema"
diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/zh_CN/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/zh_CN/LC_MESSAGES/sphinx.mo
index 68378de345a94a823ac3563c3debf7c8fd4218a7..0d616e647954a082c43dbe227bb0d36203535874 100644
GIT binary patch
delta 1268
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diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/zh_CN/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/zh_CN/LC_MESSAGES/sphinx.po
index 144589e499..677c0f9330 100644
--- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/zh_CN/LC_MESSAGES/sphinx.po
+++ b/doc/utils/sphinx-config/_themes/lammps_theme/locale/zh_CN/LC_MESSAGES/sphinx.po
@@ -6,39 +6,52 @@
 # 
 # Translators:
 # 王赛 <wangsai@bootcss.com>, 2019
-# Anthony <aj@ohess.org>, 2020
+# Anthony <aj@ohess.org>, 2022
+# JY3, 2022
 # 
 msgid ""
 msgstr ""
 "Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n"
 "Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
-"POT-Creation-Date: 2021-09-13 13:35-0600\n"
+"POT-Creation-Date: 2022-11-04 12:02-0700\n"
 "PO-Revision-Date: 2019-07-16 21:44+0000\n"
-"Last-Translator: Anthony <aj@ohess.org>, 2020\n"
+"Last-Translator: JY3, 2022\n"
 "Language-Team: Chinese (China) (https://www.transifex.com/readthedocs/teams/101354/zh_CN/)\n"
 "MIME-Version: 1.0\n"
 "Content-Type: text/plain; charset=UTF-8\n"
 "Content-Transfer-Encoding: 8bit\n"
-"Generated-By: Babel 2.8.0\n"
+"Generated-By: Babel 2.10.1\n"
 "Language: zh_CN\n"
 "Plural-Forms: nplurals=1; plural=0;\n"
 
+#. This is an ARIA section label for page links, including previous/next page
+#. link and links to GitHub/GitLab/etc.
+#: sphinx_rtd_theme/breadcrumbs.html:22
+msgid "Page navigation"
+msgstr "页�导航"
+
 #: sphinx_rtd_theme/breadcrumbs.html:37 sphinx_rtd_theme/breadcrumbs.html:39
 msgid "Edit on GitHub"
-msgstr "在 GitHub 上修改"
+msgstr "在 GitHub 上编辑"
 
 #: sphinx_rtd_theme/breadcrumbs.html:44 sphinx_rtd_theme/breadcrumbs.html:46
 msgid "Edit on Bitbucket"
-msgstr "在 Bitbucket 上修改"
+msgstr "在 Bitbucket 上编辑"
 
 #: sphinx_rtd_theme/breadcrumbs.html:51 sphinx_rtd_theme/breadcrumbs.html:53
 msgid "Edit on GitLab"
-msgstr "在 GitLab 上修改"
+msgstr "在 GitLab 上编辑"
 
 #: sphinx_rtd_theme/breadcrumbs.html:56 sphinx_rtd_theme/breadcrumbs.html:58
 msgid "View page source"
 msgstr "查看页���"
 
+#. This is an ARIA section label for sequential page links, such as previous
+#. and next page links.
+#: sphinx_rtd_theme/breadcrumbs.html:67
+msgid "Sequential page navigation"
+msgstr "顺��页�导航"
+
 #: sphinx_rtd_theme/breadcrumbs.html:69 sphinx_rtd_theme/footer.html:6
 msgid "Previous"
 msgstr "上一页"
@@ -47,6 +60,21 @@ msgstr "上一页"
 msgid "Next"
 msgstr "下一页"
 
+#. This is an ARIA section label for the footer section of the page.
+#: sphinx_rtd_theme/footer.html:4
+msgid "Footer"
+msgstr "页脚"
+
+#: sphinx_rtd_theme/footer.html:21
+#, python-format
+msgid "&#169; <a href=\"%(path)s\">Copyright</a> %(copyright)s."
+msgstr "&#169; <a href=\"%(path)s\">版�所有</a> %(copyright)s。"
+
+#: sphinx_rtd_theme/footer.html:23
+#, python-format
+msgid "&#169; Copyright %(copyright)s."
+msgstr "&#169; 版�所有 %(copyright)s。"
+
 #. Build is a noun, not a verb
 #: sphinx_rtd_theme/footer.html:30
 msgid "Build"
@@ -55,7 +83,7 @@ msgstr "构建"
 #. the phrase "revision" comes from Git, referring to a commit
 #: sphinx_rtd_theme/footer.html:36
 msgid "Revision"
-msgstr "修订"
+msgstr "版本"
 
 #: sphinx_rtd_theme/footer.html:41
 #, python-format
@@ -68,10 +96,10 @@ msgstr "最�更新时间 %(last_updated)s。"
 #: sphinx_rtd_theme/footer.html:53
 #, python-format
 msgid "Built with %(sphinx_web)s using a"
-msgstr "利用 %(sphinx_web)s 构建，使用了 "
+msgstr "利用 %(sphinx_web)s 构建，使用的 "
 
 #. "theme" refers to a theme for Sphinx, which alters the appearance of the
-#. generated documenation
+#. generated documentation
 #: sphinx_rtd_theme/footer.html:55
 msgid "theme"
 msgstr "主题"
@@ -81,12 +109,12 @@ msgstr "主题"
 #: sphinx_rtd_theme/footer.html:57
 #, python-format
 msgid "provided by %(readthedocs_web)s"
-msgstr "由 %(readthedocs_web)s开�"
+msgstr "由 %(readthedocs_web)s 开�"
 
 #: sphinx_rtd_theme/layout.html:97
 #, python-format
 msgid "Search within %(docstitle)s"
-msgstr "在 %(docstitle)s中�索"
+msgstr "在 %(docstitle)s 中�索"
 
 #: sphinx_rtd_theme/layout.html:105
 msgid "About these documents"
@@ -108,6 +136,17 @@ msgstr "版�所有"
 msgid "Logo"
 msgstr "Logo"
 
+#. This is an ARIA section label for the main navigation menu
+#: sphinx_rtd_theme/layout.html:173
+msgid "Navigation menu"
+msgstr "导航��"
+
+#. This is an ARIA section label for the navigation menu that is visible when
+#. viewing the page on mobile devices
+#: sphinx_rtd_theme/layout.html:195
+msgid "Mobile navigation menu"
+msgstr "移动版导航��"
+
 #: sphinx_rtd_theme/search.html:31
 msgid "Please activate JavaScript to enable the search functionality."
 msgstr "请�用 JavaScript 以便使用�索功能"
@@ -125,15 +164,15 @@ msgstr "您的�索没有匹�到任何文档。请确�所有��拼写正
 
 #: sphinx_rtd_theme/searchbox.html:4
 msgid "Search docs"
-msgstr "在文档中�索"
+msgstr "�索文档"
 
 #: sphinx_rtd_theme/versions.html:3 sphinx_rtd_theme/versions.html:11
 msgid "Versions"
-msgstr "版本列表"
+msgstr "版本"
 
 #: sphinx_rtd_theme/versions.html:17
 msgid "Downloads"
-msgstr "下载链接"
+msgstr "下载"
 
 #. The phrase "Read the Docs" is not translated
 #: sphinx_rtd_theme/versions.html:24
@@ -142,8 +181,11 @@ msgstr "托管于 Read the Docs"
 
 #: sphinx_rtd_theme/versions.html:26
 msgid "Project Home"
-msgstr "项目首页"
+msgstr "项目主页"
 
 #: sphinx_rtd_theme/versions.html:29
 msgid "Builds"
 msgstr "构建"
+
+#~ msgid "Docs"
+#~ msgstr "文档"
diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/searchbox.html b/doc/utils/sphinx-config/_themes/lammps_theme/searchbox.html
index 606f5c8c9d..bc3ee5f0d8 100644
--- a/doc/utils/sphinx-config/_themes/lammps_theme/searchbox.html
+++ b/doc/utils/sphinx-config/_themes/lammps_theme/searchbox.html
@@ -1,4 +1,4 @@
-{%- if builder != 'singlehtml' %}
+{%- if 'singlehtml' not in builder %}
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="{{ pathto('search') }}" method="get">
     <input type="text" name="q" placeholder="{{ _('Search docs') }}" />
diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/static/css/badge_only.css b/doc/utils/sphinx-config/_themes/lammps_theme/static/css/badge_only.css
index e380325bc6..c718cee441 100644
--- a/doc/utils/sphinx-config/_themes/lammps_theme/static/css/badge_only.css
+++ b/doc/utils/sphinx-config/_themes/lammps_theme/static/css/badge_only.css
@@ -1 +1 @@
-.fa:before{-webkit-font-smoothing:antialiased}.clearfix{*zoom:1}.clearfix:after,.clearfix:before{display:table;content:""}.clearfix:after{clear:both}@font-face{font-family:FontAwesome;font-style:normal;font-weight:400;src:url(fonts/fontawesome-webfont.eot?674f50d287a8c48dc19ba404d20fe713?#iefix) format("embedded-opentype"),url(fonts/fontawesome-webfont.woff2?af7ae505a9eed503f8b8e6982036873e) format("woff2"),url(fonts/fontawesome-webfont.woff?fee66e712a8a08eef5805a46892932ad) format("woff"),url(fonts/fontawesome-webfont.ttf?b06871f281fee6b241d60582ae9369b9) format("truetype"),url(fonts/fontawesome-webfont.svg?912ec66d7572ff821749319396470bde#FontAwesome) format("svg")}.fa:before{font-family:FontAwesome;font-style:normal;font-weight:400;line-height:1}.fa:before,a .fa{text-decoration:inherit}.fa:before,a .fa,li .fa{display:inline-block}li .fa-large:before{width:1.875em}ul.fas{list-style-type:none;margin-left:2em;text-indent:-.8em}ul.fas li .fa{width:.8em}ul.fas li .fa-large:before{vertical-align:baseline}.fa-book:before,.icon-book:before{content:"\f02d"}.fa-caret-down:before,.icon-caret-down:before{content:"\f0d7"}.fa-caret-up:before,.icon-caret-up:before{content:"\f0d8"}.fa-caret-left:before,.icon-caret-left:before{content:"\f0d9"}.fa-caret-right:before,.icon-caret-right:before{content:"\f0da"}.rst-versions{position:fixed;bottom:0;left:0;width:300px;color:#fcfcfc;background:#1f1d1d;font-family:Lato,proxima-nova,Helvetica Neue,Arial,sans-serif;z-index:400}.rst-versions a{color:#2980b9;text-decoration:none}.rst-versions .rst-badge-small{display:none}.rst-versions .rst-current-version{padding:12px;background-color:#272525;display:block;text-align:right;font-size:90%;cursor:pointer;color:#27ae60}.rst-versions .rst-current-version:after{clear:both;content:"";display:block}.rst-versions .rst-current-version .fa{color:#fcfcfc}.rst-versions .rst-current-version .fa-book,.rst-versions .rst-current-version .icon-book{float:left}.rst-versions .rst-current-version.rst-out-of-date{background-color:#e74c3c;color:#fff}.rst-versions .rst-current-version.rst-active-old-version{background-color:#f1c40f;color:#000}.rst-versions.shift-up{height:auto;max-height:100%;overflow-y:scroll}.rst-versions.shift-up .rst-other-versions{display:block}.rst-versions .rst-other-versions{font-size:90%;padding:12px;color:grey;display:none}.rst-versions .rst-other-versions hr{display:block;height:1px;border:0;margin:20px 0;padding:0;border-top:1px solid #413d3d}.rst-versions .rst-other-versions dd{display:inline-block;margin:0}.rst-versions .rst-other-versions dd a{display:inline-block;padding:6px;color:#fcfcfc}.rst-versions.rst-badge{width:auto;bottom:20px;right:20px;left:auto;border:none;max-width:300px;max-height:90%}.rst-versions.rst-badge .fa-book,.rst-versions.rst-badge .icon-book{float:none;line-height:30px}.rst-versions.rst-badge.shift-up .rst-current-version{text-align:right}.rst-versions.rst-badge.shift-up .rst-current-version .fa-book,.rst-versions.rst-badge.shift-up .rst-current-version .icon-book{float:left}.rst-versions.rst-badge>.rst-current-version{width:auto;height:30px;line-height:30px;padding:0 6px;display:block;text-align:center}@media screen and (max-width:768px){.rst-versions{width:85%;display:none}.rst-versions.shift{display:block}}
\ No newline at end of file
+.clearfix{*zoom:1}.clearfix:after,.clearfix:before{display:table;content:""}.clearfix:after{clear:both}@font-face{font-family:FontAwesome;font-style:normal;font-weight:400;src:url(fonts/fontawesome-webfont.eot?674f50d287a8c48dc19ba404d20fe713?#iefix) format("embedded-opentype"),url(fonts/fontawesome-webfont.woff2?af7ae505a9eed503f8b8e6982036873e) format("woff2"),url(fonts/fontawesome-webfont.woff?fee66e712a8a08eef5805a46892932ad) format("woff"),url(fonts/fontawesome-webfont.ttf?b06871f281fee6b241d60582ae9369b9) format("truetype"),url(fonts/fontawesome-webfont.svg?912ec66d7572ff821749319396470bde#FontAwesome) format("svg")}.fa:before{font-family:FontAwesome;font-style:normal;font-weight:400;line-height:1}.fa:before,a .fa{text-decoration:inherit}.fa:before,a .fa,li .fa{display:inline-block}li .fa-large:before{width:1.875em}ul.fas{list-style-type:none;margin-left:2em;text-indent:-.8em}ul.fas li .fa{width:.8em}ul.fas li .fa-large:before{vertical-align:baseline}.fa-book:before,.icon-book:before{content:"\f02d"}.fa-caret-down:before,.icon-caret-down:before{content:"\f0d7"}.fa-caret-up:before,.icon-caret-up:before{content:"\f0d8"}.fa-caret-left:before,.icon-caret-left:before{content:"\f0d9"}.fa-caret-right:before,.icon-caret-right:before{content:"\f0da"}.rst-versions{position:fixed;bottom:0;left:0;width:300px;color:#fcfcfc;background:#1f1d1d;font-family:Lato,proxima-nova,Helvetica Neue,Arial,sans-serif;z-index:400}.rst-versions a{color:#2980b9;text-decoration:none}.rst-versions .rst-badge-small{display:none}.rst-versions .rst-current-version{padding:12px;background-color:#272525;display:block;text-align:right;font-size:90%;cursor:pointer;color:#27ae60}.rst-versions .rst-current-version:after{clear:both;content:"";display:block}.rst-versions .rst-current-version .fa{color:#fcfcfc}.rst-versions .rst-current-version .fa-book,.rst-versions .rst-current-version .icon-book{float:left}.rst-versions .rst-current-version.rst-out-of-date{background-color:#e74c3c;color:#fff}.rst-versions .rst-current-version.rst-active-old-version{background-color:#f1c40f;color:#000}.rst-versions.shift-up{height:auto;max-height:100%;overflow-y:scroll}.rst-versions.shift-up .rst-other-versions{display:block}.rst-versions .rst-other-versions{font-size:90%;padding:12px;color:grey;display:none}.rst-versions .rst-other-versions hr{display:block;height:1px;border:0;margin:20px 0;padding:0;border-top:1px solid #413d3d}.rst-versions .rst-other-versions dd{display:inline-block;margin:0}.rst-versions .rst-other-versions dd a{display:inline-block;padding:6px;color:#fcfcfc}.rst-versions.rst-badge{width:auto;bottom:20px;right:20px;left:auto;border:none;max-width:300px;max-height:90%}.rst-versions.rst-badge .fa-book,.rst-versions.rst-badge .icon-book{float:none;line-height:30px}.rst-versions.rst-badge.shift-up .rst-current-version{text-align:right}.rst-versions.rst-badge.shift-up .rst-current-version .fa-book,.rst-versions.rst-badge.shift-up .rst-current-version .icon-book{float:left}.rst-versions.rst-badge>.rst-current-version{width:auto;height:30px;line-height:30px;padding:0 6px;display:block;text-align:center}@media screen and (max-width:768px){.rst-versions{width:85%;display:none}.rst-versions.shift{display:block}}
\ No newline at end of file
diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/static/css/theme.css b/doc/utils/sphinx-config/_themes/lammps_theme/static/css/theme.css
index 0d9ae7e1a4..10c3817fbc 100644
--- a/doc/utils/sphinx-config/_themes/lammps_theme/static/css/theme.css
+++ b/doc/utils/sphinx-config/_themes/lammps_theme/static/css/theme.css
@@ -1,4 +1,4 @@
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deleted file mode 100644
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deleted file mode 100644
index 45fdf33830..0000000000
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diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/static/js/modernizr.min.js b/doc/utils/sphinx-config/_themes/lammps_theme/static/js/modernizr.min.js
deleted file mode 100644
index f65d479747..0000000000
--- a/doc/utils/sphinx-config/_themes/lammps_theme/static/js/modernizr.min.js
+++ /dev/null
@@ -1,4 +0,0 @@
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diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/theme.conf b/doc/utils/sphinx-config/_themes/lammps_theme/theme.conf
index 9599fafd13..d39ad2c12a 100644
--- a/doc/utils/sphinx-config/_themes/lammps_theme/theme.conf
+++ b/doc/utils/sphinx-config/_themes/lammps_theme/theme.conf
@@ -4,6 +4,7 @@ stylesheet = css/theme.css
 pygments_style = default
 
 [options]
+canonical_url =
 analytics_id =
 analytics_anonymize_ip = False
 collapse_navigation = False
diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/versions.html b/doc/utils/sphinx-config/_themes/lammps_theme/versions.html
index f0ec4fea1a..6953e844e8 100644
--- a/doc/utils/sphinx-config/_themes/lammps_theme/versions.html
+++ b/doc/utils/sphinx-config/_themes/lammps_theme/versions.html
@@ -1,6 +1,6 @@
 {% if READTHEDOCS or display_manual_versions %}
 {# Add rst-badge after rst-versions for small badge style. #}
-  <div class="rst-versions" data-toggle="rst-versions" role="note" aria-label="versions">
+  <div class="rst-versions" data-toggle="rst-versions" role="note" aria-label="{{ _('Versions') }}">
     <span class="rst-current-version" data-toggle="rst-current-version">
       <span class="fa fa-book"> Version</span>
       {{ current_version }}

From 34677f78c2853cdd2e93f045443ff51d2be87b9c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 7 Nov 2022 08:57:12 -0500
Subject: [PATCH 218/488] initialize ADIOS dumps only the first time when used
 in multiple runs

---
 src/ADIOS/dump_atom_adios.cpp | 96 ++++++++++++++++++-----------------
 1 file changed, 49 insertions(+), 47 deletions(-)

diff --git a/src/ADIOS/dump_atom_adios.cpp b/src/ADIOS/dump_atom_adios.cpp
index 5ef17efeaa..8b76b6db91 100644
--- a/src/ADIOS/dump_atom_adios.cpp
+++ b/src/ADIOS/dump_atom_adios.cpp
@@ -268,61 +268,63 @@ void DumpAtomADIOS::init_style()
   else if (scale_flag == 0 && image_flag == 1)
     pack_choice = &DumpAtomADIOS::pack_noscale_image;
 
-  /* Define the group of variables for the atom style here since it's a fixed
-     * set */
-  internal->io = internal->ad->DeclareIO(internal->ioName);
-  if (!internal->io.InConfigFile()) {
-    // if not defined by user, we can change the default settings
-    // BPFile is the default writer
-    internal->io.SetEngine("BPFile");
-    int num_aggregators = multiproc;
-    if (num_aggregators == 0) num_aggregators = 1;
-    auto nstreams = std::to_string(num_aggregators);
-    internal->io.SetParameters({{"substreams", nstreams}});
-    if (me == 0)
-      utils::logmesg(lmp, "ADIOS method for {} is n-to-m (aggregation with {} writers)\n", filename,
-                     nstreams);
-  }
+  /* Define the group of variables for the atom style here since it's a fixed set */
 
-  internal->io.DefineVariable<uint64_t>("ntimestep");
-  internal->io.DefineVariable<uint64_t>("natoms");
+  if (!internal->io) {
+    internal->io = internal->ad->DeclareIO(internal->ioName);
+    if (!internal->io.InConfigFile()) {
+      // if not defined by user, we can change the default settings
+      // BPFile is the default writer
+      internal->io.SetEngine("BPFile");
+      int num_aggregators = multiproc;
+      if (num_aggregators == 0) num_aggregators = 1;
+      auto nstreams = std::to_string(num_aggregators);
+      internal->io.SetParameters({{"substreams", nstreams}});
+      if (me == 0)
+        utils::logmesg(lmp, "ADIOS method for {} is n-to-m (aggregation with {} writers)\n", filename,
+                       nstreams);
+    }
 
-  internal->io.DefineVariable<int>("nprocs");
-  internal->io.DefineVariable<int>("ncolumns");
+    internal->io.DefineVariable<uint64_t>("ntimestep");
+    internal->io.DefineVariable<uint64_t>("natoms");
 
-  internal->io.DefineVariable<double>("boxxlo");
-  internal->io.DefineVariable<double>("boxxhi");
-  internal->io.DefineVariable<double>("boxylo");
-  internal->io.DefineVariable<double>("boxyhi");
-  internal->io.DefineVariable<double>("boxzlo");
-  internal->io.DefineVariable<double>("boxzhi");
+    internal->io.DefineVariable<int>("nprocs");
+    internal->io.DefineVariable<int>("ncolumns");
 
-  internal->io.DefineVariable<double>("boxxy");
-  internal->io.DefineVariable<double>("boxxz");
-  internal->io.DefineVariable<double>("boxyz");
+    internal->io.DefineVariable<double>("boxxlo");
+    internal->io.DefineVariable<double>("boxxhi");
+    internal->io.DefineVariable<double>("boxylo");
+    internal->io.DefineVariable<double>("boxyhi");
+    internal->io.DefineVariable<double>("boxzlo");
+    internal->io.DefineVariable<double>("boxzhi");
 
-  internal->io.DefineAttribute<int>("triclinic", domain->triclinic);
-  internal->io.DefineAttribute<int>("scaled", scale_flag);
-  internal->io.DefineAttribute<int>("image", image_flag);
+    internal->io.DefineVariable<double>("boxxy");
+    internal->io.DefineVariable<double>("boxxz");
+    internal->io.DefineVariable<double>("boxyz");
 
-  int *boundaryptr = reinterpret_cast<int *>(domain->boundary);
-  internal->io.DefineAttribute<int>("boundary", boundaryptr, 6);
+    internal->io.DefineAttribute<int>("triclinic", domain->triclinic);
+    internal->io.DefineAttribute<int>("scaled", scale_flag);
+    internal->io.DefineAttribute<int>("image", image_flag);
 
-  auto nColumns = static_cast<size_t>(size_one);
-  internal->io.DefineAttribute<std::string>("columns", columnNames.data(), nColumns);
-  internal->io.DefineAttribute<std::string>("columnstr", columns);
-  internal->io.DefineAttribute<std::string>("boundarystr", boundstr);
-  internal->io.DefineAttribute<std::string>("LAMMPS/dump_style", "atom");
-  internal->io.DefineAttribute<std::string>("LAMMPS/version", lmp->version);
-  internal->io.DefineAttribute<std::string>("LAMMPS/num_ver", std::to_string(lmp->num_ver));
+    int *boundaryptr = reinterpret_cast<int *>(domain->boundary);
+    internal->io.DefineAttribute<int>("boundary", boundaryptr, 6);
 
-  // local dimension variables
-  internal->io.DefineVariable<uint64_t>("nme", {adios2::LocalValueDim});
-  internal->io.DefineVariable<uint64_t>("offset", {adios2::LocalValueDim});
+    auto nColumns = static_cast<size_t>(size_one);
+    internal->io.DefineAttribute<std::string>("columns", columnNames.data(), nColumns);
+    internal->io.DefineAttribute<std::string>("columnstr", columns);
+    internal->io.DefineAttribute<std::string>("boundarystr", boundstr);
+    internal->io.DefineAttribute<std::string>("LAMMPS/dump_style", "atom");
+    internal->io.DefineAttribute<std::string>("LAMMPS/version", lmp->version);
+    internal->io.DefineAttribute<std::string>("LAMMPS/num_ver", std::to_string(lmp->num_ver));
 
-  // atom table size is not known at the moment
-  // it will be correctly defined at the moment of write
-  size_t UnknownSizeYet = 1;
-  internal->varAtoms = internal->io.DefineVariable<double>(
+    // local dimension variables
+    internal->io.DefineVariable<uint64_t>("nme", {adios2::LocalValueDim});
+    internal->io.DefineVariable<uint64_t>("offset", {adios2::LocalValueDim});
+
+    // atom table size is not known at the moment
+    // it will be correctly defined at the moment of write
+    size_t UnknownSizeYet = 1;
+    internal->varAtoms = internal->io.DefineVariable<double>(
       "atoms", {UnknownSizeYet, nColumns}, {UnknownSizeYet, 0}, {UnknownSizeYet, nColumns});
+  }
 }

From 1caf074ba1f706677f9e1e098b78530b63c2c49e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 1 Sep 2022 16:02:32 -0400
Subject: [PATCH 219/488] avoid excess string copy in auto loops

---
 src/ADIOS/dump_custom_adios.cpp | 2 +-
 src/MPIIO/dump_atom_mpiio.cpp   | 2 +-
 src/MPIIO/dump_custom_mpiio.cpp | 2 +-
 src/PLUGIN/plugin.cpp           | 2 +-
 src/dump.cpp                    | 2 +-
 src/dump_local.cpp              | 2 +-
 src/fix_ave_time.cpp            | 4 ++--
 src/thermo.cpp                  | 6 +++---
 8 files changed, 11 insertions(+), 11 deletions(-)

diff --git a/src/ADIOS/dump_custom_adios.cpp b/src/ADIOS/dump_custom_adios.cpp
index fad2755926..a82666c176 100644
--- a/src/ADIOS/dump_custom_adios.cpp
+++ b/src/ADIOS/dump_custom_adios.cpp
@@ -231,7 +231,7 @@ void DumpCustomADIOS::init_style()
   delete[] columns;
   std::string combined;
   int icol = 0;
-  for (auto item : utils::split_words(columns_default)) {
+  for (const auto &item : utils::split_words(columns_default)) {
     if (combined.size()) combined += " ";
     if (keyword_user[icol].size())
       combined += keyword_user[icol];
diff --git a/src/MPIIO/dump_atom_mpiio.cpp b/src/MPIIO/dump_atom_mpiio.cpp
index 3035e3a106..debb01119f 100644
--- a/src/MPIIO/dump_atom_mpiio.cpp
+++ b/src/MPIIO/dump_atom_mpiio.cpp
@@ -238,7 +238,7 @@ void DumpAtomMPIIO::init_style()
 
   int icol = 0;
   columns.clear();
-  for (auto item : utils::split_words(default_columns)) {
+  for (const auto &item : utils::split_words(default_columns)) {
     if (columns.size()) columns += " ";
     if (keyword_user[icol].size())
       columns += keyword_user[icol];
diff --git a/src/MPIIO/dump_custom_mpiio.cpp b/src/MPIIO/dump_custom_mpiio.cpp
index 34306db122..c215ad0956 100644
--- a/src/MPIIO/dump_custom_mpiio.cpp
+++ b/src/MPIIO/dump_custom_mpiio.cpp
@@ -209,7 +209,7 @@ void DumpCustomMPIIO::init_style()
   delete[] columns;
   std::string combined;
   int icol = 0;
-  for (auto item : utils::split_words(columns_default)) {
+  for (const auto &item : utils::split_words(columns_default)) {
     if (combined.size()) combined += " ";
     if (keyword_user[icol].size())
       combined += keyword_user[icol];
diff --git a/src/PLUGIN/plugin.cpp b/src/PLUGIN/plugin.cpp
index 6b11ac269f..5451cd31e2 100644
--- a/src/PLUGIN/plugin.cpp
+++ b/src/PLUGIN/plugin.cpp
@@ -448,7 +448,7 @@ int plugin_get_num_plugins()
 int plugin_find(const char *style, const char *name)
 {
   int i = 0;
-  for (auto entry : pluginlist) {
+  for (const auto &entry : pluginlist) {
     if ((strcmp(style, entry.style) == 0) && (strcmp(name, entry.name) == 0)) return i;
     ++i;
   }
diff --git a/src/dump.cpp b/src/dump.cpp
index 846835db94..6e1dce03da 100644
--- a/src/dump.cpp
+++ b/src/dump.cpp
@@ -1133,7 +1133,7 @@ void Dump::modify_params(int narg, char **arg)
     } else if (strcmp(arg[iarg],"colname") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
       if (strcmp(arg[iarg+1],"default") == 0) {
-        for (auto item : keyword_user) item.clear();
+        for (auto &item : keyword_user) item.clear();
         iarg += 2;
       } else {
         if (iarg+3 > narg) error->all(FLERR,"Illegal dump_modify command");
diff --git a/src/dump_local.cpp b/src/dump_local.cpp
index 5fad243e74..05cd5869cd 100644
--- a/src/dump_local.cpp
+++ b/src/dump_local.cpp
@@ -161,7 +161,7 @@ void DumpLocal::init_style()
   delete[] columns;
   std::string combined;
   int icol = 0;
-  for (auto item : utils::split_words(columns_default)) {
+  for (const auto &item : utils::split_words(columns_default)) {
     if (combined.size()) combined += " ";
     if (keyword_user[icol].size()) combined += keyword_user[icol];
     else combined += item;
diff --git a/src/fix_ave_time.cpp b/src/fix_ave_time.cpp
index 010170e149..1a437783e7 100644
--- a/src/fix_ave_time.cpp
+++ b/src/fix_ave_time.cpp
@@ -678,7 +678,7 @@ void FixAveTime::invoke_scalar(bigint ntimestep)
       if (!yaml_header || overwrite) {
         yaml_header = true;
         fputs("keywords: ['Step', ", fp);
-        for (auto k : keyword) fmt::print(fp, "'{}', ", k);
+        for (const auto &k : keyword) fmt::print(fp, "'{}', ", k);
         fputs("]\ndata:\n", fp);
       }
       fmt::print(fp, "  - [{}, ", ntimestep);
@@ -900,7 +900,7 @@ void FixAveTime::invoke_vector(bigint ntimestep)
       if (!yaml_header || overwrite) {
         yaml_header = true;
         fputs("keywords: [", fp);
-        for (auto k : keyword) fmt::print(fp, "'{}', ", k);
+        for (const auto &k : keyword) fmt::print(fp, "'{}', ", k);
         fputs("]\ndata:\n", fp);
       }
       fmt::print(fp, "  {}:\n", ntimestep);
diff --git a/src/thermo.cpp b/src/thermo.cpp
index c3cd5adcf5..8f91b0e179 100644
--- a/src/thermo.cpp
+++ b/src/thermo.cpp
@@ -629,7 +629,7 @@ void Thermo::modify_params(int narg, char **arg)
     } else if (strcmp(arg[iarg], "colname") == 0) {
       if (iarg + 2 > narg) error->all(FLERR, "Illegal thermo_modify command");
       if (strcmp(arg[iarg + 1], "default") == 0) {
-        for (auto item : keyword_user) item.clear();
+        for (auto &item : keyword_user) item.clear();
         iarg += 2;
       } else {
         if (iarg + 3 > narg) error->all(FLERR, "Illegal thermo_modify command");
@@ -658,7 +658,7 @@ void Thermo::modify_params(int narg, char **arg)
         format_int_user.clear();
         format_bigint_user.clear();
         format_float_user.clear();
-        for (auto item : format_column_user) item.clear();
+        for (auto &item : format_column_user) item.clear();
         iarg += 2;
         continue;
       }
@@ -747,7 +747,7 @@ void Thermo::allocate()
 
   int i = 0;
   key2col.clear();
-  for (auto item : utils::split_words(line)) { key2col[item] = i++; }
+  for (const auto &item : utils::split_words(line)) { key2col[item] = i++; }
 }
 
 /* ----------------------------------------------------------------------

From 7f82a58f51b28e9799ada2f37b6824f6e065f092 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 10 Jan 2023 20:24:42 -0500
Subject: [PATCH 220/488] auto loop optimizations

---
 src/MISC/fix_srp.cpp          |  9 ++++-----
 src/PLUGIN/plugin.cpp         |  6 +++---
 src/POEMS/fix_poems.cpp       |  4 ++--
 src/REPLICA/hyper.cpp         | 12 ++++--------
 src/REPLICA/prd.cpp           |  4 ++--
 src/RIGID/fix_rigid.cpp       |  6 +++---
 src/RIGID/fix_rigid_small.cpp |  6 +++---
 src/RIGID/fix_shake.cpp       | 16 ++++++----------
 src/domain.cpp                |  4 ++--
 src/fix_deform.cpp            |  4 ++--
 src/utils.cpp                 |  6 +++---
 11 files changed, 34 insertions(+), 43 deletions(-)

diff --git a/src/MISC/fix_srp.cpp b/src/MISC/fix_srp.cpp
index 1fb15aafd3..5695a8d7db 100644
--- a/src/MISC/fix_srp.cpp
+++ b/src/MISC/fix_srp.cpp
@@ -118,11 +118,10 @@ void FixSRP::init()
   // 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++) {
-    if (modify->fix[i] == this) break;
-    if (modify->fix[i]->pre_exchange_migrate)
-      error->all(FLERR,"Fix SRP comes after a fix which "
-                 "migrates atoms in pre_exchange");
+  for (auto &ifix : modify->get_fix_list()) {
+    if (ifix == this) break;
+    if (ifix->pre_exchange_migrate)
+      error->all(FLERR,"Fix {} comes after a fix which migrates atoms in pre_exchange", style);
   }
 
   // setup neigh exclusions for diff atom types
diff --git a/src/PLUGIN/plugin.cpp b/src/PLUGIN/plugin.cpp
index 5451cd31e2..97c3b36cce 100644
--- a/src/PLUGIN/plugin.cpp
+++ b/src/PLUGIN/plugin.cpp
@@ -369,7 +369,7 @@ void plugin_unload(const char *style, const char *name, LAMMPS *lmp)
 
     // must delete all compute instances using this compute style
 
-    for (auto icompute : lmp->modify->get_compute_by_style(name))
+    for (auto &icompute : lmp->modify->get_compute_by_style(name))
       lmp->modify->delete_compute(icompute->id);
 
   } else if (pstyle == "fix") {
@@ -380,7 +380,7 @@ void plugin_unload(const char *style, const char *name, LAMMPS *lmp)
 
     // must delete all fix instances using this fix style
 
-    for (auto ifix : lmp->modify->get_fix_by_style(name)) lmp->modify->delete_fix(ifix->id);
+    for (auto &ifix : lmp->modify->get_fix_by_style(name)) lmp->modify->delete_fix(ifix->id);
 
   } else if (pstyle == "region") {
 
@@ -388,7 +388,7 @@ void plugin_unload(const char *style, const char *name, LAMMPS *lmp)
     auto found = region_map->find(name);
     if (found != region_map->end()) region_map->erase(name);
 
-    for (auto iregion : lmp->domain->get_region_by_style(name)) lmp->domain->delete_region(iregion);
+    for (auto &iregion : lmp->domain->get_region_by_style(name)) lmp->domain->delete_region(iregion);
 
   } else if (pstyle == "command") {
 
diff --git a/src/POEMS/fix_poems.cpp b/src/POEMS/fix_poems.cpp
index 20e0b7cc6b..8a4166db9c 100644
--- a/src/POEMS/fix_poems.cpp
+++ b/src/POEMS/fix_poems.cpp
@@ -353,7 +353,7 @@ void FixPOEMS::init()
 
   if (earlyflag) {
     bool pflag = false;
-    for (auto ifix : modify->get_fix_list()) {
+    for (auto &ifix : modify->get_fix_list()) {
       if (utils::strmatch(ifix->style, "^poems")) pflag = true;
       if (pflag && (ifix->setmask() & POST_FORCE) && !ifix->rigid_flag)
         if (comm->me == 0)
@@ -364,7 +364,7 @@ void FixPOEMS::init()
 
   // error if npt,nph fix comes before rigid fix
   bool pflag = false;
-  for (auto ifix : modify->get_fix_list()) {
+  for (auto &ifix : modify->get_fix_list()) {
     if (!pflag && utils::strmatch(ifix->style, "np[th]"))
       error->all(FLERR, "POEMS fix must come before NPT/NPH fix");
     if (utils::strmatch(ifix->style, "^poems")) pflag = true;
diff --git a/src/REPLICA/hyper.cpp b/src/REPLICA/hyper.cpp
index 9fa4910473..e57224e213 100644
--- a/src/REPLICA/hyper.cpp
+++ b/src/REPLICA/hyper.cpp
@@ -155,10 +155,10 @@ void Hyper::command(int narg, char **arg)
 
   // cannot use hyper with time-dependent fixes or regions
 
-  for (auto ifix : modify->get_fix_list())
+  for (auto &ifix : modify->get_fix_list())
     if (ifix->time_depend) error->all(FLERR,"Cannot use hyper with a time-dependent fix defined");
 
-  for (auto reg : domain->get_region_list())
+  for (auto &reg : domain->get_region_list())
     if (reg->dynamic_check())
       error->all(FLERR,"Cannot use hyper with a time-dependent region defined");
 
@@ -180,9 +180,7 @@ void Hyper::command(int narg, char **arg)
 
   fix_event->store_state_quench();
   quench(1);
-  if (dumpflag)
-    for (int idump = 0; idump < ndump; idump++)
-      output->dump[dumplist[idump]]->write();
+  if (dumpflag) for (auto &idump : dumplist) idump->write();
   fix_event->store_event();
   if (hyperenable) fix_hyper->build_bond_list(0);
   fix_event->restore_state_quench();
@@ -211,9 +209,7 @@ void Hyper::command(int narg, char **arg)
       nevent++;
       nevent_atoms += ecount;
 
-      if (dumpflag)
-        for (int idump = 0; idump < ndump; idump++)
-          output->dump[dumplist[idump]]->write();
+      if (dumpflag) for (auto &idump : dumplist) idump->write();
       fix_event->store_event();
       if (hyperenable) fix_hyper->build_bond_list(ecount);
 
diff --git a/src/REPLICA/prd.cpp b/src/REPLICA/prd.cpp
index 79d09080ec..a658dba853 100644
--- a/src/REPLICA/prd.cpp
+++ b/src/REPLICA/prd.cpp
@@ -229,10 +229,10 @@ void PRD::command(int narg, char **arg)
 
   // cannot use PRD with time-dependent fixes or regions
 
-  for (auto ifix : modify->get_fix_list())
+  for (auto &ifix : modify->get_fix_list())
     if (ifix->time_depend) error->all(FLERR,"Cannot use PRD with a time-dependent fix defined");
 
-  for (auto reg : domain->get_region_list())
+  for (auto &reg : domain->get_region_list())
     if (reg->dynamic_check())
       error->all(FLERR,"Cannot use PRD with a time-dependent region defined");
 
diff --git a/src/RIGID/fix_rigid.cpp b/src/RIGID/fix_rigid.cpp
index f21d46d576..eecd59cfa0 100644
--- a/src/RIGID/fix_rigid.cpp
+++ b/src/RIGID/fix_rigid.cpp
@@ -684,13 +684,13 @@ void FixRigid::init()
   // if earlyflag, warn if any post-force fixes come after a rigid fix
 
   int count = 0;
-  for (auto ifix : modify->get_fix_list())
+  for (auto &ifix : modify->get_fix_list())
     if (ifix->rigid_flag) count++;
   if (count > 1 && me == 0) error->warning(FLERR,"More than one fix rigid");
 
   if (earlyflag) {
     bool rflag = false;
-    for (auto ifix : modify->get_fix_list()) {
+    for (auto &ifix : modify->get_fix_list()) {
       if (ifix->rigid_flag) rflag = true;
       if ((comm->me == 0) && rflag && (ifix->setmask() & POST_FORCE) && !ifix->rigid_flag)
         error->warning(FLERR,"Fix {} with ID {} alters forces after fix rigid",
@@ -713,7 +713,7 @@ void FixRigid::init()
   //  error if a fix changing the box comes before rigid fix
 
   bool boxflag = false;
-  for (auto ifix : modify->get_fix_list()) {
+  for (auto &ifix : modify->get_fix_list()) {
     if (boxflag && utils::strmatch(ifix->style,"^rigid"))
         error->all(FLERR,"Rigid fixes must come before any box changing fix");
     if (ifix->box_change) boxflag = true;
diff --git a/src/RIGID/fix_rigid_small.cpp b/src/RIGID/fix_rigid_small.cpp
index ec3e58d5f5..2eb3c1a63c 100644
--- a/src/RIGID/fix_rigid_small.cpp
+++ b/src/RIGID/fix_rigid_small.cpp
@@ -529,13 +529,13 @@ void FixRigidSmall::init()
   // if earlyflag, warn if any post-force fixes come after a rigid fix
 
   int count = 0;
-  for (auto ifix : modify->get_fix_list())
+  for (auto &ifix : modify->get_fix_list())
     if (ifix->rigid_flag) count++;
   if (count > 1 && me == 0) error->warning(FLERR,"More than one fix rigid");
 
   if (earlyflag) {
     bool rflag = false;
-    for (auto ifix : modify->get_fix_list()) {
+    for (auto &ifix : modify->get_fix_list()) {
       if (ifix->rigid_flag) rflag = true;
       if ((comm->me == 0) && rflag && (ifix->setmask() & POST_FORCE) && !ifix->rigid_flag)
         error->warning(FLERR,"Fix {} with ID {} alters forces after fix rigid/small",
@@ -558,7 +558,7 @@ void FixRigidSmall::init()
   // error if a fix changing the box comes before rigid fix
 
   bool boxflag = false;
-  for (auto ifix : modify->get_fix_list()) {
+  for (auto &ifix : modify->get_fix_list()) {
     if (boxflag && utils::strmatch(ifix->style,"^rigid"))
         error->all(FLERR,"Rigid fixes must come before any box changing fix");
     if (ifix->box_change) boxflag = true;
diff --git a/src/RIGID/fix_shake.cpp b/src/RIGID/fix_shake.cpp
index d74f72fb69..35ffb19f2e 100644
--- a/src/RIGID/fix_shake.cpp
+++ b/src/RIGID/fix_shake.cpp
@@ -347,16 +347,12 @@ void FixShake::init()
   if (update->whichflag == 2)
     error->all(FLERR,"Fix shake cannot be used with minimization");
 
-  // error if npt,nph fix comes before shake fix
-
-  for (i = 0; i < modify->nfix; i++) {
-    if (strcmp(modify->fix[i]->style,"npt") == 0) break;
-    if (strcmp(modify->fix[i]->style,"nph") == 0) break;
-  }
-  if (i < modify->nfix) {
-    for (int j = i; j < modify->nfix; j++)
-      if (strcmp(modify->fix[j]->style,"shake") == 0)
-        error->all(FLERR,"Shake fix must come before NPT/NPH fix");
+  // error if a fix changing the box comes before shake fix
+  bool boxflag = false;
+  for (auto &ifix : modify->get_fix_list()) {
+   if (boxflag && utils::strmatch(ifix->style,pattern))
+     error->all(FLERR,"Fix {} must come before any box changing fix", style);
+    if (ifix->box_change) boxflag = true;
   }
 
   // if rRESPA, find associated fix that must exist
diff --git a/src/domain.cpp b/src/domain.cpp
index ebc468faed..773c05185c 100644
--- a/src/domain.cpp
+++ b/src/domain.cpp
@@ -125,7 +125,7 @@ Domain::~Domain()
 {
   if (copymode) return;
 
-  for (auto reg : regions) delete reg;
+  for (auto &reg : regions) delete reg;
   regions.clear();
   delete lattice;
   delete region_map;
@@ -190,7 +190,7 @@ void Domain::init()
 
   // region inits
 
-  for (auto reg : regions) reg->init();
+  for (auto &reg : regions) reg->init();
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/fix_deform.cpp b/src/fix_deform.cpp
index de24d9d652..bc6e61a69e 100644
--- a/src/fix_deform.cpp
+++ b/src/fix_deform.cpp
@@ -882,7 +882,7 @@ void FixDeform::end_of_step()
       if (mask[i] & groupbit)
         domain->x2lamda(x[i],x[i]);
 
-    for (auto ifix : rfix)
+    for (auto &ifix : rfix)
       ifix->deform(0);
   }
 
@@ -921,7 +921,7 @@ void FixDeform::end_of_step()
       if (mask[i] & groupbit)
         domain->lamda2x(x[i],x[i]);
 
-    for (auto ifix : rfix)
+    for (auto &ifix : rfix)
       ifix->deform(1);
   }
 
diff --git a/src/utils.cpp b/src/utils.cpp
index df8f9c5dda..9167e01f8d 100644
--- a/src/utils.cpp
+++ b/src/utils.cpp
@@ -1087,7 +1087,7 @@ bool utils::is_integer(const std::string &str)
 {
   if (str.empty()) return false;
 
-  for (auto c : str) {
+  for (const auto &c : str) {
     if (isdigit(c) || c == '-' || c == '+') continue;
     return false;
   }
@@ -1102,7 +1102,7 @@ bool utils::is_double(const std::string &str)
 {
   if (str.empty()) return false;
 
-  for (auto c : str) {
+  for (const auto &c : str) {
     if (isdigit(c)) continue;
     if (c == '-' || c == '+' || c == '.') continue;
     if (c == 'e' || c == 'E') continue;
@@ -1119,7 +1119,7 @@ bool utils::is_id(const std::string &str)
 {
   if (str.empty()) return false;
 
-  for (auto c : str) {
+  for (const auto &c : str) {
     if (isalnum(c) || (c == '_')) continue;
     return false;
   }

From 2364f7f08bebe60e633a5789f6720907ea62c929 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 10 Jan 2023 20:34:06 -0500
Subject: [PATCH 221/488] bugfix for incorrect stress tally in dihedral style
 table

---
 src/MOLECULE/dihedral_table.cpp                        | 2 +-
 src/OPENMP/dihedral_table_omp.cpp                      | 2 +-
 unittest/force-styles/tests/dihedral-table_linear.yaml | 8 ++++----
 unittest/force-styles/tests/dihedral-table_spline.yaml | 8 ++++----
 4 files changed, 10 insertions(+), 10 deletions(-)

diff --git a/src/MOLECULE/dihedral_table.cpp b/src/MOLECULE/dihedral_table.cpp
index 1a9bc923a7..a0b895ab1a 100644
--- a/src/MOLECULE/dihedral_table.cpp
+++ b/src/MOLECULE/dihedral_table.cpp
@@ -695,7 +695,7 @@ void DihedralTable::compute(int eflag, int vflag)
       ev_tally(i1,i2,i3,i4,
                nlocal,newton_bond,edihedral,
                f1,f3,f4,
-               vb12[0],vb12[1],vb12[2],
+               -vb12[0],-vb12[1],-vb12[2],
                vb23[0],vb23[1],vb23[2],
                vb34[0],vb34[1],vb34[2]);
   }
diff --git a/src/OPENMP/dihedral_table_omp.cpp b/src/OPENMP/dihedral_table_omp.cpp
index 6e5ba8ec73..11c84afb0e 100644
--- a/src/OPENMP/dihedral_table_omp.cpp
+++ b/src/OPENMP/dihedral_table_omp.cpp
@@ -380,7 +380,7 @@ void DihedralTableOMP::eval(int nfrom, int nto, ThrData * const thr)
 
     if (EVFLAG)
       ev_tally_thr(this,i1,i2,i3,i4,nlocal,NEWTON_BOND,edihedral,f1,f3,f4,
-                   vb12[0],vb12[1],vb12[2],vb23[0],vb23[1],vb23[2],vb34[0],
+                   -vb12[0],-vb12[1],-vb12[2],vb23[0],vb23[1],vb23[2],vb34[0],
                    vb34[1],vb34[2],thr);
   }
 }
diff --git a/unittest/force-styles/tests/dihedral-table_linear.yaml b/unittest/force-styles/tests/dihedral-table_linear.yaml
index e79aee7d47..459f7f1611 100644
--- a/unittest/force-styles/tests/dihedral-table_linear.yaml
+++ b/unittest/force-styles/tests/dihedral-table_linear.yaml
@@ -1,7 +1,7 @@
 ---
-lammps_version: 17 Feb 2022
+lammps_version: 23 Jun 2022
 tags: unstable
-date_generated: Fri Mar 18 22:18:02 2022
+date_generated: Tue Jan 10 20:32:45 2023
 epsilon: 7.5e-14
 skip_tests:
 prerequisites: ! |
@@ -21,7 +21,7 @@ extract: ! ""
 natoms: 29
 init_energy: 789.1842567835844
 init_stress: ! |-
-  -1.6165501104216639e+02 -7.4114380315441565e+01  2.3576939135760787e+02 -2.3488521541598647e+02  3.4341737187983938e+02 -1.5959461001900144e+02
+  -6.2033369862263093e+01  1.2713175529707168e+02 -6.5098385434808534e+01  2.6651487390923656e+01  1.3493565160088829e+02  1.6234368393105845e+02
 init_forces: ! |2
     1 -2.1498835469576278e+01  4.0242705861631180e+01 -9.0007821437717382e+01
     2 -8.2018888113291979e+00  4.2353656629457461e+00 -4.0073270940910781e+00
@@ -54,7 +54,7 @@ init_forces: ! |2
    29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
 run_energy: 786.1991037355119
 run_stress: ! |-
-  -1.5979555001643004e+02 -7.4781079673606996e+01  2.3457662969003690e+02 -2.3349637150864024e+02  3.4159374485946643e+02 -1.5956254217954015e+02
+  -6.1892189860947845e+01  1.2738071454706946e+02 -6.5488524686121650e+01  2.6191060168800341e+01  1.3472565850695165e+02  1.6142546007899742e+02
 run_forces: ! |2
     1 -2.2291107377203105e+01  4.0666970718627333e+01 -9.0497211256380396e+01
     2 -7.6875363073287559e+00  3.9737486142840055e+00 -3.7620801734312614e+00
diff --git a/unittest/force-styles/tests/dihedral-table_spline.yaml b/unittest/force-styles/tests/dihedral-table_spline.yaml
index a9537906b5..3b18239f60 100644
--- a/unittest/force-styles/tests/dihedral-table_spline.yaml
+++ b/unittest/force-styles/tests/dihedral-table_spline.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 17 Feb 2022
-date_generated: Fri Mar 18 22:18:02 2022
+lammps_version: 23 Jun 2022
+date_generated: Tue Jan 10 20:32:45 2023
 epsilon: 1e-13
 skip_tests:
 prerequisites: ! |
@@ -20,7 +20,7 @@ extract: ! ""
 natoms: 29
 init_energy: 789.17395865366
 init_stress: ! |-
-  -1.6167160198618581e+02 -7.4120077515581954e+01  2.3579167950176785e+02 -2.3490764576822448e+02  3.4342184840668585e+02 -1.5962456212434762e+02
+  -6.2042484205709712e+01  1.2714037705616660e+02 -6.5097892850456944e+01  2.6648135511007453e+01  1.3495574880996676e+02  1.6236422243268495e+02
 init_forces: ! |2
     1 -2.1511698354927645e+01  4.0249060385771472e+01 -9.0013321064696271e+01
     2 -8.1931699818042816e+00  4.2308633547530370e+00 -4.0030671970615401e+00
@@ -53,7 +53,7 @@ init_forces: ! |2
    29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
 run_energy: 786.1866360547726
 run_stress: ! |-
-  -1.5982910389343505e+02 -7.4774149450379937e+01  2.3460325334381506e+02 -2.3353349487854388e+02  3.4161194489304893e+02 -1.5958869300328692e+02
+  -6.1891690207185455e+01  1.2738938473138730e+02 -6.5497694524201904e+01  2.6197221468020043e+01  1.3475397008087896e+02  1.6145289585470724e+02
 run_forces: ! |2
     1 -2.2302877568136338e+01  4.0672550148970281e+01 -9.0501596555606994e+01
     2 -7.6795596366469354e+00  3.9696255711631245e+00 -3.7581781934774909e+00

From 04451f6072e90312b8dde4fbb7343ef7e0d37c2f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 10 Jan 2023 20:34:19 -0500
Subject: [PATCH 222/488] recover compilation

---
 src/REPLICA/hyper.cpp   | 8 ++++++--
 src/RIGID/fix_shake.cpp | 1 +
 2 files changed, 7 insertions(+), 2 deletions(-)

diff --git a/src/REPLICA/hyper.cpp b/src/REPLICA/hyper.cpp
index e57224e213..2876f2f7e5 100644
--- a/src/REPLICA/hyper.cpp
+++ b/src/REPLICA/hyper.cpp
@@ -180,7 +180,9 @@ void Hyper::command(int narg, char **arg)
 
   fix_event->store_state_quench();
   quench(1);
-  if (dumpflag) for (auto &idump : dumplist) idump->write();
+  if (dumpflag)
+    for (int idump = 0; idump < ndump; idump++)
+      output->dump[dumplist[idump]]->write();
   fix_event->store_event();
   if (hyperenable) fix_hyper->build_bond_list(0);
   fix_event->restore_state_quench();
@@ -209,7 +211,9 @@ void Hyper::command(int narg, char **arg)
       nevent++;
       nevent_atoms += ecount;
 
-      if (dumpflag) for (auto &idump : dumplist) idump->write();
+      if (dumpflag)
+        for (int idump = 0; idump < ndump; idump++)
+          output->dump[dumplist[idump]]->write();
       fix_event->store_event();
       if (hyperenable) fix_hyper->build_bond_list(ecount);
 
diff --git a/src/RIGID/fix_shake.cpp b/src/RIGID/fix_shake.cpp
index 35ffb19f2e..caa5aafab1 100644
--- a/src/RIGID/fix_shake.cpp
+++ b/src/RIGID/fix_shake.cpp
@@ -335,6 +335,7 @@ void FixShake::init()
   double rsq,angle;
 
   // error if more than one shake fix
+  auto pattern = fmt::format("^{}",style);
 
   int count = 0;
   for (i = 0; i < modify->nfix; i++)

From ee88078150365c16c93279f4b25643257430aa5b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 10 Jan 2023 20:39:02 -0500
Subject: [PATCH 223/488] bugfix for DPD with exclusions other than 0.0 or 1.0

---
 lib/gpu/lal_dpd.cpp                           |  16 +-
 lib/gpu/lal_dpd.cu                            |  24 +-
 lib/gpu/lal_dpd.h                             |   2 +-
 src/DPD-BASIC/pair_dpd.cpp                    |  13 +-
 src/DPD-BASIC/pair_dpd.h                      |   1 +
 src/DPD-BASIC/pair_dpd_ext.cpp                |  41 ++-
 src/DPD-BASIC/pair_dpd_ext.h                  |   2 +-
 src/DPD-BASIC/pair_dpd_ext_tstat.cpp          |  32 +--
 src/DPD-BASIC/pair_dpd_ext_tstat.h            |   2 -
 src/DPD-BASIC/pair_dpd_tstat.cpp              |   9 +-
 src/GPU/pair_dpd_gpu.cpp                      |  12 +-
 src/GPU/pair_dpd_tstat_gpu.cpp                |   9 +-
 src/INTEL/pair_dpd_intel.cpp                  |  14 +-
 src/KOKKOS/pair_dpd_ext_kokkos.cpp            |  41 ++-
 src/KOKKOS/pair_dpd_ext_kokkos.h              |   2 +-
 src/KOKKOS/pair_dpd_ext_tstat_kokkos.cpp      |  44 ++-
 src/KOKKOS/pair_dpd_ext_tstat_kokkos.h        |   2 +-
 src/KOKKOS/pair_dpd_kokkos.cpp                |  18 +-
 src/KOKKOS/pair_dpd_kokkos.h                  |   6 +-
 src/KOKKOS/pair_dpd_tstat_kokkos.cpp          |  19 +-
 src/KOKKOS/pair_dpd_tstat_kokkos.h            |   2 +-
 src/OPENMP/dihedral_table_omp.cpp             |   8 +-
 src/OPENMP/pair_dpd_ext_omp.cpp               | 267 +++++++++++++++++
 src/OPENMP/pair_dpd_ext_omp.h                 |  51 ++++
 src/OPENMP/pair_dpd_ext_tstat_omp.cpp         | 268 ++++++++++++++++++
 src/OPENMP/pair_dpd_ext_tstat_omp.h           |  51 ++++
 src/OPENMP/pair_dpd_omp.cpp                   |   8 +-
 src/OPENMP/pair_dpd_tstat_omp.cpp             |   9 +-
 unittest/force-styles/tests/mol-pair-dpd.yaml | 126 ++++----
 .../tests/mol-pair-dpd_tstat.yaml             | 124 ++++----
 30 files changed, 949 insertions(+), 274 deletions(-)
 create mode 100644 src/OPENMP/pair_dpd_ext_omp.cpp
 create mode 100644 src/OPENMP/pair_dpd_ext_omp.h
 create mode 100644 src/OPENMP/pair_dpd_ext_tstat_omp.cpp
 create mode 100644 src/OPENMP/pair_dpd_ext_tstat_omp.h

diff --git a/lib/gpu/lal_dpd.cpp b/lib/gpu/lal_dpd.cpp
index f890fb53a3..1f5209852b 100644
--- a/lib/gpu/lal_dpd.cpp
+++ b/lib/gpu/lal_dpd.cpp
@@ -99,16 +99,25 @@ int DPDT::init(const int ntypes,
   cutsq.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
   this->atom->type_pack1(ntypes,lj_types,cutsq,host_rsq,host_cutsq);
 
+  double special_sqrt[4];
+  special_sqrt[0] = sqrt(host_special_lj[0]);
+  special_sqrt[1] = sqrt(host_special_lj[1]);
+  special_sqrt[2] = sqrt(host_special_lj[2]);
+  special_sqrt[3] = sqrt(host_special_lj[3]);
+
   UCL_H_Vec<double> dview;
   sp_lj.alloc(4,*(this->ucl_device),UCL_READ_ONLY);
   dview.view(host_special_lj,4,*(this->ucl_device));
   ucl_copy(sp_lj,dview,false);
+  sp_sqrt.alloc(4,*(this->ucl_device),UCL_READ_ONLY);
+  dview.view(special_sqrt,4,*(this->ucl_device));
+  ucl_copy(sp_sqrt,dview,false);
 
   _tstat_only = 0;
   if (tstat_only) _tstat_only=1;
 
   _allocated=true;
-  this->_max_bytes=coeff.row_bytes()+cutsq.row_bytes()+sp_lj.row_bytes();
+  this->_max_bytes=coeff.row_bytes()+cutsq.row_bytes()+sp_lj.row_bytes()+sp_sqrt.row_bytes();
   return 0;
 }
 
@@ -121,6 +130,7 @@ void DPDT::clear() {
   coeff.clear();
   cutsq.clear();
   sp_lj.clear();
+  sp_sqrt.clear();
   this->clear_atomic();
 }
 
@@ -144,7 +154,7 @@ int DPDT::loop(const int eflag, const int vflag) {
   this->time_pair.start();
   if (shared_types) {
     this->k_pair_sel->set_size(GX,BX);
-    this->k_pair_sel->run(&this->atom->x, &coeff, &sp_lj,
+    this->k_pair_sel->run(&this->atom->x, &coeff, &sp_lj, &sp_sqrt,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag,
                           &vflag, &ainum, &nbor_pitch, &this->atom->v, &cutsq,
@@ -152,7 +162,7 @@ int DPDT::loop(const int eflag, const int vflag) {
                           &this->_tstat_only, &this->_threads_per_atom);
   } else {
     this->k_pair.set_size(GX,BX);
-    this->k_pair.run(&this->atom->x, &coeff, &_lj_types, &sp_lj,
+    this->k_pair.run(&this->atom->x, &coeff, &_lj_types, &sp_lj, &sp_sqrt,
                      &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                      &this->ans->force, &this->ans->engv, &eflag, &vflag,
                      &ainum, &nbor_pitch, &this->atom->v, &cutsq, &this->_dtinvsqrt,
diff --git a/lib/gpu/lal_dpd.cu b/lib/gpu/lal_dpd.cu
index 2794110a92..0c861f51de 100644
--- a/lib/gpu/lal_dpd.cu
+++ b/lib/gpu/lal_dpd.cu
@@ -165,6 +165,7 @@ __kernel void k_dpd(const __global numtyp4 *restrict x_,
                     const __global numtyp4 *restrict coeff,
                     const int lj_types,
                     const __global numtyp *restrict sp_lj,
+                    const __global numtyp *restrict sp_sqrt,
                     const __global int * dev_nbor,
                     const __global int * dev_packed,
                     __global acctyp4 *restrict ans,
@@ -200,11 +201,12 @@ __kernel void k_dpd(const __global numtyp4 *restrict x_,
     numtyp4 iv; fetch4(iv,i,vel_tex); //v_[i];
     int itag=iv.w;
 
-    numtyp factor_dpd;
+    numtyp factor_dpd, factor_sqrt;
     for ( ; nbor<nbor_end; nbor+=n_stride) {
 
       int j=dev_packed[nbor];
       factor_dpd = sp_lj[sbmask(j)];
+      factor_sqrt = sp_sqrt[sbmask(j)];
       j &= NEIGHMASK;
 
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
@@ -245,8 +247,9 @@ __kernel void k_dpd(const __global numtyp4 *restrict x_,
         numtyp force = (numtyp)0.0;
         if (!tstat_only) force = coeff[mtype].x*wd;
         force -= coeff[mtype].y*wd*wd*dot*rinv;
-        force += coeff[mtype].z*wd*randnum*dtinvsqrt;
-        force*=factor_dpd*rinv;
+        force *= factor_dpd;
+        force += factor_sqrt*coeff[mtype].z*wd*randnum*dtinvsqrt;
+        force*=rinv;
 
         f.x+=delx*force;
         f.y+=dely*force;
@@ -278,6 +281,7 @@ __kernel void k_dpd(const __global numtyp4 *restrict x_,
 __kernel void k_dpd_fast(const __global numtyp4 *restrict x_,
                          const __global numtyp4 *restrict coeff_in,
                          const __global numtyp *restrict sp_lj_in,
+                         const __global numtyp *restrict sp_sqrt_in,
                          const __global int * dev_nbor,
                          const __global int * dev_packed,
                          __global acctyp4 *restrict ans,
@@ -295,8 +299,10 @@ __kernel void k_dpd_fast(const __global numtyp4 *restrict x_,
   #ifndef ONETYPE
   __local numtyp4 coeff[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[4];
+  __local numtyp sp_sqrt[4];
   if (tid<4)
     sp_lj[tid]=sp_lj_in[tid];
+    sp_sqrt[tid]=sp_sqrt_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     coeff[tid]=coeff_in[tid];
   }
@@ -333,12 +339,15 @@ __kernel void k_dpd_fast(const __global numtyp4 *restrict x_,
     numtyp4 iv; fetch4(iv,i,vel_tex); //v_[i];
     int itag=iv.w;
 
-    numtyp factor_dpd;
+    #ifndef ONETYPE
+    numtyp factor_dpd, factor_sqrt;
+    #endif
     for ( ; nbor<nbor_end; nbor+=n_stride) {
 
       int j=dev_packed[nbor];
       #ifndef ONETYPE
       factor_dpd = sp_lj[sbmask(j)];
+      factor_sqrt = sp_sqrt[sbmask(j)];
       j &= NEIGHMASK;
       #endif
 
@@ -390,12 +399,13 @@ __kernel void k_dpd_fast(const __global numtyp4 *restrict x_,
         numtyp force = (numtyp)0.0;
         if (!tstat_only) force = coeffx*wd;
         force -= coeffy*wd*wd*dot*rinv;
-        force += coeffz*wd*randnum*dtinvsqrt;
         #ifndef ONETYPE
-        force*=factor_dpd*rinv;
+        force *= factor_dpd;
+        force += factor_sqrt*coeffz*wd*randnum*dtinvsqrt;
         #else
-        force*=rinv;
+        force += coeffz*wd*randnum*dtinvsqrt;
         #endif
+        force*=rinv;
 
         f.x+=delx*force;
         f.y+=dely*force;
diff --git a/lib/gpu/lal_dpd.h b/lib/gpu/lal_dpd.h
index be93d988a3..00890192a0 100644
--- a/lib/gpu/lal_dpd.h
+++ b/lib/gpu/lal_dpd.h
@@ -65,7 +65,7 @@ class DPD : public BaseDPD<numtyp, acctyp> {
   UCL_D_Vec<numtyp> cutsq;
 
   /// Special LJ values
-  UCL_D_Vec<numtyp> sp_lj;
+  UCL_D_Vec<numtyp> sp_lj, sp_sqrt;
 
   /// If atom type constants fit in shared memory, use fast kernels
   bool shared_types;
diff --git a/src/DPD-BASIC/pair_dpd.cpp b/src/DPD-BASIC/pair_dpd.cpp
index b16be8d212..24be140c75 100644
--- a/src/DPD-BASIC/pair_dpd.cpp
+++ b/src/DPD-BASIC/pair_dpd.cpp
@@ -68,7 +68,7 @@ void PairDPD::compute(int eflag, int vflag)
   int i,j,ii,jj,inum,jnum,itype,jtype;
   double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
   double vxtmp,vytmp,vztmp,delvx,delvy,delvz;
-  double rsq,r,rinv,dot,wd,randnum,factor_dpd;
+  double rsq,r,rinv,dot,wd,randnum,factor_dpd,factor_sqrt;
   int *ilist,*jlist,*numneigh,**firstneigh;
 
   evdwl = 0.0;
@@ -105,6 +105,7 @@ void PairDPD::compute(int eflag, int vflag)
     for (jj = 0; jj < jnum; jj++) {
       j = jlist[jj];
       factor_dpd = special_lj[sbmask(j)];
+      factor_sqrt = special_sqrt[sbmask(j)];
       j &= NEIGHMASK;
 
       delx = xtmp - x[j][0];
@@ -127,11 +128,13 @@ void PairDPD::compute(int eflag, int vflag)
         // conservative force = a0 * wd
         // drag force = -gamma * wd^2 * (delx dot delv) / r
         // random force = sigma * wd * rnd * dtinvsqrt;
+        // random force must be scaled by sqrt(factor_dpd)
 
         fpair = a0[itype][jtype]*wd;
         fpair -= gamma[itype][jtype]*wd*wd*dot*rinv;
-        fpair += sigma[itype][jtype]*wd*randnum*dtinvsqrt;
-        fpair *= factor_dpd*rinv;
+        fpair *= factor_dpd;
+        fpair += factor_sqrt*sigma[itype][jtype]*wd*randnum*dtinvsqrt;
+        fpair *= rinv;
 
         f[i][0] += delx*fpair;
         f[i][1] += dely*fpair;
@@ -263,6 +266,10 @@ void PairDPD::init_style()
     error->warning(FLERR, "Pair dpd needs newton pair on for momentum conservation");
 
   neighbor->add_request(this);
+
+  // precompute random force scaling factors
+
+  for (int i = 0; i < 4; ++i) special_sqrt[i] = sqrt(force->special_lj[i]);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/DPD-BASIC/pair_dpd.h b/src/DPD-BASIC/pair_dpd.h
index 4da94ae8d1..85a847ceab 100644
--- a/src/DPD-BASIC/pair_dpd.h
+++ b/src/DPD-BASIC/pair_dpd.h
@@ -43,6 +43,7 @@ class PairDPD : public Pair {
 
  protected:
   double cut_global, temperature;
+  double special_sqrt[4];
   int seed;
   double **cut;
   double **a0, **gamma;
diff --git a/src/DPD-BASIC/pair_dpd_ext.cpp b/src/DPD-BASIC/pair_dpd_ext.cpp
index 19cce06d5e..ae8dc3bda7 100644
--- a/src/DPD-BASIC/pair_dpd_ext.cpp
+++ b/src/DPD-BASIC/pair_dpd_ext.cpp
@@ -73,7 +73,8 @@ void PairDPDExt::compute(int eflag, int vflag)
   int i,j,ii,jj,inum,jnum,itype,jtype;
   double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpairx,fpairy,fpairz,fpair;
   double vxtmp,vytmp,vztmp,delvx,delvy,delvz;
-  double rsq,r,rinv,dot,wd,wdPar,wdPerp,randnum,randnumx,randnumy,randnumz,factor_dpd;
+  double rsq,r,rinv,dot,wd,wdPar,wdPerp,randnum,randnumx,randnumy,randnumz;
+  double prefactor_g,prefactor_s,factor_dpd,factor_sqrt;
   double P[3][3];
   int *ilist,*jlist,*numneigh,**firstneigh;
 
@@ -111,6 +112,7 @@ void PairDPDExt::compute(int eflag, int vflag)
     for (jj = 0; jj < jnum; jj++) {
       j = jlist[jj];
       factor_dpd = special_lj[sbmask(j)];
+      factor_sqrt = special_sqrt[sbmask(j)];
       j &= NEIGHMASK;
 
       delx = xtmp - x[j][0];
@@ -154,33 +156,26 @@ void PairDPDExt::compute(int eflag, int vflag)
 
         // drag force - parallel
         fpair -= gamma[itype][jtype]*wdPar*wdPar*dot*rinv;
+        fpair *= factor_dpd;
 
         // random force - parallel
-        fpair += sigma[itype][jtype]*wdPar*randnum*dtinvsqrt;
+        fpair += factor_sqrt*sigma[itype][jtype]*wdPar*randnum*dtinvsqrt;
 
         fpairx = fpair*rinv*delx;
         fpairy = fpair*rinv*dely;
         fpairz = fpair*rinv*delz;
 
         // drag force - perpendicular
-        fpairx -= gammaT[itype][jtype]*wdPerp*wdPerp*
-                  (P[0][0]*delvx + P[0][1]*delvy + P[0][2]*delvz);
-        fpairy -= gammaT[itype][jtype]*wdPerp*wdPerp*
-                  (P[1][0]*delvx + P[1][1]*delvy + P[1][2]*delvz);
-        fpairz -= gammaT[itype][jtype]*wdPerp*wdPerp*
-                  (P[2][0]*delvx + P[2][1]*delvy + P[2][2]*delvz);
+        prefactor_g = factor_dpd*gammaT[itype][jtype]*wdPerp*wdPerp;
+        fpairx -= prefactor_g * (P[0][0]*delvx + P[0][1]*delvy + P[0][2]*delvz);
+        fpairy -= prefactor_g * (P[1][0]*delvx + P[1][1]*delvy + P[1][2]*delvz);
+        fpairz -= prefactor_g * (P[2][0]*delvx + P[2][1]*delvy + P[2][2]*delvz);
 
         // random force - perpendicular
-        fpairx += sigmaT[itype][jtype]*wdPerp*
-                  (P[0][0]*randnumx + P[0][1]*randnumy + P[0][2]*randnumz)*dtinvsqrt;
-        fpairy += sigmaT[itype][jtype]*wdPerp*
-                  (P[1][0]*randnumx + P[1][1]*randnumy + P[1][2]*randnumz)*dtinvsqrt;
-        fpairz += sigmaT[itype][jtype]*wdPerp*
-                  (P[2][0]*randnumx + P[2][1]*randnumy + P[2][2]*randnumz)*dtinvsqrt;
-
-        fpairx *= factor_dpd;
-        fpairy *= factor_dpd;
-        fpairz *= factor_dpd;
+        prefactor_s = factor_sqrt * sigmaT[itype][jtype]*wdPerp * dtinvsqrt;
+        fpairx += prefactor_s * (P[0][0]*randnumx + P[0][1]*randnumy + P[0][2]*randnumz);
+        fpairy += prefactor_s * (P[1][0]*randnumx + P[1][1]*randnumy + P[1][2]*randnumz);
+        fpairz += prefactor_s * (P[2][0]*randnumx + P[2][1]*randnumy + P[2][2]*randnumz);
 
         f[i][0] += fpairx;
         f[i][1] += fpairy;
@@ -198,10 +193,8 @@ void PairDPDExt::compute(int eflag, int vflag)
           evdwl = 0.5*a0[itype][jtype]*cut[itype][jtype] * wd*wd;
           evdwl *= factor_dpd;
         }
-        if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,
-                      evdwl,0.0,
-                      fpairx, fpairy, fpairz,
-                      delx,dely,delz);
+        if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,evdwl,0.0,fpairx,fpairy,fpairz,
+                                 delx,dely,delz);
       }
     }
   }
@@ -332,6 +325,10 @@ void PairDPDExt::init_style()
     error->warning(FLERR, "Pair dpd needs newton pair on for momentum conservation");
 
   neighbor->add_request(this);
+
+  // precompute random force scaling factors
+
+  for (int i = 0; i < 4; ++i) special_sqrt[i] = sqrt(force->special_lj[i]);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/DPD-BASIC/pair_dpd_ext.h b/src/DPD-BASIC/pair_dpd_ext.h
index 40377ac310..91d95d8bd2 100644
--- a/src/DPD-BASIC/pair_dpd_ext.h
+++ b/src/DPD-BASIC/pair_dpd_ext.h
@@ -43,13 +43,13 @@ class PairDPDExt : public Pair {
 
  protected:
   double cut_global, temperature;
+  double special_sqrt[4];
   int seed;
   double **cut;
   double **a0, **gamma, **gammaT;
   double **sigma, **sigmaT;
   double **ws, **wsT;
   class RanMars *random;
-
   virtual void allocate();
 };
 
diff --git a/src/DPD-BASIC/pair_dpd_ext_tstat.cpp b/src/DPD-BASIC/pair_dpd_ext_tstat.cpp
index df012065d6..a38ce8d2fd 100644
--- a/src/DPD-BASIC/pair_dpd_ext_tstat.cpp
+++ b/src/DPD-BASIC/pair_dpd_ext_tstat.cpp
@@ -47,7 +47,8 @@ void PairDPDExtTstat::compute(int eflag, int vflag)
   int i,j,ii,jj,inum,jnum,itype,jtype;
   double xtmp,ytmp,ztmp,delx,dely,delz,fpairx,fpairy,fpairz,fpair;
   double vxtmp,vytmp,vztmp,delvx,delvy,delvz;
-  double rsq,r,rinv,dot,wd,wdPar,wdPerp,randnum,randnumx,randnumy,randnumz,factor_dpd;
+  double rsq,r,rinv,dot,wd,wdPar,wdPerp,randnum,randnumx,randnumy,randnumz;
+  double prefactor_g,prefactor_s,factor_dpd,factor_sqrt;
   double P[3][3];
   int *ilist,*jlist,*numneigh,**firstneigh;
 
@@ -99,6 +100,7 @@ void PairDPDExtTstat::compute(int eflag, int vflag)
     for (jj = 0; jj < jnum; jj++) {
       j = jlist[jj];
       factor_dpd = special_lj[sbmask(j)];
+      factor_sqrt = special_sqrt[sbmask(j)];
       j &= NEIGHMASK;
 
       delx = xtmp - x[j][0];
@@ -138,34 +140,26 @@ void PairDPDExtTstat::compute(int eflag, int vflag)
         randnumz = random->gaussian();
 
         // drag force - parallel
-        fpair = -gamma[itype][jtype]*wdPar*wdPar*dot*rinv;
+        fpair = -factor_dpd * gamma[itype][jtype]*wdPar*wdPar*dot*rinv;
 
         // random force - parallel
-        fpair += sigma[itype][jtype]*wdPar*randnum*dtinvsqrt;
+        fpair += factor_sqrt*sigma[itype][jtype]*wdPar*randnum*dtinvsqrt;
 
         fpairx = fpair*rinv*delx;
         fpairy = fpair*rinv*dely;
         fpairz = fpair*rinv*delz;
 
         // drag force - perpendicular
-        fpairx -= gammaT[itype][jtype]*wdPerp*wdPerp*
-                  (P[0][0]*delvx + P[0][1]*delvy + P[0][2]*delvz);
-        fpairy -= gammaT[itype][jtype]*wdPerp*wdPerp*
-                  (P[1][0]*delvx + P[1][1]*delvy + P[1][2]*delvz);
-        fpairz -= gammaT[itype][jtype]*wdPerp*wdPerp*
-                  (P[2][0]*delvx + P[2][1]*delvy + P[2][2]*delvz);
+        prefactor_g = factor_dpd*gammaT[itype][jtype]*wdPerp*wdPerp;
+        fpairx -= prefactor_g * (P[0][0]*delvx + P[0][1]*delvy + P[0][2]*delvz);
+        fpairy -= prefactor_g * (P[1][0]*delvx + P[1][1]*delvy + P[1][2]*delvz);
+        fpairz -= prefactor_g * (P[2][0]*delvx + P[2][1]*delvy + P[2][2]*delvz);
 
         // random force - perpendicular
-        fpairx += sigmaT[itype][jtype]*wdPerp*
-                  (P[0][0]*randnumx + P[0][1]*randnumy + P[0][2]*randnumz)*dtinvsqrt;
-        fpairy += sigmaT[itype][jtype]*wdPerp*
-                  (P[1][0]*randnumx + P[1][1]*randnumy + P[1][2]*randnumz)*dtinvsqrt;
-        fpairz += sigmaT[itype][jtype]*wdPerp*
-                  (P[2][0]*randnumx + P[2][1]*randnumy + P[2][2]*randnumz)*dtinvsqrt;
-
-        fpairx *= factor_dpd;
-        fpairy *= factor_dpd;
-        fpairz *= factor_dpd;
+        prefactor_s = factor_sqrt * sigmaT[itype][jtype]*wdPerp * dtinvsqrt;
+        fpairx += prefactor_s * (P[0][0]*randnumx + P[0][1]*randnumy + P[0][2]*randnumz);
+        fpairy += prefactor_s * (P[1][0]*randnumx + P[1][1]*randnumy + P[1][2]*randnumz);
+        fpairz += prefactor_s * (P[2][0]*randnumx + P[2][1]*randnumy + P[2][2]*randnumz);
 
         f[i][0] += fpairx;
         f[i][1] += fpairy;
diff --git a/src/DPD-BASIC/pair_dpd_ext_tstat.h b/src/DPD-BASIC/pair_dpd_ext_tstat.h
index 94ef466f0d..440b0bad2e 100644
--- a/src/DPD-BASIC/pair_dpd_ext_tstat.h
+++ b/src/DPD-BASIC/pair_dpd_ext_tstat.h
@@ -40,8 +40,6 @@ class PairDPDExtTstat : public PairDPDExt {
  protected:
   double t_start, t_stop;
 };
-
 }    // namespace LAMMPS_NS
-
 #endif
 #endif
diff --git a/src/DPD-BASIC/pair_dpd_tstat.cpp b/src/DPD-BASIC/pair_dpd_tstat.cpp
index 502241db73..87cfbe2253 100644
--- a/src/DPD-BASIC/pair_dpd_tstat.cpp
+++ b/src/DPD-BASIC/pair_dpd_tstat.cpp
@@ -43,7 +43,7 @@ void PairDPDTstat::compute(int eflag, int vflag)
   int i,j,ii,jj,inum,jnum,itype,jtype;
   double xtmp,ytmp,ztmp,delx,dely,delz,fpair;
   double vxtmp,vytmp,vztmp,delvx,delvy,delvz;
-  double rsq,r,rinv,dot,wd,randnum,factor_dpd;
+  double rsq,r,rinv,dot,wd,randnum,factor_dpd,factor_sqrt;
   int *ilist,*jlist,*numneigh,**firstneigh;
 
   ev_init(eflag,vflag);
@@ -91,6 +91,7 @@ void PairDPDTstat::compute(int eflag, int vflag)
     for (jj = 0; jj < jnum; jj++) {
       j = jlist[jj];
       factor_dpd = special_lj[sbmask(j)];
+      factor_sqrt = special_sqrt[sbmask(j)];
       j &= NEIGHMASK;
 
       delx = xtmp - x[j][0];
@@ -113,9 +114,9 @@ void PairDPDTstat::compute(int eflag, int vflag)
         // drag force = -gamma * wd^2 * (delx dot delv) / r
         // random force = sigma * wd * rnd * dtinvsqrt;
 
-        fpair = -gamma[itype][jtype]*wd*wd*dot*rinv;
-        fpair += sigma[itype][jtype]*wd*randnum*dtinvsqrt;
-        fpair *= factor_dpd*rinv;
+        fpair = -factor_dpd*gamma[itype][jtype]*wd*wd*dot*rinv;
+        fpair += factor_sqrt*sigma[itype][jtype]*wd*randnum*dtinvsqrt;
+        fpair *= rinv;
 
         f[i][0] += delx*fpair;
         f[i][1] += dely*fpair;
diff --git a/src/GPU/pair_dpd_gpu.cpp b/src/GPU/pair_dpd_gpu.cpp
index ffc05cc0d0..adf7de3c3f 100644
--- a/src/GPU/pair_dpd_gpu.cpp
+++ b/src/GPU/pair_dpd_gpu.cpp
@@ -313,7 +313,7 @@ void PairDPDGPU::cpu_compute(int start, int inum, int eflag, int /* vflag */, in
   int i, j, ii, jj, jnum, itype, jtype;
   double xtmp, ytmp, ztmp, delx, dely, delz, evdwl, fpair;
   double vxtmp, vytmp, vztmp, delvx, delvy, delvz;
-  double rsq, r, rinv, dot, wd, randnum, factor_dpd;
+  double rsq, r, rinv, dot, wd, randnum, factor_dpd, factor_sqrt;
   int *jlist;
   tagint itag, jtag;
 
@@ -344,6 +344,7 @@ void PairDPDGPU::cpu_compute(int start, int inum, int eflag, int /* vflag */, in
     for (jj = 0; jj < jnum; jj++) {
       j = jlist[jj];
       factor_dpd = special_lj[sbmask(j)];
+      factor_sqrt = special_sqrt[sbmask(j)];
       j &= NEIGHMASK;
 
       delx = xtmp - x[j][0];
@@ -376,10 +377,11 @@ void PairDPDGPU::cpu_compute(int start, int inum, int eflag, int /* vflag */, in
         // drag force = -gamma * wd^2 * (delx dot delv) / r
         // random force = sigma * wd * rnd * dtinvsqrt;
 
-        fpair = a0[itype][jtype] * wd;
-        fpair -= gamma[itype][jtype] * wd * wd * dot * rinv;
-        fpair += sigma[itype][jtype] * wd * randnum * dtinvsqrt;
-        fpair *= factor_dpd * rinv;
+        fpair = a0[itype][jtype]*wd;
+        fpair -= gamma[itype][jtype]*wd*wd*dot*rinv;
+        fpair *= factor_dpd;
+        fpair += factor_sqrt*sigma[itype][jtype]*wd*randnum*dtinvsqrt;
+        fpair *= rinv;
 
         f[i][0] += delx * fpair;
         f[i][1] += dely * fpair;
diff --git a/src/GPU/pair_dpd_tstat_gpu.cpp b/src/GPU/pair_dpd_tstat_gpu.cpp
index c949c9a9aa..4987e90853 100644
--- a/src/GPU/pair_dpd_tstat_gpu.cpp
+++ b/src/GPU/pair_dpd_tstat_gpu.cpp
@@ -329,7 +329,7 @@ void PairDPDTstatGPU::cpu_compute(int start, int inum, int /* eflag */, int /* v
   int i, j, ii, jj, jnum, itype, jtype;
   double xtmp, ytmp, ztmp, delx, dely, delz, fpair;
   double vxtmp, vytmp, vztmp, delvx, delvy, delvz;
-  double rsq, r, rinv, dot, wd, randnum, factor_dpd;
+  double rsq, r, rinv, dot, wd, randnum, factor_dpd, factor_sqrt;
   int *jlist;
   tagint itag, jtag;
 
@@ -360,6 +360,7 @@ void PairDPDTstatGPU::cpu_compute(int start, int inum, int /* eflag */, int /* v
     for (jj = 0; jj < jnum; jj++) {
       j = jlist[jj];
       factor_dpd = special_lj[sbmask(j)];
+      factor_sqrt = special_sqrt[sbmask(j)];
       j &= NEIGHMASK;
 
       delx = xtmp - x[j][0];
@@ -392,9 +393,9 @@ void PairDPDTstatGPU::cpu_compute(int start, int inum, int /* eflag */, int /* v
         // drag force = -gamma * wd^2 * (delx dot delv) / r
         // random force = sigma * wd * rnd * dtinvsqrt;
 
-        fpair = -gamma[itype][jtype] * wd * wd * dot * rinv;
-        fpair += sigma[itype][jtype] * wd * randnum * dtinvsqrt;
-        fpair *= factor_dpd * rinv;
+        fpair = -factor_dpd * gamma[itype][jtype] * wd * wd * dot * rinv;
+        fpair += factor_sqrt * sigma[itype][jtype] * wd * randnum * dtinvsqrt;
+        fpair *= rinv;
 
         f[i][0] += delx * fpair;
         f[i][1] += dely * fpair;
diff --git a/src/INTEL/pair_dpd_intel.cpp b/src/INTEL/pair_dpd_intel.cpp
index 06801b0ce0..bbc53d1b99 100644
--- a/src/INTEL/pair_dpd_intel.cpp
+++ b/src/INTEL/pair_dpd_intel.cpp
@@ -325,8 +325,11 @@ void PairDPDIntel::eval(const int offload, const int vflag,
           const flt_t rinv = (flt_t)1.0/sqrt(rsq);
 
           if (rinv > icut) {
-            flt_t factor_dpd;
-            if (!ONETYPE) factor_dpd = special_lj[sbindex];
+            flt_t factor_dpd, factor_sqrt;
+            if (!ONETYPE) {
+              factor_dpd = special_lj[sbindex];
+              factor_sqrt = special_lj[sbindex];
+            }
 
             flt_t delvx = vxtmp - v[j].x;
             flt_t delvy = vytmp - v[j].y;
@@ -342,8 +345,11 @@ void PairDPDIntel::eval(const int offload, const int vflag,
               gamma = parami[jtype].gamma;
               sigma = parami[jtype].sigma;
             }
-            flt_t fpair = a0 - iwd * gamma * dot + sigma * randnum * dtinvsqrt;
-            if (!ONETYPE) fpair *= factor_dpd;
+            flt_t fpair = a0 - iwd * gamma * dot;
+            if (!ONETYPE) {
+              fpair *= factor_dpd;
+              fpair += factor_sqrt * sigma * randnum * dtinvsqrt;
+            } else fpair += sigma * randnum * dtinvsqrt;
             fpair *= iwd;
 
             const flt_t fpx = fpair * delx;
diff --git a/src/KOKKOS/pair_dpd_ext_kokkos.cpp b/src/KOKKOS/pair_dpd_ext_kokkos.cpp
index 81a1b0b0a3..22f4e24453 100644
--- a/src/KOKKOS/pair_dpd_ext_kokkos.cpp
+++ b/src/KOKKOS/pair_dpd_ext_kokkos.cpp
@@ -41,10 +41,10 @@ using namespace LAMMPS_NS;
 
 
 template<class DeviceType>
-PairDPDExtKokkos<DeviceType>::PairDPDExtKokkos(class LAMMPS *lmp) :
-  PairDPDExt(lmp) ,
+PairDPDExtKokkos<DeviceType>::PairDPDExtKokkos(class LAMMPS *_lmp) :
+  PairDPDExt(_lmp) ,
 #ifdef DPD_USE_RAN_MARS
-  rand_pool(0 /* unused */, lmp)
+  rand_pool(0 /* unused */, _lmp)
 #else
   rand_pool()
 #endif
@@ -134,6 +134,10 @@ void PairDPDExtKokkos<DeviceType>::compute(int eflagin, int vflagin)
   special_lj[1] = force->special_lj[1];
   special_lj[2] = force->special_lj[2];
   special_lj[3] = force->special_lj[3];
+  special_rf[0] = sqrt(force->special_lj[0]);
+  special_rf[1] = sqrt(force->special_lj[1]);
+  special_rf[2] = sqrt(force->special_lj[2]);
+  special_rf[3] = sqrt(force->special_lj[3]);
 
   nlocal = atom->nlocal;
   dtinvsqrt = 1.0/sqrt(update->dt);
@@ -232,7 +236,8 @@ void PairDPDExtKokkos<DeviceType>::operator() (TagDPDExtKokkos<NEIGHFLAG,EVFLAG>
   int i,j,jj,jnum,itype,jtype;
   double xtmp,ytmp,ztmp,delx,dely,delz,fpairx,fpairy,fpairz,fpair;
   double vxtmp,vytmp,vztmp,delvx,delvy,delvz;
-  double rsq,r,rinv,dot,wd,wdPar,wdPerp,randnum,randnumx,randnumy,randnumz,factor_dpd;
+  double rsq,r,rinv,dot,wd,wdPar,wdPerp,randnum,randnumx,randnumy,randnumz;
+  double prefactor_g,prefactor_s,factor_dpd,factor_sqrt;
   double fx = 0,fy = 0,fz = 0;
   double evdwl = 0;
   i = d_ilist[ii];
@@ -249,6 +254,7 @@ void PairDPDExtKokkos<DeviceType>::operator() (TagDPDExtKokkos<NEIGHFLAG,EVFLAG>
     double P[3][3];
     j = d_neighbors(i,jj);
     factor_dpd = special_lj[sbmask(j)];
+    factor_sqrt = special_rf[sbmask(j)];
     j &= NEIGHMASK;
 
     delx = xtmp - x(j,0);
@@ -291,33 +297,26 @@ void PairDPDExtKokkos<DeviceType>::operator() (TagDPDExtKokkos<NEIGHFLAG,EVFLAG>
 
       // drag force - parallel
       fpair -= params(itype,jtype).gamma*wdPar*wdPar*dot*rinv;
+      fpair *= factor_dpd;
 
       // random force - parallel
-      fpair += params(itype,jtype).sigma*wdPar*randnum*dtinvsqrt;
+      fpair += factor_sqrt*params(itype,jtype).sigma*wdPar*randnum*dtinvsqrt;
 
       fpairx = fpair*rinv*delx;
       fpairy = fpair*rinv*dely;
       fpairz = fpair*rinv*delz;
 
       // drag force - perpendicular
-      fpairx -= params(itype,jtype).gammaT*wdPerp*wdPerp*
-                (P[0][0]*delvx + P[0][1]*delvy + P[0][2]*delvz);
-      fpairy -= params(itype,jtype).gammaT*wdPerp*wdPerp*
-                (P[1][0]*delvx + P[1][1]*delvy + P[1][2]*delvz);
-      fpairz -= params(itype,jtype).gammaT*wdPerp*wdPerp*
-                (P[2][0]*delvx + P[2][1]*delvy + P[2][2]*delvz);
+      prefactor_g = factor_dpd*params(itype,jtype).gammaT*wdPerp*wdPerp;
+      fpairx -= prefactor_g * (P[0][0]*delvx + P[0][1]*delvy + P[0][2]*delvz);
+      fpairy -= prefactor_g * (P[1][0]*delvx + P[1][1]*delvy + P[1][2]*delvz);
+      fpairz -= prefactor_g * (P[2][0]*delvx + P[2][1]*delvy + P[2][2]*delvz);
 
       // random force - perpendicular
-      fpairx += params(itype,jtype).sigmaT*wdPerp*
-                (P[0][0]*randnumx + P[0][1]*randnumy + P[0][2]*randnumz)*dtinvsqrt;
-      fpairy += params(itype,jtype).sigmaT*wdPerp*
-                (P[1][0]*randnumx + P[1][1]*randnumy + P[1][2]*randnumz)*dtinvsqrt;
-      fpairz += params(itype,jtype).sigmaT*wdPerp*
-                (P[2][0]*randnumx + P[2][1]*randnumy + P[2][2]*randnumz)*dtinvsqrt;
-
-      fpairx *= factor_dpd;
-      fpairy *= factor_dpd;
-      fpairz *= factor_dpd;
+      prefactor_s = factor_sqrt*params(itype,jtype).sigmaT*wdPerp;
+      fpairx += prefactor_s * (P[0][0]*randnumx + P[0][1]*randnumy + P[0][2]*randnumz)*dtinvsqrt;
+      fpairy += prefactor_s * (P[1][0]*randnumx + P[1][1]*randnumy + P[1][2]*randnumz)*dtinvsqrt;
+      fpairz += prefactor_s * (P[2][0]*randnumx + P[2][1]*randnumy + P[2][2]*randnumz)*dtinvsqrt;
 
       fx += fpairx;
       fy += fpairy;
diff --git a/src/KOKKOS/pair_dpd_ext_kokkos.h b/src/KOKKOS/pair_dpd_ext_kokkos.h
index b952513de1..26962bc4e1 100644
--- a/src/KOKKOS/pair_dpd_ext_kokkos.h
+++ b/src/KOKKOS/pair_dpd_ext_kokkos.h
@@ -80,7 +80,7 @@ class PairDPDExtKokkos : public PairDPDExt {
       const F_FLOAT &fx, const F_FLOAT &fy, const F_FLOAT &fz,
       const F_FLOAT &delx, const F_FLOAT &dely, const F_FLOAT &delz) const;
  private:
-  double special_lj[4];
+  double special_lj[4], special_rf[4];
   int eflag,vflag;
   int neighflag,nlocal;
   double dtinvsqrt;
diff --git a/src/KOKKOS/pair_dpd_ext_tstat_kokkos.cpp b/src/KOKKOS/pair_dpd_ext_tstat_kokkos.cpp
index 76b7658ac9..881b591fa3 100644
--- a/src/KOKKOS/pair_dpd_ext_tstat_kokkos.cpp
+++ b/src/KOKKOS/pair_dpd_ext_tstat_kokkos.cpp
@@ -41,10 +41,10 @@ using namespace LAMMPS_NS;
 
 
 template<class DeviceType>
-PairDPDExtTstatKokkos<DeviceType>::PairDPDExtTstatKokkos(class LAMMPS *lmp) :
-  PairDPDExtTstat(lmp) ,
+PairDPDExtTstatKokkos<DeviceType>::PairDPDExtTstatKokkos(class LAMMPS *_lmp) :
+  PairDPDExtTstat(_lmp) ,
 #ifdef DPD_USE_RAN_MARS
-  rand_pool(0 /* unused */, lmp)
+  rand_pool(0 /* unused */, _lmp)
 #else
   rand_pool()
 #endif
@@ -149,6 +149,10 @@ void PairDPDExtTstatKokkos<DeviceType>::compute(int eflagin, int vflagin)
   special_lj[1] = force->special_lj[1];
   special_lj[2] = force->special_lj[2];
   special_lj[3] = force->special_lj[3];
+  special_rf[0] = sqrt(force->special_lj[0]);
+  special_rf[1] = sqrt(force->special_lj[1]);
+  special_rf[2] = sqrt(force->special_lj[2]);
+  special_rf[3] = sqrt(force->special_lj[3]);
 
   nlocal = atom->nlocal;
   dtinvsqrt = 1.0/sqrt(update->dt);
@@ -233,11 +237,11 @@ void PairDPDExtTstatKokkos<DeviceType>::operator() (TagDPDExtTstatKokkos<NEIGHFL
   auto v_f = ScatterViewHelper<NeedDup_v<NEIGHFLAG,DeviceType>,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f);
   auto a_f = v_f.template access<AtomicDup_v<NEIGHFLAG,DeviceType>>();
 
-
   int i,j,jj,jnum,itype,jtype;
   double xtmp,ytmp,ztmp,delx,dely,delz,fpairx,fpairy,fpairz,fpair;
   double vxtmp,vytmp,vztmp,delvx,delvy,delvz;
-  double rsq,r,rinv,dot,wd,wdPar,wdPerp,randnum,randnumx,randnumy,randnumz,factor_dpd;
+  double rsq,r,rinv,dot,wd,wdPar,wdPerp,randnum,randnumx,randnumy,randnumz;
+  double prefactor_g,prefactor_s,factor_dpd,factor_sqrt;
   double fx = 0,fy = 0,fz = 0;
 
   i = d_ilist[ii];
@@ -254,6 +258,7 @@ void PairDPDExtTstatKokkos<DeviceType>::operator() (TagDPDExtTstatKokkos<NEIGHFL
     double P[3][3];
     j = d_neighbors(i,jj);
     factor_dpd = special_lj[sbmask(j)];
+    factor_sqrt = special_rf[sbmask(j)];
     j &= NEIGHMASK;
 
     delx = xtmp - x(j,0);
@@ -292,34 +297,27 @@ void PairDPDExtTstatKokkos<DeviceType>::operator() (TagDPDExtTstatKokkos<NEIGHFL
       randnumz = rand_gen.normal();
 
       // drag force - parallel
-      fpair = -params(itype,jtype).gamma*wdPar*wdPar*dot*rinv;
+      fpair = params(itype,jtype).gamma*wdPar*wdPar*dot*rinv;
+      fpair *= factor_dpd;
 
       // random force - parallel
-      fpair += params(itype,jtype).sigma*wdPar*randnum*dtinvsqrt;
+      fpair += factor_sqrt*params(itype,jtype).sigma*wdPar*randnum*dtinvsqrt;
 
       fpairx = fpair*rinv*delx;
       fpairy = fpair*rinv*dely;
       fpairz = fpair*rinv*delz;
 
       // drag force - perpendicular
-      fpairx -= params(itype,jtype).gammaT*wdPerp*wdPerp*
-                (P[0][0]*delvx + P[0][1]*delvy + P[0][2]*delvz);
-      fpairy -= params(itype,jtype).gammaT*wdPerp*wdPerp*
-                (P[1][0]*delvx + P[1][1]*delvy + P[1][2]*delvz);
-      fpairz -= params(itype,jtype).gammaT*wdPerp*wdPerp*
-                (P[2][0]*delvx + P[2][1]*delvy + P[2][2]*delvz);
+      prefactor_g = factor_dpd*params(itype,jtype).gammaT*wdPerp*wdPerp;
+      fpairx -= prefactor_g * (P[0][0]*delvx + P[0][1]*delvy + P[0][2]*delvz);
+      fpairy -= prefactor_g * (P[1][0]*delvx + P[1][1]*delvy + P[1][2]*delvz);
+      fpairz -= prefactor_g * (P[2][0]*delvx + P[2][1]*delvy + P[2][2]*delvz);
 
       // random force - perpendicular
-      fpairx += params(itype,jtype).sigmaT*wdPerp*
-                (P[0][0]*randnumx + P[0][1]*randnumy + P[0][2]*randnumz)*dtinvsqrt;
-      fpairy += params(itype,jtype).sigmaT*wdPerp*
-                (P[1][0]*randnumx + P[1][1]*randnumy + P[1][2]*randnumz)*dtinvsqrt;
-      fpairz += params(itype,jtype).sigmaT*wdPerp*
-                (P[2][0]*randnumx + P[2][1]*randnumy + P[2][2]*randnumz)*dtinvsqrt;
-
-      fpairx *= factor_dpd;
-      fpairy *= factor_dpd;
-      fpairz *= factor_dpd;
+      prefactor_s = factor_sqrt*params(itype,jtype).sigmaT*wdPerp;
+      fpairx += prefactor_s * (P[0][0]*randnumx + P[0][1]*randnumy + P[0][2]*randnumz)*dtinvsqrt;
+      fpairy += prefactor_s * (P[1][0]*randnumx + P[1][1]*randnumy + P[1][2]*randnumz)*dtinvsqrt;
+      fpairz += prefactor_s * (P[2][0]*randnumx + P[2][1]*randnumy + P[2][2]*randnumz)*dtinvsqrt;
 
       fx += fpairx;
       fy += fpairy;
diff --git a/src/KOKKOS/pair_dpd_ext_tstat_kokkos.h b/src/KOKKOS/pair_dpd_ext_tstat_kokkos.h
index 4fce2f7305..4105c7870e 100644
--- a/src/KOKKOS/pair_dpd_ext_tstat_kokkos.h
+++ b/src/KOKKOS/pair_dpd_ext_tstat_kokkos.h
@@ -79,7 +79,7 @@ class PairDPDExtTstatKokkos : public PairDPDExtTstat {
       const F_FLOAT &fx,const F_FLOAT &fy, const F_FLOAT &fz,
       const F_FLOAT &delx,const F_FLOAT &dely, const F_FLOAT &delz) const;
  private:
-  double special_lj[4];
+  double special_lj[4], special_rf[4];
   int eflag,vflag;
   int neighflag,nlocal;
   double dtinvsqrt;
diff --git a/src/KOKKOS/pair_dpd_kokkos.cpp b/src/KOKKOS/pair_dpd_kokkos.cpp
index 2b2c4594ac..bfafd93e69 100644
--- a/src/KOKKOS/pair_dpd_kokkos.cpp
+++ b/src/KOKKOS/pair_dpd_kokkos.cpp
@@ -41,10 +41,10 @@ using namespace LAMMPS_NS;
 
 
 template<class DeviceType>
-PairDPDKokkos<DeviceType>::PairDPDKokkos(class LAMMPS *lmp) :
-  PairDPD(lmp) ,
+PairDPDKokkos<DeviceType>::PairDPDKokkos(class LAMMPS *_lmp) :
+  PairDPD(_lmp) ,
 #ifdef DPD_USE_RAN_MARS
-  rand_pool(0 /* unused */, lmp)
+  rand_pool(0 /* unused */, _lmp)
 #else
   rand_pool()
 #endif
@@ -134,6 +134,10 @@ void PairDPDKokkos<DeviceType>::compute(int eflagin, int vflagin)
   special_lj[1] = force->special_lj[1];
   special_lj[2] = force->special_lj[2];
   special_lj[3] = force->special_lj[3];
+  special_rf[0] = sqrt(force->special_lj[0]);
+  special_rf[1] = sqrt(force->special_lj[1]);
+  special_rf[2] = sqrt(force->special_lj[2]);
+  special_rf[3] = sqrt(force->special_lj[3]);
 
   nlocal = atom->nlocal;
   dtinvsqrt = 1.0/sqrt(update->dt);
@@ -232,7 +236,7 @@ void PairDPDKokkos<DeviceType>::operator() (TagDPDKokkos<NEIGHFLAG,EVFLAG>, cons
   int i,j,jj,jnum,itype,jtype;
   double xtmp,ytmp,ztmp,delx,dely,delz,fpair;
   double vxtmp,vytmp,vztmp,delvx,delvy,delvz;
-  double rsq,r,rinv,dot,wd,randnum,factor_dpd;
+  double rsq,r,rinv,dot,wd,randnum,factor_dpd,factor_sqrt;
   double fx = 0,fy = 0,fz = 0;
   double evdwl = 0;
   i = d_ilist[ii];
@@ -248,6 +252,7 @@ void PairDPDKokkos<DeviceType>::operator() (TagDPDKokkos<NEIGHFLAG,EVFLAG>, cons
   for (jj = 0; jj < jnum; jj++) {
     j = d_neighbors(i,jj);
     factor_dpd = special_lj[sbmask(j)];
+    factor_sqrt = special_rf[sbmask(j)];
     j &= NEIGHMASK;
 
     delx = xtmp - x(j,0);
@@ -273,10 +278,11 @@ void PairDPDKokkos<DeviceType>::operator() (TagDPDKokkos<NEIGHFLAG,EVFLAG>, cons
 
       // drag force - parallel
       fpair -= params(itype,jtype).gamma*wd*wd*dot*rinv;
+      fpair *= factor_dpd;
 
       // random force - parallel
-      fpair += params(itype,jtype).sigma*wd*randnum*dtinvsqrt;
-      fpair *= factor_dpd*rinv;
+      fpair += factor_sqrt*params(itype,jtype).sigma*wd*randnum*dtinvsqrt;
+      fpair *= rinv;
 
       fx += fpair*delx;
       fy += fpair*dely;
diff --git a/src/KOKKOS/pair_dpd_kokkos.h b/src/KOKKOS/pair_dpd_kokkos.h
index f8d97556ce..f9a5d19e2b 100644
--- a/src/KOKKOS/pair_dpd_kokkos.h
+++ b/src/KOKKOS/pair_dpd_kokkos.h
@@ -76,10 +76,10 @@ class PairDPDKokkos : public PairDPD {
   template<int NEIGHFLAG>
   KOKKOS_INLINE_FUNCTION
   void ev_tally(EV_FLOAT &ev, const int &i, const int &j,
-      const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx,
-                  const F_FLOAT &dely, const F_FLOAT &delz) const;
+                const F_FLOAT &epair, const F_FLOAT &fpair,
+                const F_FLOAT &delx, const F_FLOAT &dely, const F_FLOAT &delz) const;
  private:
-  double special_lj[4];
+  double special_lj[4], special_rf[4];
   int eflag,vflag;
   int neighflag,nlocal;
   double dtinvsqrt;
diff --git a/src/KOKKOS/pair_dpd_tstat_kokkos.cpp b/src/KOKKOS/pair_dpd_tstat_kokkos.cpp
index d9a37c825a..7fb0ae75b5 100644
--- a/src/KOKKOS/pair_dpd_tstat_kokkos.cpp
+++ b/src/KOKKOS/pair_dpd_tstat_kokkos.cpp
@@ -41,10 +41,10 @@ using namespace LAMMPS_NS;
 
 
 template<class DeviceType>
-PairDPDTstatKokkos<DeviceType>::PairDPDTstatKokkos(class LAMMPS *lmp) :
-  PairDPDTstat(lmp) ,
+PairDPDTstatKokkos<DeviceType>::PairDPDTstatKokkos(class LAMMPS *_lmp) :
+  PairDPDTstat(_lmp) ,
 #ifdef DPD_USE_RAN_MARS
-  rand_pool(0 /* unused */, lmp)
+  rand_pool(0 /* unused */, _lmp)
 #else
   rand_pool()
 #endif
@@ -128,7 +128,6 @@ void PairDPDTstatKokkos<DeviceType>::compute(int eflagin, int vflagin)
     memory->create(eatom,maxeatom,"pair:eatom");
     memset(&eatom[0], 0, maxeatom * sizeof(double));
   }
-
   if (vflag_atom) {
     memoryKK->destroy_kokkos(k_vatom,vatom);
     memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom");
@@ -149,6 +148,10 @@ void PairDPDTstatKokkos<DeviceType>::compute(int eflagin, int vflagin)
   special_lj[1] = force->special_lj[1];
   special_lj[2] = force->special_lj[2];
   special_lj[3] = force->special_lj[3];
+  special_rf[0] = sqrt(force->special_lj[0]);
+  special_rf[1] = sqrt(force->special_lj[1]);
+  special_rf[2] = sqrt(force->special_lj[2]);
+  special_rf[3] = sqrt(force->special_lj[3]);
 
   nlocal = atom->nlocal;
   dtinvsqrt = 1.0/sqrt(update->dt);
@@ -236,7 +239,7 @@ void PairDPDTstatKokkos<DeviceType>::operator() (TagDPDTstatKokkos<NEIGHFLAG,VFL
   int i,j,jj,jnum,itype,jtype;
   double xtmp,ytmp,ztmp,delx,dely,delz,fpair;
   double vxtmp,vytmp,vztmp,delvx,delvy,delvz;
-  double rsq,r,rinv,dot,wd,randnum,factor_dpd;
+  double rsq,r,rinv,dot,wd,randnum,factor_dpd,factor_sqrt;
   double fx = 0,fy = 0,fz = 0;
 
   i = d_ilist[ii];
@@ -252,6 +255,7 @@ void PairDPDTstatKokkos<DeviceType>::operator() (TagDPDTstatKokkos<NEIGHFLAG,VFL
   for (jj = 0; jj < jnum; jj++) {
     j = d_neighbors(i,jj);
     factor_dpd = special_lj[sbmask(j)];
+    factor_sqrt = special_rf[sbmask(j)];
     j &= NEIGHMASK;
 
     delx = xtmp - x(j,0);
@@ -274,10 +278,11 @@ void PairDPDTstatKokkos<DeviceType>::operator() (TagDPDTstatKokkos<NEIGHFLAG,VFL
 
       // drag force - parallel
       fpair = -params(itype,jtype).gamma*wd*wd*dot*rinv;
+      fpair *= factor_dpd;
 
       // random force - parallel
-      fpair += params(itype,jtype).sigma*wd*randnum*dtinvsqrt;
-      fpair *= factor_dpd*rinv;
+      fpair += factor_sqrt*params(itype,jtype).sigma*wd*randnum*dtinvsqrt;
+      fpair *= rinv;
 
       fx += fpair*delx;
       fy += fpair*dely;
diff --git a/src/KOKKOS/pair_dpd_tstat_kokkos.h b/src/KOKKOS/pair_dpd_tstat_kokkos.h
index 1654340850..61c52b1a8f 100644
--- a/src/KOKKOS/pair_dpd_tstat_kokkos.h
+++ b/src/KOKKOS/pair_dpd_tstat_kokkos.h
@@ -79,7 +79,7 @@ class PairDPDTstatKokkos : public PairDPDTstat {
       const F_FLOAT &fpair, const F_FLOAT &delx,
                   const F_FLOAT &dely, const F_FLOAT &delz) const;
  private:
-  double special_lj[4];
+  double special_lj[4], special_rf[4];
   int eflag,vflag;
   int neighflag,nlocal;
   double dtinvsqrt;
diff --git a/src/OPENMP/dihedral_table_omp.cpp b/src/OPENMP/dihedral_table_omp.cpp
index 11c84afb0e..c3efd61ffc 100644
--- a/src/OPENMP/dihedral_table_omp.cpp
+++ b/src/OPENMP/dihedral_table_omp.cpp
@@ -16,20 +16,20 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include "omp_compat.h"
 #include "dihedral_table_omp.h"
-#include <cmath>
+
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
 #include "neighbor.h"
 #include "force.h"
-
 #include "math_const.h"
 #include "math_extra.h"
-
 #include "suffix.h"
 
+#include <cmath>
+
+#include "omp_compat.h"
 using namespace LAMMPS_NS;
 using namespace MathConst;
 using namespace MathExtra;
diff --git a/src/OPENMP/pair_dpd_ext_omp.cpp b/src/OPENMP/pair_dpd_ext_omp.cpp
new file mode 100644
index 0000000000..f900512e26
--- /dev/null
+++ b/src/OPENMP/pair_dpd_ext_omp.cpp
@@ -0,0 +1,267 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   This software is distributed under the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Axel Kohlmeyer (Temple U)
+------------------------------------------------------------------------- */
+
+#include "pair_dpd_ext_omp.h"
+
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "neigh_list.h"
+#include "update.h"
+#include "random_mars.h"
+#include "suffix.h"
+
+#include <cmath>
+
+#include "omp_compat.h"
+using namespace LAMMPS_NS;
+
+#define EPSILON 1.0e-10
+
+/* ---------------------------------------------------------------------- */
+
+PairDPDExtOMP::PairDPDExtOMP(LAMMPS *lmp) :
+  PairDPDExt(lmp), ThrOMP(lmp, THR_PAIR)
+{
+  suffix_flag |= Suffix::OMP;
+  respa_enable = 0;
+  random_thr = nullptr;
+  nthreads = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairDPDExtOMP::~PairDPDExtOMP()
+{
+  if (random_thr) {
+    for (int i=1; i < nthreads; ++i)
+      delete random_thr[i];
+
+    delete[] random_thr;
+    random_thr = nullptr;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairDPDExtOMP::compute(int eflag, int vflag)
+{
+  ev_init(eflag,vflag);
+
+  const int nall = atom->nlocal + atom->nghost;
+  const int inum = list->inum;
+
+  // number of threads has changed. reallocate pool of pRNGs
+  if (nthreads != comm->nthreads) {
+    if (random_thr) {
+      for (int i=1; i < nthreads; ++i)
+        delete random_thr[i];
+
+      delete[] random_thr;
+    }
+
+    nthreads = comm->nthreads;
+    random_thr = new RanMars*[nthreads];
+    for (int i=1; i < nthreads; ++i)
+      random_thr[i] = nullptr;
+
+    // to ensure full compatibility with the serial DPD style
+    // we use the serial random number generator instance for thread 0
+    random_thr[0] = random;
+  }
+
+#if defined(_OPENMP)
+#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
+#endif
+  {
+    int ifrom, ito, tid;
+
+    loop_setup_thr(ifrom, ito, tid, inum, nthreads);
+    ThrData *thr = fix->get_thr(tid);
+    thr->timer(Timer::START);
+    ev_setup_thr(eflag, vflag, nall, eatom, vatom, nullptr, thr);
+
+    // generate a random number generator instance for
+    // all threads != 0. make sure we use unique seeds.
+    if ((tid > 0) && (random_thr[tid] == nullptr))
+      random_thr[tid] = new RanMars(Pair::lmp, seed + comm->me
+                                    + comm->nprocs*tid);
+
+    if (evflag) {
+      if (eflag) {
+        if (force->newton_pair) eval<1,1,1>(ifrom, ito, thr);
+        else eval<1,1,0>(ifrom, ito, thr);
+      } else {
+        if (force->newton_pair) eval<1,0,1>(ifrom, ito, thr);
+        else eval<1,0,0>(ifrom, ito, thr);
+      }
+    } else {
+      if (force->newton_pair) eval<0,0,1>(ifrom, ito, thr);
+      else eval<0,0,0>(ifrom, ito, thr);
+    }
+
+    thr->timer(Timer::PAIR);
+    reduce_thr(this, eflag, vflag, thr);
+  } // end of omp parallel region
+}
+
+template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
+void PairDPDExtOMP::eval(int iifrom, int iito, ThrData * const thr)
+{
+  int i,j,ii,jj,jnum,itype,jtype;
+  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpairx,fpairy,fpairz,fpair;
+  double vxtmp,vytmp,vztmp,delvx,delvy,delvz;
+  double rsq,r,rinv,dot,wd,wdPar,wdPerp,randnum,randnumx,randnumy,randnumz,factor_dpd,factor_sqrt;
+  double P[3][3];
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  evdwl = 0.0;
+
+  const auto * _noalias const x = (dbl3_t *) atom->x[0];
+  const auto * _noalias const v = (dbl3_t *) atom->v[0];
+  auto * _noalias const f = (dbl3_t *) thr->get_f()[0];
+  const int * _noalias const type = atom->type;
+  const int nlocal = atom->nlocal;
+  const double *special_lj = force->special_lj;
+  const double dtinvsqrt = 1.0/sqrt(update->dt);
+  double fxtmp,fytmp,fztmp;
+  RanMars &rng = *random_thr[thr->get_tid()];
+
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // loop over neighbors of my atoms
+
+  for (ii = iifrom; ii < iito; ++ii) {
+
+    i = ilist[ii];
+    xtmp = x[i].x;
+    ytmp = x[i].y;
+    ztmp = x[i].z;
+    vxtmp = v[i].x;
+    vytmp = v[i].y;
+    vztmp = v[i].z;
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+    fxtmp=fytmp=fztmp=0.0;
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_dpd = special_lj[sbmask(j)];
+      factor_sqrt = special_sqrt[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j].x;
+      dely = ytmp - x[j].y;
+      delz = ztmp - x[j].z;
+      rsq = delx*delx + dely*dely + delz*delz;
+      jtype = type[j];
+
+      if (rsq < cutsq[itype][jtype]) {
+        r = sqrt(rsq);
+        if (r < EPSILON) continue;     // r can be 0.0 in DPD systems
+        rinv = 1.0/r;
+        delvx = vxtmp - v[j].x;
+        delvy = vytmp - v[j].y;
+        delvz = vztmp - v[j].z;
+        dot = delx*delvx + dely*delvy + delz*delvz;
+
+        P[0][0] = 1.0 - delx*delx*rinv*rinv;
+        P[0][1] =     - delx*dely*rinv*rinv;
+        P[0][2] =     - delx*delz*rinv*rinv;
+
+        P[1][0] = P[0][1];
+        P[1][1] = 1.0 - dely*dely*rinv*rinv;
+        P[1][2] =     - dely*delz*rinv*rinv;
+
+        P[2][0] = P[0][2];
+        P[2][1] = P[1][2];
+        P[2][2] = 1.0 - delz*delz*rinv*rinv;
+
+        wd = 1.0 - r/cut[itype][jtype];
+        wdPar = pow(wd,ws[itype][jtype]);
+        wdPerp = pow(wd,wsT[itype][jtype]);
+
+        randnum = rng.gaussian();
+        randnumx = rng.gaussian();
+        randnumy = rng.gaussian();
+        randnumz = rng.gaussian();
+
+        // conservative force
+        fpair = a0[itype][jtype]*wd;
+
+        // drag force - parallel
+        fpair -= gamma[itype][jtype]*wdPar*wdPar*dot*rinv;
+        fpair *= factor_dpd;
+
+        // random force - parallel
+        fpair += factor_sqrt*sigma[itype][jtype]*wdPar*randnum*dtinvsqrt;
+
+        fpairx = fpair*rinv*delx;
+        fpairy = fpair*rinv*dely;
+        fpairz = fpair*rinv*delz;
+
+        // drag force - perpendicular
+        const double prefactor_g = factor_dpd * gammaT[itype][jtype]*wdPerp*wdPerp;
+        fpairx -= prefactor_g * (P[0][0]*delvx + P[0][1]*delvy + P[0][2]*delvz);
+        fpairy -= prefactor_g * (P[1][0]*delvx + P[1][1]*delvy + P[1][2]*delvz);
+        fpairz -= prefactor_g * (P[2][0]*delvx + P[2][1]*delvy + P[2][2]*delvz);
+
+        // random force - perpendicular
+        const double prefactor_s = factor_sqrt * sigmaT[itype][jtype]*wdPerp * dtinvsqrt;
+        fpairx += prefactor_s * (P[0][0]*randnumx + P[0][1]*randnumy + P[0][2]*randnumz);
+        fpairy += prefactor_s * (P[1][0]*randnumx + P[1][1]*randnumy + P[1][2]*randnumz);
+        fpairz += prefactor_s * (P[2][0]*randnumx + P[2][1]*randnumy + P[2][2]*randnumz);
+
+        fxtmp += fpairx;
+        fytmp += fpairy;
+        fztmp += fpairz;
+        if (NEWTON_PAIR || j < nlocal) {
+          f[j].x -= fpairx;
+          f[j].y -= fpairy;
+          f[j].z -= fpairz;
+        }
+
+        if (EFLAG) {
+          // unshifted eng of conservative term:
+          // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]);
+          // eng shifted to 0.0 at cutoff
+          evdwl = 0.5*a0[itype][jtype]*cut[itype][jtype] * wd*wd;
+          evdwl *= factor_dpd;
+        }
+
+        if (EVFLAG) ev_tally_xyz_thr(this, i,j,nlocal,NEWTON_PAIR,evdwl,0.0,
+                                     fpairx,fpairy,fpairz,delx,dely,delz,thr);
+      }
+    }
+    f[i].x += fxtmp;
+    f[i].y += fytmp;
+    f[i].z += fztmp;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairDPDExtOMP::memory_usage()
+{
+  double bytes = memory_usage_thr();
+  bytes += PairDPDExt::memory_usage();
+  bytes += (double)comm->nthreads * sizeof(RanMars*);
+  bytes += (double)comm->nthreads * sizeof(RanMars);
+
+  return bytes;
+}
diff --git a/src/OPENMP/pair_dpd_ext_omp.h b/src/OPENMP/pair_dpd_ext_omp.h
new file mode 100644
index 0000000000..4ea82bbef5
--- /dev/null
+++ b/src/OPENMP/pair_dpd_ext_omp.h
@@ -0,0 +1,51 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Axel Kohlmeyer (Temple U)
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+// clang-format off
+PairStyle(dpd/ext/omp,PairDPDExtOMP);
+// clang-format on
+#else
+
+#ifndef LMP_PAIR_DPD_EXT_OMP_H
+#define LMP_PAIR_DPD_EXT_OMP_H
+
+#include "pair_dpd_ext.h"
+#include "thr_omp.h"
+
+namespace LAMMPS_NS {
+
+class PairDPDExtOMP : public PairDPDExt, public ThrOMP {
+
+ public:
+  PairDPDExtOMP(class LAMMPS *);
+  ~PairDPDExtOMP() override;
+
+  void compute(int, int) override;
+  double memory_usage() override;
+
+ protected:
+  class RanMars **random_thr;
+  int nthreads;
+
+ private:
+  template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
+  void eval(int ifrom, int ito, ThrData *const thr);
+};
+}    // namespace LAMMPS_NS
+#endif
+#endif
diff --git a/src/OPENMP/pair_dpd_ext_tstat_omp.cpp b/src/OPENMP/pair_dpd_ext_tstat_omp.cpp
new file mode 100644
index 0000000000..b55a9d39c6
--- /dev/null
+++ b/src/OPENMP/pair_dpd_ext_tstat_omp.cpp
@@ -0,0 +1,268 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   This software is distributed under the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Axel Kohlmeyer (Temple U)
+------------------------------------------------------------------------- */
+
+#include "pair_dpd_ext_tstat_omp.h"
+
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "neigh_list.h"
+#include "update.h"
+#include "random_mars.h"
+#include "suffix.h"
+
+#include <cmath>
+
+#include "omp_compat.h"
+using namespace LAMMPS_NS;
+
+#define EPSILON 1.0e-10
+
+/* ---------------------------------------------------------------------- */
+
+PairDPDExtTstatOMP::PairDPDExtTstatOMP(LAMMPS *lmp) :
+  PairDPDExtTstat(lmp), ThrOMP(lmp, THR_PAIR)
+{
+  suffix_flag |= Suffix::OMP;
+  respa_enable = 0;
+  random_thr = nullptr;
+  nthreads = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairDPDExtTstatOMP::~PairDPDExtTstatOMP()
+{
+  if (random_thr) {
+    for (int i=1; i < nthreads; ++i)
+      delete random_thr[i];
+
+    delete[] random_thr;
+    random_thr = nullptr;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairDPDExtTstatOMP::compute(int eflag, int vflag)
+{
+  ev_init(eflag,vflag);
+
+  const int nall = atom->nlocal + atom->nghost;
+  const int inum = list->inum;
+
+  // number of threads has changed. reallocate pool of pRNGs
+  if (nthreads != comm->nthreads) {
+    if (random_thr) {
+      for (int i=1; i < nthreads; ++i)
+        delete random_thr[i];
+
+      delete[] random_thr;
+    }
+
+    nthreads = comm->nthreads;
+    random_thr = new RanMars*[nthreads];
+    for (int i=1; i < nthreads; ++i)
+      random_thr[i] = nullptr;
+
+    // to ensure full compatibility with the serial DPD style
+    // we use the serial random number generator instance for thread 0
+    random_thr[0] = random;
+  }
+
+  // adjust sigma if target T is changing
+
+  if (t_start != t_stop) {
+    double delta = update->ntimestep - update->beginstep;
+    if (delta != 0.0) delta /= update->endstep - update->beginstep;
+    temperature = t_start + delta * (t_stop-t_start);
+    double boltz = force->boltz;
+    for (int i = 1; i <= atom->ntypes; i++) {
+      for (int j = i; j <= atom->ntypes; j++) {
+        sigma[i][j] = sigma[j][i] = sqrt(2.0*boltz*temperature*gamma[i][j]);
+        sigmaT[i][j] = sigmaT[j][i] = sqrt(2.0*boltz*temperature*gammaT[i][j]);
+      }
+    }
+  }
+
+#if defined(_OPENMP)
+#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
+#endif
+  {
+    int ifrom, ito, tid;
+
+    loop_setup_thr(ifrom, ito, tid, inum, nthreads);
+    ThrData *thr = fix->get_thr(tid);
+    thr->timer(Timer::START);
+    ev_setup_thr(eflag, vflag, nall, eatom, vatom, nullptr, thr);
+
+    // generate a random number generator instance for
+    // all threads != 0. make sure we use unique seeds.
+    if ((tid > 0) && (random_thr[tid] == nullptr))
+      random_thr[tid] = new RanMars(Pair::lmp, seed + comm->me
+                                    + comm->nprocs*tid);
+
+    if (evflag) {
+      if (eflag) {
+        if (force->newton_pair) eval<1,1,1>(ifrom, ito, thr);
+        else eval<1,1,0>(ifrom, ito, thr);
+      } else {
+        if (force->newton_pair) eval<1,0,1>(ifrom, ito, thr);
+        else eval<1,0,0>(ifrom, ito, thr);
+      }
+    } else {
+      if (force->newton_pair) eval<0,0,1>(ifrom, ito, thr);
+      else eval<0,0,0>(ifrom, ito, thr);
+    }
+
+    thr->timer(Timer::PAIR);
+    reduce_thr(this, eflag, vflag, thr);
+  } // end of omp parallel region
+}
+
+template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
+void PairDPDExtTstatOMP::eval(int iifrom, int iito, ThrData * const thr)
+{
+  int i,j,ii,jj,jnum,itype,jtype;
+  double xtmp,ytmp,ztmp,delx,dely,delz,fpairx,fpairy,fpairz,fpair;
+  double vxtmp,vytmp,vztmp,delvx,delvy,delvz;
+  double rsq,r,rinv,dot,wd,wdPar,wdPerp,randnum,randnumx,randnumy,randnumz,factor_dpd,factor_sqrt;
+  double P[3][3];
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  const auto * _noalias const x = (dbl3_t *) atom->x[0];
+  const auto * _noalias const v = (dbl3_t *) atom->v[0];
+  auto * _noalias const f = (dbl3_t *) thr->get_f()[0];
+  const int * _noalias const type = atom->type;
+  const int nlocal = atom->nlocal;
+  const double *special_lj = force->special_lj;
+  const double dtinvsqrt = 1.0/sqrt(update->dt);
+  double fxtmp,fytmp,fztmp;
+  RanMars &rng = *random_thr[thr->get_tid()];
+
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // loop over neighbors of my atoms
+
+  for (ii = iifrom; ii < iito; ++ii) {
+
+    i = ilist[ii];
+    xtmp = x[i].x;
+    ytmp = x[i].y;
+    ztmp = x[i].z;
+    vxtmp = v[i].x;
+    vytmp = v[i].y;
+    vztmp = v[i].z;
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+    fxtmp=fytmp=fztmp=0.0;
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_dpd = special_lj[sbmask(j)];
+      factor_sqrt = special_sqrt[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j].x;
+      dely = ytmp - x[j].y;
+      delz = ztmp - x[j].z;
+      rsq = delx*delx + dely*dely + delz*delz;
+      jtype = type[j];
+
+      if (rsq < cutsq[itype][jtype]) {
+        r = sqrt(rsq);
+        if (r < EPSILON) continue;     // r can be 0.0 in DPD systems
+        rinv = 1.0/r;
+        delvx = vxtmp - v[j].x;
+        delvy = vytmp - v[j].y;
+        delvz = vztmp - v[j].z;
+        dot = delx*delvx + dely*delvy + delz*delvz;
+
+        P[0][0] = 1.0 - delx*delx*rinv*rinv;
+        P[0][1] =     - delx*dely*rinv*rinv;
+        P[0][2] =     - delx*delz*rinv*rinv;
+
+        P[1][0] = P[0][1];
+        P[1][1] = 1.0 - dely*dely*rinv*rinv;
+        P[1][2] =     - dely*delz*rinv*rinv;
+
+        P[2][0] = P[0][2];
+        P[2][1] = P[1][2];
+        P[2][2] = 1.0 - delz*delz*rinv*rinv;
+
+        wd = 1.0 - r/cut[itype][jtype];
+        wdPar = pow(wd,ws[itype][jtype]);
+        wdPerp = pow(wd,wsT[itype][jtype]);
+
+        randnum = rng.gaussian();
+        randnumx = rng.gaussian();
+        randnumy = rng.gaussian();
+        randnumz = rng.gaussian();
+
+        // drag force - parallel
+        fpair = -factor_dpd*gamma[itype][jtype]*wdPar*wdPar*dot*rinv;
+
+        // random force - parallel
+        fpair += factor_sqrt*sigma[itype][jtype]*wdPar*randnum*dtinvsqrt;
+
+        fpairx = fpair*rinv*delx;
+        fpairy = fpair*rinv*dely;
+        fpairz = fpair*rinv*delz;
+
+        // drag force - perpendicular
+        const double prefactor_g = factor_dpd * gammaT[itype][jtype]*wdPerp*wdPerp;
+        fpairx -= prefactor_g * (P[0][0]*delvx + P[0][1]*delvy + P[0][2]*delvz);
+        fpairy -= prefactor_g * (P[1][0]*delvx + P[1][1]*delvy + P[1][2]*delvz);
+        fpairz -= prefactor_g * (P[2][0]*delvx + P[2][1]*delvy + P[2][2]*delvz);
+
+        // random force - perpendicular
+        const double prefactor_s = factor_sqrt * sigmaT[itype][jtype]*wdPerp * dtinvsqrt;
+        fpairx += prefactor_s * (P[0][0]*randnumx + P[0][1]*randnumy + P[0][2]*randnumz);
+        fpairy += prefactor_s * (P[1][0]*randnumx + P[1][1]*randnumy + P[1][2]*randnumz);
+        fpairz += prefactor_s * (P[2][0]*randnumx + P[2][1]*randnumy + P[2][2]*randnumz);
+
+        fxtmp += fpairx;
+        fytmp += fpairy;
+        fztmp += fpairz;
+        if (NEWTON_PAIR || j < nlocal) {
+          f[j].x -= fpairx;
+          f[j].y -= fpairy;
+          f[j].z -= fpairz;
+        }
+
+        if (EVFLAG) ev_tally_xyz_thr(this, i,j,nlocal,NEWTON_PAIR,0.0,0.0,
+                                     fpairx,fpairy,fpairz,delx,dely,delz,thr);
+      }
+    }
+    f[i].x += fxtmp;
+    f[i].y += fytmp;
+    f[i].z += fztmp;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairDPDExtTstatOMP::memory_usage()
+{
+  double bytes = memory_usage_thr();
+  bytes += PairDPDExtTstat::memory_usage();
+  bytes += (double)comm->nthreads * sizeof(RanMars*);
+  bytes += (double)comm->nthreads * sizeof(RanMars);
+
+  return bytes;
+}
diff --git a/src/OPENMP/pair_dpd_ext_tstat_omp.h b/src/OPENMP/pair_dpd_ext_tstat_omp.h
new file mode 100644
index 0000000000..ef6d0494be
--- /dev/null
+++ b/src/OPENMP/pair_dpd_ext_tstat_omp.h
@@ -0,0 +1,51 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Axel Kohlmeyer (Temple U)
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+// clang-format off
+PairStyle(dpd/ext/tstat/omp,PairDPDExtTstatOMP);
+// clang-format on
+#else
+
+#ifndef LMP_PAIR_DPD_EXT_TSTAT_OMP_H
+#define LMP_PAIR_DPD_EXT_TSTAT_OMP_H
+
+#include "pair_dpd_ext_tstat.h"
+#include "thr_omp.h"
+
+namespace LAMMPS_NS {
+
+class PairDPDExtTstatOMP : public PairDPDExtTstat, public ThrOMP {
+
+ public:
+  PairDPDExtTstatOMP(class LAMMPS *);
+  ~PairDPDExtTstatOMP() override;
+
+  void compute(int, int) override;
+  double memory_usage() override;
+
+ protected:
+  class RanMars **random_thr;
+  int nthreads;
+
+ private:
+  template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
+  void eval(int ifrom, int ito, ThrData *const thr);
+};
+}    // namespace LAMMPS_NS
+#endif
+#endif
diff --git a/src/OPENMP/pair_dpd_omp.cpp b/src/OPENMP/pair_dpd_omp.cpp
index 8d47a6d8b6..46d1ab21d2 100644
--- a/src/OPENMP/pair_dpd_omp.cpp
+++ b/src/OPENMP/pair_dpd_omp.cpp
@@ -122,7 +122,7 @@ void PairDPDOMP::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 vxtmp,vytmp,vztmp,delvx,delvy,delvz;
-  double rsq,r,rinv,dot,wd,randnum,factor_dpd;
+  double rsq,r,rinv,dot,wd,randnum,factor_dpd,factor_sqrt;
   int *ilist,*jlist,*numneigh,**firstneigh;
 
   evdwl = 0.0;
@@ -160,6 +160,7 @@ void PairDPDOMP::eval(int iifrom, int iito, ThrData * const thr)
     for (jj = 0; jj < jnum; jj++) {
       j = jlist[jj];
       factor_dpd = special_lj[sbmask(j)];
+      factor_sqrt = special_sqrt[sbmask(j)];
       j &= NEIGHMASK;
 
       delx = xtmp - x[j].x;
@@ -185,8 +186,9 @@ void PairDPDOMP::eval(int iifrom, int iito, ThrData * const thr)
 
         fpair = a0[itype][jtype]*wd;
         fpair -= gamma[itype][jtype]*wd*wd*dot*rinv;
-        fpair += sigma[itype][jtype]*wd*randnum*dtinvsqrt;
-        fpair *= factor_dpd*rinv;
+        fpair *= factor_dpd;
+        fpair += factor_sqrt*sigma[itype][jtype]*wd*randnum*dtinvsqrt;
+        fpair *= rinv;
 
         fxtmp += delx*fpair;
         fytmp += dely*fpair;
diff --git a/src/OPENMP/pair_dpd_tstat_omp.cpp b/src/OPENMP/pair_dpd_tstat_omp.cpp
index 7909a1b8c1..c25cd8e714 100644
--- a/src/OPENMP/pair_dpd_tstat_omp.cpp
+++ b/src/OPENMP/pair_dpd_tstat_omp.cpp
@@ -122,7 +122,7 @@ void PairDPDTstatOMP::eval(int iifrom, int iito, ThrData * const thr)
   int i,j,ii,jj,jnum,itype,jtype;
   double xtmp,ytmp,ztmp,delx,dely,delz,fpair;
   double vxtmp,vytmp,vztmp,delvx,delvy,delvz;
-  double rsq,r,rinv,dot,wd,randnum,factor_dpd;
+  double rsq,r,rinv,dot,wd,randnum,factor_dpd,factor_sqrt;
   int *ilist,*jlist,*numneigh,**firstneigh;
 
   const auto * _noalias const x = (dbl3_t *) atom->x[0];
@@ -170,6 +170,7 @@ void PairDPDTstatOMP::eval(int iifrom, int iito, ThrData * const thr)
     for (jj = 0; jj < jnum; jj++) {
       j = jlist[jj];
       factor_dpd = special_lj[sbmask(j)];
+      factor_sqrt = special_sqrt[sbmask(j)];
       j &= NEIGHMASK;
 
       delx = xtmp - x[j].x;
@@ -192,9 +193,9 @@ void PairDPDTstatOMP::eval(int iifrom, int iito, ThrData * const thr)
         // drag force = -gamma * wd^2 * (delx dot delv) / r
         // random force = sigma * wd * rnd * dtinvsqrt;
 
-        fpair = -gamma[itype][jtype]*wd*wd*dot*rinv;
-        fpair += sigma[itype][jtype]*wd*randnum*dtinvsqrt;
-        fpair *= factor_dpd*rinv;
+        fpair = -factor_dpd*gamma[itype][jtype]*wd*wd*dot*rinv;
+        fpair += factor_sqrt*sigma[itype][jtype]*wd*randnum*dtinvsqrt;
+        fpair *= rinv;
 
         fxtmp += delx*fpair;
         fytmp += dely*fpair;
diff --git a/unittest/force-styles/tests/mol-pair-dpd.yaml b/unittest/force-styles/tests/mol-pair-dpd.yaml
index 9fab36f51a..14c7191147 100644
--- a/unittest/force-styles/tests/mol-pair-dpd.yaml
+++ b/unittest/force-styles/tests/mol-pair-dpd.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 17 Feb 2022
-date_generated: Fri Mar 18 22:17:29 2022
+lammps_version: 23 Jun 2022
+date_generated: Tue Jan 10 20:39:52 2023
 epsilon: 5e-14
 skip_tests: gpu intel kokkos_omp single
 prerequisites: ! |
@@ -26,69 +26,69 @@ natoms: 29
 init_vdwl: 50.81607024833933
 init_coul: 0
 init_stress: ! |2-
-   3.6892707387868946e+01  6.7100128759684480e+01  2.4650529885588522e+01 -1.5957061281779284e+01 -1.8149194861854802e+01 -5.8188961718178627e+00
+   3.0629831000023774e+01  6.1744463539522620e+01  2.0491764061347197e+01 -9.3827731001361023e+00 -1.8557186892224781e+01 -5.5009195596421465e+00
 init_forces: ! |2
-    1 -6.1811945724710027e-01  2.3173883571664340e+00 -5.7927743070743345e+00
-    2  2.8929655050793355e+00 -4.2032369049876186e+00 -4.5732102302996736e-01
-    3  1.2111415459590413e+00  1.6558234808322891e+00 -2.2961228671122371e+00
-    4  3.5394004143194646e+00 -2.3035015829595218e+00 -1.3641987601371781e+00
-    5 -1.8832502792421750e+00  5.0906425469293781e+00 -2.2057512109247330e+00
-    6 -2.2333912801170257e+00  2.2657582324664594e+00 -3.0734510518473508e+00
-    7  2.2298272918462989e+00  3.7138822465230423e+00  2.5183334318922919e+00
-    8 -6.3492168885446878e+00 -1.8828521215298335e+00  5.2030707083876209e+00
-    9  4.0929931591392581e+00 -7.4054775241769404e+00  7.4915838856534567e+00
-   10 -3.5586310254099738e+00  5.3603421342951407e-01  3.7197577264422352e+00
-   11  1.0545983888793937e+00  2.2487334905601659e+00 -3.8191671705714930e-01
-   12 -1.5652344136101608e+00  2.2541934214449273e+00 -4.5220008905007409e+00
-   13  2.9243943649558548e+00 -4.9866441037279090e+00 -1.8565392165406420e+00
-   14 -2.8069161382250161e+00  3.7027724692593043e+00 -4.2624825734854405e-01
-   15  7.7052459866296241e-01  5.3708815883671424e-01  2.9059187282982779e+00
-   16  3.0575856982307155e+00  4.9924530450306781e-01 -2.6653711669894414e-01
-   17  2.6495080101004591e+00  1.2978224993899932e+00 -2.5632209407738165e+00
-   18 -2.1683893991964789e+00  3.7691362947665716e+00 -1.1918735044626905e+00
-   19 -5.8713827717704992e-01  1.7228164810783004e+00  4.4129286219489205e-01
-   20 -2.4088777177527940e+00 -3.5847907968828845e+00  3.4285635166590178e+00
-   21  4.0089795873488763e+00 -4.1418472837398728e+00 -3.4518728418911024e+00
-   22  3.0846056053219562e-01  4.3785944212578609e-01 -9.9181014238192505e-02
-   23  2.3617912754383887e+00 -1.5720129064982027e+00 -1.3546495408095991e+00
-   24 -1.3523740060071268e+00 -4.3697535216990699e+00 -7.7979874182561053e+00
-   25 -5.6710838477103620e-01  6.3846221568324069e+00  5.8112107624113110e+00
-   26  1.1594567498693216e+00  2.5148956294408302e+00  2.5279988363479085e+00
-   27 -1.2551354817636557e+00 -2.4343811771905930e+00  2.9640832530850625e-01
-   28 -4.6829625062261160e-01 -1.4739473222403159e+00  1.4861524185706241e+00
-   29 -4.4395481506746695e+00 -2.5902691799524233e+00  3.2713554765371877e+00
-run_vdwl: 50.80967410228065
+    1  7.3075805028228613e-01  9.1584410186753085e-01 -4.6722447602257153e+00
+    2  3.4766993686779535e+00 -3.6763199736661596e+00 -1.0186610739730952e+00
+    3 -3.2572874653578954e-01  1.5030077810939442e+00 -2.9729162119457597e+00
+    4  5.0956169609964235e+00 -4.8680700203505713e+00 -1.6091423970149989e+00
+    5 -1.1242239401144138e+00  5.3907964015731418e+00 -3.5253538782416860e+00
+    6 -4.0287938165776156e+00  4.7603958917839817e+00 -2.8272438707435037e+00
+    7  2.2588628316388468e+00  4.0007843686962872e+00  4.0903524510442200e+00
+    8 -6.6975614224003834e+00 -1.9422948681467465e+00  4.9744619897691642e+00
+    9  4.4351617140501789e+00 -7.9029160475741582e+00  8.3486545837005757e+00
+   10 -4.0807684122254546e+00  2.3201550318334729e-01  3.6555211305169730e+00
+   11  1.3481823088592249e+00  2.4930034027260817e+00  4.5092355891051733e-01
+   12 -2.6974959720471823e+00  1.4112711269282290e+00 -4.3450080370396371e+00
+   13  3.2101040750219512e+00 -5.6398471877950103e+00 -2.6423924475815297e+00
+   14 -1.5975565953368469e+00  2.9342810925550209e+00 -1.2140275865298065e+00
+   15  2.4935036970858537e-01  2.6277960221730532e+00  3.8350672296198041e+00
+   16  2.2983881227012040e+00  1.9756217936415919e+00 -2.9858853762440069e-01
+   17  2.8571845980776760e+00  1.1223027952699007e+00 -3.5968200210128787e+00
+   18 -2.5588071203219336e+00  3.5108104465300860e+00 -1.6268013233322405e+00
+   19  3.3520450825724146e-01  2.4320717032393699e+00  1.0287083364839147e+00
+   20 -2.9408027820616316e+00 -4.0357201708074690e+00  3.2760758612395446e+00
+   21  3.8981096722540656e+00 -4.2828276034738719e+00 -3.0255747104582387e+00
+   22 -5.2449803092896624e-02  3.1717644449437532e-01 -4.9066978279440920e-01
+   23  2.8335715541582913e+00 -1.3103495891327928e+00 -1.3894589036862461e+00
+   24 -1.1738278490333338e+00 -4.5963871457169594e+00 -7.5696287075479987e+00
+   25 -8.8708092896852919e-01  6.4112028357891306e+00  5.5520748503912003e+00
+   26  1.3008831370930214e+00  2.7149485745019954e+00  2.5587760376599125e+00
+   27 -1.7161239459786466e+00 -3.3992793762475388e+00  3.0139214727180846e-01
+   28  3.2413851210978728e-01 -1.0452296126623406e+00  1.8127133405971463e+00
+   29 -4.7709944491920773e+00 -2.0540886904734537e+00  2.9398107325473637e+00
+run_vdwl: 50.80967653574212
 run_coul: 0
 run_stress: ! |2-
-   2.2678525097938930e+01  1.2784099465722879e+02  8.7854358412948542e+01 -1.0634323344871795e+01  1.4108052497366335e+01  8.9515364908436243e+00
+   1.6964019257997620e+01  1.3374610459106987e+02  8.5631071281489810e+01 -7.7012382600952538e+00  1.3050799639540994e+01  9.4359891162867768e+00
 run_forces: ! |2
-    1 -1.7817873269727535e+00  6.2958320592412083e+00  2.6140480773916126e+00
-    2 -4.4668514450366299e+00  1.8131714921158988e+00 -3.9607614963066364e+00
-    3 -1.8360646410869066e+00  1.3242249407188427e+00 -6.3507884122851603e+00
-    4  3.0092138359786547e-01  2.7395496956815835e-01 -1.0763191332361717e+00
-    5  4.1513500319666843e+00 -3.3813450528795141e-01 -3.0570629049500382e+00
-    6 -1.2260313156327576e+00 -2.8493442951267669e+00 -3.8060524656173294e+00
-    7 -1.3044270874988177e+00  2.8398523334618928e+00 -1.7647525584948087e+00
-    8 -6.2683632958193503e-01  1.3979093255941417e+00 -4.2665185505765928e+00
-    9 -1.9549427106357171e+00  3.4247967137764723e+00  2.4584448055910790e-01
-   10 -2.8933741028250828e+00  1.7423599866923007e+00  2.3222166524863680e-01
-   11 -2.9946611781847885e+00  7.7799079023894357e-01 -1.9660842792388940e+00
-   12  5.6191580163197248e+00 -3.1933819064589040e+00 -5.9496481627234021e-01
-   13 -8.1307257033710965e+00  8.7441296873458327e+00  5.1434628221701804e+00
-   14 -5.7764739992206438e-01 -3.7916450385835008e+00 -1.6242549437078972e+00
-   15  4.3521554990960247e+00  1.5350547261912393e+00 -4.2769795281650569e-01
-   16  3.1094674789710601e+00 -1.1286007702341864e+01  4.4378713310985392e+00
-   17  3.6730722564407965e+00 -1.8174230235240803e+00  7.5054301291157599e-01
-   18 -2.0755971173056276e+00 -5.2810808660261943e-01  2.7831781157151609e+00
-   19  6.1844675625589784e-01 -9.0508801091877344e-01 -1.2260404189643337e+00
-   20  1.0928003864053180e+00  1.7480100531348799e+00 -7.2333813053057794e-01
-   21  2.4344679854458739e+00 -2.7774459023705229e+00 -2.3341327389925390e+00
-   22  1.1690463549067964e+00 -1.5966715112595395e+00 -1.5065928249789802e+00
-   23  8.6972535785731409e-01 -1.8149971317231608e+00 -7.4430485209621311e-01
-   24  3.0914870963050090e-01  1.6741775832908039e+00  3.7805111454740654e+00
-   25  2.5727763210556320e+00  6.4836809086378526e+00  9.3960305698174285e+00
-   26  1.2803074900998423e+00 -7.1054142754679894e-01 -3.2342724777823051e-01
-   27 -4.7655979592968084e-01 -2.6983379944944734e+00  1.6792409122971659e+00
-   28  9.4585460171677649e-01  3.4741640704938903e-01 -6.3920598934117945e-02
-   29 -2.1531924757822534e+00 -6.1154354408188967e+00  4.7540621930938949e+00
+    1 -1.6498742801461725e+00  7.9458366859205753e+00  1.5792641532745644e+00
+    2 -5.1567739460204320e+00  1.1470966082131224e+00 -3.9137726487346503e+00
+    3 -1.3037529243987507e+00  1.7515802619536196e+00 -6.5015904306500776e+00
+    4  2.3122264862833846e+00 -2.1181128556463619e-02 -3.8503095693882400e-01
+    5  4.3167980413755735e+00 -2.5972937929033248e+00 -3.4782104034020627e+00
+    6 -1.4873716936425732e+00 -3.9845987484147591e+00 -3.4020078420460069e+00
+    7 -1.0858797840411460e+00  2.9680464757729768e+00 -3.3459951889330386e-01
+    8 -2.2499092867753534e+00  3.6722853740905297e+00 -6.2992039925451975e+00
+    9 -2.5051919498749875e+00  5.8599502055953874e+00  1.7798228437096324e+00
+   10 -2.6384139663560324e+00  1.1452340221570778e-01 -5.5258524018519473e-01
+   11 -4.0547039006702077e+00 -3.3881108662213716e-01 -1.5314352114227030e+00
+   12  6.4609812433047056e+00 -2.5816365006798168e+00  8.8827344389857288e-01
+   13 -7.6195625131290399e+00  8.9306875852321035e+00  5.1759899355578947e+00
+   14 -9.7114975816841920e-01 -3.2360064980701089e+00 -3.0896803730640281e+00
+   15  3.9168838024715829e+00  1.6977195093117214e+00 -1.1725478539656109e-02
+   16  3.6401235514546242e+00 -1.2790127612257688e+01  3.3138280013947901e+00
+   17  3.4883517437783351e+00 -1.6447419909485159e+00  1.2914229020991159e+00
+   18 -2.4735658124513322e+00 -8.7448278636992738e-01  2.7072570136789476e+00
+   19  7.9917892531956058e-01 -7.8951319068539894e-01 -1.0060255839920997e+00
+   20  1.3100540136254757e+00  1.9788456259986347e+00 -8.6748402949167835e-01
+   21  2.8143134615088328e+00 -2.4640529944205558e+00 -2.9111292713583019e+00
+   22  1.7204998870126813e+00 -1.3961680862721673e+00 -9.9373540602960608e-01
+   23 -6.1595011069318306e-02 -2.3288990259306797e+00 -6.8015637749230851e-01
+   24 -3.8390008193986003e-01  6.1276553447161553e-01  3.6595153343438795e+00
+   25  2.4086934205863688e+00  6.3481567058055166e+00  9.3217643994212285e+00
+   26  2.1374488075798599e+00  4.8638899444764738e-01 -1.2815175455531230e-01
+   27 -4.0743583405522676e-01 -2.4014348666661940e+00  1.6377432524765785e+00
+   28  1.2880709264348227e+00  3.5001180060614900e-01  1.2680051626091057e-01
+   29 -2.5645435679969535e+00 -6.4149464608375721e+00  4.6048427232248912e+00
 ...
diff --git a/unittest/force-styles/tests/mol-pair-dpd_tstat.yaml b/unittest/force-styles/tests/mol-pair-dpd_tstat.yaml
index 2619c97e0b..d48e0409e3 100644
--- a/unittest/force-styles/tests/mol-pair-dpd_tstat.yaml
+++ b/unittest/force-styles/tests/mol-pair-dpd_tstat.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 10 Feb 2021
-date_generated: Fri Feb 26 23:08:44 2021
+lammps_version: 23 Jun 2022
+date_generated: Tue Jan 10 20:39:52 2023
 epsilon: 5e-14
 skip_tests: gpu intel kokkos_omp single
 prerequisites: ! |
@@ -26,69 +26,69 @@ natoms: 29
 init_vdwl: 0
 init_coul: 0
 init_stress: ! |-
-  -4.6687539855295086e+01  4.9351871918169586e+01  1.9462073390484221e+01  1.1522898817888347e+00  2.6715868685014787e+01  3.0212103324046076e+01
+  -5.4488141611208846e+01  5.0425007684368474e+01  1.9121784971844043e+01 -3.5879769699801449e+00  3.0108651077592590e+01  3.1601901966734758e+01
 init_forces: ! |2
-    1 -7.2328456924427584e+00  5.7940882979878516e+00 -1.9113458994953860e+00
-    2 -4.7012552053477972e+00  2.6790433622112029e+00  1.3635054923932115e+00
-    3  6.7026840921825519e+00 -5.9676736223445852e+00 -3.3915830059988763e+00
-    4  6.7720348606807050e+00  4.4897514073361894e-01  7.3699294700173423e-01
-    5  2.2641402851829380e+00 -3.0068528179815801e-01 -7.0405550435704589e-01
-    6  3.8060724417554281e-01  2.6748465545886400e+00 -5.7964182766309769e+00
-    7 -2.2133732408803938e-01 -6.9774772305119797e+00  2.5264591006359773e+00
-    8  2.4465313596787006e-01  4.6326099237548796e-02 -6.5548290876933113e-01
-    9  4.6008975462626109e+00  4.0741970716807616e+00 -2.6046982182064569e+00
-   10  1.3105173187870238e+00 -4.2815681824719514e+00 -3.4031103728174159e+00
-   11  8.6105544885335550e-01 -6.2190550613015629e+00  8.2127965805063419e-01
-   12 -5.2306627073584071e+00  6.1558020734960950e+00  1.5159055020244949e-02
-   13 -2.7417536790402499e+00  4.3217599539828084e+00  3.5954257245416121e+00
-   14 -5.9590226706683529e+00  2.6364375602318019e-01  6.4280529689211257e+00
-   15  5.3060104549347393e+00 -3.5896971016923067e+00  1.6530175660965871e+00
-   16 -5.0488486467589757e+00  2.3817820556776698e-02 -1.8345561896126288e+00
-   17  3.0232227817807069e+00 -5.6139986964704991e-01  3.2862426659496424e-01
-   18 -3.1264281718723121e+00 -4.1924022873627225e+00  5.9512680247918723e+00
-   19 -4.3407167757777054e-01  5.8428103842327390e+00 -6.0433393810444853e+00
-   20  2.3026133842723451e+00  2.9552056159787593e-02 -7.4952789772228434e-01
-   21 -7.7473655187022250e-01  7.7388893262883784e-01  6.2736158342296552e-02
-   22  1.6603364866966335e+00 -2.9367801261543445e+00 -2.3342260342469818e+00
-   23 -1.6699329114530093e+00 -1.3088087271620072e+00 -7.9172253827715888e-01
-   24  1.7900804065908333e+00  1.6304805621017786e+00  2.3038915888846510e+00
-   25 -1.9674546833730522e-01  1.0510983853497511e+00  1.4541486874270233e+00
-   26 -8.8313762566712167e-02  1.4804367928896129e+00  2.5513639280965590e+00
-   27 -1.2490320852115100e+00 -1.9737520890838323e+00  7.8565948584169509e-01
-   28  2.9789779555230393e+00  3.8088456373801565e+00 -2.3195005779078426e+00
-   29 -1.5228448472974749e+00 -2.7903133017106532e+00  1.9619821524466814e+00
+    1 -7.6357941668123104e+00  6.8892584779285500e+00 -1.1027921155503866e+00
+    2 -5.0930076357004017e+00  3.1874868163348284e+00  1.0662232686489794e+00
+    3  5.1398307253756714e+00 -7.4414134723946619e+00 -2.8269545474883158e+00
+    4  8.4713034058034715e+00  1.2499784819793238e+00  1.7541136137423243e+00
+    5  2.8717149411351244e+00 -5.1403891952375824e-02 -2.2442744450125276e+00
+    6  1.2461773286324702e+00  1.4019250682641902e+00 -5.9072566384647018e+00
+    7 -4.9932604943641229e-01 -7.4058315511215991e+00  5.9565324192205393e-01
+    8  2.8353698891208601e+00 -5.7660227162626887e-01 -2.9072425926288920e-01
+    9  3.7139953925755864e+00  5.7851095682403226e+00 -1.8537611316108353e+00
+   10  1.8300403019228182e+00 -2.5431146793048720e+00 -5.9153560492918000e+00
+   11  6.3993975225773125e-01 -5.3338198971059070e+00  1.6466521237276965e+00
+   12 -7.6894361051207065e+00  6.2189529348042010e+00  1.4806934066602921e+00
+   13 -3.2256976572577170e+00  4.7984493521358411e+00  3.8225599692281582e+00
+   14 -6.0220587223986479e+00  1.8607014220097087e-01  7.2167935354079429e+00
+   15  4.8284197597882299e+00 -5.6149941174838736e+00  1.2209366552160552e+00
+   16 -3.9914151267446796e+00 -2.0571423143449632e+00 -1.6455934611445420e+00
+   17  2.9100412099623734e+00 -1.0796486582280967e-01  1.5035323664046843e-01
+   18 -2.4743495275458276e+00 -3.6500716232835240e+00  6.1846952992687623e+00
+   19 -5.7104568502585928e-01  5.8026784017564994e+00 -6.4204712235183292e+00
+   20  1.7875087473939488e+00 -4.7264662544317115e-01 -6.0582332972533126e-01
+   21 -9.2045104214693807e-01  8.0844589602500405e-01 -5.3339408995657867e-01
+   22  2.7048839098326583e+00 -2.5307759405895620e+00 -1.4995483875068769e+00
+   23 -2.5687658443123187e+00 -1.7493698761229561e+00 -1.0302699367183883e+00
+   24  2.3630077775470149e+00  9.1027421894871619e-01  3.0338811725036763e+00
+   25 -8.9855492384026114e-01  1.3204043245707475e+00  8.0232996301489723e-01
+   26  4.0568321980062404e-02  1.9313371968216786e+00  2.4731930688896604e+00
+   27  8.3309998377557859e-01 -1.7840371387442175e+00  1.8989437727458425e+00
+   28  1.2938159156310900e+00  4.3272250408611566e+00 -3.4036146921126775e+00
+   29 -1.9198148763926151e+00 -3.4984076555312669e+00  1.9328119797473688e+00
 run_vdwl: 0
 run_coul: 0
 run_stress: ! |2-
-   2.4294890492962999e+01  3.0347325682966968e+01  3.3820201867786089e+01 -7.1105145407394744e+01 -3.5810693265581229e+01  4.3483684612321461e+01
+   3.2245298702199896e+01  3.4060239270094257e+01  4.0119160940850151e+01 -7.5081867352837406e+01 -3.9900264259818456e+01  4.3649932939245197e+01
 run_forces: ! |2
-    1 -3.5547855575570111e+00  4.0287093684262114e+00 -3.9869645340884801e+00
-    2 -3.4493541354285702e+00  9.0642805501380508e+00  4.7388958769792158e+00
-    3  2.1895616374799748e-01  8.7321671206312459e+00  9.1138305051058843e-01
-    4  4.0454725776111961e-01  1.1703825070353404e+00  1.4277276437467361e+00
-    5  3.0836945546572569e-02 -6.3338891074957600e+00  2.0556931620779189e+00
-    6  5.2049045911099254e+00 -3.6946697560174835e+00 -8.3534127639509101e+00
-    7 -7.8387806180394759e-01 -4.3841559354291073e+00  1.9271443633409984e+00
-    8 -2.1556872088183845e-01 -1.9081189969060461e+00  2.2019550032145827e+00
-    9  1.6263303460860108e+00 -4.3714904472485632e+00  6.6163769327397326e-01
-   10 -7.4675899614036663e+00  4.1823518367578707e+00  2.8891805669669477e+00
-   11 -9.1059932159297263e-01 -2.2661895638947338e+00 -1.1543544444219824e+00
-   12  9.4058428289210614e+00 -2.5968139783935786e+00 -5.3500027307520048e-01
-   13  5.9138904151835652e+00 -1.2562008243524563e+00 -2.3294348371173941e+00
-   14  2.0646879566692116e+00  5.9041586885258601e-01 -1.3733700322276128e+00
-   15  3.8374784910105875e-02 -2.8326258645669506e+00 -2.8927477810003452e+00
-   16 -5.3239770591399713e+00  8.9328312197975523e-01  2.7598521055662952e+00
-   17 -3.9540055528974118e+00  1.4357468212883817e+00  3.4721582095959200e+00
-   18 -3.0279611313340724e+00  1.2681073034400807e+00 -1.1503209559626970e+00
-   19 -1.9239678902706352e+00 -1.3242134762883913e+00  4.4911356430445117e+00
-   20 -1.2623991049252579e+00 -2.1960965962407810e+00  9.1988403548467634e-01
-   21  4.3082688438050791e+00 -1.1420444331518340e+00 -3.2727837285152765e+00
-   22  2.5209084474771229e-02  5.3116215226482488e-01 -8.5735240307672556e-01
-   23  2.7289139734873071e+00 -3.9899287773647423e+00 -4.0853667579875497e+00
-   24  1.0926031561365961e+00  1.2988189830146233e+00  4.2022394276776094e+00
-   25 -2.2885914839897685e+00  2.9633916090002344e+00  3.4649649113986380e+00
-   26 -2.6664626977409487e+00 -2.8815741087188123e+00 -5.2586580088091219e+00
-   27  1.1757585471555640e+00  1.6420797748418081e+00 -7.9517257143923448e-01
-   28  4.7550022255629969e+00  6.8091435471752524e+00 -2.8253787377246828e+00
-   29 -2.1649864415918119e+00 -3.4320286987770263e+00  2.7464661365186007e+00
+    1 -3.6398586406786109e+00  4.7930342605055687e+00 -2.9540187438093484e+00
+    2 -3.1353308397791313e+00  9.8500293293706811e+00  4.2503411353677869e+00
+    3 -2.6746317422778271e-01  7.9384676565402774e+00  2.4342343369484434e+00
+    4 -8.8087602095411888e-01  2.0092663214515678e+00  1.1780591753965752e+00
+    5 -8.3025085390880271e-01 -5.3936470968293113e+00  1.7557638532452331e+00
+    6  6.7245898668033108e+00 -6.7038213431220726e+00 -1.0561891011568994e+01
+    7 -5.6858575197059980e-01 -4.4359190082106581e+00  2.9140456018998697e+00
+    8 -2.2768746919741218e+00 -1.8610505795844727e+00  2.4874382300783910e+00
+    9  1.9113008559727696e+00 -4.6682420448997251e+00  1.9089581380238199e+00
+   10 -6.7756703234609246e+00  6.0014047770701726e+00  9.0001101165474018e-01
+   11 -9.0442193708256891e-01 -1.6107490607301371e+00 -4.3778146507274585e-01
+   12  1.0211245684369029e+01 -4.3944296804206884e+00 -8.4013014930768315e-01
+   13  7.7056136038485681e+00 -1.5611525017025496e+00 -2.7199855794967691e+00
+   14  2.1734083216210824e+00  1.2575623059503380e+00 -3.1621339135631659e+00
+   15 -3.9802916924350940e-01 -2.3155643807145467e+00 -2.5833218276668477e+00
+   16 -6.4250996575687642e+00  6.1402285589022632e-01  4.4400514235213926e+00
+   17 -3.3751504767400125e+00  9.3393510794945223e-01  3.4107394730130198e+00
+   18 -3.2048836125801219e+00  1.0743341980647441e+00 -1.0071672289860831e+00
+   19 -2.0306798306173262e+00 -1.4128718464277576e+00  4.4519482475982501e+00
+   20 -9.7874784186078856e-01 -1.9136551645615227e+00  8.1588229520508382e-01
+   21  5.8786180977185651e+00 -4.1127509858446576e-01 -2.6606861478559494e+00
+   22  4.9702818663417508e-01  8.7360537104127234e-01 -1.3252789801620966e+00
+   23  6.8675244621349552e-01 -5.0631516012533337e+00 -4.2295458240572037e+00
+   24  4.6916776224570372e-01  6.1171242399131232e-01  3.9878743606420262e+00
+   25 -1.6712169044067000e+00  3.1754424033832356e+00  3.8619466416484221e+00
+   26 -2.6603908622285277e+00 -2.4065081900513103e+00 -5.4412348554799506e+00
+   27  1.1268245761233717e+00  1.7912256492447938e+00 -8.6281553700268343e-01
+   28  4.8276263081266206e+00  6.7368709838568721e+00 -2.7652424733968410e+00
+   29 -2.1886451203942792e+00 -3.5088760472179699e+00  2.7539398131833051e+00
 ...

From 9030c59932cc4436720aad1e278474b2845b6b94 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 10 Jan 2023 20:47:02 -0500
Subject: [PATCH 224/488] bugfix for nm/cut argument parsing

---
 src/EXTRA-PAIR/pair_nm_cut_coul_cut.cpp       |   7 +-
 src/EXTRA-PAIR/pair_nm_cut_coul_long.cpp      |   2 +-
 .../tests/mol-pair-nm_cut_coul_cut.yaml       | 128 +++++++++---------
 .../tests/mol-pair-nm_cut_coul_long.yaml      | 126 ++++++++---------
 .../tests/mol-pair-nm_cut_coul_table.yaml     | 126 ++++++++---------
 5 files changed, 194 insertions(+), 195 deletions(-)

diff --git a/src/EXTRA-PAIR/pair_nm_cut_coul_cut.cpp b/src/EXTRA-PAIR/pair_nm_cut_coul_cut.cpp
index d9cfbf1525..408cef29ec 100644
--- a/src/EXTRA-PAIR/pair_nm_cut_coul_cut.cpp
+++ b/src/EXTRA-PAIR/pair_nm_cut_coul_cut.cpp
@@ -223,8 +223,7 @@ void PairNMCutCoulCut::settings(int narg, char **arg)
 
 void PairNMCutCoulCut::coeff(int narg, char **arg)
 {
-  if (narg < 6 || narg > 8)
-    error->all(FLERR,"Incorrect args for pair coefficients");
+  if (narg < 6 || narg > 8) error->all(FLERR,"Incorrect args for pair coefficients");
   if (!allocated) allocate();
 
   int ilo,ihi,jlo,jhi;
@@ -238,8 +237,8 @@ void PairNMCutCoulCut::coeff(int narg, char **arg)
 
   double cut_lj_one = cut_lj_global;
   double cut_coul_one = cut_coul_global;
-  if (narg >= 7) cut_coul_one = cut_lj_one = utils::numeric(FLERR,arg[4],false,lmp);
-  if (narg == 8) cut_coul_one = utils::numeric(FLERR,arg[5],false,lmp);
+  if (narg >= 7) cut_coul_one = cut_lj_one = utils::numeric(FLERR,arg[6],false,lmp);
+  if (narg == 8) cut_coul_one = utils::numeric(FLERR,arg[7],false,lmp);
 
   int count = 0;
   for (int i = ilo; i <= ihi; i++) {
diff --git a/src/EXTRA-PAIR/pair_nm_cut_coul_long.cpp b/src/EXTRA-PAIR/pair_nm_cut_coul_long.cpp
index 66f4e53ab2..7b876c913d 100644
--- a/src/EXTRA-PAIR/pair_nm_cut_coul_long.cpp
+++ b/src/EXTRA-PAIR/pair_nm_cut_coul_long.cpp
@@ -277,7 +277,7 @@ void PairNMCutCoulLong::coeff(int narg, char **arg)
   double mm_one = utils::numeric(FLERR,arg[5],false,lmp);
 
   double cut_lj_one = cut_lj_global;
-  if (narg == 7) cut_lj_one = utils::numeric(FLERR,arg[4],false,lmp);
+  if (narg == 7) cut_lj_one = utils::numeric(FLERR,arg[6],false,lmp);
 
   int count = 0;
   for (int i = ilo; i <= ihi; i++) {
diff --git a/unittest/force-styles/tests/mol-pair-nm_cut_coul_cut.yaml b/unittest/force-styles/tests/mol-pair-nm_cut_coul_cut.yaml
index e10d630408..dc09f6242b 100644
--- a/unittest/force-styles/tests/mol-pair-nm_cut_coul_cut.yaml
+++ b/unittest/force-styles/tests/mol-pair-nm_cut_coul_cut.yaml
@@ -1,7 +1,7 @@
 ---
-lammps_version: 17 Feb 2022
-date_generated: Fri Mar 18 22:17:35 2022
-epsilon: 5e-13
+lammps_version: 3 Nov 2022
+date_generated: Wed Nov 23 12:21:08 2022
+epsilon: 2e-12
 skip_tests:
 prerequisites: ! |
   atom full
@@ -33,72 +33,72 @@ extract: ! |
   nn 2
   mm 2
 natoms: 29
-init_vdwl: 184.28678589160327
-init_coul: -135.3222017722983
+init_vdwl: 184.287044185624
+init_coul: -137.87932620011787
 init_stress: ! |2-
-   5.1099535412443879e+02  4.9267015856417487e+02  1.0972826650625757e+03 -1.9179119371088936e+02 -3.5985836516943652e+00  1.6890666491875683e+02
+   5.0652399415102809e+02  4.9736621002026737e+02  1.0945023745733126e+03 -1.9301832865224381e+02  1.8762224642096914e-01  1.7162238049862481e+02
 init_forces: ! |2
-    1 -3.3237622364758597e+00  6.7713954997753760e+01  8.3067188829067177e+01
-    2  3.9621008700560012e+01  3.0171229889604540e+01 -4.8145332639882334e+01
-    3 -3.5364644744971940e+01 -9.6539501255026011e+01 -3.5029548782863188e+01
-    4 -5.3015461109817663e-01  1.6289587757514515e-01 -7.2423374326431356e-01
-    5 -5.9482314827521177e-01  3.6012564229132904e-01  7.9763541784878933e-01
-    6 -2.0517469128198312e+02  2.3641073678086124e+02  2.8403110395134235e+02
-    7  1.4287738299209584e+01 -8.3042673557006708e+01 -4.2404138177988466e+02
-    8  3.4432579872496632e+01 -2.3062478463316680e+01  1.0196257581358861e+02
-    9  2.1504316475975024e+01  1.5520947058320779e+01  8.8721284584619994e+01
-   10  1.3156277736186865e+02 -1.5256269193303697e+02 -4.7528776206099316e+01
-   11 -1.1549608580120421e+00  7.0751627315313514e-01 -1.2306532477500820e+00
-   12  8.2305373454600836e+00  2.8332067643232048e+00 -1.6285990412442382e+00
-   13  2.2152653863898988e-01 -2.5442239617884921e-01 -1.7821156240885982e-02
-   14 -1.4864243248803288e+00  4.9691633196181018e-01 -6.5591950906426355e-01
-   15  1.9536455977505707e-01  4.6553673584615141e-01 -7.3823010387388632e-01
-   16  1.1408068052592634e+02 -8.3363365075734180e+01 -2.9358101411834207e+02
-   17 -1.1530269288646562e+02  8.4705249217102178e+01  2.9252691476710731e+02
-   18  1.2607896146319246e+00  6.6515350853351460e+00 -9.8941034529134715e+00
-   19  1.6182226631729169e+00 -1.6594283813607693e+00  5.6553541079235838e+00
-   20 -3.4521573063242741e+00 -3.1789176785999720e+00  4.2591620921699045e+00
-   21 -1.5230523428245663e+01 -1.8827777303529409e+01  4.5543598985413915e+01
-   22 -2.5331360436022880e+01 -5.4301878248720961e+00 -3.5349975516643234e+01
-   23  4.0112972843495513e+01  2.2949867135700025e+01 -9.6970781334064569e+00
+    1 -3.5396501309981954e+00  6.6944364611585584e+01  8.3059219120660856e+01
+    2  3.9621008700560019e+01  3.0171229889604543e+01 -4.8145332639882334e+01
+    3 -3.5309288471259912e+01 -9.6592073986045776e+01 -3.5059191984527324e+01
+    4 -5.3015461109817674e-01  1.6289587757514493e-01 -7.2423374326431356e-01
+    5 -5.9482314827521177e-01  3.6012564229132926e-01  7.9763541784878955e-01
+    6 -2.0517469128198312e+02  2.3641073678086121e+02  2.8403110395134229e+02
+    7  1.4287738299209584e+01 -8.3042673557006694e+01 -4.2404138177988466e+02
+    8  3.4432579872496632e+01 -2.3062478463316697e+01  1.0196257581358860e+02
+    9  2.1504316475975028e+01  1.5520947058320786e+01  8.8721284584619994e+01
+   10  1.3157989652366749e+02 -1.5248002606214345e+02 -4.7534699865938585e+01
+   11 -1.1549608580120423e+00  7.0751627315313514e-01 -1.2306532477500822e+00
+   12  7.2669942071383717e+00  2.0827730884953919e+00 -9.0483043978096866e-01
+   13  2.2152653863898994e-01 -2.5442239617884937e-01 -1.7821156240885788e-02
+   14 -1.4864243248803288e+00  4.9691633196180973e-01 -6.5591950906426388e-01
+   15  1.9536455977505737e-01  4.6553673584615107e-01 -7.3823010387388610e-01
+   16  1.1427944925864990e+02 -8.2676440560459525e+01 -2.9356712075009648e+02
+   17 -1.1530269288646562e+02  8.4705249217102164e+01  2.9252691476710731e+02
+   18  1.2607896146319251e+00  6.6515350853351460e+00 -9.8941034529134697e+00
+   19  1.6182226631729160e+00 -1.6594283813607693e+00  5.6553541079235821e+00
+   20 -3.4521573063242741e+00 -3.1789176785999724e+00  4.2591620921699054e+00
+   21 -1.5285879701957692e+01 -1.8775204572509647e+01  4.5573242187078066e+01
+   22 -2.5331360436022880e+01 -5.4301878248720943e+00 -3.5349975516643234e+01
+   23  4.0112972843495520e+01  2.2949867135700025e+01 -9.6970781334064569e+00
    24  6.6473466694181287e+00 -4.2720688813774373e+01  2.5475101119120744e+01
    25 -3.3278855135511762e+01  2.8247579501663811e+00 -2.7042493390233950e+01
    26  2.5709355480930235e+01  3.9014887914531776e+01  2.6900053403817590e+00
-   27  1.0035511306793698e+01 -4.5249946085110551e+01  1.8136503701331897e+01
-   28 -3.9953070294941519e+01  1.3962092508592026e+01 -2.6231057257176037e+01
-   29  3.0657392434855581e+01  3.0940622604427993e+01  8.6697893689665211e+00
-run_vdwl: 182.40565476045293
-run_coul: -135.3428229317011
+   27  1.0999054445115412e+01 -4.4499512409282737e+01  1.7412735099868630e+01
+   28 -3.9953070294941519e+01  1.3962092508592027e+01 -2.6231057257176040e+01
+   29  3.0657392434855577e+01  3.0940622604427993e+01  8.6697893689665193e+00
+run_vdwl: 182.40627457531505
+run_coul: -137.89878255208336
 run_stress: ! |2-
-   5.0949331883645084e+02  4.9079274612266465e+02  1.0779924919705209e+03 -1.8978874005409725e+02 -2.3414288930535676e+00  1.6680086396779814e+02
+   5.0502284487804911e+02  4.9549254038893065e+02  1.0752131218453601e+03 -1.9101402318764428e+02  1.4448370451390913e+00  1.6951693900962570e+02
 run_forces: ! |2
-    1 -3.0222512967714557e+00  6.7548505252631742e+01  8.2368596588550062e+01
-    2  3.9249247328631569e+01  2.9923489231546629e+01 -4.7570871930892892e+01
-    3 -3.5327226055520775e+01 -9.6102750283993871e+01 -3.4890589040756382e+01
-    4 -5.2696455605069259e-01  1.6213860296922811e-01 -7.2430457126338410e-01
-    5 -5.9400169113171586e-01  3.6136912208033589e-01  7.9530286564994024e-01
-    6 -2.0274433560773628e+02  2.3284786713406370e+02  2.7401951211582013e+02
-    7  1.4053553144930220e+01 -8.1102084254822103e+01 -4.1219124551744085e+02
-    8  3.2718675446198795e+01 -2.1551046804011083e+01  1.0097962112112319e+02
-    9  2.1323856224128093e+01  1.5222193966786529e+01  8.7834851199368813e+01
-   10  1.3130268818222987e+02 -1.5219622702094762e+02 -4.7515342312770102e+01
-   11 -1.1541261444752642e+00  7.1381752451384339e-01 -1.2230561924848902e+00
-   12  8.2264000446385346e+00  2.8299212831552727e+00 -1.6299507774035358e+00
-   13  2.1792987819368359e-01 -2.5267817510362128e-01 -1.9040070778804069e-02
-   14 -1.4863827602148627e+00  4.9691341825375590e-01 -6.4929126993868946e-01
-   15  1.9516446161304488e-01  4.6409461483290748e-01 -7.4066880359248788e-01
-   16  1.1245063534493042e+02 -8.2380964098503739e+01 -2.8939941367324343e+02
-   17 -1.1367888495468203e+02  8.3736413965239862e+01  2.8833591319216583e+02
-   18  1.2131213413750925e+00  6.6087858905244472e+00 -9.8443684782076062e+00
-   19  1.6546892701962139e+00 -1.6335518483372100e+00  5.6675264381026587e+00
-   20 -3.4406155231052553e+00 -3.1608955862760086e+00  4.2021081664244280e+00
-   21 -1.5380842837515630e+01 -1.8832663749099712e+01  4.5639191584555739e+01
-   22 -2.5437261250740086e+01 -5.4851555768258553e+00 -3.5409747254511750e+01
-   23  4.0368809860056317e+01  2.3008461599616822e+01 -9.7324663526701478e+00
-   24  7.1229399666679027e+00 -4.3444645139181588e+01  2.6085435505612736e+01
-   25 -3.4137823679541398e+01  2.8946896673905611e+00 -2.7774080649897098e+01
-   26  2.6093689208699011e+01  3.9671650206452789e+01  2.8124886686652082e+00
-   27  1.0189565500107717e+01 -4.5358416256293751e+01  1.8141445825723800e+01
-   28 -4.0123206182868742e+01  1.4015089779144132e+01 -2.6301107890805710e+01
-   29  3.0672957337757669e+01  3.0995677534193614e+01  8.7335515148952023e+00
+    1 -3.2370828229989943e+00  6.6780774771428867e+01  8.2360566992843957e+01
+    2  3.9248669659652556e+01  2.9923101710814461e+01 -4.7570156486162247e+01
+    3 -3.5272405495891725e+01 -9.6156898011190052e+01 -3.4920858821878639e+01
+    4 -5.2696307806019427e-01  1.6213782144861011e-01 -7.2430297098202856e-01
+    5 -5.9400132072875222e-01  3.6136881819958322e-01  7.9530174833943768e-01
+    6 -2.0274433109253258e+02  2.3284785750828254e+02  2.7401951291433039e+02
+    7  1.4053553193905296e+01 -8.1102076691627317e+01 -4.1219125509985423e+02
+    8  3.2718449282709940e+01 -2.1550864085726676e+01  1.0097970359571399e+02
+    9  2.1323849598698548e+01  1.5222193680732165e+01  8.7834847272654116e+01
+   10  1.3131984144877813e+02 -1.5211385896116542e+02 -4.7521267129265915e+01
+   11 -1.1541259655305498e+00  7.1381836660091746e-01 -1.2230539280652590e+00
+   12  7.2630852175005964e+00  2.0798061880380749e+00 -9.0633631991268937e-01
+   13  2.1792142656044974e-01 -2.5267485273151963e-01 -1.9040900180560982e-02
+   14 -1.4863809886398240e+00  4.9691277039032383e-01 -6.4928587974626595e-01
+   15  1.9516412586808574e-01  4.6408847437290568e-01 -7.4067142611860370e-01
+   16  1.1264998906650452e+02 -8.1693726909197835e+01 -2.8938652282069330e+02
+   17 -1.1367940494205878e+02  8.3736184613376594e+01  2.8833692617302631e+02
+   18  1.2131256191519586e+00  6.6087841118467869e+00 -9.8443636765781175e+00
+   19  1.6546867296048959e+00 -1.6335521580158148e+00  5.6675246971307507e+00
+   20 -3.4406162815803181e+00 -3.1608941993411719e+00  4.2021061175034422e+00
+   21 -1.5436168448451303e+01 -1.8780058922578032e+01  4.5668818732530838e+01
+   22 -2.5437256643599888e+01 -5.4851610900512116e+00 -3.5409746057405300e+01
+   23  4.0368779518163102e+01  2.3008433743607917e+01 -9.7324579117657564e+00
+   24  7.1229403171558960e+00 -4.3444642379685369e+01  2.6085431366299698e+01
+   25 -3.4137823381351410e+01  2.8946870622451546e+00 -2.7774076485443004e+01
+   26  2.6093689507109417e+01  3.9671649820489279e+01  2.8124906008412616e+00
+   27  1.1152133422843132e+01 -4.4609063038241878e+01  1.7417265391517304e+01
+   28 -4.0123145645809892e+01  1.4014953690801475e+01 -2.6300937504650808e+01
+   29  3.0673827973027787e+01  3.0996718146876649e+01  8.7338378159710270e+00
 ...
diff --git a/unittest/force-styles/tests/mol-pair-nm_cut_coul_long.yaml b/unittest/force-styles/tests/mol-pair-nm_cut_coul_long.yaml
index b3c77b862c..8bc69e85f4 100644
--- a/unittest/force-styles/tests/mol-pair-nm_cut_coul_long.yaml
+++ b/unittest/force-styles/tests/mol-pair-nm_cut_coul_long.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 17 Feb 2022
-date_generated: Fri Mar 18 22:17:35 2022
+lammps_version: 3 Nov 2022
+date_generated: Wed Nov 23 12:21:08 2022
 epsilon: 7.5e-13
 skip_tests:
 prerequisites: ! |
@@ -39,72 +39,72 @@ extract: ! |
   mm 2
   cut_coul 0
 natoms: 29
-init_vdwl: 184.28678589160327
+init_vdwl: 184.287044185624
 init_coul: 225.82181512692495
 init_stress: ! |2-
-   5.1535561642229106e+02  5.0058662653359033e+02  1.1159625282020661e+03 -1.8397466102442883e+02 -2.0220636765660638e+00  1.7544854550792292e+02
+   5.1535625659153879e+02  5.0058721227699067e+02  1.1159628277106565e+03 -1.8397448571567824e+02 -2.0224936628921029e+00  1.7544839728662993e+02
 init_forces: ! |2
-    1 -3.0654526282473653e+00  6.6615864099533127e+01  8.2943973715838268e+01
-    2  3.9068866013811309e+01  2.9455617832505151e+01 -4.7591021495719247e+01
-    3 -3.5280048507313708e+01 -9.6589706921967377e+01 -3.5074530442718626e+01
-    4 -6.6290078829733745e-01  1.7069498108397532e-01 -6.5698974844320646e-01
-    5 -7.3666031116459629e-01  3.1866503947918778e-01  8.0597153193899140e-01
-    6 -2.0569141405030027e+02  2.3627567491105717e+02  2.8443813098936624e+02
-    7  1.4533357696957466e+01 -8.2901362570668283e+01 -4.2411675286042595e+02
-    8  3.4572734326141102e+01 -2.2709011166557751e+01  1.0190201388959704e+02
-    9  2.1302134918689685e+01  1.5382116555420744e+01  8.8486496066808485e+01
-   10  1.3163065394972341e+02 -1.5255187760681488e+02 -4.7566872183542166e+01
-   11 -1.0673114564038046e+00  6.0655281622864732e-01 -1.2545988594461333e+00
-   12  7.7809585200300058e+00  3.1160398793201316e+00 -1.4701791888504216e+00
-   13  5.3014557250212346e-01 -2.5075115207640880e-01 -1.8692015200156273e-01
-   14 -1.3123789187002088e+00  4.0626415990577358e-01 -7.3662740015731798e-01
-   15  3.2883564820812672e-01  4.2874288932750715e-01 -7.8340375997477496e-01
-   16  1.1459556574512777e+02 -8.2820743414973677e+01 -2.9444590351113385e+02
-   17 -1.1537978255115650e+02  8.4825361701504292e+01  2.9365401995966459e+02
-   18  3.5910667886316144e-01  4.7762805533526835e+00 -7.8633657965049659e+00
-   19  1.9899962970618248e+00 -7.2139551998620521e-01  5.5216058955830674e+00
-   20 -2.9130824841870520e+00 -3.9872076040781708e+00  4.1253374345150986e+00
-   21 -1.5875835643064573e+01 -1.5889863208570942e+01  4.7172258432278930e+01
-   22 -2.5015657684773860e+01 -7.0704088600117272e+00 -3.6174324111002065e+01
-   23  4.0477622003880207e+01  2.3373134480751212e+01 -1.0495870801503438e+01
+    1 -3.0654561493791848e+00  6.6615850470254358e+01  8.2943973912197166e+01
+    2  3.9068866013811295e+01  2.9455617832505151e+01 -4.7591021495719239e+01
+    3 -3.5280084914007190e+01 -9.6589672345953218e+01 -3.5074510946988802e+01
+    4 -6.6290078829733778e-01  1.7069498108397516e-01 -6.5698974844320646e-01
+    5 -7.3666031116459629e-01  3.1866503947918762e-01  8.0597153193899174e-01
+    6 -2.0569141405030027e+02  2.3627567491105717e+02  2.8443813098936630e+02
+    7  1.4533357696957466e+01 -8.2901362570668297e+01 -4.2411675286042589e+02
+    8  3.4572734326141102e+01 -2.2709011166557758e+01  1.0190201388959706e+02
+    9  2.1302134918689685e+01  1.5382116555420737e+01  8.8486496066808471e+01
+   10  1.3163065501356638e+02 -1.5255187246967631e+02 -4.7566872551658555e+01
+   11 -1.0673114564038049e+00  6.0655281622864710e-01 -1.2545988594461335e+00
+   12  7.7810444548679740e+00  3.1161068077157283e+00 -1.4702437390869596e+00
+   13  5.3014557250212357e-01 -2.5075115207640869e-01 -1.8692015200156262e-01
+   14 -1.3123789187002091e+00  4.0626415990577341e-01 -7.3662740015731820e-01
+   15  3.2883564820812672e-01  4.2874288932750720e-01 -7.8340375997477496e-01
+   16  1.1459556820241663e+02 -8.2820734922833438e+01 -2.9444590333937629e+02
+   17 -1.1537978255115650e+02  8.4825361701504292e+01  2.9365401995966465e+02
+   18  3.5910667886316239e-01  4.7762805533526844e+00 -7.8633657965049650e+00
+   19  1.9899962970618255e+00 -7.2139551998620499e-01  5.5216058955830682e+00
+   20 -2.9130824841870520e+00 -3.9872076040781712e+00  4.1253374345150977e+00
+   21 -1.5875799236371092e+01 -1.5889897784585100e+01  4.7172238936549107e+01
+   22 -2.5015657684773856e+01 -7.0704088600117272e+00 -3.6174324111002072e+01
+   23  4.0477622003880199e+01  2.3373134480751215e+01 -1.0495870801503438e+01
    24  7.4996662349142147e+00 -4.3426856761904077e+01  2.2815324534810056e+01
    25 -3.3807147976811798e+01  2.9988027310973613e+00 -2.7577372367283733e+01
-   26  2.5746888892709649e+01  4.0174454060022633e+01  4.1505216253578832e+00
-   27  1.0861995979992932e+01 -4.6328822142297405e+01  1.8883010243779164e+01
-   28 -4.0470174882584459e+01  1.5020795051869365e+01 -2.6766823901697389e+01
-   29  2.9999319404392626e+01  3.1302945187447804e+01  7.8628922608669090e+00
-run_vdwl: 182.40255929507265
-run_coul: 225.80523122237145
+   26  2.5746888892709649e+01  4.0174454060022640e+01  4.1505216253578832e+00
+   27  1.0861910045154971e+01 -4.6328889070692995e+01  1.8883074794015705e+01
+   28 -4.0470174882584466e+01  1.5020795051869364e+01 -2.6766823901697389e+01
+   29  2.9999319404392619e+01  3.1302945187447808e+01  7.8628922608669081e+00
+run_vdwl: 182.4028175410934
+run_coul: 225.8052312234039
 run_stress: ! |2-
-   5.1384631551491782e+02  4.9870417055031982e+02  1.0966342093912015e+03 -1.8197324336578851e+02 -7.7105078556388151e-01  1.7333789878387816e+02
+   5.1384695555524797e+02  4.9870475622702440e+02  1.0966345088415544e+03 -1.8197306815785140e+02 -7.7148065920433828e-01  1.7333775064278868e+02
 run_forces: ! |2
-    1 -2.7683190788522740e+00  6.6449095933852917e+01  8.2247798763054263e+01
-    2  3.8702194737017720e+01  2.9212212087553127e+01 -4.7019606503568262e+01
-    3 -3.5243454712977965e+01 -9.6154953753202179e+01 -3.4936504547233788e+01
-    4 -6.5977694961123645e-01  1.7011044348999105e-01 -6.5636000725760957e-01
-    5 -7.3566520752177100e-01  3.2004552783623724e-01  8.0428279587216267e-01
-    6 -2.0326269571945986e+02  2.3271299846462981e+02  2.7442711029956843e+02
-    7  1.4300022426556877e+01 -8.0959802783401827e+01 -4.1226588339681336e+02
-    8  3.2858865815794836e+01 -2.1199692716643838e+01  1.0091081448967174e+02
-    9  2.1122712553671928e+01  1.5084944366082448e+01  8.7605507483986727e+01
-   10  1.3136998924075732e+02 -1.5218480626807963e+02 -4.7552578947927799e+01
-   11 -1.0661815519248918e+00  6.1243966630893298e-01 -1.2462619432373649e+00
-   12  7.7760226803888877e+00  3.1127903917502313e+00 -1.4744683960464942e+00
-   13  5.2674567614856260e-01 -2.4917750370694214e-01 -1.8723948852408964e-01
-   14 -1.3120520030459297e+00  4.0614121490067551e-01 -7.2914653810616858e-01
-   15  3.2867638556545775e-01  4.2750422420803547e-01 -7.8475645386864112e-01
-   16  1.1296204426736116e+02 -8.1834725178344044e+01 -2.9024712497341085e+02
-   17 -1.1375160210673371e+02  8.3851461683740141e+01  2.8944627577285223e+02
-   18  3.0738271507674780e-01  4.7275452047652715e+00 -7.8225407640491564e+00
-   19  2.0274564843313856e+00 -6.9333851982762851e-01  5.5367198586609998e+00
-   20 -2.8992094355719793e+00 -3.9662518101373307e+00  4.0716447585419049e+00
-   21 -1.6026802334504676e+01 -1.5883942063853187e+01  4.7256123626066532e+01
-   22 -2.5118526633549543e+01 -7.1302229414472507e+00 -3.6226155173751806e+01
-   23  4.0731190500597606e+01  2.3426593800522156e+01 -1.0527512154067734e+01
-   24  7.9759015134187958e+00 -4.4140032709411031e+01  2.3421942671527756e+01
-   25 -3.4663427794559517e+01  3.0656502790867206e+00 -2.8305771158291158e+01
-   26  2.6127821098995337e+01  4.0822834309889892e+01  4.2748874027969199e+00
-   27  1.1011144648995060e+01 -4.6436392031462617e+01  1.8878782007839565e+01
-   28 -4.0634772085359785e+01  1.5071357955251854e+01 -2.6829753884337045e+01
-   29  3.0014314868995513e+01  3.1359612725649200e+01  7.9297744000519685e+00
+    1 -2.7683225482283809e+00  6.6449082401023148e+01  8.2247798981789643e+01
+    2  3.8702194726711895e+01  2.9212212080708927e+01 -4.7019606490893651e+01
+    3 -3.5243491151797656e+01 -9.6154919282511642e+01 -3.4936485094808461e+01
+    4 -6.5977694998018921e-01  1.7011044357157604e-01 -6.5636000759126256e-01
+    5 -7.3566520753163211e-01  3.2004552769599226e-01  8.0428279621249554e-01
+    6 -2.0326269572309553e+02  2.3271299846832454e+02  2.7442711030170454e+02
+    7  1.4300022426979604e+01 -8.0959802783845490e+01 -4.1226588339625141e+02
+    8  3.2858865805990142e+01 -2.1199692705942155e+01  1.0091081449262803e+02
+    9  2.1122712553325698e+01  1.5084944366414280e+01  8.7605507484381420e+01
+   10  1.3136999033009897e+02 -1.5218480112815018e+02 -4.7552579328976627e+01
+   11 -1.0661815520486129e+00  6.1243966623508861e-01 -1.2462619432216921e+00
+   12  7.7761085744513680e+00  3.1128572757481363e+00 -1.4745329169765931e+00
+   13  5.2674567689395169e-01 -2.4917750397088440e-01 -1.8723948847901425e-01
+   14 -1.3120520033096184e+00  4.0614121494992139e-01 -7.2914653857642009e-01
+   15  3.2867638550341521e-01  4.2750422476572436e-01 -7.8475645363096747e-01
+   16  1.1296204673281163e+02 -8.1834716679121783e+01 -2.9024712481379936e+02
+   17 -1.1375160211353307e+02  8.3851461680840046e+01  2.8944627578500337e+02
+   18  3.0738271486215951e-01  4.7275452050710545e+00 -7.8225407641446587e+00
+   19  2.0274564844173879e+00 -6.9333851990195527e-01  5.5367198587099775e+00
+   20 -2.8992094355377156e+00 -3.9662518102337199e+00  4.0716447585813889e+00
+   21 -1.6026765950606343e+01 -1.5883976653313633e+01  4.7256104141803178e+01
+   22 -2.5118526637643978e+01 -7.1302229387234384e+00 -3.6226155173665845e+01
+   23  4.0731190519921540e+01  2.3426593817372833e+01 -1.0527512159329465e+01
+   24  7.9759015134016398e+00 -4.4140032709414839e+01  2.3421942671485997e+01
+   25 -3.4663427794542088e+01  3.0656502790778966e+00 -2.8305771158233721e+01
+   26  2.6127821099004976e+01  4.0822834309892897e+01  4.2748874028091679e+00
+   27  1.1011058821774000e+01 -4.6436458847462333e+01  1.8878846579362040e+01
+   28 -4.0634772090200137e+01  1.5071357967752173e+01 -2.6829753899915300e+01
+   29  3.0014314791906596e+01  3.1359612633147766e+01  7.9297743740230970e+00
 ...
diff --git a/unittest/force-styles/tests/mol-pair-nm_cut_coul_table.yaml b/unittest/force-styles/tests/mol-pair-nm_cut_coul_table.yaml
index f53a664d2a..c6c13ec92a 100644
--- a/unittest/force-styles/tests/mol-pair-nm_cut_coul_table.yaml
+++ b/unittest/force-styles/tests/mol-pair-nm_cut_coul_table.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 17 Feb 2022
-date_generated: Fri Mar 18 22:17:35 2022
+lammps_version: 3 Nov 2022
+date_generated: Wed Nov 23 12:21:08 2022
 epsilon: 5e-12
 skip_tests: gpu
 prerequisites: ! |
@@ -39,72 +39,72 @@ extract: ! |
   mm 2
   cut_coul 0
 natoms: 29
-init_vdwl: 184.28678589160327
-init_coul: 225.82185134782813
+init_vdwl: 184.287044185624
+init_coul: 225.8218513478281
 init_stress: ! |2-
-   5.1535563668501300e+02  5.0058663228965906e+02  1.1159625416266908e+03 -1.8397465772983549e+02 -2.0220541814186075e+00  1.7544854959858193e+02
+   5.1535627685426095e+02  5.0058721803305957e+02  1.1159628411352805e+03 -1.8397448242108504e+02 -2.0224841677449517e+00  1.7544840137728934e+02
 init_forces: ! |2
-    1 -3.0654541322175968e+00  6.6615863677171617e+01  8.2943971924222254e+01
+    1 -3.0654576533494127e+00  6.6615850047892891e+01  8.2943972120581122e+01
     2  3.9068865513677615e+01  2.9455617099928201e+01 -4.7591020157569005e+01
-    3 -3.5280048398649157e+01 -9.6589707037291518e+01 -3.5074530567243464e+01
-    4 -6.6290079171346505e-01  1.7069544377339213e-01 -6.5698955820925042e-01
-    5 -7.3666014335594099e-01  3.1866598696678072e-01  8.0597176706748563e-01
-    6 -2.0569141450616158e+02  2.3627567585415383e+02  2.8443812919367736e+02
-    7  1.4533356899344014e+01 -8.2901362616912394e+01 -4.2411675492205256e+02
-    8  3.4572733596567637e+01 -2.2709011431274082e+01  1.0190201593114163e+02
-    9  2.1302136717273982e+01  1.5382115964517633e+01  8.8486497965632879e+01
-   10  1.3163065406656153e+02 -1.5255187717021275e+02 -4.7566872791707098e+01
-   11 -1.0673115707973471e+00  6.0655351752474329e-01 -1.2545987554013556e+00
-   12  7.7809586887870594e+00  3.1160399372388605e+00 -1.4701800924466619e+00
-   13  5.3014565234400191e-01 -2.5075128500262650e-01 -1.8692002168697544e-01
-   14 -1.3123790631110117e+00  4.0626403937555045e-01 -7.3662725812128549e-01
-   15  3.2883559728278194e-01  4.2874259749687393e-01 -7.8340316469885862e-01
-   16  1.1459556694004317e+02 -8.2820744612264363e+01 -2.9444590318663785e+02
-   17 -1.1537978278388316e+02  8.4825361961770099e+01  2.9365401989722858e+02
-   18  3.5910722977056597e-01  4.7762805084795117e+00 -7.8633666628226111e+00
-   19  1.9899942949153411e+00 -7.2139693846497077e-01  5.5216057638120377e+00
-   20 -2.9130806625761494e+00 -3.9872064081602967e+00  4.1253385233400710e+00
-   21 -1.5875836014985955e+01 -1.5889862643744696e+01  4.7172259002528357e+01
-   22 -2.5015660385936844e+01 -7.0704105161901349e+00 -3.6174325746867012e+01
-   23  4.0477625196492205e+01  2.3373135655738206e+01 -1.0495869916757165e+01
+    3 -3.5280084805342639e+01 -9.6589672461277360e+01 -3.5074511071513633e+01
+    4 -6.6290079171346505e-01  1.7069544377339210e-01 -6.5698955820925031e-01
+    5 -7.3666014335594110e-01  3.1866598696678072e-01  8.0597176706748597e-01
+    6 -2.0569141450616158e+02  2.3627567585415389e+02  2.8443812919367736e+02
+    7  1.4533356899344010e+01 -8.2901362616912380e+01 -4.2411675492205251e+02
+    8  3.4572733596567609e+01 -2.2709011431274096e+01  1.0190201593114163e+02
+    9  2.1302136717273982e+01  1.5382115964517647e+01  8.8486497965632879e+01
+   10  1.3163065513040453e+02 -1.5255187203307418e+02 -4.7566873159823480e+01
+   11 -1.0673115707973471e+00  6.0655351752474307e-01 -1.2545987554013558e+00
+   12  7.7810446236250250e+00  3.1161068656344568e+00 -1.4702446426831981e+00
+   13  5.3014565234400202e-01 -2.5075128500262667e-01 -1.8692002168697544e-01
+   14 -1.3123790631110113e+00  4.0626403937555039e-01 -7.3662725812128527e-01
+   15  3.2883559728278206e-01  4.2874259749687393e-01 -7.8340316469885873e-01
+   16  1.1459556939733203e+02 -8.2820736120124138e+01 -2.9444590301488040e+02
+   17 -1.1537978278388316e+02  8.4825361961770113e+01  2.9365401989722858e+02
+   18  3.5910722977056608e-01  4.7762805084795099e+00 -7.8633666628226058e+00
+   19  1.9899942949153395e+00 -7.2139693846497099e-01  5.5216057638120368e+00
+   20 -2.9130806625761498e+00 -3.9872064081602954e+00  4.1253385233400701e+00
+   21 -1.5875799608292471e+01 -1.5889897219758861e+01  4.7172239506798533e+01
+   22 -2.5015660385936840e+01 -7.0704105161901358e+00 -3.6174325746867005e+01
+   23  4.0477625196492198e+01  2.3373135655738203e+01 -1.0495869916757163e+01
    24  7.4996665312988062e+00 -4.3426856369883282e+01  2.2815324088130364e+01
    25 -3.3807149952465473e+01  2.9988014337987989e+00 -2.7577373212676150e+01
-   26  2.5746891183225689e+01  4.0174455514363842e+01  4.1505232593253609e+00
-   27  1.0861995864629581e+01 -4.6328821976580151e+01  1.8883010049856995e+01
-   28 -4.0470177594126923e+01  1.5020794116966732e+01 -2.6766825117758021e+01
-   29  2.9999322027766638e+01  3.1302945696716428e+01  7.8628937666919105e+00
-run_vdwl: 182.40255928657774
-run_coul: 225.80526621801556
+   26  2.5746891183225689e+01  4.0174455514363835e+01  4.1505232593253609e+00
+   27  1.0861909929791622e+01 -4.6328888904975756e+01  1.8883074600093536e+01
+   28 -4.0470177594126930e+01  1.5020794116966732e+01 -2.6766825117758025e+01
+   29  2.9999322027766638e+01  3.1302945696716428e+01  7.8628937666919114e+00
+run_vdwl: 182.40281753260578
+run_coul: 225.80526621917056
 run_stress: ! |2-
-   5.1384633450263470e+02  4.9870417152157029e+02  1.0966342229480442e+03 -1.8197323856665997e+02 -7.7104387031605370e-01  1.7333790492919763e+02
+   5.1384697454379841e+02  4.9870475719746798e+02  1.0966345223981718e+03 -1.8197306335846980e+02 -7.7147374345845032e-01  1.7333775678806884e+02
 run_forces: ! |2
-    1 -2.7683205204507280e+00  6.6449095490165703e+01  8.2247797711895885e+01
-    2  3.8702193821877493e+01  2.9212211419425969e+01 -4.7019604804325617e+01
-    3 -3.5243454585514591e+01 -9.6154953863738911e+01 -3.4936504643788560e+01
-    4 -6.5977687131041252e-01  1.7011085278366439e-01 -6.5635985341126124e-01
-    5 -7.3566505234358270e-01  3.2004653103552905e-01  8.0428307532511589e-01
-    6 -2.0326269614835340e+02  2.3271299913843555e+02  2.7442710822013873e+02
-    7  1.4300021996054623e+01 -8.0959802494991251e+01 -4.1226588541677728e+02
-    8  3.2858865265765651e+01 -2.1199693568720125e+01  1.0091081733429107e+02
-    9  2.1122714604067934e+01  1.5084943250328770e+01  8.7605509332947179e+01
-   10  1.3136998941143941e+02 -1.5218480590048722e+02 -4.7552579577409830e+01
-   11 -1.0661815608329375e+00  6.1244026211185132e-01 -1.2462619124968015e+00
-   12  7.7760233760077231e+00  3.1127902634122728e+00 -1.4744694804987457e+00
-   13  5.2674586924271427e-01 -2.4917758586878880e-01 -1.8723934835850795e-01
-   14 -1.3120523259791150e+00  4.0614108203397964e-01 -7.2914636677516875e-01
-   15  3.2867610981988737e-01  4.2750390948272482e-01 -7.8475586802253572e-01
-   16  1.1296204447867072e+02 -8.1834725270478103e+01 -2.9024712501702589e+02
-   17 -1.1375160235079549e+02  8.3851462518713276e+01  2.8944627514695969e+02
-   18  3.0738345014064944e-01  4.7275451584201162e+00 -7.8225421226147951e+00
-   19  2.0274544872239728e+00 -6.9334025263478072e-01  5.5367196067976767e+00
-   20 -2.8992075327228490e+00 -3.9662506277601803e+00  4.0716458277265861e+00
-   21 -1.6026802838192324e+01 -1.5883941405520059e+01  4.7256124362739875e+01
-   22 -2.5118529350290316e+01 -7.1302246487029537e+00 -3.6226156710291576e+01
-   23  4.0731193744183564e+01  2.3426594982025247e+01 -1.0527511305357223e+01
-   24  7.9759015601633747e+00 -4.4140032390736621e+01  2.3421941942737131e+01
-   25 -3.4663429593566200e+01  3.0656489475373521e+00 -2.8305771699474640e+01
-   26  2.6127823323620827e+01  4.0822835743219649e+01  4.2748889953069069e+00
-   27  1.1011144344413010e+01 -4.6436391929690870e+01  1.8878781879279799e+01
-   28 -4.0634774700271556e+01  1.5071357061734957e+01 -2.6829755168650092e+01
-   29  3.0014317587931910e+01  3.1359613328463354e+01  7.9297758591329561e+00
+    1 -2.7683239898506331e+00  6.6449081957468636e+01  8.2247797930661747e+01
+    2  3.8702193811582511e+01  2.9212211412571293e+01 -4.7019604791653393e+01
+    3 -3.5243491024333295e+01 -9.6154919393054271e+01 -3.4936485191359907e+01
+    4 -6.5977687168190458e-01  1.7011085284653316e-01 -6.5635985375283568e-01
+    5 -7.3566505234995705e-01  3.2004653083828444e-01  8.0428307567331736e-01
+    6 -2.0326269615165228e+02  2.3271299914190627e+02  2.7442710822226110e+02
+    7  1.4300021996095619e+01 -8.0959802495291143e+01 -4.1226588541635073e+02
+    8  3.2858865255384757e+01 -2.1199693557841638e+01  1.0091081733750200e+02
+    9  2.1122714603970017e+01  1.5084943250468159e+01  8.7605509333063679e+01
+   10  1.3136999050087155e+02 -1.5218480076049869e+02 -4.7552579958511345e+01
+   11 -1.0661815608470382e+00  6.1244026210440039e-01 -1.2462619124717631e+00
+   12  7.7761092701979475e+00  3.1128571473156490e+00 -1.4745340012267927e+00
+   13  5.2674586999352180e-01 -2.4917758618970665e-01 -1.8723934833596209e-01
+   14 -1.3120523262243908e+00  4.0614108204631622e-01 -7.2914636724809301e-01
+   15  3.2867610975969386e-01  4.2750391001876636e-01 -7.8475586778582129e-01
+   16  1.1296204694413225e+02 -8.1834716771070589e+01 -2.9024712485782527e+02
+   17 -1.1375160235744099e+02  8.3851462515852432e+01  2.8944627515943881e+02
+   18  3.0738344999939127e-01  4.7275451584991384e+00 -7.8225421226024254e+00
+   19  2.0274544872772347e+00 -6.9334025264774690e-01  5.5367196067971562e+00
+   20 -2.8992075326987843e+00 -3.9662506277824492e+00  4.0716458277284353e+00
+   21 -1.6026766454385204e+01 -1.5883975994889351e+01  4.7256104878610991e+01
+   22 -2.5118529354380893e+01 -7.1302246459886085e+00 -3.6226156710215299e+01
+   23  4.0731193763533284e+01  2.3426594998848003e+01 -1.0527511310640200e+01
+   24  7.9759015601568057e+00 -4.4140032390724294e+01  2.3421941942726932e+01
+   25 -3.4663429593560622e+01  3.0656489475121842e+00 -2.8305771699451558e+01
+   26  2.6127823323623851e+01  4.0822835743217404e+01  4.2748889953099694e+00
+   27  1.1011058517091254e+01 -4.6436458745736758e+01  1.8878846450788387e+01
+   28 -4.0634774705109990e+01  1.5071357074236101e+01 -2.6829755184229253e+01
+   29  3.0014317510846237e+01  3.1359613235965710e+01  7.9297758330981845e+00
 ...

From 419af0cf2833566a234dcdfd4a91d80714e507e8 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 10 Jan 2023 21:55:45 -0500
Subject: [PATCH 225/488] dead code removal

---
 src/COLLOID/pair_brownian.cpp             | 8 --------
 src/COLLOID/pair_brownian_poly.cpp        | 5 -----
 src/DIFFRACTION/fix_saed_vtk.cpp          | 6 ------
 src/EXTRA-COMPUTE/compute_basal_atom.cpp  | 1 -
 src/EXTRA-COMPUTE/compute_born_matrix.cpp | 2 --
 src/EXTRA-COMPUTE/compute_born_matrix.h   | 4 ++--
 6 files changed, 2 insertions(+), 24 deletions(-)

diff --git a/src/COLLOID/pair_brownian.cpp b/src/COLLOID/pair_brownian.cpp
index 12362dab6f..9680ed3fe0 100644
--- a/src/COLLOID/pair_brownian.cpp
+++ b/src/COLLOID/pair_brownian.cpp
@@ -92,7 +92,6 @@ void PairBrownian::compute(int eflag, int vflag)
   double prethermostat;
   double xl[3], a_sq, a_sh, a_pu, Fbmag;
   double p1[3], p2[3], p3[3];
-  int overlaps = 0;
 
   // This section of code adjusts R0/RT0/RS0 if necessary due to changes
   // in the volume fraction as a result of fix deform or moving walls
@@ -187,10 +186,6 @@ void PairBrownian::compute(int eflag, int vflag)
 
         h_sep = r - 2.0 * radi;
 
-        // check for overlaps
-
-        if (h_sep < 0.0) overlaps++;
-
         // if less than minimum gap, use minimum gap instead
 
         if (r < cut_inner[itype][jtype]) h_sep = cut_inner[itype][jtype] - 2.0 * radi;
@@ -336,9 +331,6 @@ void PairBrownian::compute(int eflag, int vflag)
     }
   }
 
-  int print_overlaps = 0;
-  if (print_overlaps && overlaps) printf("Number of overlaps=%d\n", overlaps);
-
   if (vflag_fdotr) virial_fdotr_compute();
 }
 
diff --git a/src/COLLOID/pair_brownian_poly.cpp b/src/COLLOID/pair_brownian_poly.cpp
index d24a65a821..f50efac258 100644
--- a/src/COLLOID/pair_brownian_poly.cpp
+++ b/src/COLLOID/pair_brownian_poly.cpp
@@ -72,7 +72,6 @@ void PairBrownianPoly::compute(int eflag, int vflag)
   int nlocal = atom->nlocal;
 
   double vxmu2f = force->vxmu2f;
-  int overlaps = 0;
   double randr;
   double prethermostat;
   double xl[3],a_sq,a_sh,a_pu,Fbmag;
@@ -176,10 +175,6 @@ void PairBrownianPoly::compute(int eflag, int vflag)
 
         h_sep = r - radi-radj;
 
-        // check for overlaps
-
-        if (h_sep < 0.0) overlaps++;
-
         // if less than minimum gap, use minimum gap instead
 
         if (r < cut_inner[itype][jtype])
diff --git a/src/DIFFRACTION/fix_saed_vtk.cpp b/src/DIFFRACTION/fix_saed_vtk.cpp
index 45b2db9743..34f4a0009e 100644
--- a/src/DIFFRACTION/fix_saed_vtk.cpp
+++ b/src/DIFFRACTION/fix_saed_vtk.cpp
@@ -407,7 +407,6 @@ void FixSAEDVTK::invoke_vector(bigint ntimestep)
 
     // Finding the intersection of the reciprical space and Ewald sphere
     int NROW1 = 0;
-    int NROW2 = 0;
     double dinv2 = 0.0;
     double r = 0.0;
     double K[3];
@@ -425,11 +424,9 @@ void FixSAEDVTK::invoke_vector(bigint ntimestep)
               fprintf(fp,"%g\n",vector_total[NROW1]/norm);
               fflush(fp);
               NROW1++;
-              NROW2++;
             } else {
               fprintf(fp,"%d\n",-1);
               fflush(fp);
-              NROW2++;
             }
           }
         }
@@ -449,17 +446,14 @@ void FixSAEDVTK::invoke_vector(bigint ntimestep)
               if  ( (r >  (R_Ewald - dR_Ewald) ) && (r < (R_Ewald + dR_Ewald) )) {
                 fprintf(fp,"%g\n",vector_total[NROW1]/norm);
                 fflush(fp);
-                NROW2++;
                 NROW1++;
               } else {
                 fprintf(fp,"%d\n",-1);
                 fflush(fp);
-                NROW2++;
               }
             } else {
               fprintf(fp,"%d\n",-1);
               fflush(fp);
-              NROW2++;
             }
           }
         }
diff --git a/src/EXTRA-COMPUTE/compute_basal_atom.cpp b/src/EXTRA-COMPUTE/compute_basal_atom.cpp
index 7b2e7b0770..8323f74686 100644
--- a/src/EXTRA-COMPUTE/compute_basal_atom.cpp
+++ b/src/EXTRA-COMPUTE/compute_basal_atom.cpp
@@ -31,7 +31,6 @@
 #include "update.h"
 
 #include <cmath>
-#include <cstring>
 
 using namespace LAMMPS_NS;
 
diff --git a/src/EXTRA-COMPUTE/compute_born_matrix.cpp b/src/EXTRA-COMPUTE/compute_born_matrix.cpp
index 7a1d765e40..7028cd87f5 100644
--- a/src/EXTRA-COMPUTE/compute_born_matrix.cpp
+++ b/src/EXTRA-COMPUTE/compute_born_matrix.cpp
@@ -33,10 +33,8 @@
 #include "modify.h"
 #include "molecule.h"
 #include "neigh_list.h"
-#include "neigh_request.h"
 #include "neighbor.h"
 #include "pair.h"
-#include "universe.h"
 #include "update.h"
 
 #include <cmath>
diff --git a/src/EXTRA-COMPUTE/compute_born_matrix.h b/src/EXTRA-COMPUTE/compute_born_matrix.h
index 27b88caaba..d3872cab7c 100644
--- a/src/EXTRA-COMPUTE/compute_born_matrix.h
+++ b/src/EXTRA-COMPUTE/compute_born_matrix.h
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains

From 8b1f92fabddda1441c52806e9a1eae47401e01ba Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 10 Jan 2023 20:50:04 -0500
Subject: [PATCH 226/488] better error handling when reading table files

---
 src/MOLECULE/angle_table.cpp    | 5 ++++-
 src/MOLECULE/bond_table.cpp     | 5 ++++-
 src/MOLECULE/dihedral_table.cpp | 7 ++++---
 3 files changed, 12 insertions(+), 5 deletions(-)

diff --git a/src/MOLECULE/angle_table.cpp b/src/MOLECULE/angle_table.cpp
index c3959dc898..903f275620 100644
--- a/src/MOLECULE/angle_table.cpp
+++ b/src/MOLECULE/angle_table.cpp
@@ -389,7 +389,7 @@ void AngleTable::read_table(Table *tb, char *file, char *keyword)
 
   char *line = reader.find_section_start(keyword);
 
-  if (!line) { error->one(FLERR, "Did not find keyword in table file"); }
+  if (!line) error->one(FLERR, "Did not find keyword {} in table file", keyword);
 
   // read args on 2nd line of section
   // allocate table arrays for file values
@@ -405,6 +405,9 @@ void AngleTable::read_table(Table *tb, char *file, char *keyword)
   reader.skip_line();
   for (int i = 0; i < tb->ninput; i++) {
     line = reader.next_line();
+    if (!line)
+      error->one(FLERR, "Data missing when parsing angle table '{}' line {} of {}.", keyword, i + 1,
+                 tb->ninput);
     try {
       ValueTokenizer values(line);
       values.next_int();
diff --git a/src/MOLECULE/bond_table.cpp b/src/MOLECULE/bond_table.cpp
index 7af08a4a08..29375d0e5a 100644
--- a/src/MOLECULE/bond_table.cpp
+++ b/src/MOLECULE/bond_table.cpp
@@ -312,7 +312,7 @@ void BondTable::read_table(Table *tb, char *file, char *keyword)
 
   char *line = reader.find_section_start(keyword);
 
-  if (!line) { error->one(FLERR, "Did not find keyword in table file"); }
+  if (!line) error->one(FLERR, "Did not find keyword {} in table file", keyword);
 
   // read args on 2nd line of section
   // allocate table arrays for file values
@@ -330,6 +330,9 @@ void BondTable::read_table(Table *tb, char *file, char *keyword)
   reader.skip_line();
   for (int i = 0; i < tb->ninput; i++) {
     line = reader.next_line();
+    if (!line)
+      error->one(FLERR, "Data missing when parsing bond table '{}' line {} of {}.", keyword, i + 1,
+                 tb->ninput);
     try {
       ValueTokenizer values(line);
       values.next_int();
diff --git a/src/MOLECULE/dihedral_table.cpp b/src/MOLECULE/dihedral_table.cpp
index a0b895ab1a..f2f63c42af 100644
--- a/src/MOLECULE/dihedral_table.cpp
+++ b/src/MOLECULE/dihedral_table.cpp
@@ -1004,9 +1004,7 @@ void DihedralTable::read_table(Table *tb, char *file, char *keyword)
 
   char * line = reader.find_section_start(keyword);
 
-  if (!line) {
-    error->one(FLERR,"Did not find keyword in table file");
-  }
+  if (!line) error->one(FLERR,"Did not find keyword {} in table file", keyword);
 
   // read args on 2nd line of section
   // allocate table arrays for file values
@@ -1021,6 +1019,9 @@ void DihedralTable::read_table(Table *tb, char *file, char *keyword)
 
   for (int i = 0; i < tb->ninput; i++) {
     line = reader.next_line();
+    if (!line)
+      error->one(FLERR, "Data missing when parsing dihedral table '{}' line {} of {}.",
+                 keyword, i + 1, tb->ninput);
     try {
       ValueTokenizer values(line);
       if (tb->f_unspecified) {

From 71b1d6036394602520c3a784d2c2b5873f9b83f3 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 10 Jan 2023 20:50:40 -0500
Subject: [PATCH 227/488] bugfix for gaussian bond/angle styles to avoid
 premature truncation of potential

---
 src/EXTRA-MOLECULE/angle_gaussian.cpp         |   8 +-
 src/EXTRA-MOLECULE/bond_gaussian.cpp          |   9 +-
 .../force-styles/tests/bond-gaussian.yaml     | 115 +++++++++---------
 3 files changed, 68 insertions(+), 64 deletions(-)

diff --git a/src/EXTRA-MOLECULE/angle_gaussian.cpp b/src/EXTRA-MOLECULE/angle_gaussian.cpp
index 54c2aa1880..64bc037238 100644
--- a/src/EXTRA-MOLECULE/angle_gaussian.cpp
+++ b/src/EXTRA-MOLECULE/angle_gaussian.cpp
@@ -29,7 +29,7 @@ using namespace LAMMPS_NS;
 using namespace MathConst;
 
 #define SMAL 0.001
-#define SMALL 1.0e-8
+#define SMALL 2.0e-308
 
 /* ---------------------------------------------------------------------- */
 
@@ -123,13 +123,15 @@ void AngleGaussian::compute(int eflag, int vflag)
     for (int i = 0; i < nterms[type]; i++) {
       dtheta = theta - theta0[type][i];
       prefactor = (alpha[type][i] / (width[type][i] * sqrt(MY_PI2)));
-      exponent = -2 * dtheta * dtheta / (width[type][i] * width[type][i]);
+      exponent = -2.0 * dtheta * dtheta / (width[type][i] * width[type][i]);
       g_i = prefactor * exp(exponent);
       sum_g_i += g_i;
       sum_numerator += g_i * dtheta / (width[type][i] * width[type][i]);
     }
 
-    if (sum_g_i < SMALL) sum_g_i = SMALL;
+    // avoid overflow
+    if (sum_g_i < sum_numerator * SMALL) sum_g_i = sum_numerator * SMALL;
+
     if (eflag) eangle = -(force->boltz * angle_temperature[type]) * log(sum_g_i);
 
     // I should check about the sign of this expression
diff --git a/src/EXTRA-MOLECULE/bond_gaussian.cpp b/src/EXTRA-MOLECULE/bond_gaussian.cpp
index 76637dbd88..e32568fabd 100644
--- a/src/EXTRA-MOLECULE/bond_gaussian.cpp
+++ b/src/EXTRA-MOLECULE/bond_gaussian.cpp
@@ -27,7 +27,7 @@
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
-#define SMALL 1.0e-10
+#define SMALL 2.0e-308
 
 /* ---------------------------------------------------------------------- */
 
@@ -92,15 +92,16 @@ void BondGaussian::compute(int eflag, int vflag)
     for (int i = 0; i < nterms[type]; i++) {
       dr = r - r0[type][i];
       prefactor = (alpha[type][i] / (width[type][i] * sqrt(MY_PI2)));
-      exponent = -2 * dr * dr / (width[type][i] * width[type][i]);
+      exponent = -2.0 * dr * dr / (width[type][i] * width[type][i]);
       g_i = prefactor * exp(exponent);
       sum_g_i += g_i;
       sum_numerator += g_i * dr / (width[type][i] * width[type][i]);
     }
 
-    // force & energy
-    if (sum_g_i < SMALL) sum_g_i = SMALL;
+    // avoid overflow
+    if (sum_g_i < sum_numerator * SMALL) sum_g_i = sum_numerator * SMALL;
 
+    // force & energy
     if (r > 0.0)
       fbond = -4.0 * (force->boltz * bond_temperature[type]) * (sum_numerator / sum_g_i) / r;
     else
diff --git a/unittest/force-styles/tests/bond-gaussian.yaml b/unittest/force-styles/tests/bond-gaussian.yaml
index e6e259b32a..c683e75acf 100644
--- a/unittest/force-styles/tests/bond-gaussian.yaml
+++ b/unittest/force-styles/tests/bond-gaussian.yaml
@@ -1,6 +1,7 @@
 ---
-lammps_version: 17 Feb 2022
-date_generated: Fri Mar 18 22:17:50 2022
+lammps_version: 23 Jun 2022
+tags: generated
+date_generated: Tue Jan 10 20:42:21 2023
 epsilon: 1e-12
 skip_tests:
 prerequisites: ! |
@@ -19,70 +20,70 @@ bond_coeff: ! |
 equilibrium: 5 1.45 1.37 1.61 2.45 2.85
 extract: ! ""
 natoms: 29
-init_energy: 194.9780382216324
-init_stress: ! |-
-  -2.4024989684355553e+01 -3.8521513996632500e+01 -1.0851224048428129e+01  1.2562604359180053e+01  1.3677283516797356e+01  4.3206731051245653e+00
+init_energy: 4638.6541482649545
+init_stress: ! |2-
+   1.8359565872923367e+03  1.1685750963854580e+03  2.2772768476286187e+03  9.0129794950892881e+02  4.5431504423505157e+02  5.8087298633263757e+01
 init_forces: ! |2
-    1 -1.7791337913398690e+00 -5.2745532425491986e+00 -1.9333096530222391e+00
-    2 7.8999913149794128e-293 6.5010830500033665e-293 -9.2980646648301405e-293
+    1 -2.6166538657523114e+02 -2.1914087860149658e+02  3.0394540432772982e+02
+    2  2.5988625278389128e+02  2.1386632535894739e+02 -3.0587871398075208e+02
     3  2.4197086198752562e+01 -1.2911571268065043e+01 -1.2153319969868038e+01
     4 -3.5002110421521651e+00  9.8124800657318079e-01 -2.4834895420880554e+00
     5 -8.7934593181833831e-01 -1.3513167937313169e+00  4.4900533574430685e+00
-    6 -1.9224405194016612e+01  1.9525383982308810e+01  1.1251608936919853e+01
-    7 2.6580140740726381e-131 -1.3633763941647238e-130 -6.8018769495047054e-130
-    8  1.4462104594211977e+00 -1.2568711136582216e+00  7.3991622652588918e-01
-    9 1.2099652614352605e-300 1.3032068217192395e-300 5.3545155818429412e-300
+    6 -3.1076039081690663e+01  8.0316024755627467e+01  3.1453576435533836e+02
+    7  1.1851633887674051e+01 -6.0790640773318657e+01 -3.0328415541841849e+02
+    8 -9.7268051920198786e+01 -1.0757818812527627e+02 -4.3610490313202450e+02
+    9  9.8714262379619981e+01  1.0632131701161805e+02  4.3684481935855041e+02
    10  1.8282673669124623e+01 -6.7893037436650294e-01  1.0475143579619905e+01
    11 -9.5181855408160265e-01 -2.3577388099405021e+00 -3.8685744266264179e+00
    12 -1.1761121482537199e+01 -1.1840691118605761e+01  8.9587696830512531e+00
    13  3.9348879648968196e+00 -1.5566010373601853e+00 -7.3956496855403397e-02
    14 -1.5580348688551586e+00  3.1703943744370217e-01 -4.0404862787928506e+00
    15 -1.0483110905921594e-01  4.0280962447539723e+00  1.4354708657826634e+00
-   16 -8.1019563183350432e+00  1.2376506087197068e+01 -1.2797826282089627e+01
-   17 -9.6845722000297944e-125 6.7536031200741501e-125 2.5693469616608658e-124
-   18 5.0042083741224387e-291 3.2014176819490257e-291 6.0624670892900674e-291
-   19 -5.0042167517970120e-291 -3.2014265949545701e-291 -6.0624614384187022e-291
-   20 8.3776745733654894e-297 8.9130055442585484e-297 -5.6508713648842736e-297
-   21 5.0373663727594610e-296 1.1676684296048456e-296 8.1823232295641435e-296
-   22 -5.1857245273845906e-296 -1.2567112623130275e-296 -8.1358238807042024e-296
-   23 1.4835815462512912e-297 8.9042832708182009e-298 -4.6499348859940937e-298
-   24 6.5124799547612842e-295 -1.0579059065054233e-295 5.4786730014873485e-295
-   25 -6.5176382072810523e-295 1.0492453069148130e-295 -5.4792561056911984e-295
-   26 5.1582525197680877e-298 8.6605995906103569e-298 5.8310420384964103e-299
-   27 -1.5677247388593395e-295 -1.8232011058192963e-295 -3.8038051984576450e-296
-   28 -3.2483754529644398e-299 1.3960035208884715e-299 -2.1978823514938368e-299
-   29 1.5680495764046360e-295 1.8230615054672073e-295 3.8060030808091389e-296
-run_energy: 194.9688901668597
-run_stress: ! |-
-  -2.4084235648269384e+01 -3.8596877573973650e+01 -1.0971337511117875e+01  1.2627485208541385e+01  1.3589007837800324e+01  4.4518443361436777e+00
+   16  9.5774980977037984e+01 -6.0062791522626100e+01 -2.8838655412045694e+02
+   17 -1.0387693729537303e+02  7.2439297609823171e+01  2.7558872783836733e+02
+   18 -1.7290589161548496e+01 -1.3179016873564919e+02  5.1586854877010114e+02
+   19 -2.6734331696703003e+02 -1.7103176128697325e+02 -3.2387856688053216e+02
+   20  2.8463390612857853e+02  3.0282193002262244e+02 -1.9198998188956895e+02
+   21 -1.3595471277589198e+02 -1.6879175531311859e+02  5.0125731248385966e+02
+   22 -2.4366036541914886e+02 -5.9048783595141884e+01 -3.8227595956741493e+02
+   23  3.7961507819504084e+02  2.2784053890826047e+02 -1.1898135291644472e+02
+   24  1.1246873070738241e+02 -4.4920523111996721e+02  2.6503426336875481e+02
+   25 -3.4676635177604459e+02  5.5824357785083230e+01 -2.9151996318153743e+02
+   26  2.3429762106866218e+02  3.9338087333488397e+02  2.6485699812782624e+01
+   27  6.4413473322621542e+01 -4.9624245043025996e+02  1.7125457908457409e+02
+   28 -3.5866433728099020e+02  1.5413756350253817e+02 -2.4267577083822729e+02
+   29  2.9425086395836865e+02  3.4210488692772179e+02  7.1421191753653204e+01
+run_energy: 4618.705952125554
+run_stress: ! |2-
+   1.8397902589595653e+03  1.1724487863122602e+03  2.2782759319716897e+03  9.0366417527896033e+02  4.5574598799336053e+02  5.9672689485998390e+01
 run_forces: ! |2
-    1 -1.7800915383536471e+00 -5.2662174638478936e+00 -1.9311810441446928e+00
-    2 9.1200716389742962e-293 7.5205784896271243e-293 -1.0695855329374170e-292
-    3  2.4188774318819682e+01 -1.2910730800434983e+01 -1.2139174094227805e+01
-    4 -3.4905807721708837e+00  9.7423802985974728e-01 -2.4827066691937869e+00
-    5 -8.7826414385513407e-01 -1.3507945719900971e+00  4.4847167409249762e+00
-    6 -1.9198711248640532e+01  1.9501343007070176e+01  1.1259539605043198e+01
-    7 4.0781500460380220e-131 -2.0934766207882755e-130 -1.0411772151605081e-129
-    8  1.4035232720380466e+00 -1.2181526258990241e+00  7.2552718656771575e-01
-    9 1.4877356608185432e-300 1.5947265521745610e-300 6.5759628249586203e-300
-   10  1.8340705485218969e+01 -7.9602516938863732e-01  1.0533434146468263e+01
-   11 -9.4713695434855716e-01 -2.3455928036230933e+00 -3.8477133980837270e+00
-   12 -1.1753841378581289e+01 -1.1839528950721563e+01  8.9356024501072664e+00
-   13  3.9289793641831325e+00 -1.5460483921060724e+00 -7.3078087497547045e-02
-   14 -1.5515717239320088e+00  3.1019421574866657e-01 -4.0233193667488729e+00
-   15 -1.1312732638809736e-01  4.0290637402465492e+00  1.4439547691915919e+00
-   16 -8.1486573539896803e+00  1.2458251785086224e+01 -1.2885602238406578e+01
-   17 -8.5522515805489358e-125 5.9749160301406998e-125 2.2702237597406565e-124
-   18 2.5382954259673697e-291 1.6282298856292719e-291 3.0672317979786876e-291
-   19 -2.5383561239391082e-291 -1.6282944740463789e-291 -3.0671910793881731e-291
-   20 6.0697971738423079e-296 6.4588417107197222e-296 -4.0718590514496707e-296
-   21 3.1636825215784415e-296 7.4502521705718285e-297 5.0914419661316058e-296
-   22 -3.2413538119513539e-296 -7.9143971383319095e-297 -5.0672219270657353e-296
-   23 7.7671290372912634e-298 4.6414496776008138e-298 -2.4220039065870281e-298
-   24 1.1528889554480086e-295 -1.8584672369333140e-296 9.7061626349018667e-296
-   25 -1.1544439355951613e-295 1.8323577266329387e-296 -9.7079719071127095e-296
-   26 1.5549801471527681e-298 2.6109510300375245e-298 1.8092722108425850e-299
-   27 -1.0502291554946705e-295 -1.2226612584790533e-295 -2.5738911540368265e-296
-   28 -1.8342692926757559e-299 7.8715078988712594e-300 -1.2385711775450889e-299
-   29 1.0504125824239381e-295 1.2225825434000646e-295 2.5751297252143716e-296
+    1 -2.6123247146110606e+02 -2.1919307263372883e+02  3.0237555508171170e+02
+    2  2.5946481985769248e+02  2.1395800468042034e+02 -3.0429922592566089e+02
+    3  2.4104808395110172e+01 -1.2865854073142392e+01 -1.2083882913387207e+01
+    4 -3.4905809559903060e+00  9.7423804418107429e-01 -2.4827069981835161e+00
+    5 -8.7826407777385485e-01 -1.3507948021059526e+00  4.4847171151687837e+00
+    6 -3.1019740486745086e+01  8.0315470917380424e+01  3.1385270827879697e+02
+    7  1.1855512952124167e+01 -6.0859047439602143e+01 -3.0267942216207678e+02
+    8 -9.7139239668224732e+01 -1.0689115264867354e+02 -4.3492337910287688e+02
+    9  9.8566534070284817e+01  1.0565669621976006e+02  4.3567718006870649e+02
+   10  1.8332862345492853e+01 -7.7546447474524260e-01  1.0479498854248916e+01
+   11 -9.4713700870724160e-01 -2.3455930111707550e+00 -3.8477135785159731e+00
+   12 -1.1753839309353248e+01 -1.1839526860590677e+01  8.9356008317611710e+00
+   13  3.9289793641852362e+00 -1.5460483921084245e+00 -7.3078087496756511e-02
+   14 -1.5515717239340792e+00  3.1019421574772799e-01 -4.0233193667504690e+00
+   15 -1.1312732638930625e-01  4.0290637402491614e+00  1.4439547691937924e+00
+   16  9.5584985328403420e+01 -6.0034377008082046e+01 -2.8814471939578698e+02
+   17 -1.0371253029506924e+02  7.2457263526211193e+01  2.7530823253114755e+02
+   18 -1.6734173006461219e+01 -1.3081888486925550e+02  5.1373496074962804e+02
+   19 -2.6689091522155491e+02 -1.7109178558868115e+02 -3.2299073527643651e+02
+   20  2.8362508822801612e+02  3.0191067045793665e+02 -1.9074422547319156e+02
+   21 -1.3584009311603779e+02 -1.6741847021957338e+02  4.9993505971275158e+02
+   22 -2.4342958636297089e+02 -5.9309435913166546e+01 -3.8123078015208006e+02
+   23  3.7926967947900869e+02  2.2672790613273992e+02 -1.1870427956067151e+02
+   24  1.1263526323552287e+02 -4.4826736307529882e+02  2.6440276469069875e+02
+   25 -3.4626849198042515e+02  5.5368312528579615e+01 -2.9134479497708327e+02
+   26  2.3363322874490228e+02  3.9289905054671920e+02  2.6942030286384533e+01
+   27  6.4905554146281361e+01 -4.9580198077236491e+02  1.7016719858461872e+02
+   28 -3.5803172302507875e+02  1.5409360889763499e+02 -2.4188045098816568e+02
+   29  2.9312616887879739e+02  3.4170837187472995e+02  7.1713252403546960e+01
 ...

From 0380f9d85453e2b87a1b3a03d4e9e1ddd44f7172 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 10 Jan 2023 20:51:12 -0500
Subject: [PATCH 228/488] consistently prefix deep_copy() with Kokkos::

---
 src/KOKKOS/fix_acks2_reaxff_kokkos.cpp  |  2 +-
 src/KOKKOS/fix_neigh_history_kokkos.cpp |  4 ++--
 src/KOKKOS/fix_shardlow_kokkos.cpp      |  6 +++---
 src/KOKKOS/nbin_kokkos.cpp              |  4 ++--
 src/KOKKOS/nbin_ssa_kokkos.cpp          | 24 ++++++++++++------------
 src/KOKKOS/npair_ssa_kokkos.cpp         |  4 ++--
 6 files changed, 22 insertions(+), 22 deletions(-)

diff --git a/src/KOKKOS/fix_acks2_reaxff_kokkos.cpp b/src/KOKKOS/fix_acks2_reaxff_kokkos.cpp
index 8fa352c03d..3f58f28751 100644
--- a/src/KOKKOS/fix_acks2_reaxff_kokkos.cpp
+++ b/src/KOKKOS/fix_acks2_reaxff_kokkos.cpp
@@ -1238,7 +1238,7 @@ int FixACKS2ReaxFFKokkos<DeviceType>::bicgstab_solve()
   rnorm = sqrt(norm_sqr);
 
   if (bnorm == 0.0 ) bnorm = 1.0;
-  deep_copy(d_r_hat,d_r);
+  Kokkos::deep_copy(d_r_hat,d_r);
   omega = 1.0;
   rho = 1.0;
 
diff --git a/src/KOKKOS/fix_neigh_history_kokkos.cpp b/src/KOKKOS/fix_neigh_history_kokkos.cpp
index 4837148ee0..f367bf5903 100644
--- a/src/KOKKOS/fix_neigh_history_kokkos.cpp
+++ b/src/KOKKOS/fix_neigh_history_kokkos.cpp
@@ -96,12 +96,12 @@ void FixNeighHistoryKokkos<DeviceType>::pre_exchange()
     Kokkos::parallel_for(nlocal_neigh,zero);
 
     h_resize() = 0;
-    deep_copy(d_resize, h_resize);
+    Kokkos::deep_copy(d_resize, h_resize);
 
     FixNeighHistoryKokkosPreExchangeFunctor<DeviceType> f(this);
     Kokkos::parallel_for(nlocal_neigh,f);
 
-    deep_copy(h_resize, d_resize);
+    Kokkos::deep_copy(h_resize, d_resize);
     if (h_resize() > 0) {
       maxpartner += 8;
       memoryKK->grow_kokkos(k_partner,partner,atom->nmax,maxpartner,"neighbor_history:partner");
diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp
index 035a2ffbb8..cfa7792b6f 100644
--- a/src/KOKKOS/fix_shardlow_kokkos.cpp
+++ b/src/KOKKOS/fix_shardlow_kokkos.cpp
@@ -596,7 +596,7 @@ void FixShardlowKokkos<DeviceType>::initial_integrate(int /*vflag*/)
     for (int i = 0; i < maxWorkItemCt; ++i) {
       es_genNextParallelState(serial_rand_state, h_rand_state(i));
     }
-    deep_copy(d_rand_state,h_rand_state);
+    Kokkos::deep_copy(d_rand_state,h_rand_state);
 
     maxRNG = maxWorkItemCt;
   }
@@ -606,8 +606,8 @@ void FixShardlowKokkos<DeviceType>::initial_integrate(int /*vflag*/)
     for (int j = 0; j < 3; ++j)
       h_counters(i,j) = 0;
   for (int i = 0; i < 32; ++i) h_hist[i] = 0;
-  deep_copy(d_counters, h_counters);
-  deep_copy(d_hist, h_hist);
+  Kokkos::deep_copy(d_counters, h_counters);
+  Kokkos::deep_copy(d_hist, h_hist);
 #endif
 
   //theta_ij_inv = 1.0/k_pairDPD->temperature; // independent of i,j
diff --git a/src/KOKKOS/nbin_kokkos.cpp b/src/KOKKOS/nbin_kokkos.cpp
index 64d67285b6..ed81cfefc2 100644
--- a/src/KOKKOS/nbin_kokkos.cpp
+++ b/src/KOKKOS/nbin_kokkos.cpp
@@ -91,7 +91,7 @@ void NBinKokkos<DeviceType>::bin_atoms()
 
   while (h_resize() > 0) {
     h_resize() = 0;
-    deep_copy(d_resize, h_resize);
+    Kokkos::deep_copy(d_resize, h_resize);
 
     MemsetZeroFunctor<DeviceType> f_zero;
     f_zero.ptr = (void*) k_bincount.view<DeviceType>().data();
@@ -107,7 +107,7 @@ void NBinKokkos<DeviceType>::bin_atoms()
 
     Kokkos::parallel_for(atom->nlocal+atom->nghost, f);
 
-    deep_copy(h_resize, d_resize);
+    Kokkos::deep_copy(h_resize, d_resize);
     if (h_resize()) {
 
       atoms_per_bin += 16;
diff --git a/src/KOKKOS/nbin_ssa_kokkos.cpp b/src/KOKKOS/nbin_ssa_kokkos.cpp
index 3395386edb..9a56ac9f8b 100644
--- a/src/KOKKOS/nbin_ssa_kokkos.cpp
+++ b/src/KOKKOS/nbin_ssa_kokkos.cpp
@@ -82,12 +82,12 @@ void NBinSSAKokkos<DeviceType>::bin_atoms_setup(int /*nall*/)
   h_lbinxhi() = 0; // Safe to = mbinx - stencil->sx - 1
   h_lbinyhi() = 0; // Safe to = mbiny - stencil->sy - 1
   h_lbinzhi() = 0; // Safe to = mbinz - stencil->sz - 1
-  deep_copy(d_lbinxlo, h_lbinxlo);
-  deep_copy(d_lbinylo, h_lbinylo);
-  deep_copy(d_lbinzlo, h_lbinzlo);
-  deep_copy(d_lbinxhi, h_lbinxhi);
-  deep_copy(d_lbinyhi, h_lbinyhi);
-  deep_copy(d_lbinzhi, h_lbinzhi);
+  Kokkos::deep_copy(d_lbinxlo, h_lbinxlo);
+  Kokkos::deep_copy(d_lbinylo, h_lbinylo);
+  Kokkos::deep_copy(d_lbinzlo, h_lbinzlo);
+  Kokkos::deep_copy(d_lbinxhi, h_lbinxhi);
+  Kokkos::deep_copy(d_lbinyhi, h_lbinyhi);
+  Kokkos::deep_copy(d_lbinzhi, h_lbinzhi);
 }
 
 /* ----------------------------------------------------------------------
@@ -128,12 +128,12 @@ void NBinSSAKokkos<DeviceType>::bin_atoms()
     NPairSSAKokkosBinIDAtomsFunctor<DeviceType> f(*this);
     Kokkos::parallel_reduce(nlocal, f, atoms_per_bin);
   }
-  deep_copy(h_lbinxlo, d_lbinxlo);
-  deep_copy(h_lbinylo, d_lbinylo);
-  deep_copy(h_lbinzlo, d_lbinzlo);
-  deep_copy(h_lbinxhi, d_lbinxhi);
-  deep_copy(h_lbinyhi, d_lbinyhi);
-  deep_copy(h_lbinzhi, d_lbinzhi);
+  Kokkos::deep_copy(h_lbinxlo, d_lbinxlo);
+  Kokkos::deep_copy(h_lbinylo, d_lbinylo);
+  Kokkos::deep_copy(h_lbinzlo, d_lbinzlo);
+  Kokkos::deep_copy(h_lbinxhi, d_lbinxhi);
+  Kokkos::deep_copy(h_lbinyhi, d_lbinyhi);
+  Kokkos::deep_copy(h_lbinzhi, d_lbinzhi);
 
   // find each ghost's binID (AIR number)
   {
diff --git a/src/KOKKOS/npair_ssa_kokkos.cpp b/src/KOKKOS/npair_ssa_kokkos.cpp
index 7c7f0280fd..f380cd73df 100644
--- a/src/KOKKOS/npair_ssa_kokkos.cpp
+++ b/src/KOKKOS/npair_ssa_kokkos.cpp
@@ -490,10 +490,10 @@ fprintf(stdout, "tota%03d total %3d could use %6d inums, expected %6d inums. inu
       h_ssa_gitemLen(ssa_gphaseCt-1,h_ssa_gphaseLen(ssa_gphaseCt-1)-1) - data.neigh_list.inum;
     firstTry = false;
 
-    deep_copy(data.h_resize, data.resize);
+    Kokkos::deep_copy(data.h_resize, data.resize);
 
     if (data.h_resize()) {
-      deep_copy(data.h_new_maxneighs, data.new_maxneighs);
+      Kokkos::deep_copy(data.h_new_maxneighs, data.new_maxneighs);
       list->maxneighs = data.h_new_maxneighs() * 1.2;
       list->d_neighbors = typename ArrayTypes<DeviceType>::t_neighbors_2d("neighbors", list->d_neighbors.extent(0), list->maxneighs);
       data.neigh_list.d_neighbors = list->d_neighbors;

From d95c8911a3ff732d9ce1d3c926cd82043c11eed9 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 10 Jan 2023 20:51:25 -0500
Subject: [PATCH 229/488] tweak intel compiler settings

---
 src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi | 4 ++--
 src/MAKE/OPTIONS/Makefile.intel_cpu_mpich    | 4 ++--
 src/MAKE/OPTIONS/Makefile.intel_cpu_openmpi  | 4 ++--
 3 files changed, 6 insertions(+), 6 deletions(-)

diff --git a/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi b/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi
index 0371078bd2..ae0bed3dd3 100644
--- a/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi
+++ b/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi
@@ -6,7 +6,7 @@ SHELL = /bin/sh
 # compiler/linker settings
 # specify flags and libraries needed for your compiler
 
-CC =		mpiicpc -std=c++11
+CC =		mpiicpc -std=c++11 -diag-disable=10441 -diag-disable=2196
 OPTFLAGS =      -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits \
                 -qopt-zmm-usage=high
 CCFLAGS =	-qopenmp -qno-offload -ansi-alias -restrict \
@@ -15,7 +15,7 @@ CCFLAGS =	-qopenmp -qno-offload -ansi-alias -restrict \
 SHFLAGS =	-fPIC
 DEPFLAGS =	-M
 
-LINK =		mpiicpc -std=c++11
+LINK =		mpiicpc -std=c++11 -diag-disable=10441 -diag-disable=2196
 LINKFLAGS =	-qopenmp $(OPTFLAGS) -L$(MKLROOT)/lib/intel64/
 LIB =           -ltbbmalloc -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core	
 SIZE =		size
diff --git a/src/MAKE/OPTIONS/Makefile.intel_cpu_mpich b/src/MAKE/OPTIONS/Makefile.intel_cpu_mpich
index 04a60f8f61..042b207c91 100644
--- a/src/MAKE/OPTIONS/Makefile.intel_cpu_mpich
+++ b/src/MAKE/OPTIONS/Makefile.intel_cpu_mpich
@@ -6,7 +6,7 @@ SHELL = /bin/sh
 # compiler/linker settings
 # specify flags and libraries needed for your compiler
 
-CC =		mpicxx -cxx=icc -std=c++11
+CC =		mpicxx -cxx=icc -std=c++11 -diag-disable=10441 -diag-disable=2196
 OPTFLAGS =      -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits \
                 -qopt-zmm-usage=high
 CCFLAGS =	-qopenmp -qno-offload -ansi-alias -restrict \
@@ -15,7 +15,7 @@ CCFLAGS =	-qopenmp -qno-offload -ansi-alias -restrict \
 SHFLAGS =	-fPIC
 DEPFLAGS =	-M
 
-LINK =		mpicxx -cxx=icc -std=c++11
+LINK =		mpicxx -cxx=icc -std=c++11 -diag-disable=10441 -diag-disable=2196
 LINKFLAGS =	-qopenmp $(OPTFLAGS) -L$(MKLROOT)/lib/intel64/
 LIB =           -ltbbmalloc -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core
 SIZE =		size
diff --git a/src/MAKE/OPTIONS/Makefile.intel_cpu_openmpi b/src/MAKE/OPTIONS/Makefile.intel_cpu_openmpi
index 9041dc797e..9f6de64987 100644
--- a/src/MAKE/OPTIONS/Makefile.intel_cpu_openmpi
+++ b/src/MAKE/OPTIONS/Makefile.intel_cpu_openmpi
@@ -7,7 +7,7 @@ SHELL = /bin/sh
 # specify flags and libraries needed for your compiler
 
 export OMPI_CXX = icc
-CC =		mpicxx -std=c++11
+CC =		mpicxx -std=c++11 -diag-disable=10441 -diag-disable=2196
 OPTFLAGS =      -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits \
                 -qopt-zmm-usage=high
 CCFLAGS =	-qopenmp -qno-offload -ansi-alias -restrict \
@@ -16,7 +16,7 @@ CCFLAGS =	-qopenmp -qno-offload -ansi-alias -restrict \
 SHFLAGS =	-fPIC
 DEPFLAGS =	-M
 
-LINK =		mpicxx -std=c++11
+LINK =		mpicxx -std=c++11 -diag-disable=10441 -diag-disable=2196
 LINKFLAGS =	-qopenmp $(OPTFLAGS) -L$(MKLROOT)/lib/intel64/
 LIB =           -ltbbmalloc -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core
 SIZE =		size

From bfe127a720f3c37199d44a31e1bbcf3a4f34da92 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 10 Jan 2023 20:51:43 -0500
Subject: [PATCH 230/488] cosmetic

---
 src/BROWNIAN/fix_brownian.cpp |  4 ++--
 src/COLVARS/group_ndx.cpp     | 11 +++++------
 2 files changed, 7 insertions(+), 8 deletions(-)

diff --git a/src/BROWNIAN/fix_brownian.cpp b/src/BROWNIAN/fix_brownian.cpp
index 97c4017a14..9284126676 100644
--- a/src/BROWNIAN/fix_brownian.cpp
+++ b/src/BROWNIAN/fix_brownian.cpp
@@ -70,7 +70,7 @@ void FixBrownian::initial_integrate(int /*vflag */)
       initial_integrate_templated<1, 0, 0>();
     }
   }
-  }
+}
 
 /* ---------------------------------------------------------------------- */
 
@@ -126,4 +126,4 @@ template <int Tp_UNIFORM, int Tp_GAUSS, int Tp_2D> void FixBrownian::initial_int
       v[i][2] = dz / dt;
     }
   }
-  }
+}
diff --git a/src/COLVARS/group_ndx.cpp b/src/COLVARS/group_ndx.cpp
index a45c0c1bf0..c4c37c8d8b 100644
--- a/src/COLVARS/group_ndx.cpp
+++ b/src/COLVARS/group_ndx.cpp
@@ -47,7 +47,7 @@ static int cmptagint(const void *p1, const void *p2)
 
 void Group2Ndx::command(int narg, char **arg)
 {
-  FILE *fp;
+  FILE *fp = nullptr;
 
   if (narg < 1) error->all(FLERR,"Illegal group2ndx command");
 
@@ -57,8 +57,7 @@ void Group2Ndx::command(int narg, char **arg)
   if (comm->me == 0) {
     fp = fopen(arg[0], "w");
     if (fp == nullptr)
-      error->one(FLERR,"Cannot open index file for writing: {}",
-                                   utils::getsyserror());
+      error->one(FLERR,"Cannot open index file for writing: {}", utils::getsyserror());
     utils::logmesg(lmp,"Writing groups to index file {}:\n",arg[0]);
   }
 
@@ -78,7 +77,7 @@ void Group2Ndx::command(int narg, char **arg)
 }
 
 /* ----------------------------------------------------------------------
-  write out one group to a Gromacs style index file
+  write out one group to a Gromacs style index file, fp is non-null only on MPI rank 0
    ---------------------------------------------------------------------- */
 void Group2Ndx::write_group(FILE *fp, int gid)
 {
@@ -86,7 +85,7 @@ void Group2Ndx::write_group(FILE *fp, int gid)
   bigint gcount = group->count(gid);
   int lnum, width, cols;
 
-  if (comm->me == 0) {
+  if (fp) {
     utils::logmesg(lmp," writing group {}...",group->names[gid]);
 
     // the "all" group in LAMMPS is called "System" in Gromacs
@@ -139,7 +138,7 @@ void Group2Ndx::write_group(FILE *fp, int gid)
     delete [] sendlist;
   }
 
-  if (comm->me == 0) {
+  if (fp) {
     int i, j;
     for (i=0, j=0; i < gcount; ++i) {
       fmt::print(fp,"{:>{}}",recvlist[i],width);

From 55f56deb63e41df9da44aaa411f889333d19970c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 10 Jan 2023 20:52:06 -0500
Subject: [PATCH 231/488] bugfix for minimization with KOKKOS when using fix
 box/relax

---
 src/KOKKOS/min_linesearch_kokkos.cpp | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/src/KOKKOS/min_linesearch_kokkos.cpp b/src/KOKKOS/min_linesearch_kokkos.cpp
index 76ea522fa8..e870203fbb 100644
--- a/src/KOKKOS/min_linesearch_kokkos.cpp
+++ b/src/KOKKOS/min_linesearch_kokkos.cpp
@@ -376,11 +376,15 @@ double MinLineSearchKokkos::alpha_step(double alpha, int resetflag)
     });
   }
 
+  atomKK->modified(Device,X_MASK);
+
   // step forward along h
 
   if (alpha > 0.0) {
     if (nextra_global) modify->min_step(alpha,hextra);
 
+  atomKK->sync(Device,X_MASK); // positions can be modified by fix box/relax
+
     // local variables for lambda capture
 
     auto l_xvec = xvec;

From 5b6a52a6463eb8fa9d2b25975876b8b23f454126 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 10 Jan 2023 20:52:28 -0500
Subject: [PATCH 232/488] correct suffix handling with compute fep

---
 src/FEP/compute_fep.cpp | 18 ++++++++++++------
 1 file changed, 12 insertions(+), 6 deletions(-)

diff --git a/src/FEP/compute_fep.cpp b/src/FEP/compute_fep.cpp
index 7a813018ad..dbfb1f068b 100644
--- a/src/FEP/compute_fep.cpp
+++ b/src/FEP/compute_fep.cpp
@@ -198,14 +198,20 @@ void ComputeFEP::init()
 
     if (pert->which == PAIR) {
       pairflag = 1;
+      Pair *pair = nullptr;
+      if (lmp->suffix_enable) {
+        if (lmp->suffix)
+          pair = force->pair_match(fmt::format("{}/{}", pert->pstyle, lmp->suffix), 1);
+        if ((pair == nullptr) && lmp->suffix2)
+          pair = force->pair_match(fmt::format("{}/{}", pert->pstyle, lmp->suffix2), 1);
+      }
+
+      if (pair == nullptr) pair = force->pair_match(pert->pstyle, 1);
+      if (pair == nullptr) error->all(FLERR, "Compute fep pair style {} not found", pert->pstyle);
 
-      Pair *pair = force->pair_match(pert->pstyle, 1);
-      if (pair == nullptr)
-        error->all(FLERR,
-                   "compute fep pair style "
-                   "does not exist");
       void *ptr = pair->extract(pert->pparam, pert->pdim);
-      if (ptr == nullptr) error->all(FLERR, "compute fep pair style param not supported");
+      if (ptr == nullptr)
+        error->all(FLERR, "Compute fep pair style {} param {} not supported", pert->pstyle, pert->pparam);
 
       pert->array = (double **) ptr;
 

From 8e889dfa7c76ddc7e037b865b8757e531d4f08d7 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 5 Aug 2022 07:20:44 -0400
Subject: [PATCH 233/488] offset is not used (by construction of the potential)

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

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

From 254c052eccc6595677cdb6198835c1d6affd38f8 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 29 Nov 2022 10:25:43 -0700
Subject: [PATCH 234/488] Fix GPU tag issues in other Kokkos styles

---
 src/KOKKOS/fix_neigh_history_kokkos.cpp       | 2 ++
 src/KOKKOS/pair_adp_kokkos.cpp                | 1 -
 src/KOKKOS/pair_adp_kokkos.h                  | 1 -
 src/KOKKOS/pair_buck_kokkos.cpp               | 1 -
 src/KOKKOS/pair_buck_kokkos.h                 | 1 -
 src/KOKKOS/pair_eam_alloy_kokkos.cpp          | 1 -
 src/KOKKOS/pair_eam_alloy_kokkos.h            | 1 -
 src/KOKKOS/pair_eam_fs_kokkos.cpp             | 1 -
 src/KOKKOS/pair_eam_fs_kokkos.h               | 1 -
 src/KOKKOS/pair_eam_kokkos.cpp                | 1 -
 src/KOKKOS/pair_eam_kokkos.h                  | 1 -
 src/KOKKOS/pair_gran_hooke_history_kokkos.cpp | 1 -
 src/KOKKOS/pair_gran_hooke_history_kokkos.h   | 1 -
 src/KOKKOS/pair_lj_class2_kokkos.cpp          | 1 -
 src/KOKKOS/pair_lj_class2_kokkos.h            | 1 -
 src/KOKKOS/pair_lj_cut_kokkos.cpp             | 1 -
 src/KOKKOS/pair_lj_cut_kokkos.h               | 1 -
 src/KOKKOS/pair_lj_expand_kokkos.cpp          | 1 -
 src/KOKKOS/pair_lj_expand_kokkos.h            | 1 -
 src/KOKKOS/pair_lj_sdk_kokkos.cpp             | 1 -
 src/KOKKOS/pair_lj_sdk_kokkos.h               | 1 -
 src/KOKKOS/pair_morse_kokkos.cpp              | 1 -
 src/KOKKOS/pair_morse_kokkos.h                | 1 -
 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_yukawa_kokkos.cpp             | 1 -
 src/KOKKOS/pair_yukawa_kokkos.h               | 1 -
 28 files changed, 5 insertions(+), 27 deletions(-)

diff --git a/src/KOKKOS/fix_neigh_history_kokkos.cpp b/src/KOKKOS/fix_neigh_history_kokkos.cpp
index f367bf5903..ac3bbc8ea4 100644
--- a/src/KOKKOS/fix_neigh_history_kokkos.cpp
+++ b/src/KOKKOS/fix_neigh_history_kokkos.cpp
@@ -20,6 +20,7 @@
 #include "modify.h"
 #include "neigh_list_kokkos.h"
 #include "pair_kokkos.h"
+#include "atom_masks.h"
 
 using namespace LAMMPS_NS;
 
@@ -170,6 +171,7 @@ template <class DeviceType>
 void FixNeighHistoryKokkos<DeviceType>::post_neighbor()
 {
   tag = atomKK->k_tag.view<DeviceType>();
+  atomKK->sync(execution_space,TAG_MASK);
 
   k_firstflag.sync<DeviceType>();
   k_firstvalue.sync<DeviceType>();
diff --git a/src/KOKKOS/pair_adp_kokkos.cpp b/src/KOKKOS/pair_adp_kokkos.cpp
index 93806a8dc5..63623f3285 100644
--- a/src/KOKKOS/pair_adp_kokkos.cpp
+++ b/src/KOKKOS/pair_adp_kokkos.cpp
@@ -111,7 +111,6 @@ void PairADPKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   x = atomKK->k_x.view<DeviceType>();
   f = atomKK->k_f.view<DeviceType>();
   type = atomKK->k_type.view<DeviceType>();
-  tag = atomKK->k_tag.view<DeviceType>();
   nlocal = atom->nlocal;
   nall = atom->nlocal + atom->nghost;
   newton_pair = force->newton_pair;
diff --git a/src/KOKKOS/pair_adp_kokkos.h b/src/KOKKOS/pair_adp_kokkos.h
index ce163f6120..76005176e1 100644
--- a/src/KOKKOS/pair_adp_kokkos.h
+++ b/src/KOKKOS/pair_adp_kokkos.h
@@ -120,7 +120,6 @@ class PairADPKokkos : public PairADP, public KokkosBase
   typename AT::t_x_array x;
   typename AT::t_f_array f;
   typename AT::t_int_1d type;
-  typename AT::t_tagint_1d tag;
 
   DAT::tdual_efloat_1d k_eatom;
   DAT::tdual_virial_array k_vatom;
diff --git a/src/KOKKOS/pair_buck_kokkos.cpp b/src/KOKKOS/pair_buck_kokkos.cpp
index dc375dddf7..76f28f38f9 100644
--- a/src/KOKKOS/pair_buck_kokkos.cpp
+++ b/src/KOKKOS/pair_buck_kokkos.cpp
@@ -101,7 +101,6 @@ void PairBuckKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   c_x = atomKK->k_x.view<DeviceType>();
   f = atomKK->k_f.view<DeviceType>();
   type = atomKK->k_type.view<DeviceType>();
-  tag = atomKK->k_tag.view<DeviceType>();
   nlocal = atom->nlocal;
   nall = atom->nlocal + atom->nghost;
   newton_pair = force->newton_pair;
diff --git a/src/KOKKOS/pair_buck_kokkos.h b/src/KOKKOS/pair_buck_kokkos.h
index f68be6fa6f..dfbcbfc814 100644
--- a/src/KOKKOS/pair_buck_kokkos.h
+++ b/src/KOKKOS/pair_buck_kokkos.h
@@ -74,7 +74,6 @@ class PairBuckKokkos : public PairBuck {
   typename AT::t_x_array c_x;
   typename AT::t_f_array f;
   typename AT::t_int_1d_randomread type;
-  typename AT::t_tagint_1d tag;
 
   DAT::tdual_efloat_1d k_eatom;
   DAT::tdual_virial_array k_vatom;
diff --git a/src/KOKKOS/pair_eam_alloy_kokkos.cpp b/src/KOKKOS/pair_eam_alloy_kokkos.cpp
index ca2692a21e..bdf8f119cd 100644
--- a/src/KOKKOS/pair_eam_alloy_kokkos.cpp
+++ b/src/KOKKOS/pair_eam_alloy_kokkos.cpp
@@ -110,7 +110,6 @@ void PairEAMAlloyKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   x = atomKK->k_x.view<DeviceType>();
   f = atomKK->k_f.view<DeviceType>();
   type = atomKK->k_type.view<DeviceType>();
-  tag = atomKK->k_tag.view<DeviceType>();
   nlocal = atom->nlocal;
   nall = atom->nlocal + atom->nghost;
   newton_pair = force->newton_pair;
diff --git a/src/KOKKOS/pair_eam_alloy_kokkos.h b/src/KOKKOS/pair_eam_alloy_kokkos.h
index 06530abec9..5d6bc40d25 100644
--- a/src/KOKKOS/pair_eam_alloy_kokkos.h
+++ b/src/KOKKOS/pair_eam_alloy_kokkos.h
@@ -119,7 +119,6 @@ class PairEAMAlloyKokkos : public PairEAM, public KokkosBase {
   typename AT::t_x_array x;
   typename AT::t_f_array f;
   typename AT::t_int_1d type;
-  typename AT::t_tagint_1d tag;
 
   DAT::tdual_efloat_1d k_eatom;
   DAT::tdual_virial_array k_vatom;
diff --git a/src/KOKKOS/pair_eam_fs_kokkos.cpp b/src/KOKKOS/pair_eam_fs_kokkos.cpp
index 55aabdc920..1ce9d31030 100644
--- a/src/KOKKOS/pair_eam_fs_kokkos.cpp
+++ b/src/KOKKOS/pair_eam_fs_kokkos.cpp
@@ -110,7 +110,6 @@ void PairEAMFSKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   x = atomKK->k_x.view<DeviceType>();
   f = atomKK->k_f.view<DeviceType>();
   type = atomKK->k_type.view<DeviceType>();
-  tag = atomKK->k_tag.view<DeviceType>();
   nlocal = atom->nlocal;
   nall = atom->nlocal + atom->nghost;
   newton_pair = force->newton_pair;
diff --git a/src/KOKKOS/pair_eam_fs_kokkos.h b/src/KOKKOS/pair_eam_fs_kokkos.h
index 9fd05e8e8f..5bc3d797d0 100644
--- a/src/KOKKOS/pair_eam_fs_kokkos.h
+++ b/src/KOKKOS/pair_eam_fs_kokkos.h
@@ -119,7 +119,6 @@ class PairEAMFSKokkos : public PairEAM, public KokkosBase {
   typename AT::t_x_array x;
   typename AT::t_f_array f;
   typename AT::t_int_1d type;
-  typename AT::t_tagint_1d tag;
 
   DAT::tdual_efloat_1d k_eatom;
   DAT::tdual_virial_array k_vatom;
diff --git a/src/KOKKOS/pair_eam_kokkos.cpp b/src/KOKKOS/pair_eam_kokkos.cpp
index 26b3ec6880..4eb6b2c557 100644
--- a/src/KOKKOS/pair_eam_kokkos.cpp
+++ b/src/KOKKOS/pair_eam_kokkos.cpp
@@ -105,7 +105,6 @@ void PairEAMKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   x = atomKK->k_x.view<DeviceType>();
   f = atomKK->k_f.view<DeviceType>();
   type = atomKK->k_type.view<DeviceType>();
-  tag = atomKK->k_tag.view<DeviceType>();
   nlocal = atom->nlocal;
   nall = atom->nlocal + atom->nghost;
   newton_pair = force->newton_pair;
diff --git a/src/KOKKOS/pair_eam_kokkos.h b/src/KOKKOS/pair_eam_kokkos.h
index 4bc7a55196..2f1aff7f8b 100644
--- a/src/KOKKOS/pair_eam_kokkos.h
+++ b/src/KOKKOS/pair_eam_kokkos.h
@@ -115,7 +115,6 @@ class PairEAMKokkos : public PairEAM, public KokkosBase {
   typename AT::t_x_array x;
   typename AT::t_f_array f;
   typename AT::t_int_1d type;
-  typename AT::t_tagint_1d tag;
 
   DAT::tdual_efloat_1d k_eatom;
   DAT::tdual_virial_array k_vatom;
diff --git a/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp b/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp
index 1456bab0bc..c932d61d1a 100644
--- a/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp
+++ b/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp
@@ -134,7 +134,6 @@ void PairGranHookeHistoryKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   torque = atomKK->k_torque.view<DeviceType>();
   type = atomKK->k_type.view<DeviceType>();
   mask = atomKK->k_mask.view<DeviceType>();
-  tag = atomKK->k_tag.view<DeviceType>();
   rmass = atomKK->k_rmass.view<DeviceType>();
   radius = atomKK->k_radius.view<DeviceType>();
   nlocal = atom->nlocal;
diff --git a/src/KOKKOS/pair_gran_hooke_history_kokkos.h b/src/KOKKOS/pair_gran_hooke_history_kokkos.h
index 88514e2233..9a99cd9728 100644
--- a/src/KOKKOS/pair_gran_hooke_history_kokkos.h
+++ b/src/KOKKOS/pair_gran_hooke_history_kokkos.h
@@ -86,7 +86,6 @@ class PairGranHookeHistoryKokkos : public PairGranHookeHistory {
   DAT::tdual_virial_array k_vatom;
   typename AT::t_efloat_1d d_eatom;
   typename AT::t_virial_array d_vatom;
-  typename AT::t_tagint_1d tag;
 
   typename AT::t_neighbors_2d d_neighbors;
   typename AT::t_int_1d_randomread d_ilist;
diff --git a/src/KOKKOS/pair_lj_class2_kokkos.cpp b/src/KOKKOS/pair_lj_class2_kokkos.cpp
index b5866066d3..096f74cb4c 100644
--- a/src/KOKKOS/pair_lj_class2_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_class2_kokkos.cpp
@@ -102,7 +102,6 @@ void PairLJClass2Kokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   c_x = atomKK->k_x.view<DeviceType>();
   f = atomKK->k_f.view<DeviceType>();
   type = atomKK->k_type.view<DeviceType>();
-  tag = atomKK->k_tag.view<DeviceType>();
   nlocal = atom->nlocal;
   nall = atom->nlocal + atom->nghost;
   newton_pair = force->newton_pair;
diff --git a/src/KOKKOS/pair_lj_class2_kokkos.h b/src/KOKKOS/pair_lj_class2_kokkos.h
index d5952655e9..3e62c43b96 100644
--- a/src/KOKKOS/pair_lj_class2_kokkos.h
+++ b/src/KOKKOS/pair_lj_class2_kokkos.h
@@ -80,7 +80,6 @@ class PairLJClass2Kokkos : public PairLJClass2 {
   typename AT::t_x_array c_x;
   typename AT::t_f_array f;
   typename AT::t_int_1d_randomread type;
-  typename AT::t_tagint_1d tag;
 
   DAT::tdual_efloat_1d k_eatom;
   DAT::tdual_virial_array k_vatom;
diff --git a/src/KOKKOS/pair_lj_cut_kokkos.cpp b/src/KOKKOS/pair_lj_cut_kokkos.cpp
index 487c43cef6..753fd07011 100644
--- a/src/KOKKOS/pair_lj_cut_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_cut_kokkos.cpp
@@ -97,7 +97,6 @@ void PairLJCutKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   c_x = atomKK->k_x.view<DeviceType>();
   f = atomKK->k_f.view<DeviceType>();
   type = atomKK->k_type.view<DeviceType>();
-  tag = atomKK->k_tag.view<DeviceType>();
   nlocal = atom->nlocal;
   nall = atom->nlocal + atom->nghost;
   newton_pair = force->newton_pair;
diff --git a/src/KOKKOS/pair_lj_cut_kokkos.h b/src/KOKKOS/pair_lj_cut_kokkos.h
index 17f1032855..030cdd0c78 100644
--- a/src/KOKKOS/pair_lj_cut_kokkos.h
+++ b/src/KOKKOS/pair_lj_cut_kokkos.h
@@ -80,7 +80,6 @@ class PairLJCutKokkos : public PairLJCut {
   DAT::tdual_virial_array k_vatom;
   typename AT::t_efloat_1d d_eatom;
   typename AT::t_virial_array d_vatom;
-  typename AT::t_tagint_1d tag;
 
   int newton_pair;
   double special_lj[4];
diff --git a/src/KOKKOS/pair_lj_expand_kokkos.cpp b/src/KOKKOS/pair_lj_expand_kokkos.cpp
index 25a562d5a6..ec25463960 100644
--- a/src/KOKKOS/pair_lj_expand_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_expand_kokkos.cpp
@@ -101,7 +101,6 @@ void PairLJExpandKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   c_x = atomKK->k_x.view<DeviceType>();
   f = atomKK->k_f.view<DeviceType>();
   type = atomKK->k_type.view<DeviceType>();
-  tag = atomKK->k_tag.view<DeviceType>();
   nlocal = atom->nlocal;
   nall = atom->nlocal + atom->nghost;
   newton_pair = force->newton_pair;
diff --git a/src/KOKKOS/pair_lj_expand_kokkos.h b/src/KOKKOS/pair_lj_expand_kokkos.h
index ab62ff1df2..912c6fe628 100644
--- a/src/KOKKOS/pair_lj_expand_kokkos.h
+++ b/src/KOKKOS/pair_lj_expand_kokkos.h
@@ -80,7 +80,6 @@ class PairLJExpandKokkos : public PairLJExpand {
   typename AT::t_x_array c_x;
   typename AT::t_f_array f;
   typename AT::t_int_1d_randomread type;
-  typename AT::t_tagint_1d tag;
 
   DAT::tdual_efloat_1d k_eatom;
   DAT::tdual_virial_array k_vatom;
diff --git a/src/KOKKOS/pair_lj_sdk_kokkos.cpp b/src/KOKKOS/pair_lj_sdk_kokkos.cpp
index aed03f157d..68a58460fa 100644
--- a/src/KOKKOS/pair_lj_sdk_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_sdk_kokkos.cpp
@@ -101,7 +101,6 @@ void PairLJSDKKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   c_x = atomKK->k_x.view<DeviceType>();
   f = atomKK->k_f.view<DeviceType>();
   type = atomKK->k_type.view<DeviceType>();
-  tag = atomKK->k_tag.view<DeviceType>();
   nlocal = atom->nlocal;
   nall = atom->nlocal + atom->nghost;
   newton_pair = force->newton_pair;
diff --git a/src/KOKKOS/pair_lj_sdk_kokkos.h b/src/KOKKOS/pair_lj_sdk_kokkos.h
index edc42c7f6a..b8677dc2ab 100644
--- a/src/KOKKOS/pair_lj_sdk_kokkos.h
+++ b/src/KOKKOS/pair_lj_sdk_kokkos.h
@@ -77,7 +77,6 @@ class PairLJSDKKokkos : public PairLJSDK {
   typename AT::t_x_array c_x;
   typename AT::t_f_array f;
   typename AT::t_int_1d_randomread type;
-  typename AT::t_tagint_1d tag;
 
   DAT::tdual_efloat_1d k_eatom;
   DAT::tdual_virial_array k_vatom;
diff --git a/src/KOKKOS/pair_morse_kokkos.cpp b/src/KOKKOS/pair_morse_kokkos.cpp
index 7619883047..f283478adc 100644
--- a/src/KOKKOS/pair_morse_kokkos.cpp
+++ b/src/KOKKOS/pair_morse_kokkos.cpp
@@ -104,7 +104,6 @@ void PairMorseKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   c_x = atomKK->k_x.view<DeviceType>();
   f = atomKK->k_f.view<DeviceType>();
   type = atomKK->k_type.view<DeviceType>();
-  tag = atomKK->k_tag.view<DeviceType>();
   nlocal = atom->nlocal;
   nall = atom->nlocal + atom->nghost;
   newton_pair = force->newton_pair;
diff --git a/src/KOKKOS/pair_morse_kokkos.h b/src/KOKKOS/pair_morse_kokkos.h
index 2a1205a65d..90bfbf47e8 100644
--- a/src/KOKKOS/pair_morse_kokkos.h
+++ b/src/KOKKOS/pair_morse_kokkos.h
@@ -80,7 +80,6 @@ class PairMorseKokkos : public PairMorse {
   DAT::tdual_virial_array k_vatom;
   typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
   typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
-  typename ArrayTypes<DeviceType>::t_tagint_1d tag;
 
   int newton_pair;
   double special_lj[4];
diff --git a/src/KOKKOS/pair_tersoff_kokkos.cpp b/src/KOKKOS/pair_tersoff_kokkos.cpp
index 0e78fa785c..b7acb5c577 100644
--- a/src/KOKKOS/pair_tersoff_kokkos.cpp
+++ b/src/KOKKOS/pair_tersoff_kokkos.cpp
@@ -60,7 +60,7 @@ PairTersoffKokkos<DeviceType>::PairTersoffKokkos(LAMMPS *lmp) : PairTersoff(lmp)
   kokkosable = 1;
   atomKK = (AtomKokkos *) atom;
   execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
-  datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_read = X_MASK | F_MASK | TAG_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK;
   datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
 }
 
diff --git a/src/KOKKOS/pair_tersoff_mod_kokkos.cpp b/src/KOKKOS/pair_tersoff_mod_kokkos.cpp
index 203cfba134..68429d1822 100644
--- a/src/KOKKOS/pair_tersoff_mod_kokkos.cpp
+++ b/src/KOKKOS/pair_tersoff_mod_kokkos.cpp
@@ -50,7 +50,7 @@ PairTersoffMODKokkos<DeviceType>::PairTersoffMODKokkos(LAMMPS *lmp) : PairTersof
   kokkosable = 1;
   atomKK = (AtomKokkos *) atom;
   execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
-  datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_read = X_MASK | F_MASK | TAG_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK;
   datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
 }
 
diff --git a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp b/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp
index 4068f14f6d..c43f346d73 100644
--- a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp
+++ b/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp
@@ -52,7 +52,7 @@ PairTersoffZBLKokkos<DeviceType>::PairTersoffZBLKokkos(LAMMPS *lmp) : PairTersof
   kokkosable = 1;
   atomKK = (AtomKokkos *) atom;
   execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
-  datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_read = X_MASK | F_MASK | TAG_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK;
   datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
 
   if (strcmp(update->unit_style,"metal") == 0) {
diff --git a/src/KOKKOS/pair_yukawa_kokkos.cpp b/src/KOKKOS/pair_yukawa_kokkos.cpp
index 7672385dfb..13e7870bf6 100644
--- a/src/KOKKOS/pair_yukawa_kokkos.cpp
+++ b/src/KOKKOS/pair_yukawa_kokkos.cpp
@@ -176,7 +176,6 @@ void PairYukawaKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   c_x = atomKK->k_x.view<DeviceType>();
   f = atomKK->k_f.view<DeviceType>();
   type = atomKK->k_type.view<DeviceType>();
-  tag = atomKK->k_tag.view<DeviceType>();
   nlocal = atom->nlocal;
   nall = atom->nlocal + atom->nghost;
   newton_pair = force->newton_pair;
diff --git a/src/KOKKOS/pair_yukawa_kokkos.h b/src/KOKKOS/pair_yukawa_kokkos.h
index 481f4dabb2..84793a22b6 100644
--- a/src/KOKKOS/pair_yukawa_kokkos.h
+++ b/src/KOKKOS/pair_yukawa_kokkos.h
@@ -83,7 +83,6 @@ class PairYukawaKokkos : public PairYukawa {
   DAT::tdual_virial_array k_vatom;
   typename AT::t_efloat_1d d_eatom;
   typename AT::t_virial_array d_vatom;
-  typename AT::t_tagint_1d tag;
 
   int newton_pair;
   double special_lj[4];

From c1db230331813b6b014cef76710d1442180d6711 Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Tue, 29 Nov 2022 09:19:30 -0700
Subject: [PATCH 235/488] Fix bug in Kokkos ReaxFF on GPUs

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

diff --git a/src/KOKKOS/pair_reaxff_kokkos.cpp b/src/KOKKOS/pair_reaxff_kokkos.cpp
index bb6ee0c1f1..5f51d581b7 100644
--- a/src/KOKKOS/pair_reaxff_kokkos.cpp
+++ b/src/KOKKOS/pair_reaxff_kokkos.cpp
@@ -63,7 +63,7 @@ PairReaxFFKokkos<DeviceType>::PairReaxFFKokkos(LAMMPS *lmp) : PairReaxFF(lmp)
   kokkosable = 1;
   atomKK = (AtomKokkos *) atom;
   execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
-  datamask_read = X_MASK | Q_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_read = X_MASK | Q_MASK | F_MASK | TAG_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK;
   datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
 
   k_resize_bo = DAT::tdual_int_scalar("pair:resize_bo");

From 32b020a16566071d32aa69774c104abe663e9992 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 10 Jan 2023 21:15:58 -0500
Subject: [PATCH 236/488] Increase communication cutoff for TIP4P pair styles,
 if needed

This avoids error of H atom not found when the O atom is a ghost.
---
 src/FEP/pair_lj_cut_tip4p_long_soft.cpp | 16 ++++++++++++----
 src/FEP/pair_tip4p_long_soft.cpp        | 16 ++++++++++++----
 src/GPU/pair_lj_cut_tip4p_long_gpu.cpp  | 20 +++++++++-----------
 src/KSPACE/pair_lj_cut_tip4p_long.cpp   | 16 ++++++++++++----
 src/KSPACE/pair_lj_long_tip4p_long.cpp  | 16 ++++++++++++----
 src/KSPACE/pair_tip4p_long.cpp          | 12 ++++++++++--
 src/MOLECULE/pair_lj_cut_tip4p_cut.cpp  | 12 ++++++++++--
 src/MOLECULE/pair_tip4p_cut.cpp         | 12 ++++++++++--
 8 files changed, 87 insertions(+), 33 deletions(-)

diff --git a/src/FEP/pair_lj_cut_tip4p_long_soft.cpp b/src/FEP/pair_lj_cut_tip4p_long_soft.cpp
index 3cd374b1e4..7670449e0a 100644
--- a/src/FEP/pair_lj_cut_tip4p_long_soft.cpp
+++ b/src/FEP/pair_lj_cut_tip4p_long_soft.cpp
@@ -20,8 +20,6 @@
 
 #include "pair_lj_cut_tip4p_long_soft.h"
 
-#include <cmath>
-#include <cstring>
 #include "angle.h"
 #include "atom.h"
 #include "bond.h"
@@ -33,6 +31,8 @@
 #include "memory.h"
 #include "error.h"
 
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 
@@ -460,9 +460,17 @@ void PairLJCutTIP4PLongSoft::init_style()
 
   // set alpha parameter
 
-  double theta = force->angle->equilibrium_angle(typeA);
-  double blen = force->bond->equilibrium_distance(typeB);
+  const double theta = force->angle->equilibrium_angle(typeA);
+  const double blen = force->bond->equilibrium_distance(typeB);
   alpha = qdist / (cos(0.5*theta) * blen);
+
+  const double mincut = cut_coul + qdist + blen + neighbor->skin;
+  if (comm->get_comm_cutoff() < mincut) {
+    if (comm->me == 0)
+      error->warning(FLERR, "Increasing communication cutoff to {:.8} for TIP4P pair style",
+                     mincut);
+    comm->cutghostuser = mincut;
+  }
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/FEP/pair_tip4p_long_soft.cpp b/src/FEP/pair_tip4p_long_soft.cpp
index 5a04e29a5a..81a40c6098 100644
--- a/src/FEP/pair_tip4p_long_soft.cpp
+++ b/src/FEP/pair_tip4p_long_soft.cpp
@@ -20,8 +20,6 @@
 
 #include "pair_tip4p_long_soft.h"
 
-#include <cmath>
-#include <cstring>
 #include "angle.h"
 #include "atom.h"
 #include "bond.h"
@@ -33,6 +31,8 @@
 #include "memory.h"
 #include "error.h"
 
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 
@@ -417,9 +417,17 @@ void PairTIP4PLongSoft::init_style()
 
   // set alpha parameter
 
-  double theta = force->angle->equilibrium_angle(typeA);
-  double blen = force->bond->equilibrium_distance(typeB);
+  const double theta = force->angle->equilibrium_angle(typeA);
+  const double blen = force->bond->equilibrium_distance(typeB);
   alpha = qdist / (cos(0.5*theta) * blen);
+
+  const double mincut = cut_coul + qdist + blen + neighbor->skin;
+  if (comm->get_comm_cutoff() < mincut) {
+    if (comm->me == 0)
+      error->warning(FLERR, "Increasing communication cutoff to {:.8} for TIP4P pair style",
+                     mincut);
+    comm->cutghostuser = mincut;
+  }
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp
index 5c2c391136..2e3518e059 100644
--- a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp
+++ b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp
@@ -150,11 +150,9 @@ void PairLJCutTIP4PLongGPU::init_style()
 
   if (atom->map_style == Atom::MAP_HASH)
     error->all(FLERR,
-               "GPU-accelerated lj/cut/tip4p/long currently"
-               " requires 'array' style atom map (atom_modify map array)");
+               "GPU-accelerated pair style lj/cut/tip4p/long currently"
+               " requires an 'array' style atom map (atom_modify map array)");
 
-  //PairLJCutCoulLong::init_style();
-  // Repeat cutsq calculation because done after call to init_style
   double maxcut = -1.0;
   double cut;
   for (int i = 1; i <= atom->ntypes; i++) {
@@ -186,13 +184,13 @@ void PairLJCutTIP4PLongGPU::init_style()
   alpha = qdist / (cos(0.5 * theta) * blen);
 
   cut_coulsq = cut_coul * cut_coul;
-  double cut_coulsqplus = (cut_coul + qdist + blen) * (cut_coul + qdist + blen);
-  if (maxcut < cut_coulsqplus) { cell_size = (cut_coul + qdist + blen) + neighbor->skin; }
-  if (comm->cutghostuser < cell_size) {
+  double cut_coulplus = cut_coul + qdist + blen;
+  double cut_coulsqplus = cut_coulplus * cut_coulplus;
+  if (maxcut < cut_coulsqplus) cell_size = cut_coulplus + neighbor->skin;
+  if (comm->get_comm_cutoff() < cell_size) {
     if (comm->me == 0)
-      error->warning(FLERR,
-                     "Increasing communication cutoff from {:.8} to {:.8} for TIP4P GPU style",
-                     comm->cutghostuser, cell_size);
+      error->warning(FLERR, "Increasing communication cutoff to {:.8} for TIP4P GPU style",
+                     cell_size);
     comm->cutghostuser = cell_size;
   }
 
@@ -205,7 +203,7 @@ void PairLJCutTIP4PLongGPU::init_style()
   GPU_EXTRA::check_flag(success, error, world);
   if (gpu_mode == GPU_FORCE) {
     auto req = neighbor->add_request(this, NeighConst::REQ_FULL);
-    req->set_cutoff(cut_coul + qdist + blen + neighbor->skin);
+    req->set_cutoff(cut_coulplus + neighbor->skin);
   }
 }
 
diff --git a/src/KSPACE/pair_lj_cut_tip4p_long.cpp b/src/KSPACE/pair_lj_cut_tip4p_long.cpp
index d0e4b74309..4e3712e49d 100644
--- a/src/KSPACE/pair_lj_cut_tip4p_long.cpp
+++ b/src/KSPACE/pair_lj_cut_tip4p_long.cpp
@@ -19,8 +19,6 @@
 
 #include "pair_lj_cut_tip4p_long.h"
 
-#include <cmath>
-#include <cstring>
 #include "angle.h"
 #include "atom.h"
 #include "bond.h"
@@ -32,6 +30,8 @@
 #include "memory.h"
 #include "error.h"
 
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 
@@ -474,9 +474,17 @@ void PairLJCutTIP4PLong::init_style()
 
   // set alpha parameter
 
-  double theta = force->angle->equilibrium_angle(typeA);
-  double blen = force->bond->equilibrium_distance(typeB);
+  const double theta = force->angle->equilibrium_angle(typeA);
+  const double blen = force->bond->equilibrium_distance(typeB);
   alpha = qdist / (cos(0.5*theta) * blen);
+
+  const double mincut = cut_coul + qdist + blen + neighbor->skin;
+  if (comm->get_comm_cutoff() < mincut) {
+    if (comm->me == 0)
+      error->warning(FLERR, "Increasing communication cutoff to {:.8} for TIP4P pair style",
+                     mincut);
+    comm->cutghostuser = mincut;
+  }
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/KSPACE/pair_lj_long_tip4p_long.cpp b/src/KSPACE/pair_lj_long_tip4p_long.cpp
index cf947f2e19..73b415f0a1 100644
--- a/src/KSPACE/pair_lj_long_tip4p_long.cpp
+++ b/src/KSPACE/pair_lj_long_tip4p_long.cpp
@@ -19,8 +19,6 @@
 
 #include "pair_lj_long_tip4p_long.h"
 
-#include <cmath>
-#include <cstring>
 #include "angle.h"
 #include "atom.h"
 #include "bond.h"
@@ -32,6 +30,8 @@
 #include "memory.h"
 #include "error.h"
 
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 
@@ -1489,9 +1489,17 @@ void PairLJLongTIP4PLong::init_style()
 
   // set alpha parameter
 
-  double theta = force->angle->equilibrium_angle(typeA);
-  double blen = force->bond->equilibrium_distance(typeB);
+  const double theta = force->angle->equilibrium_angle(typeA);
+  const double blen = force->bond->equilibrium_distance(typeB);
   alpha = qdist / (cos(0.5*theta) * blen);
+
+  const double mincut = cut_coul + qdist + blen + neighbor->skin;
+  if (comm->get_comm_cutoff() < mincut) {
+    if (comm->me == 0)
+      error->warning(FLERR, "Increasing communication cutoff to {:.8} for TIP4P pair style",
+                     mincut);
+    comm->cutghostuser = mincut;
+  }
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/KSPACE/pair_tip4p_long.cpp b/src/KSPACE/pair_tip4p_long.cpp
index 16cf04dea1..84f42de38e 100644
--- a/src/KSPACE/pair_tip4p_long.cpp
+++ b/src/KSPACE/pair_tip4p_long.cpp
@@ -431,9 +431,17 @@ void PairTIP4PLong::init_style()
 
   // set alpha parameter
 
-  double theta = force->angle->equilibrium_angle(typeA);
-  double blen = force->bond->equilibrium_distance(typeB);
+  const double theta = force->angle->equilibrium_angle(typeA);
+  const double blen = force->bond->equilibrium_distance(typeB);
   alpha = qdist / (cos(0.5*theta) * blen);
+
+  const double mincut = cut_coul + qdist + blen + neighbor->skin;
+  if (comm->get_comm_cutoff() < mincut) {
+    if (comm->me == 0)
+      error->warning(FLERR, "Increasing communication cutoff to {:.8} for TIP4P pair style",
+                     mincut);
+    comm->cutghostuser = mincut;
+  }
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp b/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp
index b024afd575..81065d42a5 100644
--- a/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp
+++ b/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp
@@ -502,9 +502,17 @@ void PairLJCutTIP4PCut::init_style()
 
   // set alpha parameter
 
-  double theta = force->angle->equilibrium_angle(typeA);
-  double blen = force->bond->equilibrium_distance(typeB);
+  const double theta = force->angle->equilibrium_angle(typeA);
+  const double blen = force->bond->equilibrium_distance(typeB);
   alpha = qdist / (cos(0.5*theta) * blen);
+
+  const double mincut = cut_coul + qdist + blen + neighbor->skin;
+  if (comm->get_comm_cutoff() < mincut) {
+    if (comm->me == 0)
+      error->warning(FLERR, "Increasing communication cutoff to {:.8} for TIP4P pair style",
+                     mincut);
+    comm->cutghostuser = mincut;
+  }
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/MOLECULE/pair_tip4p_cut.cpp b/src/MOLECULE/pair_tip4p_cut.cpp
index 1d46df3e13..9a762ffd6b 100644
--- a/src/MOLECULE/pair_tip4p_cut.cpp
+++ b/src/MOLECULE/pair_tip4p_cut.cpp
@@ -431,9 +431,17 @@ void PairTIP4PCut::init_style()
 
   // set alpha parameter
 
-  double theta = force->angle->equilibrium_angle(typeA);
-  double blen = force->bond->equilibrium_distance(typeB);
+  const double theta = force->angle->equilibrium_angle(typeA);
+  const double blen = force->bond->equilibrium_distance(typeB);
   alpha = qdist / (cos(0.5*theta) * blen);
+
+  const double mincut = cut_coul + qdist + blen + neighbor->skin;
+  if (comm->get_comm_cutoff() < mincut) {
+    if (comm->me == 0)
+      error->warning(FLERR, "Increasing communication cutoff to {:.8} for TIP4P pair style",
+                     mincut);
+    comm->cutghostuser = mincut;
+  }
 }
 
 /* ----------------------------------------------------------------------

From 33b9fec150e2a51038463719cc6dff24c2bbf6c6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 10 Jan 2023 21:20:06 -0500
Subject: [PATCH 237/488] synchronize sphinx configuration with upstream

---
 doc/utils/sphinx-config/conf.py.in | 71 +++++++++++++++++++++++++++---
 1 file changed, 64 insertions(+), 7 deletions(-)

diff --git a/doc/utils/sphinx-config/conf.py.in b/doc/utils/sphinx-config/conf.py.in
index 87467da597..b193a42dfc 100644
--- a/doc/utils/sphinx-config/conf.py.in
+++ b/doc/utils/sphinx-config/conf.py.in
@@ -155,7 +155,6 @@ pygments_style = 'default'
 # If true, keep warnings as "system message" paragraphs in the built documents.
 #keep_warnings = False
 
-
 # -- Options for HTML output ----------------------------------------------
 
 # The theme to use for HTML and HTML Help pages.  See the documentation for
@@ -252,7 +251,13 @@ htmlhelp_basename = 'LAMMPSdoc'
 
 html_permalinks = True
 
-html_baseurl = os.environ.get('LAMMPS_WEBSITE_BASEURL', '')
+# 2022-12-30:
+# "Canonical" is always the "current" version of the LAMMPS online manual.
+# Changing this depending on whether this is for the development or stable
+# version is confusing search engines. So this is the URL to point to.
+# This fixed setting should reduce the number of URLs that Google complains
+# about as having a canonical URLs where it chooses a different one.
+html_baseurl = 'https://docs.lammps.org/'
 
 if 'epub' in sys.argv:
   html_math_renderer = 'imgmath'
@@ -260,8 +265,18 @@ else:
   html_math_renderer = 'mathjax'
 
 # use relative path for mathjax, so it is looked for in the
-# html tree and the manual becomes readable when offline 
+# html tree and the manual becomes readable when offline
 mathjax_path = 'mathjax/es5/tex-mml-chtml.js'
+
+# hack to enable use of \AA in :math:
+rst_prolog = r"""
+
+.. only:: html
+
+   :math:`\renewcommand{\AA}{\text{â„«}}`
+
+"""
+
 # -- Options for LaTeX output ---------------------------------------------
 
 latex_elements = {
@@ -274,6 +289,48 @@ latex_elements = {
 # Additional stuff for the LaTeX preamble.
 'preamble': r'''
 \setcounter{tocdepth}{2}
+\renewcommand{\sfdefault}{ptm}  % Use Times New Roman font for \textrm
+\renewcommand{\sfdefault}{phv}  % Use Helvetica font for \textsf
+% Set up math fonts to match text fonts
+\DeclareSymbolFont{operators}   {OT1}{ptm}{m}{n}
+\DeclareSymbolFont{bold}        {OT1}{ptm}{bx}{n}
+\DeclareSymbolFont{italic}      {OT1}{ptm}{m}{it}
+\DeclareSymbolFont{extraops}    {OT1}{ztmcm}{m}{n}
+\DeclareSymbolFont{letters}     {OML}{ztmcm}{m}{it}
+\DeclareSymbolFont{largesymbols}{OMX}{ztmcm}{m}{n}
+% symbols (and \mathcal) are taken from computer modern.
+% setup mappings
+\DeclareSymbolFontAlphabet{\mathrm}    {operators}
+\DeclareSymbolFontAlphabet{\mathnormal}{letters}
+\DeclareMathAlphabet{\mathnormal}{OT1}{ptm}{m}{n}
+\DeclareMathAlphabet{\mathrm}{OT1}{ptm}{m}{n}
+\DeclareMathAlphabet{\mathbf}{OT1}{ptm}{bx}{n}
+\DeclareMathAlphabet{\mathit}{OT1}{ptm}{m}{it}
+\DeclareMathAlphabet{\mathtt}{OT1}{pcr}{m}{n}
+\SetMathAlphabet\mathit{bold}{OT1}{ptm}{bx}{it}
+% declare missing operators
+\DeclareMathSymbol{\omicron}{0}{operators}{`\o}
+\DeclareMathSymbol{\Gamma}{\mathalpha}{extraops}{"00}
+\DeclareMathSymbol{\Delta}{\mathalpha}{extraops}{"01}
+\DeclareMathSymbol{\Theta}{\mathalpha}{extraops}{"02}
+\DeclareMathSymbol{\Lambda}{\mathalpha}{extraops}{"03}
+\DeclareMathSymbol{\Xi}{\mathalpha}{extraops}{"04}
+\DeclareMathSymbol{\Pi}{\mathalpha}{extraops}{"05}
+\DeclareMathSymbol{\Sigma}{\mathalpha}{extraops}{"06}
+\DeclareMathSymbol{\Upsilon}{\mathalpha}{extraops}{"07}
+\DeclareMathSymbol{\Phi}{\mathalpha}{extraops}{"08}
+\DeclareMathSymbol{\Psi}{\mathalpha}{extraops}{"09}
+\DeclareMathSymbol{\Omega}{\mathalpha}{extraops}{"0A}
+
+\renewcommand{\AA}{\mbox{\textrm{\r{A}}}}
+% Make ToC number fields wider to accommodate sections with >= 100 subsections
+%   or >= 10 subsections with >= 10 subsubsections
+\makeatletter
+\renewcommand*{\sphinxtableofcontentshook}{%
+  \renewcommand*\l@section{\@dottedtocline{1}{1.5em}{3.1em}}
+  \renewcommand*\l@subsection{\@dottedtocline{2}{4.6em}{4.5em}}
+}
+\makeatother
 '''
 }
 
@@ -358,9 +415,9 @@ at Sandia National Laboratories, a US Department of Energy facility,
 with funding from the DOE.  It is an open-source code, distributed
 freely under the terms of the GNU Public License (GPL).
 
-The primary author of the code is Steve Plimpton, who can be emailed
-at sjplimp@sandia.gov.  The LAMMPS WWW Site at www.lammps.org has
-more information about the code and its uses.
+The LAMMPS developers can be contacted at developers@lammps.org.
+The LAMMPS WWW Site at www.lammps.org has more information about
+the code and its uses.
 """
 
 epub_author = 'The LAMMPS Developers'
@@ -381,7 +438,7 @@ from sphinx.highlighting import lexers
 
 lexers['LAMMPS'] = LAMMPSLexer.LAMMPSLexer(startinline=True)
 
-sys.path.append(LAMMPS_PYTHON_DIR)
+sys.path.insert(1,LAMMPS_PYTHON_DIR)
 
 # avoid syntax highlighting in blocks that don't specify language
 highlight_language = 'none'

From 0dd138666a63bae958cfd8e1599e579771171b76 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 10 Jan 2023 21:32:25 -0500
Subject: [PATCH 238/488] update for accelerated versions

---
 doc/src/Commands_pair.rst | 4 ++--
 doc/src/pair_dpd_ext.rst  | 2 ++
 2 files changed, 4 insertions(+), 2 deletions(-)

diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst
index f902b40b29..c859c06e58 100644
--- a/doc/src/Commands_pair.rst
+++ b/doc/src/Commands_pair.rst
@@ -91,8 +91,8 @@ OPT.
    * :doc:`coul/wolf/cs <pair_cs>`
    * :doc:`dpd (giko) <pair_dpd>`
    * :doc:`dpd/fdt <pair_dpd_fdt>`
-   * :doc:`dpd/ext (k) <pair_dpd_ext>`
-   * :doc:`dpd/ext/tstat (k) <pair_dpd_ext>`
+   * :doc:`dpd/ext (ko) <pair_dpd_ext>`
+   * :doc:`dpd/ext/tstat (ko) <pair_dpd_ext>`
    * :doc:`dpd/fdt/energy (k) <pair_dpd_fdt>`
    * :doc:`dpd/tstat (gko) <pair_dpd>`
    * :doc:`dsmc <pair_dsmc>`
diff --git a/doc/src/pair_dpd_ext.rst b/doc/src/pair_dpd_ext.rst
index 88395f1c73..e135f887e6 100644
--- a/doc/src/pair_dpd_ext.rst
+++ b/doc/src/pair_dpd_ext.rst
@@ -1,7 +1,9 @@
 .. index:: pair_style dpd/ext
 .. index:: pair_style dpd/ext/kk
+.. index:: pair_style dpd/ext/omp
 .. index:: pair_style dpd/ext/tstat
 .. index:: pair_style dpd/ext/tstat/kk
+.. index:: pair_style dpd/ext/tstat/omp
 
 pair_style dpd/ext command
 ==========================

From b6dbb0330cc54baa33d16f936cd439689e05c537 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 10 Jan 2023 21:34:18 -0500
Subject: [PATCH 239/488] update list of commands in pygments LAMMPS lexer

---
 doc/utils/sphinx-config/LAMMPSLexer.py | 46 +++++++++++++++-----------
 1 file changed, 27 insertions(+), 19 deletions(-)

diff --git a/doc/utils/sphinx-config/LAMMPSLexer.py b/doc/utils/sphinx-config/LAMMPSLexer.py
index 6e611f9f74..c8826a9ed6 100644
--- a/doc/utils/sphinx-config/LAMMPSLexer.py
+++ b/doc/utils/sphinx-config/LAMMPSLexer.py
@@ -1,25 +1,33 @@
 from pygments.lexer import RegexLexer, words, include, default
 from pygments.token import *
 
-LAMMPS_COMMANDS = ("angle_coeff", "angle_style", "atom_modify", "atom_style",
-"balance", "bond_coeff", "bond_style", "bond_write", "boundary", "box",
-"clear", "comm_modify", "comm_style",
-"compute_modify", "create_atoms", "create_bonds", "create_box", "delete_atoms",
-"delete_bonds", "dielectric", "dihedral_coeff", "dihedral_style", "dimension",
-"displace_atoms", "dump_modify", "dynamical_matrix", "echo",
-"fix_modify", "group2ndx", "hyper", "if", "improper_coeff",
-"improper_style", "include", "info", "jump", "kim",
-"kspace_modify", "kspace_style", "label", "lattice",
-"log", "mass", "message", "minimize", "min_modify", "min_style", "molecule",
-"ndx2group", "neb", "neb/spin", "neighbor", "neigh_modify", "newton", "next",
-"package", "pair_coeff", "pair_modify", "pair_style", "pair_write",
-"partition", "prd", "print", "processors", "python", "quit", "read_data",
-"read_dump", "read_restart", "replicate", "rerun", "reset_ids",
-"reset_timestep", "restart", "run", "run_style", "server", "set", "shell",
-"special_bonds", "suffix", "tad", "temper", "temper/grem", "temper/npt",
-"thermo", "thermo_modify", "thermo_style", "then", "third_order", "timer", "timestep",
-"units", "velocity", "write_coeff",
-"write_data", "write_restart")
+LAMMPS_COMMANDS = ("angle_coeff", "angle_style", "atom_modify",
+                   "atom_style", "balance", "bond_coeff", "bond_style",
+                   "bond_write", "boundary", "clear", "comm_modify",
+                   "comm_style", "compute_modify", "create_atoms",
+                   "create_bonds", "create_box", "delete_atoms",
+                   "delete_bonds", "dielectric", "dihedral_coeff",
+                   "dihedral_style", "dimension", "displace_atoms",
+                   "dump_modify", "dynamical_matrix", "echo", "elif",
+                   "else", "fix_modify", "group2ndx", "hyper", "if",
+                   "improper_coeff", "improper_style", "include",
+                   "info", "jump", "kim", "kspace_modify",
+                   "kspace_style", "label", "labelmap", "lattice",
+                   "log", "mass", "mdi", "message", "minimize",
+                   "min_modify", "min_style", "molecule", "ndx2group",
+                   "neb", "neb/spin", "neighbor", "neigh_modify",
+                   "newton", "next", "package", "pair_coeff",
+                   "pair_modify", "pair_style", "pair_write",
+                   "partition", "plugin", "prd", "print", "processors",
+                   "python", "quit", "read_data", "read_dump",
+                   "read_restart", "replicate", "rerun", "reset_atoms",
+                   "reset_timestep", "restart", "run", "run_style",
+                   "server", "set", "shell", "special_bonds", "suffix",
+                   "tad", "temper", "temper/grem", "temper/npt", "then",
+                   "thermo", "thermo_modify", "thermo_style",
+                   "third_order", "timer", "timestep", "units",
+                   "velocity", "write_coeff", "write_data",
+                   "write_restart")
 
 #fix ID group-ID style args
 #compute ID group-ID style args

From 6596b343fffaf55a493584e218199f902ab79712 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 9 Jan 2023 13:30:29 -0500
Subject: [PATCH 240/488] sync docs with fire minimizer code features

---
 doc/src/min_modify.rst | 42 +++++++++++++++++++++---------------------
 1 file changed, 21 insertions(+), 21 deletions(-)

diff --git a/doc/src/min_modify.rst b/doc/src/min_modify.rst
index 6b416a9b6a..0624dc7a90 100644
--- a/doc/src/min_modify.rst
+++ b/doc/src/min_modify.rst
@@ -27,7 +27,7 @@ Syntax
          damping = fictitious Gilbert damping for spin minimization (adim)
        *discrete_factor* value = factor
          factor = discretization factor for adaptive spin timestep (adim)
-       *integrator* value = *eulerimplicit* or *verlet*
+       *integrator* value = *eulerimplicit* or *verlet* or *leapfrog* or *eulerexplicit*
          time integration scheme for fire minimization
        *tmax* value = factor
          factor = maximum adaptive timestep for fire minimization (adim)
@@ -127,27 +127,27 @@ procedure.  The *spin_none* is a default value for *line* keyword for
 both *spin/lbfgs* and *spin/cg*\ . Convergence of *spin/lbfgs* can be
 more robust if *spin_cubic* line search is used.
 
-The Newton *integrator* used for *fire* minimization can be selected
-to be either the symplectic Euler (\ *eulerimplicit*\ ) or velocity
-Verlet (\ *verlet*\ ).  *tmax* defines the maximum value for the
-adaptive timestep during a *fire* minimization. It is a multiplication
-factor applied to the current :doc:`timestep <timestep>` (not in time
-unit). For example, *tmax* = 4.0 with a :doc:`timestep <timestep>` of
-2fs, means that the maximum value the timestep can reach during a *fire*
-minimization is 4fs.
-Note that parameter defaults has been chosen to be reliable in most cases,
-but one should consider adjusting :doc:`timestep <timestep>` and *tmax* to
-optimize the minimization for large or complex systems.  Other
-parameters of the *fire* minimization can be tuned (\ *tmin*,
-*delaystep*, *dtgrow*, *dtshrink*, *alpha0*, and
-*alphashrink*\ ). Please refer to the references describing the
-:doc:`min_style <min_style>` *fire*.
-An additional stopping criteria *vdfmax* is used by *fire* in order to avoid
-unnecessary looping when it is reasonable to think the system will not
-be relaxed further.  Note that in this case the system will NOT have
+The Newton *integrator* used for *fire* minimization can be selected to
+be either the symplectic Euler (\ *eulerimplicit*\ ), velocity Verlet (\
+*verlet*\ ), Leapfrog (\ *leapfrog*\ ) or non-symplectic forward Euler
+(\ *eulerexplicit* \). The keyword *tmax* defines the maximum value for
+the adaptive timestep during a *fire* minimization. It is a
+multiplication factor applied to the current :doc:`timestep <timestep>`
+(not in time unit). For example, *tmax* = 4.0 with a :doc:`timestep
+<timestep>` of 2fs, means that the maximum value the timestep can reach
+during a *fire* minimization is 4fs.  Note that parameter defaults has
+been chosen to be reliable in most cases, but one should consider
+adjusting :doc:`timestep <timestep>` and *tmax* to optimize the
+minimization for large or complex systems.  Other parameters of the
+*fire* minimization can be tuned (\ *tmin*, *delaystep*, *dtgrow*,
+*dtshrink*, *alpha0*, and *alphashrink*\ ). Please refer to the
+references describing the :doc:`min_style <min_style>` *fire*.  An
+additional stopping criteria *vdfmax* is used by *fire* in order to
+avoid unnecessary looping when it is reasonable to think the system will
+not be relaxed further.  Note that in this case the system will NOT have
 reached your minimization criteria. This could happen when the system
-comes to be stuck in a local basin of the phase space.  *vdfmax* is
-the maximum number of consecutive iterations with P(t) < 0.
+comes to be stuck in a local basin of the phase space.  *vdfmax* is the
+maximum number of consecutive iterations with P(t) < 0.
 
 The :doc:`min_style <min_style>` *fire* is an optimized implementation of
 :doc:`min_style <min_style>` *fire/old*. It can however behave similarly

From c19641f8b3e775232c2f038cb4ce594ab8b9b769 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 11 Jan 2023 01:04:07 -0500
Subject: [PATCH 241/488] synchronize CMake scripting with upstream

---
 cmake/CMakeLists.txt                      |  97 ++++++++++++++------
 cmake/CMakeSettings.json                  |   6 +-
 cmake/Modules/Documentation.cmake         |   4 +-
 cmake/Modules/FindClangFormat.cmake       |  29 ++++--
 cmake/Modules/LAMMPSInterfacePlugin.cmake | 105 +++++++++++++--------
 cmake/Modules/LAMMPSUtils.cmake           |   8 +-
 cmake/Modules/MPI4WIN.cmake               | 107 ++++++++++++++--------
 cmake/Modules/Packages/COLVARS.cmake      |   4 +-
 cmake/Modules/Packages/GPU.cmake          |  52 +++++++----
 cmake/Modules/Packages/KOKKOS.cmake       |   1 +
 cmake/Modules/Packages/LATTE.cmake        |   5 +-
 cmake/Modules/Packages/ML-PACE.cmake      |   4 +-
 cmake/Modules/Packages/ML-QUIP.cmake      |   4 +-
 cmake/Modules/Packages/PYTHON.cmake       |  20 ++++
 cmake/Modules/StyleHeaderUtils.cmake      |   4 +-
 cmake/Modules/Testing.cmake               |   2 +-
 cmake/Modules/Tools.cmake                 |   2 +-
 cmake/presets/oneapi.cmake                |   6 +-
 unittest/force-styles/CMakeLists.txt      |  29 +++---
 19 files changed, 330 insertions(+), 159 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index b3a5d857e3..c2b59c4417 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -3,6 +3,7 @@
 # This file is part of LAMMPS
 # Created by Christoph Junghans and Richard Berger
 cmake_minimum_required(VERSION 3.10)
+########################################
 # set policy to silence warnings about ignoring <PackageName>_ROOT but use it
 if(POLICY CMP0074)
   cmake_policy(SET CMP0074 NEW)
@@ -16,6 +17,17 @@ endif()
 if(POLICY CMP0109)
   cmake_policy(SET CMP0109 OLD)
 endif()
+# set policy to silence warnings about timestamps of downloaded files. review occasionally if it may be set to NEW
+if(POLICY CMP0135)
+  cmake_policy(SET CMP0135 OLD)
+endif()
+########################################
+# Use CONFIGURE_DEPENDS as option for file(GLOB...) when available
+if(CMAKE_VERSION VERSION_LESS 3.12)
+  unset(CONFIGURE_DEPENDS)
+else()
+  set(CONFIGURE_DEPENDS CONFIGURE_DEPENDS)
+endif()
 ########################################
 
 project(lammps CXX)
@@ -104,7 +116,7 @@ if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
     if(CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.3 OR CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.4)
       set(CMAKE_TUNE_DEFAULT "-xCOMMON-AVX512")
     else()
-      set(CMAKE_TUNE_DEFAULT "-xHost")
+      set(CMAKE_TUNE_DEFAULT "-xHost -fp-model fast=2 -no-prec-div -qoverride-limits -diag-disable=10441 -diag-disable=2196")
     endif()
   endif()
 endif()
@@ -139,13 +151,11 @@ set(CMAKE_CXX_EXTENSIONS OFF CACHE BOOL "Use compiler extensions")
 # ugly hacks for MSVC which by default always reports an old C++ standard in the __cplusplus macro
 # and prints lots of pointless warnings about "unsafe" functions
 if(MSVC)
-  if(CMAKE_CXX_COMPILER_ID STREQUAL "MSVC")
+  if((CMAKE_CXX_COMPILER_ID STREQUAL "MSVC") OR (CMAKE_CXX_COMPILER_ID STREQUAL "Intel"))
     add_compile_options(/Zc:__cplusplus)
     add_compile_options(/wd4244)
     add_compile_options(/wd4267)
-    if(LAMMPS_EXCEPTIONS)
-      add_compile_options(/EHsc)
-    endif()
+    add_compile_options(/EHsc)
   endif()
   add_compile_definitions(_CRT_SECURE_NO_WARNINGS)
 endif()
@@ -158,6 +168,19 @@ endif()
 ########################################################################
 # User input options                                                   #
 ########################################################################
+# set path to python interpreter and thus enforcing python version when
+# in a virtual environment and PYTHON_EXECUTABLE is not set on command line
+if(DEFINED ENV{VIRTUAL_ENV} AND NOT PYTHON_EXECUTABLE)
+  if(CMAKE_HOST_SYSTEM_NAME STREQUAL "Windows")
+    set(PYTHON_EXECUTABLE "$ENV{VIRTUAL_ENV}/Scripts/python.exe")
+  else()
+    set(PYTHON_EXECUTABLE "$ENV{VIRTUAL_ENV}/bin/python")
+  endif()
+  set(Python_EXECUTABLE "${PYTHON_EXECUTABLE}")
+  message(STATUS "Running in virtual environment: $ENV{VIRTUAL_ENV}\n"
+    "   Setting Python interpreter to: ${PYTHON_EXECUTABLE}")
+endif()
+
 set(LAMMPS_MACHINE "" CACHE STRING "Suffix to append to lmp binary (WON'T enable any features automatically")
 mark_as_advanced(LAMMPS_MACHINE)
 if(LAMMPS_MACHINE)
@@ -179,8 +202,8 @@ else()
 endif()
 
 include(GNUInstallDirs)
-file(GLOB ALL_SOURCES ${LAMMPS_SOURCE_DIR}/[^.]*.cpp)
-file(GLOB MAIN_SOURCES ${LAMMPS_SOURCE_DIR}/main.cpp)
+file(GLOB ALL_SOURCES ${CONFIGURE_DEPENDS} ${LAMMPS_SOURCE_DIR}/[^.]*.cpp)
+file(GLOB MAIN_SOURCES ${CONFIGURE_DEPENDS} ${LAMMPS_SOURCE_DIR}/main.cpp)
 list(REMOVE_ITEM ALL_SOURCES ${MAIN_SOURCES})
 add_library(lammps ${ALL_SOURCES})
 
@@ -376,6 +399,7 @@ pkg_depends(DIELECTRIC EXTRA-PAIR)
 pkg_depends(CG-DNA MOLECULE)
 pkg_depends(CG-DNA ASPHERE)
 pkg_depends(ELECTRODE KSPACE)
+pkg_depends(EXTRA-MOLECULE MOLECULE)
 
 # detect if we may enable OpenMP support by default
 set(BUILD_OMP_DEFAULT OFF)
@@ -423,8 +447,8 @@ if(PKG_MSCG OR PKG_ATC OR PKG_AWPMD OR PKG_ML-QUIP OR PKG_LATTE OR PKG_ELECTRODE
       status(FATAL_ERROR "Cannot build internal linear algebra library as CMake build tool lacks Fortran support")
     endif()
     enable_language(Fortran)
-    file(GLOB LAPACK_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/linalg/[^.]*.[fF])
-    add_library(linalg STATIC ${LAPACK_SOURCES})
+    file(GLOB LINALG_SOURCES ${CONFIGURE_DEPENDS} ${LAMMPS_LIB_SOURCE_DIR}/linalg/[^.]*.[fF])
+    add_library(linalg STATIC ${LINALG_SOURCES})
     set_target_properties(linalg PROPERTIES OUTPUT_NAME lammps_linalg${LAMMPS_MACHINE})
     set(BLAS_LIBRARIES "$<TARGET_FILE:linalg>")
     set(LAPACK_LIBRARIES "$<TARGET_FILE:linalg>")
@@ -552,8 +576,8 @@ endforeach()
 foreach(PKG ${STANDARD_PACKAGES})
   set(${PKG}_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/${PKG})
 
-  file(GLOB ${PKG}_SOURCES ${${PKG}_SOURCES_DIR}/[^.]*.cpp)
-  file(GLOB ${PKG}_HEADERS ${${PKG}_SOURCES_DIR}/[^.]*.h)
+  file(GLOB ${PKG}_SOURCES ${CONFIGURE_DEPENDS} ${${PKG}_SOURCES_DIR}/[^.]*.cpp)
+  file(GLOB ${PKG}_HEADERS ${CONFIGURE_DEPENDS} ${${PKG}_SOURCES_DIR}/[^.]*.h)
 
   # check for package files in src directory due to old make system
   DetectBuildSystemConflict(${LAMMPS_SOURCE_DIR} ${${PKG}_SOURCES} ${${PKG}_HEADERS})
@@ -580,8 +604,8 @@ endforeach()
 foreach(PKG ${SUFFIX_PACKAGES})
   set(${PKG}_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/${PKG})
 
-  file(GLOB ${PKG}_SOURCES ${${PKG}_SOURCES_DIR}/[^.]*.cpp)
-  file(GLOB ${PKG}_HEADERS ${${PKG}_SOURCES_DIR}/[^.]*.h)
+  file(GLOB ${PKG}_SOURCES ${CONFIGURE_DEPENDS} ${${PKG}_SOURCES_DIR}/[^.]*.cpp)
+  file(GLOB ${PKG}_HEADERS ${CONFIGURE_DEPENDS} ${${PKG}_SOURCES_DIR}/[^.]*.h)
 
   # check for package files in src directory due to old make system
   DetectBuildSystemConflict(${LAMMPS_SOURCE_DIR} ${${PKG}_SOURCES} ${${PKG}_HEADERS})
@@ -597,10 +621,10 @@ foreach(PKG_LIB POEMS ATC AWPMD H5MD MESONT)
     string(TOLOWER "${PKG_LIB}" PKG_LIB)
     if(PKG_LIB STREQUAL "mesont")
       enable_language(Fortran)
-      file(GLOB_RECURSE ${PKG_LIB}_SOURCES
+      file(GLOB_RECURSE ${PKG_LIB}_SOURCES ${CONFIGURE_DEPENDS}
         ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/[^.]*.f90)
     else()
-      file(GLOB_RECURSE ${PKG_LIB}_SOURCES
+      file(GLOB_RECURSE ${PKG_LIB}_SOURCES ${CONFIGURE_DEPENDS}
         ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/[^.]*.c
         ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/[^.]*.cpp)
     endif()
@@ -719,18 +743,17 @@ list(FIND LANGUAGES "Fortran" _index)
 if(_index GREATER -1)
   target_link_libraries(lammps PRIVATE ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES})
 endif()
-set(LAMMPS_CXX_HEADERS angle.h atom.h bond.h citeme.h comm.h compute.h dihedral.h domain.h error.h fix.h force.h group.h improper.h
-  input.h info.h kspace.h lammps.h lattice.h library.h lmppython.h lmptype.h memory.h modify.h neighbor.h neigh_list.h output.h
-  pair.h pointers.h region.h timer.h universe.h update.h utils.h variable.h)
-if(LAMMPS_EXCEPTIONS)
-  list(APPEND LAMMPS_CXX_HEADERS exceptions.h)
-endif()
+set(LAMMPS_CXX_HEADERS angle.h atom.h bond.h citeme.h comm.h command.h compute.h dihedral.h domain.h
+  error.h exceptions.h fix.h force.h group.h improper.h input.h info.h kspace.h lammps.h lattice.h
+  library.h lmppython.h lmptype.h memory.h modify.h neighbor.h neigh_list.h output.h pair.h
+  platform.h pointers.h region.h timer.h universe.h update.h utils.h variable.h)
+set(LAMMPS_FMT_HEADERS core.h format.h)
 
 set_target_properties(lammps PROPERTIES OUTPUT_NAME lammps${LAMMPS_MACHINE})
 set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION})
 set_target_properties(lammps PROPERTIES PREFIX "lib")
 target_include_directories(lammps PUBLIC $<INSTALL_INTERFACE:${CMAKE_INSTALL_INCLUDEDIR}/lammps>)
-file(MAKE_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps)
+file(MAKE_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps/fmt)
 foreach(_HEADER ${LAMMPS_CXX_HEADERS})
   add_custom_command(OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps/${_HEADER} COMMAND ${CMAKE_COMMAND} -E copy_if_different ${LAMMPS_SOURCE_DIR}/${_HEADER} ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps/${_HEADER} DEPENDS ${LAMMPS_SOURCE_DIR}/${_HEADER})
   add_custom_target(${_HEADER} DEPENDS ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps/${_HEADER})
@@ -739,6 +762,14 @@ foreach(_HEADER ${LAMMPS_CXX_HEADERS})
     install(FILES ${LAMMPS_SOURCE_DIR}/${_HEADER} DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/lammps)
   endif()
 endforeach()
+foreach(_HEADER ${LAMMPS_FMT_HEADERS})
+  add_custom_command(OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps/fmt/${_HEADER} COMMAND ${CMAKE_COMMAND} -E copy_if_different ${LAMMPS_SOURCE_DIR}/fmt/${_HEADER} ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps/fmt/${_HEADER} DEPENDS ${LAMMPS_SOURCE_DIR}/fmt/${_HEADER})
+  add_custom_target(fmt_${_HEADER} DEPENDS ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps/fmt/${_HEADER})
+  add_dependencies(lammps fmt_${_HEADER})
+  if(BUILD_SHARED_LIBS)
+    install(FILES ${LAMMPS_SOURCE_DIR}/fmt/${_HEADER} DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/lammps/fmt)
+  endif()
+endforeach()
 target_include_directories(lammps INTERFACE $<BUILD_INTERFACE:${CMAKE_CURRENT_BINARY_DIR}/includes>)
 add_library(LAMMPS::lammps ALIAS lammps)
 get_target_property(LAMMPS_DEFINES lammps INTERFACE_COMPILE_DEFINITIONS)
@@ -793,9 +824,13 @@ if(BUILD_SHARED_LIBS)
     set(Python_ADDITIONAL_VERSIONS 3.12 3.11 3.10 3.9 3.8 3.7 3.6)
     find_package(PythonInterp) # Deprecated since version 3.12
     if(PYTHONINTERP_FOUND)
-        set(Python_EXECUTABLE ${PYTHON_EXECUTABLE})
+      set(Python_EXECUTABLE ${PYTHON_EXECUTABLE})
     endif()
   else()
+    # backward compatibility
+    if(PYTHON_EXECUTABLE)
+      set(Python_EXECUTABLE ${PYTHON_EXECUTABLE})
+    endif()
     find_package(Python COMPONENTS Interpreter)
   endif()
   if(BUILD_IS_MULTI_CONFIG)
@@ -828,16 +863,25 @@ endif()
 ###############################################################################
 if(BUILD_SHARED_LIBS OR PKG_PYTHON)
   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 3.12 3.11 3.10 3.9 3.8 3.7 3.6)
     find_package(PythonInterp) # Deprecated since version 3.12
     if(PYTHONINTERP_FOUND)
-        set(Python_EXECUTABLE ${PYTHON_EXECUTABLE})
+      set(Python_EXECUTABLE ${PYTHON_EXECUTABLE})
     endif()
   else()
+    # backward compatibility
+    if(PYTHON_EXECUTABLE)
+      set(Python_EXECUTABLE ${PYTHON_EXECUTABLE})
+    endif()
     find_package(Python COMPONENTS Interpreter)
   endif()
   if(Python_EXECUTABLE)
-    file(MAKE_DIRECTORY ${CMAKE_BINARY_DIR}/python)
-    install(CODE "execute_process(COMMAND ${Python_EXECUTABLE} setup.py build -b ${CMAKE_BINARY_DIR}/python install --prefix=${CMAKE_INSTALL_PREFIX} --root=\$ENV{DESTDIR}/ WORKING_DIRECTORY ${LAMMPS_PYTHON_DIR})")
+    file(MAKE_DIRECTORY ${CMAKE_BINARY_DIR}/python/lib)
+    file(MAKE_DIRECTORY ${CMAKE_BINARY_DIR}/python/src)
+    file(COPY ${LAMMPS_SOURCE_DIR}/version.h  DESTINATION ${CMAKE_BINARY_DIR}/python/src)
+    file(COPY ${LAMMPS_PYTHON_DIR}/README ${LAMMPS_PYTHON_DIR}/pyproject.toml ${LAMMPS_PYTHON_DIR}/setup.py ${LAMMPS_PYTHON_DIR}/lammps  DESTINATION ${CMAKE_BINARY_DIR}/python/lib)
+    install(CODE "if(\"\$ENV{DESTDIR}\" STREQUAL \"\")\n execute_process(COMMAND ${Python_EXECUTABLE} -m pip install -v ${CMAKE_BINARY_DIR}/python/lib --prefix=${CMAKE_INSTALL_PREFIX})\n else()\n execute_process(COMMAND ${Python_EXECUTABLE} -m pip install -v ${CMAKE_BINARY_DIR}/python/lib --prefix=${CMAKE_INSTALL_PREFIX} --root=\$ENV{DESTDIR})\n endif()")
   endif()
 endif()
 
@@ -863,6 +907,7 @@ feature_summary(DESCRIPTION "The following tools and libraries have been found a
 message(STATUS "<<< Build configuration >>>
    LAMMPS Version:   ${PROJECT_VERSION}
    Operating System: ${CMAKE_SYSTEM_NAME} ${CMAKE_LINUX_DISTRO} ${CMAKE_DISTRO_VERSION}
+   CMake Version:    ${CMAKE_VERSION}
    Build type:       ${LAMMPS_BUILD_TYPE}
    Install path:     ${CMAKE_INSTALL_PREFIX}
    Generator:        ${CMAKE_GENERATOR} using ${CMAKE_MAKE_PROGRAM}")
diff --git a/cmake/CMakeSettings.json b/cmake/CMakeSettings.json
index c139114c0b..205b443bf1 100644
--- a/cmake/CMakeSettings.json
+++ b/cmake/CMakeSettings.json
@@ -72,7 +72,7 @@
       "configurationType": "Debug",
       "buildRoot": "${workspaceRoot}\\build\\${name}",
       "installRoot": "${workspaceRoot}\\install\\${name}",
-      "cmakeCommandArgs": "-C ${workspaceRoot}\\cmake\\presets\\windows.cmake -DCMAKE_C_COMPILER=clang-cl.exe -DCMAKE_CXX_COMPILER=clang-cl.exe",
+      "cmakeCommandArgs": "-C ${workspaceRoot}\\cmake\\presets\\windows.cmake -DCMAKE_C_COMPILER=clang-cl.exe -DCMAKE_CXX_COMPILER=clang-cl.exe -DBUILD_MPI=off",
       "buildCommandArgs": "",
       "ctestCommandArgs": "",
       "inheritEnvironments": [ "clang_cl_x64" ],
@@ -105,7 +105,7 @@
       "configurationType": "Release",
       "buildRoot": "${workspaceRoot}\\build\\${name}",
       "installRoot": "${workspaceRoot}\\install\\${name}",
-      "cmakeCommandArgs": "-C ${workspaceRoot}\\cmake\\presets\\windows.cmake -DCMAKE_C_COMPILER=clang-cl.exe -DCMAKE_CXX_COMPILER=clang-cl.exe",
+      "cmakeCommandArgs": "-C ${workspaceRoot}\\cmake\\presets\\windows.cmake -DCMAKE_C_COMPILER=clang-cl.exe -DCMAKE_CXX_COMPILER=clang-cl.exe -DBUILD_MPI=off",
       "buildCommandArgs": "",
       "ctestCommandArgs": "-V",
       "inheritEnvironments": [ "clang_cl_x64" ],
@@ -305,4 +305,4 @@
       ]
     }
   ]
-}
+}
\ No newline at end of file
diff --git a/cmake/Modules/Documentation.cmake b/cmake/Modules/Documentation.cmake
index 35661843a2..cffc8888d1 100644
--- a/cmake/Modules/Documentation.cmake
+++ b/cmake/Modules/Documentation.cmake
@@ -17,7 +17,7 @@ if(BUILD_DOC)
   endif()
   find_package(Doxygen 1.8.10 REQUIRED)
 
-  file(GLOB DOC_SOURCES ${LAMMPS_DOC_DIR}/src/[^.]*.rst)
+  file(GLOB DOC_SOURCES ${CONFIGURE_DEPENDS} ${LAMMPS_DOC_DIR}/src/[^.]*.rst)
 
 
   add_custom_command(
@@ -65,7 +65,7 @@ if(BUILD_DOC)
       "${CMAKE_CURRENT_BINARY_DIR}/mathjax.tar.gz"
       EXPECTED_MD5 ${MATHJAX_MD5})
     execute_process(COMMAND ${CMAKE_COMMAND} -E tar xzf mathjax.tar.gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
-    file(GLOB MATHJAX_VERSION_DIR ${CMAKE_CURRENT_BINARY_DIR}/MathJax-*)
+    file(GLOB MATHJAX_VERSION_DIR ${CONFIGURE_DEPENDS} ${CMAKE_CURRENT_BINARY_DIR}/MathJax-*)
     execute_process(COMMAND ${CMAKE_COMMAND} -E rename ${MATHJAX_VERSION_DIR} ${DOC_BUILD_STATIC_DIR}/mathjax)
   endif()
 
diff --git a/cmake/Modules/FindClangFormat.cmake b/cmake/Modules/FindClangFormat.cmake
index 48393f0614..80c3b0d0ae 100644
--- a/cmake/Modules/FindClangFormat.cmake
+++ b/cmake/Modules/FindClangFormat.cmake
@@ -1,5 +1,10 @@
 # Find clang-format
 find_program(ClangFormat_EXECUTABLE NAMES clang-format
+                                          clang-format-15.0
+                                          clang-format-14.0
+                                          clang-format-13.0
+                                          clang-format-12.0
+                                          clang-format-11.0
                                           clang-format-10.0
                                           clang-format-9.0
                                           clang-format-8.0
@@ -14,19 +19,27 @@ if(ClangFormat_EXECUTABLE)
                   OUTPUT_VARIABLE clang_format_version
                   ERROR_QUIET OUTPUT_STRIP_TRAILING_WHITESPACE)
 
-
-  if(clang_format_version MATCHES "^clang-format version .*")
-    # Arch Linux
+  if(clang_format_version MATCHES "^(Ubuntu |)clang-format version .*")
+    # Arch Linux output:
     # clang-format version 10.0.0
-
-    # Ubuntu 18.04 LTS Output
+    #
+    # Ubuntu 18.04 LTS output:
     # clang-format version 6.0.0-1ubuntu2 (tags/RELEASE_600/final)
-    string(REGEX REPLACE "clang-format version ([0-9.]+).*"
-                         "\\1"
+    #
+    # Ubuntu 20.04 LTS output:
+    # clang-format version 10.0.0-4ubuntu1
+    #
+    # Ubuntu 22.04 LTS output:
+    # Ubuntu clang-format version 14.0.0-1ubuntu1
+    #
+    # Fedora 36 output:
+    # clang-format version 14.0.5 (Fedora 14.0.5-1.fc36)
+    string(REGEX REPLACE "^(Ubuntu |)clang-format version ([0-9.]+).*"
+                         "\\2"
                          ClangFormat_VERSION
                          "${clang_format_version}")
   elseif(clang_format_version MATCHES ".*LLVM version .*")
-    # CentOS 7 Output
+    # CentOS 7 output:
     # LLVM (http://llvm.org/):
     #   LLVM version 3.4.2
     #   Optimized build.
diff --git a/cmake/Modules/LAMMPSInterfacePlugin.cmake b/cmake/Modules/LAMMPSInterfacePlugin.cmake
index 95bb707e86..79e9a0955c 100644
--- a/cmake/Modules/LAMMPSInterfacePlugin.cmake
+++ b/cmake/Modules/LAMMPSInterfacePlugin.cmake
@@ -65,7 +65,7 @@ endfunction(validate_option)
 
 # helper function for getting the most recently modified file or folder from a glob pattern
 function(get_newest_file path variable)
-  file(GLOB _dirs ${path})
+  file(GLOB _dirs ${CONFIGURE_DEPENDS} ${path})
   set(_besttime 2000-01-01T00:00:00)
   set(_bestfile "<unknown>")
   foreach(_dir ${_dirs})
@@ -112,45 +112,76 @@ if(BUILD_MPI)
   set(MPI_CXX_SKIP_MPICXX TRUE)
   # We use a non-standard procedure to cross-compile with MPI on Windows
   if((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND CMAKE_CROSSCOMPILING)
-    # Download and configure custom MPICH files for Windows
-    message(STATUS "Downloading and configuring MPICH-1.4.1 for Windows")
-    set(MPICH2_WIN64_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/mpich2-win64-devel.tar.gz" CACHE STRING "URL for MPICH2 (win64) tarball")
-    set(MPICH2_WIN32_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/mpich2-win32-devel.tar.gz" CACHE STRING "URL for MPICH2 (win32) tarball")
-    set(MPICH2_WIN64_DEVEL_MD5 "4939fdb59d13182fd5dd65211e469f14" CACHE STRING "MD5 checksum of MPICH2 (win64) tarball")
-    set(MPICH2_WIN32_DEVEL_MD5 "a61d153500dce44e21b755ee7257e031" CACHE STRING "MD5 checksum of MPICH2 (win32) tarball")
-    mark_as_advanced(MPICH2_WIN64_DEVEL_URL)
-    mark_as_advanced(MPICH2_WIN32_DEVEL_URL)
-    mark_as_advanced(MPICH2_WIN64_DEVEL_MD5)
-    mark_as_advanced(MPICH2_WIN32_DEVEL_MD5)
+    # Download and configure MinGW compatible MPICH development files for Windows
+    option(USE_MSMPI "Use Microsoft's MS-MPI SDK instead of MPICH2-1.4.1" OFF)
+    if(USE_MSMPI)
+      message(STATUS "Downloading and configuring MS-MPI 10.1 for Windows cross-compilation")
+      set(MPICH2_WIN64_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/msmpi-win64-devel.tar.gz" CACHE STRING "URL for MS-MPI (win64) tarball")
+      set(MPICH2_WIN64_DEVEL_MD5 "86314daf1bffb809f1fcbefb8a547490" CACHE STRING "MD5 checksum of MS-MPI (win64) tarball")
+      mark_as_advanced(MPICH2_WIN64_DEVEL_URL)
+      mark_as_advanced(MPICH2_WIN64_DEVEL_MD5)
 
-    include(ExternalProject)
-    if(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86_64")
-      ExternalProject_Add(mpi4win_build
-        URL     ${MPICH2_WIN64_DEVEL_URL}
-        URL_MD5 ${MPICH2_WIN64_DEVEL_MD5}
-        CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
-        BUILD_BYPRODUCTS <SOURCE_DIR>/lib/libmpi.a)
+      include(ExternalProject)
+      if(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86_64")
+        ExternalProject_Add(mpi4win_build
+          URL     ${MPICH2_WIN64_DEVEL_URL}
+          URL_MD5 ${MPICH2_WIN64_DEVEL_MD5}
+          CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
+          BUILD_BYPRODUCTS <SOURCE_DIR>/lib/libmsmpi.a)
+      else()
+        message(FATAL_ERROR "Only x86 64-bit builds are supported with MS-MPI")
+      endif()
+
+      ExternalProject_get_property(mpi4win_build SOURCE_DIR)
+      file(MAKE_DIRECTORY "${SOURCE_DIR}/include")
+      add_library(MPI::MPI_CXX UNKNOWN IMPORTED)
+      set_target_properties(MPI::MPI_CXX PROPERTIES
+        IMPORTED_LOCATION "${SOURCE_DIR}/lib/libmsmpi.a"
+        INTERFACE_INCLUDE_DIRECTORIES "${SOURCE_DIR}/include"
+        INTERFACE_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX")
+      add_dependencies(MPI::MPI_CXX mpi4win_build)
+
+      # set variables for status reporting at the end of CMake run
+      set(MPI_CXX_INCLUDE_PATH "${SOURCE_DIR}/include")
+      set(MPI_CXX_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX")
+      set(MPI_CXX_LIBRARIES "${SOURCE_DIR}/lib/libmsmpi.a")
     else()
-      ExternalProject_Add(mpi4win_build
-        URL     ${MPICH2_WIN32_DEVEL_URL}
-        URL_MD5 ${MPICH2_WIN32_DEVEL_MD5}
-        CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
-        BUILD_BYPRODUCTS <SOURCE_DIR>/lib/libmpi.a)
+      # Download and configure custom MPICH files for Windows
+      message(STATUS "Downloading and configuring MPICH-1.4.1 for Windows")
+      set(MPICH2_WIN64_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/mpich2-win64-devel.tar.gz" CACHE STRING "URL for MPICH2 (win64) tarball")
+      set(MPICH2_WIN64_DEVEL_MD5 "4939fdb59d13182fd5dd65211e469f14" CACHE STRING "MD5 checksum of MPICH2 (win64) tarball")
+      mark_as_advanced(MPICH2_WIN64_DEVEL_URL)
+      mark_as_advanced(MPICH2_WIN64_DEVEL_MD5)
+
+      include(ExternalProject)
+      if(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86_64")
+        ExternalProject_Add(mpi4win_build
+          URL     ${MPICH2_WIN64_DEVEL_URL}
+          URL_MD5 ${MPICH2_WIN64_DEVEL_MD5}
+          CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
+          BUILD_BYPRODUCTS <SOURCE_DIR>/lib/libmpi.a)
+      else()
+        ExternalProject_Add(mpi4win_build
+          URL     ${MPICH2_WIN32_DEVEL_URL}
+          URL_MD5 ${MPICH2_WIN32_DEVEL_MD5}
+          CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
+          BUILD_BYPRODUCTS <SOURCE_DIR>/lib/libmpi.a)
+      endif()
+
+      ExternalProject_get_property(mpi4win_build SOURCE_DIR)
+      file(MAKE_DIRECTORY "${SOURCE_DIR}/include")
+      add_library(MPI::MPI_CXX UNKNOWN IMPORTED)
+      set_target_properties(MPI::MPI_CXX PROPERTIES
+        IMPORTED_LOCATION "${SOURCE_DIR}/lib/libmpi.a"
+        INTERFACE_INCLUDE_DIRECTORIES "${SOURCE_DIR}/include"
+        INTERFACE_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX")
+      add_dependencies(MPI::MPI_CXX mpi4win_build)
+
+      # set variables for status reporting at the end of CMake run
+      set(MPI_CXX_INCLUDE_PATH "${SOURCE_DIR}/include")
+      set(MPI_CXX_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX")
+      set(MPI_CXX_LIBRARIES "${SOURCE_DIR}/lib/libmpi.a")
     endif()
-
-    ExternalProject_get_property(mpi4win_build SOURCE_DIR)
-    file(MAKE_DIRECTORY "${SOURCE_DIR}/include")
-    add_library(MPI::MPI_CXX UNKNOWN IMPORTED)
-    set_target_properties(MPI::MPI_CXX PROPERTIES
-      IMPORTED_LOCATION "${SOURCE_DIR}/lib/libmpi.a"
-      INTERFACE_INCLUDE_DIRECTORIES "${SOURCE_DIR}/include"
-      INTERFACE_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX")
-    add_dependencies(MPI::MPI_CXX mpi4win_build)
-
-    # set variables for status reporting at the end of CMake run
-    set(MPI_CXX_INCLUDE_PATH "${SOURCE_DIR}/include")
-    set(MPI_CXX_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX")
-    set(MPI_CXX_LIBRARIES "${SOURCE_DIR}/lib/libmpi.a")
   else()
     find_package(MPI REQUIRED)
     option(LAMMPS_LONGLONG_TO_LONG "Workaround if your system or MPI version does not recognize 'long long' data types" OFF)
diff --git a/cmake/Modules/LAMMPSUtils.cmake b/cmake/Modules/LAMMPSUtils.cmake
index 561f2168e2..9602379403 100644
--- a/cmake/Modules/LAMMPSUtils.cmake
+++ b/cmake/Modules/LAMMPSUtils.cmake
@@ -41,7 +41,7 @@ endfunction()
 
 # helper function for getting the most recently modified file or folder from a glob pattern
 function(get_newest_file path variable)
-  file(GLOB _dirs ${path})
+  file(GLOB _dirs ${CONFIGURE_DEPENDS} ${path})
   set(_besttime 2000-01-01T00:00:00)
   set(_bestfile "<unknown>")
   foreach(_dir ${_dirs})
@@ -80,8 +80,8 @@ endfunction()
 
 function(check_for_autogen_files source_dir)
     message(STATUS "Running check for auto-generated files from make-based build system")
-    file(GLOB SRC_AUTOGEN_FILES ${source_dir}/style_*.h)
-    file(GLOB SRC_AUTOGEN_PACKAGES ${source_dir}/packages_*.h)
+    file(GLOB SRC_AUTOGEN_FILES ${CONFIGURE_DEPENDS} ${source_dir}/style_*.h)
+    file(GLOB SRC_AUTOGEN_PACKAGES ${CONFIGURE_DEPENDS} ${source_dir}/packages_*.h)
     list(APPEND SRC_AUTOGEN_FILES ${SRC_AUTOGEN_PACKAGES} ${source_dir}/lmpinstalledpkgs.h ${source_dir}/lmpgitversion.h)
     list(APPEND SRC_AUTOGEN_FILES ${SRC_AUTOGEN_PACKAGES} ${source_dir}/mliap_model_python_couple.h ${source_dir}/mliap_model_python_couple.cpp)
     foreach(_SRC ${SRC_AUTOGEN_FILES})
@@ -100,7 +100,7 @@ endfunction()
 
 macro(pkg_depends PKG1 PKG2)
   if(PKG_${PKG1} AND NOT (PKG_${PKG2} OR BUILD_${PKG2}))
-    message(FATAL_ERROR "The ${PKG1} package needs LAMMPS to be build with the ${PKG2} package")
+    message(FATAL_ERROR "The ${PKG1} package needs LAMMPS to be built with the ${PKG2} package")
   endif()
 endmacro()
 
diff --git a/cmake/Modules/MPI4WIN.cmake b/cmake/Modules/MPI4WIN.cmake
index aa0c9e1833..02db6d4744 100644
--- a/cmake/Modules/MPI4WIN.cmake
+++ b/cmake/Modules/MPI4WIN.cmake
@@ -1,39 +1,74 @@
-# Download and configure custom MPICH files for Windows
-message(STATUS "Downloading and configuring MPICH-1.4.1 for Windows")
-set(MPICH2_WIN64_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/mpich2-win64-devel.tar.gz" CACHE STRING "URL for MPICH2 (win64) tarball")
-set(MPICH2_WIN32_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/mpich2-win32-devel.tar.gz" CACHE STRING "URL for MPICH2 (win32) tarball")
-set(MPICH2_WIN64_DEVEL_MD5 "4939fdb59d13182fd5dd65211e469f14" CACHE STRING "MD5 checksum of MPICH2 (win64) tarball")
-set(MPICH2_WIN32_DEVEL_MD5 "a61d153500dce44e21b755ee7257e031" CACHE STRING "MD5 checksum of MPICH2 (win32) tarball")
-mark_as_advanced(MPICH2_WIN64_DEVEL_URL)
-mark_as_advanced(MPICH2_WIN32_DEVEL_URL)
-mark_as_advanced(MPICH2_WIN64_DEVEL_MD5)
-mark_as_advanced(MPICH2_WIN32_DEVEL_MD5)
+# Download and configure MinGW compatible MPICH development files for Windows
+option(USE_MSMPI "Use Microsoft's MS-MPI SDK instead of MPICH2-1.4.1" OFF)
 
-include(ExternalProject)
-if(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86_64")
-  ExternalProject_Add(mpi4win_build
-    URL     ${MPICH2_WIN64_DEVEL_URL}
-    URL_MD5 ${MPICH2_WIN64_DEVEL_MD5}
-    CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
-    BUILD_BYPRODUCTS <SOURCE_DIR>/lib/libmpi.a)
+if(USE_MSMPI)
+  message(STATUS "Downloading and configuring MS-MPI 10.1 for Windows cross-compilation")
+  set(MPICH2_WIN64_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/msmpi-win64-devel.tar.gz" CACHE STRING "URL for MS-MPI (win64) tarball")
+  set(MPICH2_WIN64_DEVEL_MD5 "86314daf1bffb809f1fcbefb8a547490" CACHE STRING "MD5 checksum of MS-MPI (win64) tarball")
+  mark_as_advanced(MPICH2_WIN64_DEVEL_URL)
+  mark_as_advanced(MPICH2_WIN64_DEVEL_MD5)
+
+  include(ExternalProject)
+  if(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86_64")
+    ExternalProject_Add(mpi4win_build
+      URL     ${MPICH2_WIN64_DEVEL_URL}
+      URL_MD5 ${MPICH2_WIN64_DEVEL_MD5}
+      CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
+      BUILD_BYPRODUCTS <SOURCE_DIR>/lib/libmsmpi.a)
+  else()
+    message(FATAL_ERROR "Only x86 64-bit builds are supported with MS-MPI")
+  endif()
+
+  ExternalProject_get_property(mpi4win_build SOURCE_DIR)
+  file(MAKE_DIRECTORY "${SOURCE_DIR}/include")
+  add_library(MPI::MPI_CXX UNKNOWN IMPORTED)
+  set_target_properties(MPI::MPI_CXX PROPERTIES
+    IMPORTED_LOCATION "${SOURCE_DIR}/lib/libmsmpi.a"
+    INTERFACE_INCLUDE_DIRECTORIES "${SOURCE_DIR}/include"
+    INTERFACE_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX")
+  add_dependencies(MPI::MPI_CXX mpi4win_build)
+
+  # set variables for status reporting at the end of CMake run
+  set(MPI_CXX_INCLUDE_PATH "${SOURCE_DIR}/include")
+  set(MPI_CXX_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX")
+  set(MPI_CXX_LIBRARIES "${SOURCE_DIR}/lib/libmsmpi.a")
 else()
-  ExternalProject_Add(mpi4win_build
-    URL     ${MPICH2_WIN32_DEVEL_URL}
-    URL_MD5 ${MPICH2_WIN32_DEVEL_MD5}
-    CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
-    BUILD_BYPRODUCTS <SOURCE_DIR>/lib/libmpi.a)
+  message(STATUS "Downloading and configuring MPICH2-1.4.1 for Windows cross-compilation")
+  set(MPICH2_WIN64_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/mpich2-win64-devel.tar.gz" CACHE STRING "URL for MPICH2 (win64) tarball")
+  set(MPICH2_WIN32_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/mpich2-win32-devel.tar.gz" CACHE STRING "URL for MPICH2 (win32) tarball")
+  set(MPICH2_WIN64_DEVEL_MD5 "4939fdb59d13182fd5dd65211e469f14" CACHE STRING "MD5 checksum of MPICH2 (win64) tarball")
+  set(MPICH2_WIN32_DEVEL_MD5 "a61d153500dce44e21b755ee7257e031" CACHE STRING "MD5 checksum of MPICH2 (win32) tarball")
+  mark_as_advanced(MPICH2_WIN64_DEVEL_URL)
+  mark_as_advanced(MPICH2_WIN32_DEVEL_URL)
+  mark_as_advanced(MPICH2_WIN64_DEVEL_MD5)
+  mark_as_advanced(MPICH2_WIN32_DEVEL_MD5)
+
+  include(ExternalProject)
+  if(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86_64")
+    ExternalProject_Add(mpi4win_build
+      URL     ${MPICH2_WIN64_DEVEL_URL}
+      URL_MD5 ${MPICH2_WIN64_DEVEL_MD5}
+      CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
+      BUILD_BYPRODUCTS <SOURCE_DIR>/lib/libmpi.a)
+  else()
+    ExternalProject_Add(mpi4win_build
+      URL     ${MPICH2_WIN32_DEVEL_URL}
+      URL_MD5 ${MPICH2_WIN32_DEVEL_MD5}
+      CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
+      BUILD_BYPRODUCTS <SOURCE_DIR>/lib/libmpi.a)
+  endif()
+
+  ExternalProject_get_property(mpi4win_build SOURCE_DIR)
+  file(MAKE_DIRECTORY "${SOURCE_DIR}/include")
+  add_library(MPI::MPI_CXX UNKNOWN IMPORTED)
+  set_target_properties(MPI::MPI_CXX PROPERTIES
+    IMPORTED_LOCATION "${SOURCE_DIR}/lib/libmpi.a"
+    INTERFACE_INCLUDE_DIRECTORIES "${SOURCE_DIR}/include"
+    INTERFACE_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX")
+  add_dependencies(MPI::MPI_CXX mpi4win_build)
+
+  # set variables for status reporting at the end of CMake run
+  set(MPI_CXX_INCLUDE_PATH "${SOURCE_DIR}/include")
+  set(MPI_CXX_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX")
+  set(MPI_CXX_LIBRARIES "${SOURCE_DIR}/lib/libmpi.a")
 endif()
-
-ExternalProject_get_property(mpi4win_build SOURCE_DIR)
-file(MAKE_DIRECTORY "${SOURCE_DIR}/include")
-add_library(MPI::MPI_CXX UNKNOWN IMPORTED)
-set_target_properties(MPI::MPI_CXX PROPERTIES
-  IMPORTED_LOCATION "${SOURCE_DIR}/lib/libmpi.a"
-  INTERFACE_INCLUDE_DIRECTORIES "${SOURCE_DIR}/include"
-  INTERFACE_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX")
-add_dependencies(MPI::MPI_CXX mpi4win_build)
-
-# set variables for status reporting at the end of CMake run
-set(MPI_CXX_INCLUDE_PATH "${SOURCE_DIR}/include")
-set(MPI_CXX_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX")
-set(MPI_CXX_LIBRARIES "${SOURCE_DIR}/lib/libmpi.a")
diff --git a/cmake/Modules/Packages/COLVARS.cmake b/cmake/Modules/Packages/COLVARS.cmake
index da5b685536..852cd48f89 100644
--- a/cmake/Modules/Packages/COLVARS.cmake
+++ b/cmake/Modules/Packages/COLVARS.cmake
@@ -1,6 +1,6 @@
 set(COLVARS_SOURCE_DIR ${LAMMPS_LIB_SOURCE_DIR}/colvars)
 
-file(GLOB COLVARS_SOURCES ${COLVARS_SOURCE_DIR}/[^.]*.cpp)
+file(GLOB COLVARS_SOURCES ${CONFIGURE_DEPENDS} ${COLVARS_SOURCE_DIR}/[^.]*.cpp)
 
 option(COLVARS_DEBUG "Debugging messages for Colvars (quite verbose)" OFF)
 
@@ -9,7 +9,7 @@ option(COLVARS_LEPTON "Build and link the Lepton library" ON)
 
 if(COLVARS_LEPTON)
   set(LEPTON_DIR ${LAMMPS_LIB_SOURCE_DIR}/colvars/lepton)
-  file(GLOB LEPTON_SOURCES ${LEPTON_DIR}/src/[^.]*.cpp)
+  file(GLOB LEPTON_SOURCES ${CONFIGURE_DEPENDS} ${LEPTON_DIR}/src/[^.]*.cpp)
   add_library(lepton STATIC ${LEPTON_SOURCES})
   # Change the define below to LEPTON_BUILDING_SHARED_LIBRARY when linking Lepton as a DLL with MSVC
   target_compile_definitions(lepton PRIVATE -DLEPTON_BUILDING_STATIC_LIBRARY)
diff --git a/cmake/Modules/Packages/GPU.cmake b/cmake/Modules/Packages/GPU.cmake
index 75569aa55d..dd66276ae4 100644
--- a/cmake/Modules/Packages/GPU.cmake
+++ b/cmake/Modules/Packages/GPU.cmake
@@ -26,7 +26,7 @@ elseif(GPU_PREC STREQUAL "SINGLE")
   set(GPU_PREC_SETTING "SINGLE_SINGLE")
 endif()
 
-file(GLOB GPU_LIB_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cpp)
+file(GLOB GPU_LIB_SOURCES ${CONFIGURE_DEPENDS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cpp)
 file(MAKE_DIRECTORY ${LAMMPS_LIB_BINARY_DIR}/gpu)
 
 if(GPU_API STREQUAL "CUDA")
@@ -55,7 +55,7 @@ if(GPU_API STREQUAL "CUDA")
   set(GPU_ARCH "sm_50" CACHE STRING "LAMMPS GPU CUDA SM primary architecture (e.g. sm_60)")
 
   # ensure that no *cubin.h files exist from a compile in the lib/gpu folder
-  file(GLOB GPU_LIB_OLD_CUBIN_HEADERS ${LAMMPS_LIB_SOURCE_DIR}/gpu/*_cubin.h)
+  file(GLOB GPU_LIB_OLD_CUBIN_HEADERS ${CONFIGURE_DEPENDS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/*_cubin.h)
   if(GPU_LIB_OLD_CUBIN_HEADERS)
     message(FATAL_ERROR "########################################################################\n"
       "Found file(s) generated by the make-based build system in lib/gpu\n"
@@ -65,15 +65,15 @@ if(GPU_API STREQUAL "CUDA")
       "########################################################################")
   endif()
 
-  file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cu ${CMAKE_CURRENT_SOURCE_DIR}/gpu/[^.]*.cu)
+  file(GLOB GPU_LIB_CU ${CONFIGURE_DEPENDS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cu ${CMAKE_CURRENT_SOURCE_DIR}/gpu/[^.]*.cu)
   list(REMOVE_ITEM GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_pppm.cu)
 
   cuda_include_directories(${LAMMPS_LIB_SOURCE_DIR}/gpu ${LAMMPS_LIB_BINARY_DIR}/gpu)
 
   if(CUDPP_OPT)
     cuda_include_directories(${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini)
-    file(GLOB GPU_LIB_CUDPP_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/[^.]*.cpp)
-    file(GLOB GPU_LIB_CUDPP_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/[^.]*.cu)
+    file(GLOB GPU_LIB_CUDPP_SOURCES ${CONFIGURE_DEPENDS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/[^.]*.cpp)
+    file(GLOB GPU_LIB_CUDPP_CU ${CONFIGURE_DEPENDS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/[^.]*.cu)
   endif()
 
   # build arch/gencode commands for nvcc based on CUDA toolkit version and use choice
@@ -82,6 +82,7 @@ if(GPU_API STREQUAL "CUDA")
 
   # apply the following to build "fat" CUDA binaries only for known CUDA toolkits since version 8.0
   # only the Kepler achitecture and beyond is supported
+  # comparison chart according to: https://en.wikipedia.org/wiki/CUDA#GPUs_supported
   if(CUDA_VERSION VERSION_LESS 8.0)
     message(FATAL_ERROR "CUDA Toolkit version 8.0 or later is required")
   elseif(CUDA_VERSION VERSION_GREATER_EQUAL "12.0")
@@ -120,14 +121,14 @@ if(GPU_API STREQUAL "CUDA")
     if(CUDA_VERSION VERSION_GREATER_EQUAL "11.1")
       string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_86,code=[sm_86,compute_86]")
     endif()
-    # Hopper (GPU Arch 9.0) is supported by CUDA 12.0? and later
+    # Lovelace (GPU Arch 8.9) is supported by CUDA 11.8 and later
+    if(CUDA_VERSION VERSION_GREATER_EQUAL "11.8")
+      string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_90,code=[sm_90,compute_90]")
+    endif()
+    # Hopper (GPU Arch 9.0) is supported by CUDA 12.0 and later
     if(CUDA_VERSION VERSION_GREATER_EQUAL "12.0")
       string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_90,code=[sm_90,compute_90]")
     endif()
-    #    # Lovelace (GPU Arch 9.x) is supported by CUDA 12.0? and later
-    #if(CUDA_VERSION VERSION_GREATER_EQUAL "12.0")
-    #  string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_9x,code=[sm_9x,compute_9x]")
-    #endif()
   endif()
 
   cuda_compile_fatbin(GPU_GEN_OBJS ${GPU_LIB_CU} OPTIONS ${CUDA_REQUEST_PIC}
@@ -182,7 +183,7 @@ elseif(GPU_API STREQUAL "OPENCL")
   include(OpenCLUtils)
   set(OCL_COMMON_HEADERS ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_preprocessor.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_aux_fun1.h)
 
-  file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cu)
+  file(GLOB GPU_LIB_CU ${CONFIGURE_DEPENDS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cu)
   list(REMOVE_ITEM GPU_LIB_CU
     ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne.cu
     ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne_lj.cu
@@ -233,7 +234,8 @@ elseif(GPU_API STREQUAL "OPENCL")
 elseif(GPU_API STREQUAL "HIP")
   if(NOT DEFINED HIP_PATH)
       if(NOT DEFINED ENV{HIP_PATH})
-          set(HIP_PATH "/opt/rocm/hip" CACHE PATH "Path to HIP installation")
+          message(FATAL_ERROR "GPU_API=HIP requires HIP_PATH to be defined.\n"
+          "Either pass the HIP_PATH as a CMake option via -DHIP_PATH=... or set the HIP_PATH environment variable.")
       else()
           set(HIP_PATH $ENV{HIP_PATH} CACHE PATH "Path to HIP installation")
       endif()
@@ -261,6 +263,8 @@ elseif(GPU_API STREQUAL "HIP")
 
   if(HIP_PLATFORM STREQUAL "hcc" OR HIP_PLATFORM STREQUAL "amd")
     set(HIP_ARCH "gfx906" CACHE STRING "HIP target architecture")
+  elseif(HIP_PLATFORM STREQUAL "spirv")
+    set(HIP_ARCH "spirv" CACHE STRING "HIP target architecture")
   elseif(HIP_PLATFORM STREQUAL "nvcc")
     find_package(CUDA REQUIRED)
     set(HIP_ARCH "sm_50" CACHE STRING "HIP primary CUDA architecture (e.g. sm_60)")
@@ -273,6 +277,7 @@ elseif(GPU_API STREQUAL "HIP")
     else()
       # build arch/gencode commands for nvcc based on CUDA toolkit version and use choice
       # --arch translates directly instead of JIT, so this should be for the preferred or most common architecture
+      # comparison chart according to: https://en.wikipedia.org/wiki/CUDA#GPUs_supported
       set(HIP_CUDA_GENCODE "-arch=${HIP_ARCH}")
       # Kepler (GPU Arch 3.0) is supported by CUDA 5 to CUDA 10.2
       if((CUDA_VERSION VERSION_GREATER_EQUAL "5.0") AND (CUDA_VERSION VERSION_LESS "11.0"))
@@ -302,14 +307,22 @@ elseif(GPU_API STREQUAL "HIP")
       if(CUDA_VERSION VERSION_GREATER_EQUAL "11.0")
         string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_80,code=[sm_80,compute_80]")
       endif()
-      # Hopper (GPU Arch 9.0) is supported by CUDA 12.0? and later
+      # Ampere (GPU Arch 8.6) is supported by CUDA 11.1 and later
+      if(CUDA_VERSION VERSION_GREATER_EQUAL "11.1")
+        string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_86,code=[sm_86,compute_86]")
+      endif()
+      # Lovelace (GPU Arch 8.9) is supported by CUDA 11.8 and later
+      if(CUDA_VERSION VERSION_GREATER_EQUAL "11.8")
+        string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_90,code=[sm_90,compute_90]")
+      endif()
+      # Hopper (GPU Arch 9.0) is supported by CUDA 12.0 and later
       if(CUDA_VERSION VERSION_GREATER_EQUAL "12.0")
-        string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_90,code=[sm_90,compute_90]")
+        string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_90,code=[sm_90,compute_90]")
       endif()
     endif()
   endif()
 
-  file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cu ${CMAKE_CURRENT_SOURCE_DIR}/gpu/[^.]*.cu)
+  file(GLOB GPU_LIB_CU ${CONFIGURE_DEPENDS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cu ${CMAKE_CURRENT_SOURCE_DIR}/gpu/[^.]*.cu)
   list(REMOVE_ITEM GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_pppm.cu)
 
   set(GPU_LIB_CU_HIP "")
@@ -340,7 +353,14 @@ elseif(GPU_API STREQUAL "HIP")
           VERBATIM COMMAND ${HIP_HIPCC_EXECUTABLE} --fatbin --use_fast_math -DUSE_HIP -D_${GPU_PREC_SETTING} -DLAMMPS_${LAMMPS_SIZES} ${HIP_CUDA_GENCODE} -I${LAMMPS_LIB_SOURCE_DIR}/gpu -o ${CUBIN_FILE} ${CU_FILE}
           DEPENDS ${CU_FILE}
           COMMENT "Generating ${CU_NAME}.cubin")
-    endif()
+    elseif(HIP_PLATFORM STREQUAL "spirv")
+      configure_file(${CU_FILE} ${CU_CPP_FILE} COPYONLY)
+
+      add_custom_command(OUTPUT ${CUBIN_FILE}
+        VERBATIM COMMAND ${HIP_HIPCC_EXECUTABLE} -c -O3 -DUSE_HIP -D_${GPU_PREC_SETTING} -DLAMMPS_${LAMMPS_SIZES} -I${LAMMPS_LIB_SOURCE_DIR}/gpu -o ${CUBIN_FILE} ${CU_CPP_FILE}
+        DEPENDS ${CU_CPP_FILE}
+        COMMENT "Gerating ${CU_NAME}.cubin")
+      endif()
 
     add_custom_command(OUTPUT ${CUBIN_H_FILE}
       COMMAND ${CMAKE_COMMAND} -D SOURCE_DIR=${CMAKE_CURRENT_SOURCE_DIR} -D VARNAME=${CU_NAME} -D HEADER_FILE=${CUBIN_H_FILE} -D SOURCE_FILE=${CUBIN_FILE} -P ${CMAKE_CURRENT_SOURCE_DIR}/Modules/GenerateBinaryHeader.cmake
diff --git a/cmake/Modules/Packages/KOKKOS.cmake b/cmake/Modules/Packages/KOKKOS.cmake
index a348d9133f..086eb9050f 100644
--- a/cmake/Modules/Packages/KOKKOS.cmake
+++ b/cmake/Modules/Packages/KOKKOS.cmake
@@ -3,6 +3,7 @@
 if(CMAKE_CXX_STANDARD LESS 14)
   message(FATAL_ERROR "The KOKKOS package requires the C++ standard to be set to at least C++14")
 endif()
+
 ########################################################################
 # consistency checks and Kokkos options/settings required by LAMMPS
 if(Kokkos_ENABLE_CUDA)
diff --git a/cmake/Modules/Packages/LATTE.cmake b/cmake/Modules/Packages/LATTE.cmake
index a96e850f7e..d7793fa257 100644
--- a/cmake/Modules/Packages/LATTE.cmake
+++ b/cmake/Modules/Packages/LATTE.cmake
@@ -23,8 +23,9 @@ if(DOWNLOAD_LATTE)
   # CMake cannot pass BLAS or LAPACK library variable to external project if they are a list
   list(LENGTH BLAS_LIBRARIES} NUM_BLAS)
   list(LENGTH LAPACK_LIBRARIES NUM_LAPACK)
-  if((NUM_BLAS GREATER 1) OR (NUM_LAPACK GREATER 1))
-    message(FATAL_ERROR "Cannot compile downloaded LATTE library due to a technical limitation")
+  if((NUM_BLAS GREATER 1) OR (NUM_LAPACK GREATER 1) AND NOT USE_INTERNAL_LINALG)
+    message(FATAL_ERROR "Cannot compile downloaded LATTE library due to a technical limitation. "
+                        "Try to configure LAMMPS with '-D USE_INTERNAL_LINALG=on' added as a workaround.")
   endif()
 
   include(ExternalProject)
diff --git a/cmake/Modules/Packages/ML-PACE.cmake b/cmake/Modules/Packages/ML-PACE.cmake
index c553809ff1..42b7ced20a 100644
--- a/cmake/Modules/Packages/ML-PACE.cmake
+++ b/cmake/Modules/Packages/ML-PACE.cmake
@@ -22,8 +22,8 @@ set(YAML_CPP_BUILD_TOOLS OFF)
 add_subdirectory(${lib-pace}/yaml-cpp build-yaml-cpp)
 set(YAML_CPP_INCLUDE_DIR ${lib-pace}/yaml-cpp/include)
 
-file(GLOB PACE_EVALUATOR_INCLUDE_DIR ${lib-pace}/ML-PACE)
-file(GLOB PACE_EVALUATOR_SOURCES ${lib-pace}/ML-PACE/*.cpp)
+file(GLOB PACE_EVALUATOR_INCLUDE_DIR ${CONFIGURE_DEPENDS} ${lib-pace}/ML-PACE)
+file(GLOB PACE_EVALUATOR_SOURCES ${CONFIGURE_DEPENDS} ${lib-pace}/ML-PACE/*.cpp)
 list(FILTER PACE_EVALUATOR_SOURCES EXCLUDE REGEX pair_pace.cpp)
 
 add_library(pace STATIC ${PACE_EVALUATOR_SOURCES})
diff --git a/cmake/Modules/Packages/ML-QUIP.cmake b/cmake/Modules/Packages/ML-QUIP.cmake
index 56221accab..10e0f38b78 100644
--- a/cmake/Modules/Packages/ML-QUIP.cmake
+++ b/cmake/Modules/Packages/ML-QUIP.cmake
@@ -58,12 +58,12 @@ if(DOWNLOAD_QUIP)
     BUILD_COMMAND env QUIP_ARCH=lammps make libquip
     INSTALL_COMMAND ""
     BUILD_IN_SOURCE YES
-    BUILD_BYPRODUCTS <SOURCE_DIR>/build/lammps/libquip.a
+    BUILD_BYPRODUCTS <SOURCE_DIR>/build/lammps/${CMAKE_STATIC_LIBRARY_PREFIX}quip${CMAKE_STATIC_LIBRARY_SUFFIX}
   )
   ExternalProject_get_property(quip_build SOURCE_DIR)
   add_library(LAMMPS::QUIP UNKNOWN IMPORTED)
   set_target_properties(LAMMPS::QUIP PROPERTIES
-    IMPORTED_LOCATION "${SOURCE_DIR}/build/lammps/libquip.a"
+    IMPORTED_LOCATION "${SOURCE_DIR}/build/lammps/${CMAKE_STATIC_LIBRARY_PREFIX}quip${CMAKE_STATIC_LIBRARY_SUFFIX}"
     INTERFACE_LINK_LIBRARIES "${LAPACK_LIBRARIES}")
   target_link_libraries(lammps PRIVATE LAMMPS::QUIP)
   add_dependencies(LAMMPS::QUIP quip_build)
diff --git a/cmake/Modules/Packages/PYTHON.cmake b/cmake/Modules/Packages/PYTHON.cmake
index c94db88073..4a2925fe31 100644
--- a/cmake/Modules/Packages/PYTHON.cmake
+++ b/cmake/Modules/Packages/PYTHON.cmake
@@ -1,8 +1,28 @@
 if(CMAKE_VERSION VERSION_LESS 3.12)
+  if(NOT PYTHON_VERSION_STRING)
+    set(Python_ADDITIONAL_VERSIONS 3.12 3.11 3.10 3.9 3.8 3.7 3.6)
+    # search for interpreter first, so we have a consistent library
+    find_package(PythonInterp) # Deprecated since version 3.12
+    if(PYTHONINTERP_FOUND)
+      set(Python_EXECUTABLE ${PYTHON_EXECUTABLE})
+    endif()
+  endif()
+  # search for the library matching the selected interpreter
+  set(Python_ADDITIONAL_VERSIONS ${PYTHON_VERSION_MAJOR}.${PYTHON_VERSION_MINOR})
   find_package(PythonLibs REQUIRED) # Deprecated since version 3.12
+  if(NOT (PYTHON_VERSION_STRING STREQUAL PYTHONLIBS_VERSION_STRING))
+    message(FATAL_ERROR "Python Library version ${PYTHONLIBS_VERSION_STRING} does not match Interpreter version ${PYTHON_VERSION_STRING}")
+  endif()
   target_include_directories(lammps PRIVATE ${PYTHON_INCLUDE_DIRS})
   target_link_libraries(lammps PRIVATE ${PYTHON_LIBRARIES})
 else()
+  if(NOT Python_INTERPRETER)
+    # backward compatibility
+    if(PYTHON_EXECUTABLE)
+      set(Python_EXECUTABLE ${PYTHON_EXECUTABLE})
+    endif()
+    find_package(Python COMPONENTS Interpreter)
+  endif()
   find_package(Python REQUIRED COMPONENTS Interpreter Development)
   target_link_libraries(lammps PRIVATE Python::Python)
 endif()
diff --git a/cmake/Modules/StyleHeaderUtils.cmake b/cmake/Modules/StyleHeaderUtils.cmake
index 7590d822eb..3df98a27de 100644
--- a/cmake/Modules/StyleHeaderUtils.cmake
+++ b/cmake/Modules/StyleHeaderUtils.cmake
@@ -1,5 +1,5 @@
 function(FindStyleHeaders path style_class file_pattern headers)
-    file(GLOB files "${path}/${file_pattern}*.h")
+    file(GLOB files ${CONFIGURE_DEPENDS} "${path}/${file_pattern}*.h")
     get_property(hlist GLOBAL PROPERTY ${headers})
 
     foreach(file_name ${files})
@@ -184,7 +184,7 @@ endfunction(DetectBuildSystemConflict)
 
 
 function(FindPackagesHeaders path style_class file_pattern headers)
-    file(GLOB files "${path}/${file_pattern}*.h")
+    file(GLOB files ${CONFIGURE_DEPENDS} "${path}/${file_pattern}*.h")
     get_property(plist GLOBAL PROPERTY ${headers})
 
     foreach(file_name ${files})
diff --git a/cmake/Modules/Testing.cmake b/cmake/Modules/Testing.cmake
index 2bb9c4757b..c82114a1dd 100644
--- a/cmake/Modules/Testing.cmake
+++ b/cmake/Modules/Testing.cmake
@@ -6,7 +6,7 @@ if(ENABLE_TESTING)
   find_program(VALGRIND_BINARY NAMES valgrind)
   # generate custom suppression file
   file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/lammps.supp "\n")
-  file(GLOB VALGRIND_SUPPRESSION_FILES ${LAMMPS_TOOLS_DIR}/valgrind/[^.]*.supp)
+  file(GLOB VALGRIND_SUPPRESSION_FILES ${CONFIGURE_DEPENDS} ${LAMMPS_TOOLS_DIR}/valgrind/[^.]*.supp)
   foreach(SUPP ${VALGRIND_SUPPRESSION_FILES})
     file(READ ${SUPP} SUPPRESSIONS)
     file(APPEND ${CMAKE_CURRENT_BINARY_DIR}/lammps.supp "${SUPPRESSIONS}")
diff --git a/cmake/Modules/Tools.cmake b/cmake/Modules/Tools.cmake
index d2758f1f24..75e4333abd 100644
--- a/cmake/Modules/Tools.cmake
+++ b/cmake/Modules/Tools.cmake
@@ -26,7 +26,7 @@ if(BUILD_TOOLS)
 
   enable_language(C)
   get_filename_component(MSI2LMP_SOURCE_DIR ${LAMMPS_TOOLS_DIR}/msi2lmp/src ABSOLUTE)
-  file(GLOB MSI2LMP_SOURCES ${MSI2LMP_SOURCE_DIR}/[^.]*.c)
+  file(GLOB MSI2LMP_SOURCES ${CONFIGURE_DEPENDS} ${MSI2LMP_SOURCE_DIR}/[^.]*.c)
   add_executable(msi2lmp ${MSI2LMP_SOURCES})
   if(STANDARD_MATH_LIB)
     target_link_libraries(msi2lmp PRIVATE ${STANDARD_MATH_LIB})
diff --git a/cmake/presets/oneapi.cmake b/cmake/presets/oneapi.cmake
index 403494c409..2aacf1a1f5 100644
--- a/cmake/presets/oneapi.cmake
+++ b/cmake/presets/oneapi.cmake
@@ -18,11 +18,11 @@ set(MPI_CXX_COMPILER "mpicxx" CACHE STRING "" FORCE)
 
 unset(HAVE_OMP_H_INCLUDE CACHE)
 set(OpenMP_C "icx" CACHE STRING "" FORCE)
-set(OpenMP_C_FLAGS "-qopenmp" CACHE STRING "" FORCE)
+set(OpenMP_C_FLAGS "-qopenmp -qopenmp-simd" CACHE STRING "" FORCE)
 set(OpenMP_C_LIB_NAMES "omp" CACHE STRING "" FORCE)
 set(OpenMP_CXX "icpx" CACHE STRING "" FORCE)
-set(OpenMP_CXX_FLAGS "-qopenmp" CACHE STRING "" FORCE)
+set(OpenMP_CXX_FLAGS "-qopenmp -qopenmp-simd" CACHE STRING "" FORCE)
 set(OpenMP_CXX_LIB_NAMES "omp" CACHE STRING "" FORCE)
-set(OpenMP_Fortran_FLAGS "-qopenmp" CACHE STRING "" FORCE)
+set(OpenMP_Fortran_FLAGS "-qopenmp -qopenmp-simd" CACHE STRING "" FORCE)
 set(OpenMP_omp_LIBRARY "libiomp5.so" CACHE PATH "" FORCE)
 
diff --git a/unittest/force-styles/CMakeLists.txt b/unittest/force-styles/CMakeLists.txt
index 16a704ce57..193859ef47 100644
--- a/unittest/force-styles/CMakeLists.txt
+++ b/unittest/force-styles/CMakeLists.txt
@@ -36,7 +36,11 @@ if(Python_EXECUTABLE)
     COMMENT "Check completeness of force style tests")
 endif()
 
-set(TEST_INPUT_FOLDER ${CMAKE_CURRENT_SOURCE_DIR}/tests)
+if(CMAKE_SYSTEM_NAME STREQUAL "Windows")
+  string(REPLACE "/" "\\\\" TEST_INPUT_FOLDER "${CMAKE_CURRENT_SOURCE_DIR}/tests")
+else()
+  set(TEST_INPUT_FOLDER ${CMAKE_CURRENT_SOURCE_DIR}/tests)
+endif()
 add_library(style_tests STATIC yaml_writer.cpp error_stats.cpp test_config_reader.cpp test_main.cpp)
 if(YAML_FOUND)
   target_compile_definitions(style_tests PRIVATE TEST_INPUT_FOLDER=${TEST_INPUT_FOLDER})
@@ -75,6 +79,7 @@ else()
   set(FORCE_TEST_ENVIRONMENT PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH})
 endif()
 list(APPEND FORCE_TEST_ENVIRONMENT "PYTHONUNBUFFERED=1")
+list(APPEND FORCE_TEST_ENVIRONMENT "PYTHONDONTWRITEBYTECODE=1")
 list(APPEND FORCE_TEST_ENVIRONMENT "OMP_PROC_BIND=false")
 list(APPEND FORCE_TEST_ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
 get_property(BUILD_IS_MULTI_CONFIG GLOBAL PROPERTY GENERATOR_IS_MULTI_CONFIG)
@@ -92,7 +97,7 @@ else()
 endif()
 
 # tests for molecular systems and related pair styles
-file(GLOB MOL_PAIR_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/mol-pair-*.yaml)
+file(GLOB MOL_PAIR_TESTS LIST_DIRECTORIES false ${CONFIGURE_DEPENDS} ${TEST_INPUT_FOLDER}/mol-pair-*.yaml)
 # cannot test MSM with single precision data
 if(FFT_SINGLE)
   list(FILTER MOL_PAIR_TESTS EXCLUDE REGEX "msm")
@@ -110,7 +115,7 @@ foreach(TEST ${MOL_PAIR_TESTS})
 endforeach()
 
 # tests for metal-like atomic systems and related pair styles
-file(GLOB ATOMIC_PAIR_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/atomic-pair-*.yaml)
+file(GLOB ATOMIC_PAIR_TESTS LIST_DIRECTORIES false ${CONFIGURE_DEPENDS} ${TEST_INPUT_FOLDER}/atomic-pair-*.yaml)
 foreach(TEST ${ATOMIC_PAIR_TESTS})
   string(REGEX REPLACE "^.*atomic-pair-(.*)\.yaml" "AtomicPairStyle:\\1" TNAME ${TEST})
   extract_tags(TEST_TAGS ${TEST})
@@ -124,7 +129,7 @@ foreach(TEST ${ATOMIC_PAIR_TESTS})
 endforeach()
 
 # tests for Si-like manybody systems and related pair styles
-file(GLOB MANYBODY_PAIR_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/manybody-pair-*.yaml)
+file(GLOB MANYBODY_PAIR_TESTS LIST_DIRECTORIES false ${CONFIGURE_DEPENDS} ${TEST_INPUT_FOLDER}/manybody-pair-*.yaml)
 foreach(TEST ${MANYBODY_PAIR_TESTS})
   string(REGEX REPLACE "^.*manybody-pair-(.*)\.yaml" "ManybodyPairStyle:\\1" TNAME ${TEST})
   extract_tags(TEST_TAGS ${TEST})
@@ -141,7 +146,7 @@ endforeach()
 add_executable(test_bond_style test_bond_style.cpp)
 target_link_libraries(test_bond_style PRIVATE lammps style_tests)
 
-file(GLOB BOND_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/bond-*.yaml)
+file(GLOB BOND_TESTS LIST_DIRECTORIES false ${CONFIGURE_DEPENDS} ${TEST_INPUT_FOLDER}/bond-*.yaml)
 foreach(TEST ${BOND_TESTS})
   string(REGEX REPLACE "^.*bond-(.*)\.yaml" "BondStyle:\\1" TNAME ${TEST})
   extract_tags(TEST_TAGS ${TEST})
@@ -158,7 +163,7 @@ endforeach()
 add_executable(test_angle_style test_angle_style.cpp)
 target_link_libraries(test_angle_style PRIVATE lammps style_tests)
 
-file(GLOB ANGLE_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/angle-*.yaml)
+file(GLOB ANGLE_TESTS LIST_DIRECTORIES false ${CONFIGURE_DEPENDS} ${TEST_INPUT_FOLDER}/angle-*.yaml)
 foreach(TEST ${ANGLE_TESTS})
   string(REGEX REPLACE "^.*angle-(.*)\.yaml" "AngleStyle:\\1" TNAME ${TEST})
   extract_tags(TEST_TAGS ${TEST})
@@ -172,7 +177,7 @@ foreach(TEST ${ANGLE_TESTS})
 endforeach()
 
 # kspace style tester, currently uses the pair style tool
-file(GLOB KSPACE_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/kspace-*.yaml)
+file(GLOB KSPACE_TESTS LIST_DIRECTORIES false ${CONFIGURE_DEPENDS} ${TEST_INPUT_FOLDER}/kspace-*.yaml)
 # cannot test MSM with single precision data
 if(FFT_SINGLE)
   list(FILTER KSPACE_TESTS EXCLUDE REGEX "msm")
@@ -197,7 +202,7 @@ endif()
 target_link_libraries(test_fix_timestep PRIVATE lammps style_tests)
 
 # tests for timestep related fixes (time integration, thermostat, force manipulation, constraints/restraints)
-file(GLOB FIX_TIMESTEP_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/fix-timestep-*.yaml)
+file(GLOB FIX_TIMESTEP_TESTS LIST_DIRECTORIES false ${CONFIGURE_DEPENDS} ${TEST_INPUT_FOLDER}/fix-timestep-*.yaml)
 foreach(TEST ${FIX_TIMESTEP_TESTS})
   string(REGEX REPLACE "^.*fix-timestep-(.*)\.yaml" "FixTimestep:\\1" TNAME ${TEST})
   extract_tags(TEST_TAGS ${TEST})
@@ -209,7 +214,7 @@ foreach(TEST ${FIX_TIMESTEP_TESTS})
 if(WIN32)
   set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}\\\;${LAMMPS_PYTHON_DIR}")
 else()
-  set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:${LAMMPS_PYTHON_DIR}:$ENV{PYTHONPATH}")
+  set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:${LAMMPS_PYTHON_DIR}:$ENV{PYTHONPATH};PYTHONDONTWRITEBYTECODE=1")
 endif()
   set_tests_properties(${TNAME} PROPERTIES LABELS "${TEST_TAGS}")
 endforeach()
@@ -218,7 +223,7 @@ endforeach()
 add_executable(test_dihedral_style test_dihedral_style.cpp)
 target_link_libraries(test_dihedral_style PRIVATE lammps style_tests)
 
-file(GLOB DIHEDRAL_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/dihedral-*.yaml)
+file(GLOB DIHEDRAL_TESTS LIST_DIRECTORIES false ${CONFIGURE_DEPENDS} ${TEST_INPUT_FOLDER}/dihedral-*.yaml)
 foreach(TEST ${DIHEDRAL_TESTS})
   string(REGEX REPLACE "^.*dihedral-(.*)\.yaml" "DihedralStyle:\\1" TNAME ${TEST})
   extract_tags(TEST_TAGS ${TEST})
@@ -227,7 +232,7 @@ foreach(TEST ${DIHEDRAL_TESTS})
     continue()
   endif()
   add_test(NAME ${TNAME} COMMAND test_dihedral_style ${TEST})
-  set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH}")
+  set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH};PYTHONDONTWRITEBYTECODE=1")
   set_tests_properties(${TNAME} PROPERTIES LABELS "${TEST_TAGS}")
 endforeach()
 
@@ -235,7 +240,7 @@ endforeach()
 add_executable(test_improper_style test_improper_style.cpp)
 target_link_libraries(test_improper_style PRIVATE lammps style_tests)
 
-file(GLOB IMPROPER_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/improper-*.yaml)
+file(GLOB IMPROPER_TESTS LIST_DIRECTORIES false ${CONFIGURE_DEPENDS} ${TEST_INPUT_FOLDER}/improper-*.yaml)
 foreach(TEST ${IMPROPER_TESTS})
   string(REGEX REPLACE "^.*improper-(.*)\.yaml" "ImproperStyle:\\1" TNAME ${TEST})
   extract_tags(TEST_TAGS ${TEST})

From a8d3c43a77ec6b41015ae09b960585a0bd4994e1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 11 Jan 2023 01:26:35 -0500
Subject: [PATCH 242/488] update version

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

diff --git a/doc/lammps.1 b/doc/lammps.1
index 586627258e..bfcf65f935 100644
--- a/doc/lammps.1
+++ b/doc/lammps.1
@@ -1,7 +1,7 @@
-.TH LAMMPS "1" "23 June 2022" "2022-6-23"
+.TH LAMMPS "1" "23 June 2022 - Update 3" "2022-6-23"
 .SH NAME
 .B LAMMPS
-\- Molecular Dynamics Simulator.  Version 23 June 2022
+\- Molecular Dynamics Simulator.  Version 23 June 2022 - Update 3
 
 .SH SYNOPSIS
 .B lmp
diff --git a/src/version.h b/src/version.h
index f4552978eb..7b33f70527 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1,2 +1,2 @@
 #define LAMMPS_VERSION "23 Jun 2022"
-#define LAMMPS_UPDATE "Update 2"
+#define LAMMPS_UPDATE "Update 3"

From 011f2651ee6ecd1d41251c871705c4eac8351105 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 11 Jan 2023 01:26:48 -0500
Subject: [PATCH 243/488] update

---
 doc/Makefile                     |   7 +-
 doc/README                       |   5 +-
 doc/documentation_conventions.md | 113 +++++++++++++++++--------------
 3 files changed, 72 insertions(+), 53 deletions(-)

diff --git a/doc/Makefile b/doc/Makefile
index 3a4a71bd54..faf10f5f7f 100644
--- a/doc/Makefile
+++ b/doc/Makefile
@@ -45,7 +45,7 @@ SPHINXEXTRA = -j $(shell $(PYTHON) -c 'import multiprocessing;print(multiprocess
 # we only want to use explicitly listed files.
 DOXYFILES      = $(shell sed -n -e 's/\#.*$$//' -e '/^ *INPUT \+=/,/^[A-Z_]\+ \+=/p' doxygen/Doxyfile.in | sed -e 's/@LAMMPS_SOURCE_DIR@/..\/src/g' -e 's/\\//g' -e 's/ \+/ /' -e 's/[A-Z_]\+ \+= *\(YES\|NO\|\)//') 
 
-.PHONY: help clean-all clean clean-spelling epub mobi html pdf spelling anchor_check style_check char_check xmlgen fasthtml
+.PHONY: help clean-all clean clean-spelling epub mobi html pdf spelling anchor_check style_check char_check role_check xmlgen fasthtml
 
 # ------------------------------------------
 
@@ -96,6 +96,7 @@ html: xmlgen $(VENV) $(SPHINXCONFIG)/conf.py $(ANCHORCHECK) $(MATHJAX)
 		rst_anchor_check src/*.rst ;\
 		python $(BUILDDIR)/utils/check-packages.py -s ../src -d src ;\
 		env LC_ALL=C grep -n '[^ -~]' $(RSTDIR)/*.rst ;\
+		env LC_ALL=C grep -n ' :[a-z]\+`' $(RSTDIR)/*.rst ;\
 		python $(BUILDDIR)/utils/check-styles.py -s ../src -d src ;\
 		echo "############################################" ;\
 		deactivate ;\
@@ -175,6 +176,7 @@ pdf: xmlgen $(VENV) $(SPHINXCONFIG)/conf.py $(ANCHORCHECK)
 		rst_anchor_check src/*.rst ;\
 		python utils/check-packages.py -s ../src -d src ;\
 		env LC_ALL=C grep -n '[^ -~]' $(RSTDIR)/*.rst ;\
+		env LC_ALL=C grep -n ' :[a-z]\+`' $(RSTDIR)/*.rst ;\
 		python utils/check-styles.py -s ../src -d src ;\
 		echo "############################################" ;\
 		deactivate ;\
@@ -220,6 +222,9 @@ package_check : $(VENV)
 char_check :
 	@( env LC_ALL=C grep -n '[^ -~]' $(RSTDIR)/*.rst && exit 1 || : )
 
+role_check :
+	@( env LC_ALL=C grep -n ' :[a-z]\+`' $(RSTDIR)/*.rst && exit 1 || : )
+
 xmlgen : doxygen/xml/index.xml
 
 doxygen/Doxyfile: doxygen/Doxyfile.in
diff --git a/doc/README b/doc/README
index fed2e515b3..de956a96bb 100644
--- a/doc/README
+++ b/doc/README
@@ -40,8 +40,9 @@ environment and local folders.
 Installing prerequisites for the documentation build
 
 To run the HTML documention build toolchain, python 3.x, doxygen, git,
-and virtualenv have to be installed.  Also internet access is initially
-required to download external files and tools.
+and the venv python module have to be installed if not already available.
+Also internet access is initially required to download external files
+and tools.
 
 Building the PDF format manual requires in addition a compatible LaTeX
 installation with support for PDFLaTeX and several add-on LaTeX packages
diff --git a/doc/documentation_conventions.md b/doc/documentation_conventions.md
index c8e61e3706..c4757b85e9 100644
--- a/doc/documentation_conventions.md
+++ b/doc/documentation_conventions.md
@@ -4,45 +4,44 @@ This purpose of this document is to provide a point of reference
 for LAMMPS developers and contributors as to what conventions
 should be used to structure and format files in the LAMMPS manual.
 
-Last change: 2020-04-23
+Last change: 2022-12-30
 
 ## File format and tools
 
-In fall 2019, the LAMMPS documentation file format has changed from
-a home grown minimal markup designed to generate HTML format files
-from a mostly plain text format to using the reStructuredText file
-format.  For a transition period all files in the old .txt format
-were transparently converted to .rst and then processed.  The txt2rst
-tool is still included in the distribution to obtain an initial .rst
-file for integration into the manual.  Since the transition to
-reStructured text as source format, many of the artifacts or the
-translation have been removed though and parts of the documentation
-refactored and expanded to take advantage of the capabilities
-reStructuredText and associated tools.  The conversion from the
-source to the final formats (HTML, PDF, and optionally e-book
-reader formats ePUB and MOBI) is mostly automated and controlled
-by a Makefile in the `doc` folder. This makefile assumes that the
-processing is done on a Unix-like machine and Python 3.5 or later
-and a matching virtualenv module are available.  Additional Python
-packages (like the Sphinx tool and several extensions) are
-transparently installed into a virtual environment over the
-internet using the `pip` package manager.  Further requirements
-and details are discussed in the manual.
+In fall 2019, the LAMMPS documentation file format has changed from a
+home grown markup designed to generate HTML format files only, to
+[reStructuredText](https://docutils.sourceforge.io/rst.html>.  For a
+transition period all files in the old .txt format were transparently
+converted to .rst and then processed.  The `txt2rst tool` is still
+included in the distribution to obtain an initial .rst file for legacy
+integration into the manual.  Since that transition to reStructured
+text, many of the artifacts of the translation have been removed though,
+and parts of the documentation refactored and expanded to take advantage
+of the capabilities reStructuredText and associated tools.  The
+conversion from the source to the final formats (HTML, PDF, and
+optionally e-book reader formats ePUB and MOBI) is mostly automated and
+controlled by a Makefile in the `doc` folder. This makefile assumes that
+the processing is done on a Unix-like machine and Python 3.5 or later
+and a matching venv module are available.  Additional Python
+packages (like the Sphinx tool and several extensions) are transparently
+installed into a virtual environment over the internet using the `pip`
+package manager.  Further requirements and details are discussed in the
+manual.
 
 ## Work in progress
 
 The refactoring and improving of the documentation is an ongoing
 process, so statements in this document may not always be fully
-up-to-date.  If in doubt, contact the LAMMPS developers.
+up-to-date.  When in doubt, contact the LAMMPS developers.
 
 ## General structure
 
-The layout and formatting of added files should follow the example
-of the existing files.  Since those are directly derived from their
-former .txt format versions and the manual has been maintained in
+The layout and formatting of added files should follow the example of
+the existing files.  Since many of those were initially derived from
+their former .txt format versions and the manual has been maintained in
 that format for many years, there is a large degree of consistency
-already, so comparison with similar files should give you a good
-idea what kind of information and sections are needed.
+already, so comparison with similar files should give you a good idea
+what kind of information and sections are needed.
 
 ## Formatting conventions
 
@@ -52,21 +51,27 @@ It seems to be sufficient to have this consistent only within
 any single file and it is not (yet) enforced strictly, but making
 this globally consistent makes it easier to move sections around.
 
-Filenames, folders, paths, (shell) commands, definitions, makefile
+File names, folders, paths, (shell) commands, definitions, makefile
 settings and similar should be formatted as "literals" with
 double backward quotes bracketing the item: \`\`path/to/some/file\`\`
 
 Keywords and options are formatted in italics:  \*option\*
 
 Mathematical expressions, equations, symbols are typeset using
-either a `.. math:`` block or the `:math:` role.
+either a `.. math:` block or the `:math:` role.
 
-Groups of shell commands or LAMMPS input script or C/C++ source
+Groups of shell commands or LAMMPS input script or C/C++/Python source
 code should be typeset into a `.. code-block::` section. A syntax
-highlighting extension for LAMMPS input scripts is provided, so
-`LAMMPS` can be used to indicate the language in the code block
-in addition to `bash`, `c`, or `python`.  When no syntax style
-is indicated, no syntax highlighting is performed.
+highlighting extension for LAMMPS input scripts is provided, so `LAMMPS`
+can be used to indicate the language in the code block in addition to
+`bash`, `c`, `c++`, `console`, `csh`, `diff', `fortran`, `json`, `make`,
+`perl`, `powershell`, `python`, `sh`, or `tcl`, `text`, or `yaml`.  When
+no syntax style is indicated, no syntax highlighting is performed.  When
+typesetting commands executed on the shell, please do not prefix
+commands with a shell prompt and use `bash` highlighting, except when
+the block also shows the output from that command.  In the latter case,
+please use a dollar sign as the shell prompt and `console` for syntax
+highlighting.
 
 As an alternative, e.g. to typeset the syntax of file formats
 a `.. parsed-literal::` block can be used, which allows some
@@ -89,22 +94,30 @@ by `   :class: note`.
 
 ## Required steps when adding a custom style to LAMMPS
 
-When adding a new style (e.g. pair style or a compute or a fix)
-or a new command, it is **required** to include the corresponding
-documentation.  Those are often new files that need to be added.
-In order to be included in the documentation, those new files
-need to be reference in a `.. toctree::` block.  Most of those
-use patterns with wildcards, so the addition will be automatic.
-However, those additions also need to be added to some lists of
-styles or commands.  The `make style\_check` command will perform
-a test and report any missing entries and list the affected files.
-Any references defined with `.. \_refname:` have to be unique
-across all documentation files and this can be checked for with
-`make anchor\_check`.  Finally, a spell-check should be done,
-which is triggered via `make spelling`.  Any offenses need to
-be corrected and false positives should be added to the file
-`utils/sphinx-config/false\_positives.txt`.
+When adding a new style (e.g. pair style or a compute or a fix) or a new
+command, it is **required** to include the **corresponding documentation**
+in [reStructuredText format](https://docutils.sourceforge.io/rst.html).
+Those are often new files that need to be added.  In order to be
+included in the documentation, those new files need to be referenced in a
+`.. toctree::` block.  Most of those use patterns with wild cards, so the
+addition will be automatic.  However, those additions also need to be
+added to some lists of styles or commands.  The `make style\_check`
+command when executed in the `doc` folder will perform a test and report
+any missing entries and list the affected files.  Any references defined
+with `.. \_refname:` have to be unique across all documentation files
+and this can be checked for with `make anchor\_check`.  Finally, a
+spell-check should be done, which is triggered via `make spelling`.  Any
+offenses need to be corrected and false positives should be added to the
+file `utils/sphinx-config/false\_positives.txt`.
 
 ## Required additional steps when adding a new package to LAMMPS
 
-TODO
+When adding a new package, the package must be added to the list of
+packages in the `Packages_list.rst` file.  If additional build instructions
+need to be followed, a corresponding section should be added to the
+`Build_extras.rst` file and linked from the list at the top of the
+file as well as the equivalent list in the `Build_packages.rst` file.
+
+A detailed description of the package and pointers to configuration,
+included commands and examples, external pages, author information and
+more should be added to the `Packages_details.rst` file.

From 293d0cdb58bb243aaa6d4600081ec02ed32b29b9 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 11 Jan 2023 01:26:54 -0500
Subject: [PATCH 244/488] fix typo

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

diff --git a/doc/src/bond_bpm_rotational.rst b/doc/src/bond_bpm_rotational.rst
index ae4fc3da64..6dbca83aa5 100644
--- a/doc/src/bond_bpm_rotational.rst
+++ b/doc/src/bond_bpm_rotational.rst
@@ -67,7 +67,7 @@ which is proportional to the tangential shear displacement with a
 stiffness of :math:`k_s`. This tangential force also induces a torque.
 In addition, bending and twisting torques are also applied to
 particles which are proportional to angular bending and twisting
-displacements with stiffnesses of :math`k_b` and :math:`k_t',
+displacements with stiffnesses of :math:`k_b` and :math:`k_t`,
 respectively.  Details on the calculations of shear displacements and
 angular displacements can be found in :ref:`(Wang) <Wang2009>` and
 :ref:`(Wang and Mora) <Wang2009b>`.

From f982e9526723ef5ad8aa6470c9a453a81c6c52fa Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 11 Jan 2023 01:28:52 -0500
Subject: [PATCH 245/488] update developer info in unittest tree

---
 unittest/c-library/test_main.cpp                    | 2 +-
 unittest/c-library/test_main.h                      | 2 +-
 unittest/commands/test_compute_global.cpp           | 2 +-
 unittest/commands/test_delete_atoms.cpp             | 2 +-
 unittest/commands/test_groups.cpp                   | 2 +-
 unittest/commands/test_kim_commands.cpp             | 2 +-
 unittest/commands/test_lattice_region.cpp           | 2 +-
 unittest/commands/test_regions.cpp                  | 2 +-
 unittest/commands/test_reset_ids.cpp                | 2 +-
 unittest/commands/test_simple_commands.cpp          | 2 +-
 unittest/commands/test_variables.cpp                | 2 +-
 unittest/force-styles/error_stats.cpp               | 2 +-
 unittest/force-styles/error_stats.h                 | 2 +-
 unittest/force-styles/test_angle_style.cpp          | 2 +-
 unittest/force-styles/test_bond_style.cpp           | 2 +-
 unittest/force-styles/test_config.h                 | 2 +-
 unittest/force-styles/test_config_reader.cpp        | 2 +-
 unittest/force-styles/test_config_reader.h          | 2 +-
 unittest/force-styles/test_dihedral_style.cpp       | 2 +-
 unittest/force-styles/test_fix_timestep.cpp         | 2 +-
 unittest/force-styles/test_improper_style.cpp       | 2 +-
 unittest/force-styles/test_main.cpp                 | 2 +-
 unittest/force-styles/test_main.h                   | 2 +-
 unittest/force-styles/test_pair_style.cpp           | 2 +-
 unittest/force-styles/yaml_reader.h                 | 2 +-
 unittest/force-styles/yaml_writer.cpp               | 2 +-
 unittest/force-styles/yaml_writer.h                 | 2 +-
 unittest/formats/compressed_dump_test.h             | 2 +-
 unittest/formats/compressed_dump_test_main.cpp      | 2 +-
 unittest/formats/test_atom_styles.cpp               | 2 +-
 unittest/formats/test_dump_atom.cpp                 | 2 +-
 unittest/formats/test_dump_atom_compressed.cpp      | 2 +-
 unittest/formats/test_dump_cfg.cpp                  | 2 +-
 unittest/formats/test_dump_cfg_compressed.cpp       | 2 +-
 unittest/formats/test_dump_custom.cpp               | 2 +-
 unittest/formats/test_dump_custom_compressed.cpp    | 2 +-
 unittest/formats/test_dump_local.cpp                | 2 +-
 unittest/formats/test_dump_local_compressed.cpp     | 2 +-
 unittest/formats/test_dump_netcdf.cpp               | 2 +-
 unittest/formats/test_dump_xyz_compressed.cpp       | 2 +-
 unittest/formats/test_eim_potential_file_reader.cpp | 2 +-
 unittest/formats/test_file_operations.cpp           | 2 +-
 unittest/formats/test_image_flags.cpp               | 2 +-
 unittest/formats/test_input_convert.cpp             | 2 +-
 unittest/formats/test_molecule_file.cpp             | 2 +-
 unittest/formats/test_pair_unit_convert.cpp         | 2 +-
 unittest/formats/test_potential_file_reader.cpp     | 2 +-
 unittest/formats/test_text_file_reader.cpp          | 2 +-
 unittest/python/test_python_package.cpp             | 2 +-
 unittest/testing/core.h                             | 2 +-
 unittest/testing/mpitesting.h                       | 2 +-
 unittest/testing/test_mpi_main.h                    | 2 +-
 unittest/testing/utils.h                            | 2 +-
 unittest/utils/test_argutils.cpp                    | 2 +-
 unittest/utils/test_fmtlib.cpp                      | 2 +-
 unittest/utils/test_mempool.cpp                     | 2 +-
 unittest/utils/test_tokenizer.cpp                   | 2 +-
 unittest/utils/test_utils.cpp                       | 2 +-
 58 files changed, 58 insertions(+), 58 deletions(-)

diff --git a/unittest/c-library/test_main.cpp b/unittest/c-library/test_main.cpp
index 7e262cfe10..72ecdd6ee1 100644
--- a/unittest/c-library/test_main.cpp
+++ b/unittest/c-library/test_main.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/c-library/test_main.h b/unittest/c-library/test_main.h
index 9a719e4b88..3311277f1f 100644
--- a/unittest/c-library/test_main.h
+++ b/unittest/c-library/test_main.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/commands/test_compute_global.cpp b/unittest/commands/test_compute_global.cpp
index e21acdbca0..e1e5df38ed 100644
--- a/unittest/commands/test_compute_global.cpp
+++ b/unittest/commands/test_compute_global.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/commands/test_delete_atoms.cpp b/unittest/commands/test_delete_atoms.cpp
index 34498e9fa2..27cd2c6637 100644
--- a/unittest/commands/test_delete_atoms.cpp
+++ b/unittest/commands/test_delete_atoms.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/commands/test_groups.cpp b/unittest/commands/test_groups.cpp
index b0706ea775..7ce944faa0 100644
--- a/unittest/commands/test_groups.cpp
+++ b/unittest/commands/test_groups.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/commands/test_kim_commands.cpp b/unittest/commands/test_kim_commands.cpp
index 953b4e5a00..698fc9f1b7 100644
--- a/unittest/commands/test_kim_commands.cpp
+++ b/unittest/commands/test_kim_commands.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/commands/test_lattice_region.cpp b/unittest/commands/test_lattice_region.cpp
index 4f314b1669..b260b2f574 100644
--- a/unittest/commands/test_lattice_region.cpp
+++ b/unittest/commands/test_lattice_region.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/commands/test_regions.cpp b/unittest/commands/test_regions.cpp
index 3b614aa6ad..973439095f 100644
--- a/unittest/commands/test_regions.cpp
+++ b/unittest/commands/test_regions.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/commands/test_reset_ids.cpp b/unittest/commands/test_reset_ids.cpp
index 1506f9a892..0a212677ae 100644
--- a/unittest/commands/test_reset_ids.cpp
+++ b/unittest/commands/test_reset_ids.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/commands/test_simple_commands.cpp b/unittest/commands/test_simple_commands.cpp
index c58efcd9ea..0c262f1650 100644
--- a/unittest/commands/test_simple_commands.cpp
+++ b/unittest/commands/test_simple_commands.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/commands/test_variables.cpp b/unittest/commands/test_variables.cpp
index 29b985927d..b269504f09 100644
--- a/unittest/commands/test_variables.cpp
+++ b/unittest/commands/test_variables.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/force-styles/error_stats.cpp b/unittest/force-styles/error_stats.cpp
index af8eba5a66..a4a15deef2 100644
--- a/unittest/force-styles/error_stats.cpp
+++ b/unittest/force-styles/error_stats.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/force-styles/error_stats.h b/unittest/force-styles/error_stats.h
index 14038e23f6..0b5fd47bb3 100644
--- a/unittest/force-styles/error_stats.h
+++ b/unittest/force-styles/error_stats.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/force-styles/test_angle_style.cpp b/unittest/force-styles/test_angle_style.cpp
index 82a4731492..2b18ce3143 100644
--- a/unittest/force-styles/test_angle_style.cpp
+++ b/unittest/force-styles/test_angle_style.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/force-styles/test_bond_style.cpp b/unittest/force-styles/test_bond_style.cpp
index d0d8f26b6e..ce38b2bb42 100644
--- a/unittest/force-styles/test_bond_style.cpp
+++ b/unittest/force-styles/test_bond_style.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/force-styles/test_config.h b/unittest/force-styles/test_config.h
index 18b4b4f0b2..2eb9bb27b7 100644
--- a/unittest/force-styles/test_config.h
+++ b/unittest/force-styles/test_config.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/force-styles/test_config_reader.cpp b/unittest/force-styles/test_config_reader.cpp
index d920128862..2b11a0b16f 100644
--- a/unittest/force-styles/test_config_reader.cpp
+++ b/unittest/force-styles/test_config_reader.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/force-styles/test_config_reader.h b/unittest/force-styles/test_config_reader.h
index 23da817622..9ecea935df 100644
--- a/unittest/force-styles/test_config_reader.h
+++ b/unittest/force-styles/test_config_reader.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/force-styles/test_dihedral_style.cpp b/unittest/force-styles/test_dihedral_style.cpp
index 3f3e1248e8..08f3fdcc1e 100644
--- a/unittest/force-styles/test_dihedral_style.cpp
+++ b/unittest/force-styles/test_dihedral_style.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/force-styles/test_fix_timestep.cpp b/unittest/force-styles/test_fix_timestep.cpp
index 981bc46eef..ed99e88b2a 100644
--- a/unittest/force-styles/test_fix_timestep.cpp
+++ b/unittest/force-styles/test_fix_timestep.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/force-styles/test_improper_style.cpp b/unittest/force-styles/test_improper_style.cpp
index 3d2719f7d0..d6572210b8 100644
--- a/unittest/force-styles/test_improper_style.cpp
+++ b/unittest/force-styles/test_improper_style.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/force-styles/test_main.cpp b/unittest/force-styles/test_main.cpp
index 0fc2fef47d..443f44940a 100644
--- a/unittest/force-styles/test_main.cpp
+++ b/unittest/force-styles/test_main.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/force-styles/test_main.h b/unittest/force-styles/test_main.h
index ff373e5174..a309c76e66 100644
--- a/unittest/force-styles/test_main.h
+++ b/unittest/force-styles/test_main.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/force-styles/test_pair_style.cpp b/unittest/force-styles/test_pair_style.cpp
index e56a5bba1c..1873ad7a56 100644
--- a/unittest/force-styles/test_pair_style.cpp
+++ b/unittest/force-styles/test_pair_style.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/force-styles/yaml_reader.h b/unittest/force-styles/yaml_reader.h
index c31ee4ee9d..c1fe40b8cd 100644
--- a/unittest/force-styles/yaml_reader.h
+++ b/unittest/force-styles/yaml_reader.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/force-styles/yaml_writer.cpp b/unittest/force-styles/yaml_writer.cpp
index b1165ff821..197e08601f 100644
--- a/unittest/force-styles/yaml_writer.cpp
+++ b/unittest/force-styles/yaml_writer.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/force-styles/yaml_writer.h b/unittest/force-styles/yaml_writer.h
index ca95a578c1..d347c73a23 100644
--- a/unittest/force-styles/yaml_writer.h
+++ b/unittest/force-styles/yaml_writer.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/formats/compressed_dump_test.h b/unittest/formats/compressed_dump_test.h
index b209097264..5cba2e507f 100644
--- a/unittest/formats/compressed_dump_test.h
+++ b/unittest/formats/compressed_dump_test.h
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/formats/compressed_dump_test_main.cpp b/unittest/formats/compressed_dump_test_main.cpp
index c96682d8b7..352b352dd2 100644
--- a/unittest/formats/compressed_dump_test_main.cpp
+++ b/unittest/formats/compressed_dump_test_main.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/formats/test_atom_styles.cpp b/unittest/formats/test_atom_styles.cpp
index c712ffd763..db584b842d 100644
--- a/unittest/formats/test_atom_styles.cpp
+++ b/unittest/formats/test_atom_styles.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/formats/test_dump_atom.cpp b/unittest/formats/test_dump_atom.cpp
index 702325f2fb..16118ac4f0 100644
--- a/unittest/formats/test_dump_atom.cpp
+++ b/unittest/formats/test_dump_atom.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/formats/test_dump_atom_compressed.cpp b/unittest/formats/test_dump_atom_compressed.cpp
index 419ad0eb81..9b9eeecf70 100644
--- a/unittest/formats/test_dump_atom_compressed.cpp
+++ b/unittest/formats/test_dump_atom_compressed.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/formats/test_dump_cfg.cpp b/unittest/formats/test_dump_cfg.cpp
index e51da8331a..2b1e99b0f2 100644
--- a/unittest/formats/test_dump_cfg.cpp
+++ b/unittest/formats/test_dump_cfg.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/formats/test_dump_cfg_compressed.cpp b/unittest/formats/test_dump_cfg_compressed.cpp
index 29afec06ce..885e3788eb 100644
--- a/unittest/formats/test_dump_cfg_compressed.cpp
+++ b/unittest/formats/test_dump_cfg_compressed.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/formats/test_dump_custom.cpp b/unittest/formats/test_dump_custom.cpp
index 72b4adcc87..949f77859e 100644
--- a/unittest/formats/test_dump_custom.cpp
+++ b/unittest/formats/test_dump_custom.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/formats/test_dump_custom_compressed.cpp b/unittest/formats/test_dump_custom_compressed.cpp
index fec751b358..2fa8a9dd41 100644
--- a/unittest/formats/test_dump_custom_compressed.cpp
+++ b/unittest/formats/test_dump_custom_compressed.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/formats/test_dump_local.cpp b/unittest/formats/test_dump_local.cpp
index ead071743c..79f0389463 100644
--- a/unittest/formats/test_dump_local.cpp
+++ b/unittest/formats/test_dump_local.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/formats/test_dump_local_compressed.cpp b/unittest/formats/test_dump_local_compressed.cpp
index b1161927c6..0dfb0ba71b 100644
--- a/unittest/formats/test_dump_local_compressed.cpp
+++ b/unittest/formats/test_dump_local_compressed.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/formats/test_dump_netcdf.cpp b/unittest/formats/test_dump_netcdf.cpp
index 6d377369ee..c1a406c35c 100644
--- a/unittest/formats/test_dump_netcdf.cpp
+++ b/unittest/formats/test_dump_netcdf.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/formats/test_dump_xyz_compressed.cpp b/unittest/formats/test_dump_xyz_compressed.cpp
index 7c5b816639..08ef59ab06 100644
--- a/unittest/formats/test_dump_xyz_compressed.cpp
+++ b/unittest/formats/test_dump_xyz_compressed.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/formats/test_eim_potential_file_reader.cpp b/unittest/formats/test_eim_potential_file_reader.cpp
index 532df11c3f..0e5cf08b48 100644
--- a/unittest/formats/test_eim_potential_file_reader.cpp
+++ b/unittest/formats/test_eim_potential_file_reader.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/formats/test_file_operations.cpp b/unittest/formats/test_file_operations.cpp
index 48d043b824..e5b766ca31 100644
--- a/unittest/formats/test_file_operations.cpp
+++ b/unittest/formats/test_file_operations.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/formats/test_image_flags.cpp b/unittest/formats/test_image_flags.cpp
index 2486d49031..3a817acb0a 100644
--- a/unittest/formats/test_image_flags.cpp
+++ b/unittest/formats/test_image_flags.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/formats/test_input_convert.cpp b/unittest/formats/test_input_convert.cpp
index 5930824735..5d7eb499c0 100644
--- a/unittest/formats/test_input_convert.cpp
+++ b/unittest/formats/test_input_convert.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/formats/test_molecule_file.cpp b/unittest/formats/test_molecule_file.cpp
index 17bd30a349..b10a739659 100644
--- a/unittest/formats/test_molecule_file.cpp
+++ b/unittest/formats/test_molecule_file.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/formats/test_pair_unit_convert.cpp b/unittest/formats/test_pair_unit_convert.cpp
index e989f5c7f6..7b546618ed 100644
--- a/unittest/formats/test_pair_unit_convert.cpp
+++ b/unittest/formats/test_pair_unit_convert.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/formats/test_potential_file_reader.cpp b/unittest/formats/test_potential_file_reader.cpp
index db235722a4..93aac930db 100644
--- a/unittest/formats/test_potential_file_reader.cpp
+++ b/unittest/formats/test_potential_file_reader.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/formats/test_text_file_reader.cpp b/unittest/formats/test_text_file_reader.cpp
index 325166a2b4..922281fc95 100644
--- a/unittest/formats/test_text_file_reader.cpp
+++ b/unittest/formats/test_text_file_reader.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/python/test_python_package.cpp b/unittest/python/test_python_package.cpp
index 377c3a7549..63a7946fb7 100644
--- a/unittest/python/test_python_package.cpp
+++ b/unittest/python/test_python_package.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/testing/core.h b/unittest/testing/core.h
index 81a7112934..8c2e0a48b1 100644
--- a/unittest/testing/core.h
+++ b/unittest/testing/core.h
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/testing/mpitesting.h b/unittest/testing/mpitesting.h
index a69337e1c0..76292ddc95 100644
--- a/unittest/testing/mpitesting.h
+++ b/unittest/testing/mpitesting.h
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/testing/test_mpi_main.h b/unittest/testing/test_mpi_main.h
index ad78e3ace0..020ffbbef6 100644
--- a/unittest/testing/test_mpi_main.h
+++ b/unittest/testing/test_mpi_main.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/testing/utils.h b/unittest/testing/utils.h
index 46dc9b5694..1144cde9e3 100644
--- a/unittest/testing/utils.h
+++ b/unittest/testing/utils.h
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/utils/test_argutils.cpp b/unittest/utils/test_argutils.cpp
index c5ef19bc10..4179f77ec7 100644
--- a/unittest/utils/test_argutils.cpp
+++ b/unittest/utils/test_argutils.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/utils/test_fmtlib.cpp b/unittest/utils/test_fmtlib.cpp
index fb4e58e6da..164a63b233 100644
--- a/unittest/utils/test_fmtlib.cpp
+++ b/unittest/utils/test_fmtlib.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/utils/test_mempool.cpp b/unittest/utils/test_mempool.cpp
index 5c545023b0..795e840dcd 100644
--- a/unittest/utils/test_mempool.cpp
+++ b/unittest/utils/test_mempool.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/utils/test_tokenizer.cpp b/unittest/utils/test_tokenizer.cpp
index e895d96576..82d16cfe55 100644
--- a/unittest/utils/test_tokenizer.cpp
+++ b/unittest/utils/test_tokenizer.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/utils/test_utils.cpp b/unittest/utils/test_utils.cpp
index fac9767f62..3873202937 100644
--- a/unittest/utils/test_utils.cpp
+++ b/unittest/utils/test_utils.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains

From de89a25a25a3bf48b48a8cbf9316e1638a5e526a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 11 Jan 2023 05:03:00 -0500
Subject: [PATCH 246/488] final CMake sync with upstream

---
 cmake/Modules/FindZMQ.cmake | 19 -------------------
 cmake/presets/clang.cmake   | 13 ++++++++++---
 cmake/presets/intel.cmake   |  8 ++++----
 3 files changed, 14 insertions(+), 26 deletions(-)
 delete mode 100644 cmake/Modules/FindZMQ.cmake

diff --git a/cmake/Modules/FindZMQ.cmake b/cmake/Modules/FindZMQ.cmake
deleted file mode 100644
index 7d612c2eb3..0000000000
--- a/cmake/Modules/FindZMQ.cmake
+++ /dev/null
@@ -1,19 +0,0 @@
-find_path(ZMQ_INCLUDE_DIR zmq.h)
-find_library(ZMQ_LIBRARY NAMES zmq)
-
-include(FindPackageHandleStandardArgs)
-find_package_handle_standard_args(ZMQ DEFAULT_MSG ZMQ_LIBRARY ZMQ_INCLUDE_DIR)
-
-# Copy the results to the output variables and target.
-if(ZMQ_FOUND)
-  set(ZMQ_LIBRARIES ${ZMQ_LIBRARY})
-  set(ZMQ_INCLUDE_DIRS ${ZMQ_INCLUDE_DIR})
-
-  if(NOT TARGET ZMQ::ZMQ)
-    add_library(ZMQ::ZMQ UNKNOWN IMPORTED)
-    set_target_properties(ZMQ::ZMQ PROPERTIES
-      IMPORTED_LINK_INTERFACE_LANGUAGES "C"
-      IMPORTED_LOCATION "${ZMQ_LIBRARY}"
-      INTERFACE_INCLUDE_DIRECTORIES "${ZMQ_INCLUDE_DIR}")
-  endif()
-endif()
diff --git a/cmake/presets/clang.cmake b/cmake/presets/clang.cmake
index 8596f2358a..fce451d803 100644
--- a/cmake/presets/clang.cmake
+++ b/cmake/presets/clang.cmake
@@ -3,6 +3,13 @@
 # prefer flang over gfortran, if available
 find_program(CLANG_FORTRAN NAMES flang gfortran f95)
 set(ENV{OMPI_FC} ${CLANG_FORTRAN})
+get_filename_component(_tmp_fc ${CLANG_FORTRAN} NAME)
+if (_tmp_fc STREQUAL "flang")
+  set(FC_STD_VERSION "-std=f2018")
+  set(BUILD_MPI OFF)
+else()
+  set(FC_STD_VERSION "-std=f2003")
+endif()
 
 set(CMAKE_CXX_COMPILER "clang++" CACHE STRING "" FORCE)
 set(CMAKE_C_COMPILER "clang" CACHE STRING "" FORCE)
@@ -10,9 +17,9 @@ set(CMAKE_Fortran_COMPILER ${CLANG_FORTRAN} CACHE STRING "" FORCE)
 set(CMAKE_CXX_FLAGS_DEBUG "-Wall -Wextra -g" CACHE STRING "" FORCE)
 set(CMAKE_CXX_FLAGS_RELWITHDEBINFO "-Wall -Wextra -g -O2 -DNDEBUG" CACHE STRING "" FORCE)
 set(CMAKE_CXX_FLAGS_RELEASE "-O3 -DNDEBUG" CACHE STRING "" FORCE)
-set(CMAKE_Fortran_FLAGS_DEBUG "-Wall -Wextra -g -std=f2003" CACHE STRING "" FORCE)
-set(CMAKE_Fortran_FLAGS_RELWITHDEBINFO "-Wall -Wextra -g -O2 -DNDEBUG -std=f2003" CACHE STRING "" FORCE)
-set(CMAKE_Fortran_FLAGS_RELEASE "-O3 -DNDEBUG -std=f2003" CACHE STRING "" FORCE)
+set(CMAKE_Fortran_FLAGS_DEBUG "-Wall -Wextra -g ${FC_STD_VERSION}" CACHE STRING "" FORCE)
+set(CMAKE_Fortran_FLAGS_RELWITHDEBINFO "-Wall -Wextra -g -O2 -DNDEBUG ${FC_STD_VERSION}" CACHE STRING "" FORCE)
+set(CMAKE_Fortran_FLAGS_RELEASE "-O3 -DNDEBUG ${FC_STD_VERSION}" CACHE STRING "" FORCE)
 set(CMAKE_C_FLAGS_DEBUG "-Wall -Wextra -g" CACHE STRING "" FORCE)
 set(CMAKE_C_FLAGS_RELWITHDEBINFO "-Wall -Wextra -g -O2 -DNDEBUG" CACHE STRING "" FORCE)
 set(CMAKE_C_FLAGS_RELEASE "-O3 -DNDEBUG" CACHE STRING "" FORCE)
diff --git a/cmake/presets/intel.cmake b/cmake/presets/intel.cmake
index 9baf873608..d61ea20d78 100644
--- a/cmake/presets/intel.cmake
+++ b/cmake/presets/intel.cmake
@@ -1,4 +1,4 @@
-# preset that will enable Intel compilers with support for MPI and OpenMP (on Linux boxes)
+# preset that will enable the classic Intel compilers with support for MPI and OpenMP (on Linux boxes)
 
 set(CMAKE_CXX_COMPILER "icpc" CACHE STRING "" FORCE)
 set(CMAKE_C_COMPILER "icc" CACHE STRING "" FORCE)
@@ -18,11 +18,11 @@ set(MPI_CXX_COMPILER "mpicxx" CACHE STRING "" FORCE)
 
 unset(HAVE_OMP_H_INCLUDE CACHE)
 set(OpenMP_C "icc" CACHE STRING "" FORCE)
-set(OpenMP_C_FLAGS "-qopenmp" CACHE STRING "" FORCE)
+set(OpenMP_C_FLAGS "-qopenmp -qopenmp-simd" CACHE STRING "" FORCE)
 set(OpenMP_C_LIB_NAMES "omp" CACHE STRING "" FORCE)
 set(OpenMP_CXX "icpc" CACHE STRING "" FORCE)
-set(OpenMP_CXX_FLAGS "-qopenmp" CACHE STRING "" FORCE)
+set(OpenMP_CXX_FLAGS "-qopenmp -qopenmp-simd" CACHE STRING "" FORCE)
 set(OpenMP_CXX_LIB_NAMES "omp" CACHE STRING "" FORCE)
-set(OpenMP_Fortran_FLAGS "-qopenmp" CACHE STRING "" FORCE)
+set(OpenMP_Fortran_FLAGS "-qopenmp -qopenmp-simd" CACHE STRING "" FORCE)
 set(OpenMP_omp_LIBRARY "libiomp5.so" CACHE PATH "" FORCE)
 

From f8de1b1a756f0635724cac1e91a0d41ff35ddf86 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 11 Jan 2023 05:54:35 -0500
Subject: [PATCH 247/488] use official API for utils::logmesg(),
 stricter/consistent checking for integer and floats

---
 src/utils.cpp | 37 +++++++++++++++----------------------
 src/utils.h   |  4 ++--
 2 files changed, 17 insertions(+), 24 deletions(-)

diff --git a/src/utils.cpp b/src/utils.cpp
index 9167e01f8d..51c9818114 100644
--- a/src/utils.cpp
+++ b/src/utils.cpp
@@ -380,7 +380,7 @@ double utils::numeric(const char *file, int line, const std::string &str, bool d
   std::string buf(str);
   if (has_utf8(buf)) buf = utf8_subst(buf);
 
-  if (buf.find_first_not_of("0123456789-+.eE") != std::string::npos) {
+  if (!is_double(buf)) {
     std::string msg("Expected floating point parameter instead of '");
     msg += buf + "' in input script or data file";
     if (do_abort)
@@ -424,7 +424,7 @@ int utils::inumeric(const char *file, int line, const std::string &str, bool do_
   std::string buf(str);
   if (has_utf8(buf)) buf = utf8_subst(buf);
 
-  if (buf.find_first_not_of("0123456789-+") != std::string::npos) {
+  if (!is_integer(buf)) {
     std::string msg("Expected integer parameter instead of '");
     msg += buf + "' in input script or data file";
     if (do_abort)
@@ -469,7 +469,7 @@ bigint utils::bnumeric(const char *file, int line, const std::string &str, bool
   std::string buf(str);
   if (has_utf8(buf)) buf = utf8_subst(buf);
 
-  if (buf.find_first_not_of("0123456789-+") != std::string::npos) {
+  if (!is_integer(buf)) {
     std::string msg("Expected integer parameter instead of '");
     msg += buf + "' in input script or data file";
     if (do_abort)
@@ -514,7 +514,7 @@ tagint utils::tnumeric(const char *file, int line, const std::string &str, bool
   std::string buf(str);
   if (has_utf8(buf)) buf = utf8_subst(buf);
 
-  if (buf.find_first_not_of("0123456789-+") != std::string::npos) {
+  if (!is_integer(buf)) {
     std::string msg("Expected integer parameter instead of '");
     msg += buf + "' in input script or data file";
     if (do_abort)
@@ -759,10 +759,7 @@ int utils::expand_args(const char *file, int line, int narg, char **arg, int mod
     }
   }
 
-  //printf("NEWARG %d\n",newarg);
-  //for (int i = 0; i < newarg; i++)
-  //  printf("  arg %d: %s\n",i,earg[i]);
-
+  // printf("NEWARG %d\n",newarg); for (int i = 0; i < newarg; i++) printf("  arg %d: %s\n",i,earg[i]);
   return newarg;
 }
 
@@ -1074,6 +1071,7 @@ std::vector<std::string> utils::split_words(const std::string &text)
 /* ----------------------------------------------------------------------
    Convert multi-line string into lines
 ------------------------------------------------------------------------- */
+
 std::vector<std::string> utils::split_lines(const std::string &text)
 {
   return Tokenizer(text, "\r\n").as_vector();
@@ -1087,11 +1085,7 @@ bool utils::is_integer(const std::string &str)
 {
   if (str.empty()) return false;
 
-  for (const auto &c : str) {
-    if (isdigit(c) || c == '-' || c == '+') continue;
-    return false;
-  }
-  return true;
+  return strmatch(str, "^[+-]?\\d+$");
 }
 
 /* ----------------------------------------------------------------------
@@ -1102,13 +1096,11 @@ bool utils::is_double(const std::string &str)
 {
   if (str.empty()) return false;
 
-  for (const auto &c : str) {
-    if (isdigit(c)) continue;
-    if (c == '-' || c == '+' || c == '.') continue;
-    if (c == 'e' || c == 'E') continue;
+  if (strmatch(str, "^[+-]?\\d+\\.?\\d*$") || strmatch(str, "^[+-]?\\d+\\.?\\d*[eE][+-]?\\d+$") ||
+      strmatch(str, "^[+-]?\\d*\\.?\\d+$") || strmatch(str, "^[+-]?\\d*\\.?\\d+[eE][+-]?\\d+$"))
+    return true;
+  else
     return false;
-  }
-  return true;
 }
 
 /* ----------------------------------------------------------------------
@@ -1191,6 +1183,7 @@ std::string utils::get_potential_units(const std::string &path, const std::strin
 /* ----------------------------------------------------------------------
    return bitmask of supported conversions for a given property
 ------------------------------------------------------------------------- */
+
 int utils::get_supported_conversions(const int property)
 {
   if (property == ENERGY)
@@ -1743,7 +1736,7 @@ re_t re_compile(re_ctx_t context, const char *pattern)
 /* Private functions: */
 static int matchdigit(char c)
 {
-  return ((c >= '0') && (c <= '9'));
+  return isdigit(c);
 }
 
 static int matchint(char c)
@@ -1758,12 +1751,12 @@ static int matchfloat(char c)
 
 static int matchalpha(char c)
 {
-  return ((c >= 'a') && (c <= 'z')) || ((c >= 'A') && (c <= 'Z'));
+  return isalpha(c);
 }
 
 static int matchwhitespace(char c)
 {
-  return ((c == ' ') || (c == '\t') || (c == '\n') || (c == '\r') || (c == '\f') || (c == '\v'));
+  return isspace(c);
 }
 
 static int matchalphanum(char c)
diff --git a/src/utils.h b/src/utils.h
index 6726240d0d..d4cb16ba61 100644
--- a/src/utils.h
+++ b/src/utils.h
@@ -73,9 +73,9 @@ namespace utils {
    *  \param format format string of message to be printed
    *  \param args   arguments to format string */
 
-  template <typename S, typename... Args> void logmesg(LAMMPS *lmp, const S &format, Args &&...args)
+  template <typename... Args> void logmesg(LAMMPS *lmp, const std::string &format, Args &&...args)
   {
-    fmtargs_logmesg(lmp, format, fmt::make_args_checked<Args...>(format, args...));
+    fmtargs_logmesg(lmp, format, fmt::make_format_args(args...));
   }
 
   /*! \overload

From d203cce8b53de5d7cdf15fe9610faabf2f368c1b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 11 Jan 2023 05:51:46 -0500
Subject: [PATCH 248/488] documentation updates from upstream

---
 doc/src/Bibliography.rst          |   26 +-
 doc/src/Build_basics.rst          |    4 +-
 doc/src/Build_development.rst     |   84 ++-
 doc/src/Build_extras.rst          |  219 +++---
 doc/src/Build_link.rst            |    4 +-
 doc/src/Build_manual.rst          |   64 +-
 doc/src/Build_package.rst         |    7 +-
 doc/src/Build_settings.rst        |   29 +-
 doc/src/Commands_all.rst          |    4 +-
 doc/src/Commands_removed.rst      |   33 +-
 doc/src/Developer.rst             |    1 +
 doc/src/Developer_code_design.rst |   14 +-
 doc/src/Developer_notes.rst       |   16 +-
 doc/src/Developer_parallel.rst    |    6 +-
 doc/src/Developer_plugins.rst     |    6 +-
 doc/src/Developer_unittest.rst    |   10 +-
 doc/src/Developer_updating.rst    |  425 ++++++++++++
 doc/src/Developer_utils.rst       |   12 +-
 doc/src/Developer_write.rst       |   14 +-
 doc/src/Errors_debug.rst          |   15 +-
 doc/src/Fortran.rst               |  153 ++--
 doc/src/Howto.rst                 |    1 +
 doc/src/Howto_bioFF.rst           |   33 +-
 doc/src/Howto_cmake.rst           |    6 +-
 doc/src/Howto_github.rst          |   63 +-
 doc/src/Howto_manifold.rst        |    2 +-
 doc/src/Howto_peri.rst            | 1078 +++++++++++++++++++++++++++++
 doc/src/Howto_pylammps.rst        |   38 +-
 doc/src/Howto_spc.rst             |    2 +-
 doc/src/Howto_spins.rst           |   16 +-
 doc/src/Howto_structured_data.rst |    2 +-
 doc/src/Howto_tip3p.rst           |    2 +-
 doc/src/Howto_tip4p.rst           |   39 +-
 doc/src/Howto_viz.rst             |    7 +-
 doc/src/Install.rst               |   18 +-
 doc/src/Install_conda.rst         |   24 +-
 doc/src/Install_git.rst           |   26 +-
 doc/src/Install_linux.rst         |  162 ++---
 doc/src/Install_mac.rst           |    6 +-
 doc/src/Install_tarball.rst       |    4 +-
 doc/src/Install_windows.rst       |    2 +-
 doc/src/Intro_authors.rst         |    4 +-
 doc/src/Intro_citing.rst          |    2 +-
 doc/src/Intro_features.rst        |    4 +-
 doc/src/Intro_nonfeatures.rst     |    6 +-
 doc/src/Intro_opensource.rst      |    4 +-
 doc/src/JPG/dump.peri.2000.png    |  Bin 0 -> 205139 bytes
 doc/src/JPG/dump.peri.300.png     |  Bin 0 -> 147512 bytes
 doc/src/JPG/dump.peri.600.png     |  Bin 0 -> 160581 bytes
 doc/src/JPG/ovito-peri-snap.png   |  Bin 0 -> 506151 bytes
 doc/src/JPG/pdlammps_fig1.png     |  Bin 0 -> 163775 bytes
 doc/src/JPG/pdlammps_fig2.png     |  Bin 0 -> 2622167 bytes
 doc/src/Library.rst               |   25 +-
 53 files changed, 2184 insertions(+), 538 deletions(-)
 create mode 100644 doc/src/Developer_updating.rst
 create mode 100644 doc/src/Howto_peri.rst
 create mode 100644 doc/src/JPG/dump.peri.2000.png
 create mode 100644 doc/src/JPG/dump.peri.300.png
 create mode 100644 doc/src/JPG/dump.peri.600.png
 create mode 100644 doc/src/JPG/ovito-peri-snap.png
 create mode 100644 doc/src/JPG/pdlammps_fig1.png
 create mode 100644 doc/src/JPG/pdlammps_fig2.png

diff --git a/doc/src/Bibliography.rst b/doc/src/Bibliography.rst
index 9f3591dcde..2d27d2e6f9 100644
--- a/doc/src/Bibliography.rst
+++ b/doc/src/Bibliography.rst
@@ -314,7 +314,7 @@ Bibliography
    Espanol, Revenga, Physical Review E, 67, 026705 (2003).
 
 **(Espanol1997)**
-   Espanol, Europhys Lett, 40(6): 631-636 (1997).  DOI: 10.1209/epl/i1997-00515-8
+   Espanol, Europhys Lett, 40(6): 631-636 (1997).  DOI:10.1209/epl/i1997-00515-8
 
 **(Evans and Morriss)**
    Evans and Morriss, Phys Rev A, 30, 1528 (1984).
@@ -368,7 +368,7 @@ Bibliography
    Frenkel and Smit, Understanding Molecular Simulation, Academic Press, London, 2002.
 
 **(GLE4MD)**
-   `http://gle4md.org/ <http://gle4md.org/>`_
+   `https://gle4md.org/ <https://gle4md.org/>`_
 
 **(Gao)**
    Gao and Weber, Nuclear Instruments and Methods in Physics Research B 191 (2012) 504.
@@ -401,13 +401,13 @@ Bibliography
    Hayre, and Farago, Comp Phys Comm, 185, 524 (2014)
 
 **(Groot)**
-   Groot and Warren, J Chem Phys, 107: 4423-4435 (1997).  DOI: 10.1063/1.474784
+   Groot and Warren, J Chem Phys, 107: 4423-4435 (1997).  DOI:10.1063/1.474784
 
 **(Guenole)**
    Guenole, Noehring, Vaid, Houlle, Xie, Prakash, Bitzek, Comput Mater Sci, 175, 109584 (2020).
 
 **(Gullet)**
-   Gullet, Wagner, Slepoy, SANDIA Report 2003-8782 (2003).
+   Gullet, Wagner, Slepoy, SANDIA Report 2003-8782 (2003). DOI:10.2172/918395
 
 **(Guo)**
    Guo and Thirumalai, Journal of Molecular Biology, 263, 323-43 (1996).
@@ -461,7 +461,7 @@ Bibliography
    Hunt, Mol Simul, 42, 347 (2016).
 
 **(IPI)**
-   `http://epfl-cosmo.github.io/gle4md/index.html?page=ipi <http://epfl-cosmo.github.io/gle4md/index.html?page=ipi>`_
+   `https://ipi-code.org/ <https://ipi-code.org/>`
 
 **(IPI-CPC)**
    Ceriotti, More and Manolopoulos, Comp Phys Comm, 185, 1019-1026 (2014).
@@ -605,16 +605,16 @@ Bibliography
    I.\  Leven et al, J. Chem.Theory Comput. 12, 2896-905 (2016).
 
 **(Li2013_POF)**
-   Li, Hu, Wang, Ma, Zhou, Phys Fluids, 25: 072103 (2013). DOI: 10.1063/1.4812366.
+   Li, Hu, Wang, Ma, Zhou, Phys Fluids, 25: 072103 (2013). DOI:10.1063/1.4812366.
 
 **(Li2014_JCP)**
-   Li, Tang, Lei, Caswell, Karniadakis, J Comput Phys, 265: 113-127 (2014).  DOI: 10.1016/j.jcp.2014.02.003.
+   Li, Tang, Lei, Caswell, Karniadakis, J Comput Phys, 265: 113-127 (2014).  DOI:10.1016/j.jcp.2014.02.003.
 
 **(Li2015_CC)**
-   Li, Tang, Li, Karniadakis, Chem Commun, 51: 11038-11040 (2015).  DOI: 10.1039/C5CC01684C.
+   Li, Tang, Li, Karniadakis, Chem Commun, 51: 11038-11040 (2015).  DOI:10.1039/C5CC01684C.
 
 **(Li2015_JCP)**
-   Li, Yazdani, Tartakovsky, Karniadakis, J Chem Phys, 143: 014101 (2015).  DOI: 10.1063/1.4923254.
+   Li, Yazdani, Tartakovsky, Karniadakis, J Chem Phys, 143: 014101 (2015).  DOI:10.1063/1.4923254.
 
 **(Lisal)**
    M.\  Lisal, J.K. Brennan, J. Bonet Avalos, "Dissipative particle dynamics at isothermal, isobaric, isoenergetic, and isoenthalpic conditions using Shardlow-like splitting algorithms.",
@@ -733,8 +733,8 @@ Bibliography
 **(Mishin)**
    Mishin, Mehl, and Papaconstantopoulos, Acta Mater, 53, 4029 (2005).
 
-**(Mitchell and Finchham)**
-   Mitchell, Finchham, J Phys Condensed Matter, 5, 1031-1038 (1993).
+**(Mitchell and Fincham)**
+   Mitchell, Fincham, J Phys Condensed Matter, 5, 1031-1038 (1993).
 
 **(Mitchell2011)**
    Mitchell. A non-local, ordinary-state-based viscoelasticity model for peridynamics. Sandia National Lab Report, 8064:1-28 (2011).
@@ -875,7 +875,7 @@ Bibliography
    G.A. Tribello, M. Bonomi, D. Branduardi, C. Camilloni and G. Bussi, Comp. Phys. Comm 185, 604 (2014)
 
 **(Paquay)**
-   Paquay and Kusters, Biophys. J., 110, 6, (2016). preprint available at `arXiv:1411.3019 <http://arxiv.org/abs/1411.3019/>`_.
+   Paquay and Kusters, Biophys. J., 110, 6, (2016). preprint available at `arXiv:1411.3019 <https://arxiv.org/abs/1411.3019/>`_.
 
 **(Park)**
    Park, Schulten, J. Chem. Phys. 120 (13), 5946 (2004)
@@ -1373,7 +1373,7 @@ Bibliography
    Zhu, Tajkhorshid, and Schulten, Biophys. J. 83, 154 (2002).
 
 **(Ziegler)**
-   J.F. Ziegler, J. P. Biersack and U. Littmark, "The Stopping and Range of Ions in Matter," Volume 1, Pergamon, 1985.
+   J.F. Ziegler, J. P. Biersack and U. Littmark, "The Stopping and Range of Ions in Matter", Volume 1, Pergamon, 1985.
 
 **(Zimmerman2004)**
    Zimmerman, JA; Webb, EB; Hoyt, JJ;. Jones, RE; Klein, PA; Bammann, DJ, "Calculation of stress in atomistic simulation." Special Issue of Modelling and Simulation in Materials Science and Engineering (2004),12:S319.
diff --git a/doc/src/Build_basics.rst b/doc/src/Build_basics.rst
index 9ef209b3b3..91b23f000f 100644
--- a/doc/src/Build_basics.rst
+++ b/doc/src/Build_basics.rst
@@ -276,7 +276,7 @@ LAMMPS.
 
       Parallel build (see ``src/MAKE/Makefile.mpi``):
 
-      .. code-block:: bash
+      .. code-block:: make
 
          CC =            mpicxx
          CCFLAGS =       -g -O3
@@ -296,7 +296,7 @@ LAMMPS.
 
          If compilation stops with a message like the following:
 
-         .. code-block::
+         .. code-block:: output
 
             g++ -g -O3  -DLAMMPS_GZIP -DLAMMPS_MEMALIGN=64    -I../STUBS     -c ../main.cpp
             In file included from ../pointers.h:24:0,
diff --git a/doc/src/Build_development.rst b/doc/src/Build_development.rst
index a5deca4a39..c2645a2118 100644
--- a/doc/src/Build_development.rst
+++ b/doc/src/Build_development.rst
@@ -140,7 +140,7 @@ of the LAMMPS project on GitHub.
 The unit testing facility is integrated into the CMake build process
 of the LAMMPS source code distribution itself.  It can be enabled by
 setting ``-D ENABLE_TESTING=on`` during the CMake configuration step.
-It requires the `YAML <http://pyyaml.org/>`_ library and development
+It requires the `YAML <https://pyyaml.org/>`_ library and development
 headers (if those are not found locally a recent version will be
 downloaded and compiled along with LAMMPS and the test program) to
 compile and will download and compile a specific recent version of the
@@ -154,32 +154,48 @@ for implementing the tests.
    framework are more strict than for the main part of LAMMPS.  For
    example the default GNU C++ and Fortran compilers of RHEL/CentOS 7.x
    (version 4.8.x) are not sufficient.  The CMake configuration will try
-   to detect compatible versions and either skip incompatible tests or
-   stop with an error.
+   to detect incompatible versions and either skip incompatible tests or
+   stop with an error.  Also the number of tests will depend on
+   installed LAMMPS packages, development environment, operating system,
+   and configuration settings.
 
 After compilation is complete, the unit testing is started in the build
 folder using the ``ctest`` command, which is part of the CMake software.
-The output of this command will be looking something like this::
+The output of this command will be looking something like this:
 
-   [...]$ ctest
-   Test project /home/akohlmey/compile/lammps/build-testing
-         Start  1: MolPairStyle:hybrid-overlay
-   1/109 Test  #1: MolPairStyle:hybrid-overlay .........   Passed    0.02 sec
-         Start  2: MolPairStyle:hybrid
-   2/109 Test  #2: MolPairStyle:hybrid .................   Passed    0.01 sec
-         Start  3: MolPairStyle:lj_class2
-    [...]
-         Start 107: PotentialFileReader
- 107/109 Test #107: PotentialFileReader ................   Passed    0.04 sec
-         Start 108: EIMPotentialFileReader
- 108/109 Test #108: EIMPotentialFileReader .............   Passed    0.03 sec
-         Start 109: TestSimpleCommands
- 109/109 Test #109: TestSimpleCommands .................   Passed    0.02 sec
+.. code-block:: console
 
-   100% tests passed, 0 tests failed out of 26
+    $ ctest
+    Test project /home/akohlmey/compile/lammps/build-testing
+         Start   1: RunLammps
+   1/563 Test   #1: RunLammps ..........................................   Passed    0.28 sec
+         Start   2: HelpMessage
+   2/563 Test   #2: HelpMessage ........................................   Passed    0.06 sec
+         Start   3: InvalidFlag
+   3/563 Test   #3: InvalidFlag ........................................   Passed    0.06 sec
+         Start   4: Tokenizer
+   4/563 Test   #4: Tokenizer ..........................................   Passed    0.05 sec
+         Start   5: MemPool
+   5/563 Test   #5: MemPool ............................................   Passed    0.05 sec
+         Start   6: ArgUtils
+   6/563 Test   #6: ArgUtils ...........................................   Passed    0.05 sec
+       [...]
+         Start 561: ImproperStyle:zero
+ 561/563 Test #561: ImproperStyle:zero .................................   Passed    0.07 sec
+         Start 562: TestMliapPyUnified
+ 562/563 Test #562: TestMliapPyUnified .................................   Passed    0.16 sec
+         Start 563: TestPairList
+ 563/563 Test #563: TestPairList .......................................   Passed    0.06 sec
 
-   Total Test time (real) =  25.57 sec
+ 100% tests passed, 0 tests failed out of 563
 
+ Label Time Summary:
+ generated    =   0.85 sec*proc (3 tests)
+ noWindows    =   4.16 sec*proc (2 tests)
+ slow         =  78.33 sec*proc (67 tests)
+ unstable     =  28.23 sec*proc (34 tests)
+
+ Total Test time (real) = 132.34 sec
 
 The ``ctest`` command has many options, the most important ones are:
 
@@ -210,11 +226,13 @@ Fortran) and testing different aspects of the LAMMPS software and its features.
 The tests will adapt to the compilation settings of LAMMPS, so that tests
 will be skipped if prerequisite features are not available in LAMMPS.
 
-.. note::
+.. admonition:: Work in Progress
+   :class: note
 
    The unit test framework was added in spring 2020 and is under active
    development.  The coverage is not complete and will be expanded over
-   time.
+   time.  Preference is given to parts of the code base that are easy to
+   test or commonly used.
 
 Tests for styles of the same kind of style (e.g. pair styles or bond
 styles) are performed with the same test executable using different
@@ -248,9 +266,9 @@ the CMake option ``-D BUILD_MPI=off`` can significantly speed up testing,
 since this will skip the MPI initialization for each test run.
 Below is an example command and output:
 
-.. parsed-literal::
+.. code-block:: console
 
-   [tests]$ test_pair_style mol-pair-lj_cut.yaml
+   $ test_pair_style mol-pair-lj_cut.yaml
    [==========] Running 6 tests from 1 test suite.
    [----------] Global test environment set-up.
    [----------] 6 tests from PairStyle
@@ -530,7 +548,7 @@ commands like the following:
 
 .. code-block:: bash
 
-   $ clang-format -i some_file.cpp
+   clang-format -i some_file.cpp
 
 
 The following target are available for both, GNU make and CMake:
@@ -539,3 +557,19 @@ The following target are available for both, GNU make and CMake:
 
    make format-src       # apply clang-format to all files in src and the package folders
    make format-tests     # apply clang-format to all files in the unittest tree
+
+----------
+
+.. _gh-cli:
+
+GitHub command line interface
+-----------------------------
+
+GitHub is developing a `tool for the command line
+<https://cli.github.com>`_ that interacts with the GitHub website via a
+command called ``gh``.  This can be extremely convenient when working
+with a Git repository hosted on GitHub (like LAMMPS).  It is thus highly
+recommended to install it when doing LAMMPS development.
+
+The capabilities of the ``gh`` command is continually expanding, so
+please see the documentation at https://cli.github.com/manual/
diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst
index c44cfd6b4e..c0a40deeb1 100644
--- a/doc/src/Build_extras.rst
+++ b/doc/src/Build_extras.rst
@@ -12,11 +12,11 @@ in addition to
      - Traditional make
    * - .. code-block:: bash
 
-          $ cmake -D PKG_NAME=yes
+          cmake -D PKG_NAME=yes
 
-     - .. code-block:: bash
+     - .. code-block:: console
 
-          $ make yes-name
+          make yes-name
 
 as described on the :doc:`Build_package <Build_package>` page.
 
@@ -28,14 +28,16 @@ You may need to tell LAMMPS where it is found on your system.
 
 This is the list of packages that may require additional steps.
 
+.. this list must be kept in sync with its counterpart in Build_package.rst
 .. table_from_list::
    :columns: 6
 
    * :ref:`ADIOS <adios>`
    * :ref:`ATC <atc>`
    * :ref:`AWPMD <awpmd>`
-   * :ref:`COLVARS <colvars>`
+   * :ref:`COLVARS <colvar>`
    * :ref:`COMPRESS <compress>`
+   * :ref:`ELECTRODE <electrode>`
    * :ref:`GPU <gpu>`
    * :ref:`H5MD <h5md>`
    * :ref:`INTEL <intel>`
@@ -148,7 +150,9 @@ CMake build
 * sm_60 or sm_61 for Pascal (supported since CUDA 8)
 * sm_70 for Volta (supported since CUDA 9)
 * sm_75 for Turing (supported since CUDA 10)
-* sm_80 for Ampere (supported since CUDA 11)
+* sm_80 or sm_86 for Ampere (supported since CUDA 11, sm_86 since CUDA 11.1)
+* sm_89 for Lovelace (supported since CUDA 11.8)
+* sm_90 for Hopper (supported since CUDA 12.0)
 
 A more detailed list can be found, for example,
 at `Wikipedia's CUDA article <https://en.wikipedia.org/wiki/CUDA#GPUs_supported>`_
@@ -221,10 +225,10 @@ script with the specified args:
 
 .. code-block:: bash
 
-  $ make lib-gpu               # print help message
-  $ make lib-gpu args="-b"     # build GPU library with default Makefile.linux
-  $ make lib-gpu args="-m xk7 -p single -o xk7.single"  # create new Makefile.xk7.single, altered for single-precision
-  $ make lib-gpu args="-m mpi -a sm_60 -p mixed -b" # build GPU library with mixed precision and P100 using other settings in Makefile.mpi
+  make lib-gpu               # print help message
+  make lib-gpu args="-b"     # build GPU library with default Makefile.linux
+  make lib-gpu args="-m xk7 -p single -o xk7.single"  # create new Makefile.xk7.single, altered for single-precision
+  make lib-gpu args="-m mpi -a sm_60 -p mixed -b" # build GPU library with mixed precision and P100 using other settings in Makefile.mpi
 
 Note that this procedure starts with a Makefile.machine in lib/gpu, as
 specified by the "-m" switch.  For your convenience, machine makefiles
@@ -337,13 +341,13 @@ minutes to hours) to build.  Of course you only need to do that once.)
 
       .. code-block:: bash
 
-         $ make lib-kim              # print help message
-         $ make lib-kim args="-b "   # (re-)install KIM API lib with only example models
-         $ make lib-kim args="-b -a Glue_Ercolessi_Adams_Al__MO_324507536345_001"  # ditto plus one model
-         $ make lib-kim args="-b -a everything"     # install KIM API lib with all models
-         $ make lib-kim args="-n -a EAM_Dynamo_Ackland_W__MO_141627196590_002"       # add one model or model driver
-         $ make lib-kim args="-p /usr/local" # use an existing KIM API installation at the provided location
-         $ make lib-kim args="-p /usr/local -a EAM_Dynamo_Ackland_W__MO_141627196590_002" # ditto but add one model or driver
+         make lib-kim              # print help message
+         make lib-kim args="-b "   # (re-)install KIM API lib with only example models
+         make lib-kim args="-b -a Glue_Ercolessi_Adams_Al__MO_324507536345_001"  # ditto plus one model
+         make lib-kim args="-b -a everything"     # install KIM API lib with all models
+         make lib-kim args="-n -a EAM_Dynamo_Ackland_W__MO_141627196590_002"       # add one model or model driver
+         make lib-kim args="-p /usr/local" # use an existing KIM API installation at the provided location
+         make lib-kim args="-p /usr/local -a EAM_Dynamo_Ackland_W__MO_141627196590_002" # ditto but add one model or driver
 
       When using the "-b " option, the KIM library is built using its native
       cmake build system.  The ``lib/kim/Install.py`` script supports a
@@ -355,7 +359,7 @@ minutes to hours) to build.  Of course you only need to do that once.)
 
       .. code-block:: bash
 
-         $ CMAKE=cmake3 CXX=g++-11 CC=gcc-11 FC=gfortran-11 make lib-kim args="-b "  # (re-)install KIM API lib using cmake3 and gnu v11 compilers with only example models
+         CMAKE=cmake3 CXX=g++-11 CC=gcc-11 FC=gfortran-11 make lib-kim args="-b "  # (re-)install KIM API lib using cmake3 and gnu v11 compilers with only example models
 
       Settings for debugging OpenKIM web queries discussed below need to
       be applied by adding them to the ``LMP_INC`` variable through
@@ -808,11 +812,11 @@ library.
 
       .. code-block:: bash
 
-         $ make lib-latte                          # print help message
-         $ make lib-latte args="-b"                # download and build in lib/latte/LATTE-master
-         $ make lib-latte args="-p $HOME/latte"    # use existing LATTE installation in $HOME/latte
-         $ make lib-latte args="-b -m gfortran"    # download and build in lib/latte and
-                                                   #   copy Makefile.lammps.gfortran to Makefile.lammps
+         make lib-latte                        # print help message
+         make lib-latte args="-b"              # download and build in lib/latte/LATTE-master
+         make lib-latte args="-p $HOME/latte"  # use existing LATTE installation in $HOME/latte
+         make lib-latte args="-b -m gfortran"  # download and build in lib/latte and
+                                               #   copy Makefile.lammps.gfortran to Makefile.lammps
 
       Note that 3 symbolic (soft) links, ``includelink`` and ``liblink``
       and ``filelink.o``, are created in ``lib/latte`` to point to
@@ -911,12 +915,12 @@ more details.
 
       .. code-block:: bash
 
-         $ make lib-mscg             # print help message
-         $ make lib-mscg args="-b -m serial"   # download and build in lib/mscg/MSCG-release-master
-                                               # with the settings compatible with "make serial"
-         $ make lib-mscg args="-b -m mpi"      # download and build in lib/mscg/MSCG-release-master
-                                               # with the settings compatible with "make mpi"
-         $ make lib-mscg args="-p /usr/local/mscg-release" # use the existing MS-CG installation in /usr/local/mscg-release
+         make lib-mscg             # print help message
+         make lib-mscg args="-b -m serial"   # download and build in lib/mscg/MSCG-release-master
+                                             # with the settings compatible with "make serial"
+         make lib-mscg args="-b -m mpi"      # download and build in lib/mscg/MSCG-release-master
+                                             # with the settings compatible with "make mpi"
+         make lib-mscg args="-p /usr/local/mscg-release" # use the existing MS-CG installation in /usr/local/mscg-release
 
       Note that 2 symbolic (soft) links, ``includelink`` and ``liblink``,
       will be created in ``lib/mscg`` to point to the MS-CG
@@ -968,10 +972,10 @@ POEMS package
 
       .. code-block:: bash
 
-         $ make lib-poems                   # print help message
-         $ make lib-poems args="-m serial"  # build with GNU g++ compiler (settings as with "make serial")
-         $ make lib-poems args="-m mpi"     # build with default MPI C++ compiler (settings as with "make mpi")
-         $ make lib-poems args="-m icc"     # build with Intel icc compiler
+         make lib-poems                   # print help message
+         make lib-poems args="-m serial"  # build with GNU g++ compiler (settings as with "make serial")
+         make lib-poems args="-m mpi"     # build with default MPI C++ compiler (settings as with "make mpi")
+         make lib-poems args="-m icc"     # build with Intel icc compiler
 
       The build should produce two files: ``lib/poems/libpoems.a`` and
       ``lib/poems/Makefile.lammps``.  The latter is copied from an
@@ -1057,10 +1061,10 @@ binary package provided by your operating system.
 
       .. code-block:: bash
 
-         $ make lib-voronoi                          # print help message
-         $ make lib-voronoi args="-b"                # download and build the default version in lib/voronoi/voro++-<version>
-         $ make lib-voronoi args="-p $HOME/voro++"   # use existing Voro++ installation in $HOME/voro++
-         $ make lib-voronoi args="-b -v voro++0.4.6" # download and build the 0.4.6 version in lib/voronoi/voro++-0.4.6
+         make lib-voronoi                          # print help message
+         make lib-voronoi args="-b"                # download and build the default version in lib/voronoi/voro++-<version>
+         make lib-voronoi args="-p $HOME/voro++"   # use existing Voro++ installation in $HOME/voro++
+         make lib-voronoi args="-b -v voro++0.4.6" # download and build the 0.4.6 version in lib/voronoi/voro++-0.4.6
 
       Note that 2 symbolic (soft) links, ``includelink`` and
       ``liblink``, are created in lib/voronoi to point to the Voro++
@@ -1101,13 +1105,13 @@ systems.
 
       .. code-block:: bash
 
-         $ make yes-adios
+         make yes-adios
 
       otherwise, set ADIOS2_DIR environment variable when turning on the package:
 
       .. code-block:: bash
 
-         $ ADIOS2_DIR=path make yes-adios   # path is where ADIOS 2.x is installed
+         ADIOS2_DIR=path make yes-adios   # path is where ADIOS 2.x is installed
 
 ----------
 
@@ -1136,10 +1140,10 @@ The ATC package requires the MANYBODY package also be installed.
 
       .. code-block:: bash
 
-         $ make lib-atc                      # print help message
-         $ make lib-atc args="-m serial"     # build with GNU g++ compiler and MPI STUBS (settings as with "make serial")
-         $ make lib-atc args="-m mpi"        # build with default MPI compiler (settings as with "make mpi")
-         $ make lib-atc args="-m icc"        # build with Intel icc compiler
+         make lib-atc                      # print help message
+         make lib-atc args="-m serial"     # build with GNU g++ compiler and MPI STUBS (settings as with "make serial")
+         make lib-atc args="-m mpi"        # build with default MPI compiler (settings as with "make mpi")
+         make lib-atc args="-m icc"        # build with Intel icc compiler
 
       The build should produce two files: ``lib/atc/libatc.a`` and
       ``lib/atc/Makefile.lammps``.  The latter is copied from an
@@ -1158,17 +1162,17 @@ The ATC package requires the MANYBODY package also be installed.
 
       .. code-block:: bash
 
-         $ make lib-linalg                     # print help message
-         $ make lib-linalg args="-m serial"    # build with GNU Fortran compiler (settings as with "make serial")
-         $ make lib-linalg args="-m mpi"       # build with default MPI Fortran compiler (settings as with "make mpi")
-         $ make lib-linalg args="-m gfortran"  # build with GNU Fortran compiler
+         make lib-linalg                   # print help message
+         make lib-linalg args="-m serial"  # build with GNU C++ compiler (settings as with "make serial")
+         make lib-linalg args="-m mpi"     # build with default MPI C++ compiler (settings as with "make mpi")
+         make lib-linalg args="-m g++"     # build with GNU Fortran compiler
 
 ----------
 
 .. _awpmd:
 
 AWPMD package
-------------------
+-------------
 
 .. tabs::
 
@@ -1187,10 +1191,10 @@ AWPMD package
 
       .. code-block:: bash
 
-         $ make lib-awpmd                   # print help message
-         $ make lib-awpmd args="-m serial"  # build with GNU g++ compiler and MPI STUBS (settings as with "make serial")
-         $ make lib-awpmd args="-m mpi"     # build with default MPI compiler (settings as with "make mpi")
-         $ make lib-awpmd args="-m icc"     # build with Intel icc compiler
+         make lib-awpmd                   # print help message
+         make lib-awpmd args="-m serial"  # build with GNU g++ compiler and MPI STUBS (settings as with "make serial")
+         make lib-awpmd args="-m mpi"     # build with default MPI compiler (settings as with "make mpi")
+         make lib-awpmd args="-m icc"     # build with Intel icc compiler
 
       The build should produce two files: ``lib/awpmd/libawpmd.a`` and
       ``lib/awpmd/Makefile.lammps``.  The latter is copied from an
@@ -1209,21 +1213,20 @@ AWPMD package
 
       .. code-block:: bash
 
-         $ make lib-linalg                     # print help message
-         $ make lib-linalg args="-m serial"    # build with GNU Fortran compiler (settings as with "make serial")
-         $ make lib-linalg args="-m mpi"       # build with default MPI Fortran compiler (settings as with "make mpi")
-         $ make lib-linalg args="-m gfortran"  # build with GNU Fortran compiler
+         make lib-linalg                   # print help message
+         make lib-linalg args="-m serial"  # build with GNU C++ compiler (settings as with "make serial")
+         make lib-linalg args="-m mpi"     # build with default MPI C++ compiler (settings as with "make mpi")
+         make lib-linalg args="-m g++"     # build with GNU C++ compiler
 
 ----------
 
-.. _colvars:
+.. _colvar:
 
 COLVARS package
----------------------------------------
+---------------
 
-This package includes the `Colvars library
-<https://colvars.github.io/>`_ into the LAMMPS distribution, which can
-be built for the most part with all major versions of the C++ language.
+This package enables the use of the `Colvars <https://colvars.github.io/>`_
+module included in the LAMMPS source distribution.
 
 
 .. tabs::
@@ -1250,10 +1253,10 @@ be built for the most part with all major versions of the C++ language.
 
       .. code-block:: bash
 
-         $ make lib-colvars                      # print help message
-         $ make lib-colvars args="-m serial"     # build with GNU g++ compiler (settings as with "make serial")
-         $ make lib-colvars args="-m mpi"        # build with default MPI compiler (settings as with "make mpi")
-         $ make lib-colvars args="-m g++-debug"  # build with GNU g++ compiler and colvars debugging enabled
+         make lib-colvars                      # print help message
+         make lib-colvars args="-m serial"     # build with GNU g++ compiler (settings as with "make serial")
+         make lib-colvars args="-m mpi"        # build with default MPI compiler (settings as with "make mpi")
+         make lib-colvars args="-m g++-debug"  # build with GNU g++ compiler and colvars debugging enabled
 
       The "machine" argument of the "-m" flag is used to find a
       Makefile.machine to use as build recipe.  If it does not already
@@ -1265,8 +1268,8 @@ be built for the most part with all major versions of the C++ language.
 
       .. code-block:: bash
 
-         $ COLVARS_DEBUG=yes make lib-colvars args="-m machine"  # Build with debug code (much slower)
-         $ COLVARS_LEPTON=no make lib-colvars args="-m machine"  # Build without Lepton (included otherwise)
+         COLVARS_DEBUG=yes make lib-colvars args="-m machine"  # Build with debug code (much slower)
+         COLVARS_LEPTON=no make lib-colvars args="-m machine"  # Build without Lepton (included otherwise)
 
       The build should produce two files: the library ``lib/colvars/libcolvars.a``
       (which also includes Lepton objects if enabled) and the specification file
@@ -1300,9 +1303,9 @@ This package depends on the KSPACE package.
 
       .. code-block:: bash
 
-         $ make lib-electrode                   # print help message
-         $ make lib-electrode args="-m serial"  # build with GNU g++ compiler and MPI STUBS (settings as with "make serial")
-         $ make lib-electrode args="-m mpi"     # build with default MPI compiler (settings as with "make mpi")
+         make lib-electrode                   # print help message
+         make lib-electrode args="-m serial"  # build with GNU g++ compiler and MPI STUBS (settings as with "make serial")
+         make lib-electrode args="-m mpi"     # build with default MPI compiler (settings as with "make mpi")
 
 
       Note that the ``Makefile.lammps`` file has settings for the BLAS
@@ -1313,10 +1316,10 @@ This package depends on the KSPACE package.
 
       .. code-block:: bash
 
-         $ make lib-linalg                     # print help message
-         $ make lib-linalg args="-m serial"    # build with GNU Fortran compiler (settings as with "make serial")
-         $ make lib-linalg args="-m mpi"       # build with default MPI Fortran compiler (settings as with "make mpi")
-         $ make lib-linalg args="-m gfortran"  # build with GNU Fortran compiler
+         make lib-linalg                     # print help message
+         make lib-linalg args="-m serial"    # build with GNU Fortran compiler (settings as with "make serial")
+         make lib-linalg args="-m mpi"       # build with default MPI Fortran compiler (settings as with "make mpi")
+         make lib-linalg args="-m gfortran"  # build with GNU Fortran compiler
 
       The package itself is activated with ``make yes-KSPACE`` and
       ``make yes-ELECTRODE``
@@ -1356,8 +1359,8 @@ at: `https://github.com/ICAMS/lammps-user-pace/ <https://github.com/ICAMS/lammps
 
       .. code-block:: bash
 
-         $ make lib-pace                          # print help message
-         $ make lib-pace args="-b"                # download and build the default version in lib/pace
+         make lib-pace                          # print help message
+         make lib-pace args="-b"                # download and build the default version in lib/pace
 
       You should not need to edit the ``lib/pace/Makefile.lammps`` file.
 
@@ -1456,10 +1459,10 @@ LAMMPS build.
 
       .. code-block:: bash
 
-         $ make lib-plumed                         # print help message
-         $ make lib-plumed args="-b"               # download and build PLUMED in lib/plumed/plumed2
-         $ make lib-plumed args="-p $HOME/.local"  # use existing PLUMED installation in $HOME/.local
-         $ make lib-plumed args="-p /usr/local -m shared"  # use existing PLUMED installation in
+         make lib-plumed                         # print help message
+         make lib-plumed args="-b"               # download and build PLUMED in lib/plumed/plumed2
+         make lib-plumed args="-p $HOME/.local"  # use existing PLUMED installation in $HOME/.local
+         make lib-plumed args="-p /usr/local -m shared"  # use existing PLUMED installation in
                                                            # /usr/local and use shared linkage mode
 
       Note that 2 symbolic (soft) links, ``includelink`` and ``liblink``
@@ -1472,8 +1475,8 @@ LAMMPS build.
 
       .. code-block:: bash
 
-         $ make yes-plumed
-         $ make machine
+         make yes-plumed
+         make machine
 
       Once this compilation completes you should be able to run LAMMPS
       in the usual way.  For shared linkage mode, libplumed.so must be
@@ -1525,8 +1528,8 @@ the HDF5 library.
 
       .. code-block:: bash
 
-         $ make lib-h5md                     # print help message
-         $ make lib-h5md args="-m h5cc"      # build with h5cc compiler
+         make lib-h5md                     # print help message
+         make lib-h5md args="-m h5cc"      # build with h5cc compiler
 
       The build should produce two files: ``lib/h5md/libch5md.a`` and
       ``lib/h5md/Makefile.lammps``.  The latter is copied from an
@@ -1580,10 +1583,10 @@ details please see ``lib/hdnnp/README`` and the `n2p2 build documentation
 
       .. code-block:: bash
 
-         $ make lib-hdnnp             # print help message
-         $ make lib-hdnnp args="-b"   # download and build in lib/hdnnp/n2p2-...
-         $ make lib-hdnnp args="-b -v 2.1.4" # download and build specific version
-         $ make lib-hdnnp args="-p /usr/local/n2p2" # use the existing n2p2 installation in /usr/local/n2p2
+         make lib-hdnnp             # print help message
+         make lib-hdnnp args="-b"   # download and build in lib/hdnnp/n2p2-...
+         make lib-hdnnp args="-b -v 2.1.4" # download and build specific version
+         make lib-hdnnp args="-p /usr/local/n2p2" # use the existing n2p2 installation in /usr/local/n2p2
 
       Note that 3 symbolic (soft) links, ``includelink``, ``liblink`` and
       ``Makefile.lammps``, will be created in ``lib/hdnnp`` to point to
@@ -1683,8 +1686,8 @@ MDI package
 
       .. code-block:: bash
 
-         $ python Install.py -m gcc       # build using gcc compiler
-         $ python Install.py -m icc       # build using icc compiler
+         python Install.py -m gcc       # build using gcc compiler
+         python Install.py -m icc       # build using icc compiler
 
       The build should produce two files: ``lib/mdi/includelink/mdi.h``
       and ``lib/mdi/liblink/libmdi.so``\ .
@@ -1718,9 +1721,9 @@ they will be downloaded the first time this package is installed.
 
       .. code-block:: bash
 
-         $ make lib-mesont                    # print help message
-         $ make lib-mesont args="-m gfortran" # build with GNU g++ compiler (settings as with "make serial")
-         $ make lib-mesont args="-m ifort"    # build with Intel icc compiler
+         make lib-mesont                    # print help message
+         make lib-mesont args="-m gfortran" # build with GNU g++ compiler (settings as with "make serial")
+         make lib-mesont args="-m ifort"    # build with Intel icc compiler
 
       The build should produce two files: ``lib/mesont/libmesont.a`` and
       ``lib/mesont/Makefile.lammps``\ .  The latter is copied from an
@@ -1833,6 +1836,22 @@ OPENMP package
       For other platforms and compilers, please consult the
       documentation about OpenMP support for your compiler.
 
+.. admonition:: Adding OpenMP support on macOS
+   :class: note
+
+   Apple offers the `Xcode package and IDE
+   <https://developer.apple.com/xcode/>`_ for compiling software on
+   macOS, so you have likely installed it to compile LAMMPS.  Their
+   compiler is based on `Clang <https://clang.llvm.org/>`, but while it
+   is capable of processing OpenMP directives, the necessary header
+   files and OpenMP runtime library are missing.  The `R developers
+   <https://www.r-project.org/>` have figured out a way to build those
+   in a compatible fashion. One can download them from
+   `https://mac.r-project.org/openmp/
+   <https://mac.r-project.org/openmp/>`_.  Simply adding those files as
+   instructed enables the Xcode C++ compiler to compile LAMMPS with ``-D
+   BUILD_OMP=yes``.
+
 ----------
 
 .. _qmmm:
@@ -1887,10 +1906,10 @@ verified to work in February 2020 with Quantum Espresso versions 6.3 to
 
       .. code-block:: bash
 
-         $ make lib-qmmm                      # print help message
-         $ make lib-qmmm args="-m serial"     # build with GNU Fortran compiler (settings as in "make serial")
-         $ make lib-qmmm args="-m mpi"        # build with default MPI compiler (settings as in "make mpi")
-         $ make lib-qmmm args="-m gfortran"   # build with GNU Fortran compiler
+         make lib-qmmm                      # print help message
+         make lib-qmmm args="-m serial"     # build with GNU Fortran compiler (settings as in "make serial")
+         make lib-qmmm args="-m mpi"        # build with default MPI compiler (settings as in "make mpi")
+         make lib-qmmm args="-m gfortran"   # build with GNU Fortran compiler
 
       The build should produce two files: ``lib/qmmm/libqmmm.a`` and
       ``lib/qmmm/Makefile.lammps``.  The latter is copied from an
@@ -1929,7 +1948,7 @@ within CMake will download the non-commercial use version.
 
          -D DOWNLOAD_QUIP=value       # download QUIP library for build, value = no (default) or yes
          -D QUIP_LIBRARY=path         # path to libquip.a (only needed if a custom location)
- 
+
       CMake will try to download and build the QUIP library from GitHub, if it is not
       found on the local machine. This requires to have git installed. It will use the same compilers
       and flags as used for compiling LAMMPS.  Currently this is only supported for the GNU and the
@@ -2028,9 +2047,9 @@ Eigen3 is a template library, so you do not need to build it.
 
       .. code-block:: bash
 
-         $ make lib-smd                         # print help message
-         $ make lib-smd args="-b"               # download to lib/smd/eigen3
-         $ make lib-smd args="-p /usr/include/eigen3"    # use existing Eigen installation in /usr/include/eigen3
+         make lib-smd                         # print help message
+         make lib-smd args="-b"               # download to lib/smd/eigen3
+         make lib-smd args="-p /usr/include/eigen3"    # use existing Eigen installation in /usr/include/eigen3
 
       Note that a symbolic (soft) link named ``includelink`` is created
       in ``lib/smd`` to point to the Eigen dir.  When LAMMPS builds it
diff --git a/doc/src/Build_link.rst b/doc/src/Build_link.rst
index 5255620231..79868de83c 100644
--- a/doc/src/Build_link.rst
+++ b/doc/src/Build_link.rst
@@ -209,7 +209,7 @@ You can verify whether all required shared libraries are found with the
 
 .. code-block:: bash
 
-   $ LD_LIBRARY_PATH=/home/user/lammps/src ldd caller
+   LD_LIBRARY_PATH=/home/user/lammps/src ldd caller
         linux-vdso.so.1 (0x00007ffe729e0000)
         liblammps.so => /home/user/lammps/src/liblammps.so (0x00007fc91bb9e000)
         libstdc++.so.6 => /lib64/libstdc++.so.6 (0x00007fc91b984000)
@@ -222,7 +222,7 @@ If a required library is missing, you would get a 'not found' entry:
 
 .. code-block:: bash
 
-   $  ldd caller
+   ldd caller
         linux-vdso.so.1 (0x00007ffd672fe000)
         liblammps.so => not found
         libstdc++.so.6 => /usr/lib64/libstdc++.so.6 (0x00007fb7c7e86000)
diff --git a/doc/src/Build_manual.rst b/doc/src/Build_manual.rst
index 90633d0811..9b0f00276c 100644
--- a/doc/src/Build_manual.rst
+++ b/doc/src/Build_manual.rst
@@ -48,18 +48,15 @@ Build using GNU make
 
 The LAMMPS manual is written in `reStructuredText <rst_>`_ format which
 can be translated to different output format using the `Sphinx
-<sphinx_>`_ document generator tool.  It also incorporates programmer
-documentation extracted from the LAMMPS C++ sources through the `Doxygen
-<https://doxygen.nl>`_ program.  Currently the translation to HTML, PDF
-(via LaTeX), ePUB (for many e-book readers) and MOBI (for Amazon Kindle
-readers) are supported.  For that to work a Python 3 interpreter, the
-``doxygen`` tools and internet access to download additional files and
-tools are required.  This download is usually only required once or
-after the documentation folder is returned to a pristine state with
-``make clean-all``.
-
-.. _rst: https://docutils.readthedocs.io/en/sphinx-docs/user/rst/quickstart.html
-.. _sphinx: https://www.sphinx-doc.org
+<https://sphinx-doc.org>`_ document generator tool.  It also
+incorporates programmer documentation extracted from the LAMMPS C++
+sources through the `Doxygen <https://doxygen.nl>`_ program.  Currently
+the translation to HTML, PDF (via LaTeX), ePUB (for many e-book readers)
+and MOBI (for Amazon Kindle readers) are supported.  For that to work a
+Python 3 interpreter, the ``doxygen`` tools and internet access to
+download additional files and tools are required.  This download is
+usually only required once or after the documentation folder is returned
+to a pristine state with ``make clean-all``.
 
 For the documentation build a python virtual environment is set up in
 the folder ``doc/docenv`` and various python packages are installed into
@@ -128,38 +125,29 @@ common setups:
 
       .. code-block:: bash
 
-         sudo apt-get install python-virtualenv git doxygen
+         sudo apt-get install git doxygen
 
    .. tab:: RHEL or CentOS (Version 7.x)
 
       .. code-block:: bash
 
-         sudo yum install python3-virtualenv git doxygen
+         sudo yum install git doxygen
 
    .. tab:: Fedora or RHEL/CentOS (8.x or later)
 
       .. code-block:: bash
 
-         sudo dnf install python3-virtualenv git doxygen
+         sudo dnf install git doxygen
 
-   .. tab:: MacOS X
+   .. tab:: macOS
 
       *Python 3*
 
-      Download the latest Python 3 MacOS X package from
+      If Python 3 is not available on your macOS system, you can
+      download the latest Python 3 macOS package from
       `https://www.python.org <https://www.python.org>`_ and install it.
       This will install both Python 3 and pip3.
 
-      *virtualenv*
-
-      Once Python 3 is installed, open a Terminal and type
-
-      .. code-block:: bash
-
-         pip3 install virtualenv
-
-      This will install virtualenv from the Python Package Index.
-
 Prerequisites for PDF
 ---------------------
 
@@ -179,7 +167,7 @@ math expressions transparently into embedded images.
 For converting the generated ePUB file to a MOBI format file (for e-book
 readers, like Kindle, that cannot read ePUB), you also need to have the
 ``ebook-convert`` tool from the "calibre" software
-installed. `http://calibre-ebook.com/ <http://calibre-ebook.com/>`_
+installed. `https://calibre-ebook.com/ <https://calibre-ebook.com/>`_
 Typing ``make mobi`` will first create the ePUB file and then convert
 it.  On the Kindle readers in particular, you also have support for PDF
 files, so you could download and view the PDF version as an alternative.
@@ -219,9 +207,20 @@ be multiple tests run automatically:
 - A test that only standard, printable ASCII text characters are used.
   This runs the command ``env LC_ALL=C grep -n '[^ -~]' src/*.rst`` and
   thus prints all offending lines with filename and line number
-  prepended to the screen.  Special characters like the Angstrom
-  :math:`\mathrm{\mathring{A}}` should be typeset with embedded math
-  (like this ``:math:`\mathrm{\mathring{A}}```\ ).
+  prepended to the screen.  Special characters like Greek letters
+  (:math:`\alpha~~\sigma~~\epsilon`), super- or subscripts
+  (:math:`x^2~~\mathrm{U}_{LJ}`), mathematical expressions
+  (:math:`\frac{1}{2}\mathrm{N}~~x\to\infty`), or the Angstrom symbol
+  (:math:`\AA`) should be typeset with embedded LaTeX (like this
+  ``:math:`\alpha \sigma \epsilon```, ``:math:`x^2 \mathrm{E}_{LJ}```,
+  ``:math:`\frac{1}{2}\mathrm{N} x\to\infty```, or ``:math:`\AA```\ ).
+
+- Embedded LaTeX is rendered in HTML output with `MathJax
+  <https://www.mathjax.org/>`_ and in PDF output by passing the embedded
+  text to LaTeX.  Some care has to be taken, though, since there are
+  limitations which macros and features can be used in either mode, so
+  it is recommended to always check whether any new or changed
+  documentation does translate and render correctly with either output.
 
 - A test whether all styles are documented and listed in their
   respective overview pages.  A typical output with warnings looks like this:
@@ -252,6 +251,5 @@ manual with ``make spelling``.  This requires `a library called enchant
 positives* (e.g. keywords, names, abbreviations) those can be added to
 the file ``lammps/doc/utils/sphinx-config/false_positives.txt``.
 
-.. _rst: https://docutils.readthedocs.io/en/sphinx-docs/user/rst/quickstart.html
-
 .. _lws: https://www.lammps.org
+.. _rst: https://www.sphinx-doc.org/en/master/usage/restructuredtext/index.html
diff --git a/doc/src/Build_package.rst b/doc/src/Build_package.rst
index 9eeda4d8d4..6d376a7cd6 100644
--- a/doc/src/Build_package.rst
+++ b/doc/src/Build_package.rst
@@ -30,14 +30,16 @@ steps, as explained on the :doc:`Build extras <Build_extras>` page.
 These links take you to the extra instructions for those select
 packages:
 
+.. this list must be kept in sync with its counterpart in Build_extras.rst
 .. table_from_list::
    :columns: 6
 
    * :ref:`ADIOS <adios>`
    * :ref:`ATC <atc>`
    * :ref:`AWPMD <awpmd>`
-   * :ref:`COLVARS <colvars>`
+   * :ref:`COLVARS <colvar>`
    * :ref:`COMPRESS <compress>`
+   * :ref:`ELECTRODE <electrode>`
    * :ref:`GPU <gpu>`
    * :ref:`H5MD <h5md>`
    * :ref:`INTEL <intel>`
@@ -45,7 +47,10 @@ packages:
    * :ref:`KOKKOS <kokkos>`
    * :ref:`LATTE <latte>`
    * :ref:`MACHDYN <machdyn>`
+   * :ref:`MDI <mdi>`
+   * :ref:`MESONT <mesont>`
    * :ref:`ML-HDNNP <ml-hdnnp>`
+   * :ref:`ML-IAP <mliap>`
    * :ref:`ML-PACE <ml-pace>`
    * :ref:`ML-QUIP <ml-quip>`
    * :ref:`MOLFILE <molfile>`
diff --git a/doc/src/Build_settings.rst b/doc/src/Build_settings.rst
index 7e627a052f..2d83908bb1 100644
--- a/doc/src/Build_settings.rst
+++ b/doc/src/Build_settings.rst
@@ -111,26 +111,25 @@ LAMMPS can use them if they are available on your system.
       files in its default search path.  You must specify ``FFT_LIB``
       with the appropriate FFT libraries to include in the link.
 
-The `KISS FFT library <http://kissfft.sf.net>`_ is included in the LAMMPS
-distribution.  It is portable across all platforms.  Depending on the size
-of the FFTs and the number of processors used, the other libraries listed
-here can be faster.
+The `KISS FFT library <https://github.com/mborgerding/kissfft>`_ is
+included in the LAMMPS distribution.  It is portable across all
+platforms.  Depending on the size of the FFTs and the number of
+processors used, the other libraries listed here can be faster.
 
 However, note that long-range Coulombics are only a portion of the
-per-timestep CPU cost, FFTs are only a portion of long-range
-Coulombics, and 1d FFTs are only a portion of the FFT cost (parallel
-communication can be costly).  A breakdown of these timings is printed
-to the screen at the end of a run when using the
-:doc:`kspace_style pppm <kspace_style>` command. The
-:doc:`Screen and logfile output <Run_output>`
-page gives more details.  A more detailed (and time consuming)
-report of the FFT performance is generated with the
+per-timestep CPU cost, FFTs are only a portion of long-range Coulombics,
+and 1d FFTs are only a portion of the FFT cost (parallel communication
+can be costly).  A breakdown of these timings is printed to the screen
+at the end of a run when using the :doc:`kspace_style pppm
+<kspace_style>` command. The :doc:`Screen and logfile output
+<Run_output>` page gives more details.  A more detailed (and time
+consuming) report of the FFT performance is generated with the
 :doc:`kspace_modify fftbench yes <kspace_modify>` command.
 
 FFTW is a fast, portable FFT library that should also work on any
-platform and can be faster than the KISS FFT library.  You can
-download it from `www.fftw.org <http://www.fftw.org>`_.  LAMMPS requires
-version 3.X; the legacy version 2.1.X is no longer supported.
+platform and can be faster than the KISS FFT library.  You can download
+it from `www.fftw.org <https://www.fftw.org>`_.  LAMMPS requires version
+3.X; the legacy version 2.1.X is no longer supported.
 
 Building FFTW for your box should be as simple as ``./configure; make;
 make install``.  The install command typically requires root privileges
diff --git a/doc/src/Commands_all.rst b/doc/src/Commands_all.rst
index a868ad84fc..b0218d4302 100644
--- a/doc/src/Commands_all.rst
+++ b/doc/src/Commands_all.rst
@@ -14,7 +14,9 @@
 General commands
 ================
 
-An alphabetic list of general LAMMPS commands.
+An alphabetic list of general LAMMPS commands.  Note that style
+commands with many variants, can be more easily accessed via the small
+table above.
 
 .. table_from_list::
    :columns: 5
diff --git a/doc/src/Commands_removed.rst b/doc/src/Commands_removed.rst
index 1000d11e29..690921bfc9 100644
--- a/doc/src/Commands_removed.rst
+++ b/doc/src/Commands_removed.rst
@@ -2,14 +2,17 @@ Removed commands and packages
 =============================
 
 This page lists LAMMPS commands and packages that have been removed from
-the distribution and provides suggestions for alternatives or replacements.
-LAMMPS has special dummy styles implemented, that will stop LAMMPS and
-print a suitable error message in most cases, when a style/command is used
-that has been removed.
+the distribution and provides suggestions for alternatives or
+replacements.  LAMMPS has special dummy styles implemented, that will
+stop LAMMPS and print a suitable error message in most cases, when a
+style/command is used that has been removed or will replace the command
+with the direct alternative (if available) and print a warning.
 
 Fix ave/spatial and fix ave/spatial/sphere
 ------------------------------------------
 
+.. deprecated:: 11Dec2015
+
 The fixes ave/spatial and ave/spatial/sphere have been removed from LAMMPS
 since they were superseded by the more general and extensible "chunk
 infrastructure".  Here the system is partitioned in one of many possible
@@ -30,18 +33,21 @@ The code in the :ref:`MEAM package <PKG-MEAM>` is a translation of the
 Fortran code of MEAM into C++, which removes several restrictions
 (e.g. there can be multiple instances in hybrid pair styles) and allows
 for some optimizations leading to better performance.  The pair style
-:doc:`meam <pair_meam>` has the exact same syntax.
+:doc:`meam <pair_meam>` has the exact same syntax.  For a transition
+period the C++ version of MEAM was called USER-MEAMC so it could
+coexist with the Fortran version.
 
 REAX package
 ------------
 
 The REAX package has been removed since it was superseded by the
-:ref:`REAXFF package <PKG-REAXFF>`.  The REAXFF
-package has been tested to yield equivalent results to the REAX package,
-offers better performance, supports OpenMP multi-threading via OPENMP,
-and GPU and threading parallelization through KOKKOS.  The new pair styles
-are not syntax compatible with the removed reax pair style, so input
-files will have to be adapted.
+:ref:`REAXFF package <PKG-REAXFF>`.  The REAXFF package has been tested
+to yield equivalent results to the REAX package, offers better
+performance, supports OpenMP multi-threading via OPENMP, and GPU and
+threading parallelization through KOKKOS.  The new pair styles are not
+syntax compatible with the removed reax pair style, so input files will
+have to be adapted.  The REAXFF package was originally called
+USER-REAXC.
 
 USER-CUDA package
 -----------------
@@ -60,5 +66,6 @@ restart2data tool
 The functionality of the restart2data tool has been folded into the
 LAMMPS executable directly instead of having a separate tool.  A
 combination of the commands :doc:`read_restart <read_restart>` and
-:doc:`write_data <write_data>` can be used to the same effect.  For added
-convenience this conversion can also be triggered by :doc:`command line flags <Run_options>`
+:doc:`write_data <write_data>` can be used to the same effect.  For
+added convenience this conversion can also be triggered by
+:doc:`command line flags <Run_options>`
diff --git a/doc/src/Developer.rst b/doc/src/Developer.rst
index bb10fcffd7..dc3fac94ce 100644
--- a/doc/src/Developer.rst
+++ b/doc/src/Developer.rst
@@ -17,6 +17,7 @@ of time and requests from the LAMMPS user community.
    Developer_flow
    Developer_write
    Developer_notes
+   Developer_updating
    Developer_plugins
    Developer_unittest
    Classes
diff --git a/doc/src/Developer_code_design.rst b/doc/src/Developer_code_design.rst
index 820ad47fba..786bd51c26 100644
--- a/doc/src/Developer_code_design.rst
+++ b/doc/src/Developer_code_design.rst
@@ -50,7 +50,7 @@ parallel each MPI process creates such an instance.  This can be seen
 in the ``main.cpp`` file where the core steps of running a LAMMPS
 simulation are the following 3 lines of code:
 
-.. code-block:: C++
+.. code-block:: c++
 
     LAMMPS *lammps = new LAMMPS(argc, argv, lammps_comm);
     lammps->input->file();
@@ -78,7 +78,7 @@ LAMMPS makes extensive use of the object oriented programming (OOP)
 principles of *compositing* and *inheritance*. Classes like the
 ``LAMMPS`` class are a **composite** containing pointers to instances
 of other classes like ``Atom``, ``Comm``, ``Force``, ``Neighbor``,
-``Modify``, and so on.  Each of these classes implement certain
+``Modify``, and so on.  Each of these classes implements certain
 functionality by storing and manipulating data related to the
 simulation and providing member functions that trigger certain
 actions.  Some of those classes like ``Force`` are themselves
@@ -87,9 +87,9 @@ interactions.  Similarly the ``Modify`` class contains a list of
 ``Fix`` and ``Compute`` classes.  If the input commands that
 correspond to these classes include the word *style*, then LAMMPS
 stores only a single instance of that class.  E.g. *atom_style*,
-*comm_style*, *pair_style*, *bond_style*.  It the input command does
-not include the word *style*, there can be many instances of that
-class defined.  E.g. *region*, *fix*, *compute*, *dump*.
+*comm_style*, *pair_style*, *bond_style*.  If the input command does
+**not** include the word *style*, then there may be many instances of
+that class defined, for example *region*, *fix*, *compute*, *dump*.
 
 **Inheritance** enables creation of *derived* classes that can share
 common functionality in their base class while providing a consistent
@@ -232,7 +232,7 @@ macro ``PairStyle()`` will associate the style name "lj/cut"
 with a factory function creating an instance of the ``PairLJCut``
 class.
 
-.. code-block:: C++
+.. code-block:: c++
 
    // from force.h
    typedef Pair *(*PairCreator)(LAMMPS *);
@@ -360,7 +360,7 @@ characters; "{:<8}" would do this as left aligned, "{:^8}" as centered,
 argument type must be compatible or else the {fmt} formatting code will
 throw an exception. Some format string examples are given below:
 
-.. code-block:: C
+.. code-block:: c++
 
    auto mesg = fmt::format("  CPU time: {:4d}:{:02d}:{:02d}\n", cpuh, cpum, cpus);
    mesg = fmt::format("{:<8s}| {:<10.5g} | {:<10.5g} | {:<10.5g} |{:6.1f} |{:6.2f}\n",
diff --git a/doc/src/Developer_notes.rst b/doc/src/Developer_notes.rst
index 2b3375265f..a781737d6f 100644
--- a/doc/src/Developer_notes.rst
+++ b/doc/src/Developer_notes.rst
@@ -105,7 +105,7 @@ list, where each pair of atoms is listed only once (except when the
 pairs straddling sub-domains or periodic boundaries will be listed twice).
 Thus these are the default settings when a neighbor list request is created in:
 
-.. code-block:: C++
+.. code-block:: c++
 
    void Pair::init_style()
    {
@@ -129,7 +129,7 @@ neighbor list request to the specific needs of a style an additional
 request flag is needed.  The :doc:`tersoff <pair_tersoff>` pair style,
 for example, needs a "full" neighbor list:
 
-.. code-block:: C++
+.. code-block:: c++
 
    void PairTersoff::init_style()
    {
@@ -141,7 +141,7 @@ When a pair style supports r-RESPA time integration with different cutoff region
 the request flag may depend on the corresponding r-RESPA settings. Here an example
 from pair style lj/cut:
 
-.. code-block:: C++
+.. code-block:: c++
 
    void PairLJCut::init_style()
    {
@@ -160,7 +160,7 @@ Granular pair styles need neighbor lists based on particle sizes and not cutoff
 and also may require to have the list of previous neighbors available ("history").
 For example with:
 
-.. code-block:: C++
+.. code-block:: c++
 
    if (use_history) neighbor->add_request(this, NeighConst::REQ_SIZE | NeighConst::REQ_HISTORY);
    else neighbor->add_request(this, NeighConst::REQ_SIZE);
@@ -170,7 +170,7 @@ settings each request can set an id which is then used in the corresponding
 ``init_list()`` function to assign it to the suitable pointer variable. This is
 done for example by the :doc:`pair style meam <pair_meam>`:
 
-.. code-block:: C++
+.. code-block:: c++
 
    void PairMEAM::init_style()
    {
@@ -189,7 +189,7 @@ just once) and this can also be indicated by a flag.  As an example here
 is the request from the ``FixPeriNeigh`` class which is created
 internally by :doc:`Peridynamics pair styles <pair_peri>`:
 
-.. code-block:: C++
+.. code-block:: c++
 
    neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_OCCASIONAL);
 
@@ -198,7 +198,7 @@ than what is usually inferred from the pair style settings (largest cutoff of
 all pair styles plus neighbor list skin).  The following is used in the
 :doc:`compute rdf <compute_rdf>` command implementation:
 
-.. code-block:: C++
+.. code-block:: c++
 
   if (cutflag)
     neighbor->add_request(this, NeighConst::REQ_OCCASIONAL)->set_cutoff(mycutneigh);
@@ -212,7 +212,7 @@ for printing the neighbor list summary the name of the requesting command
 should be set.  Below is the request from the :doc:`delete atoms <delete_atoms>`
 command:
 
-.. code-block:: C++
+.. code-block:: c++
 
    neighbor->add_request(this, "delete_atoms", NeighConst::REQ_FULL);
 
diff --git a/doc/src/Developer_parallel.rst b/doc/src/Developer_parallel.rst
index c7bfcfca9e..f649920dc5 100644
--- a/doc/src/Developer_parallel.rst
+++ b/doc/src/Developer_parallel.rst
@@ -3,9 +3,9 @@ Parallel algorithms
 
 LAMMPS is designed to enable running simulations in parallel using the
 MPI parallel communication standard with distributed data via domain
-decomposition.  The parallelization aims to be efficient result in good
-strong scaling (= good speedup for the same system) and good weak
-scaling (= the computational cost of enlarging the system is
+decomposition.  The parallelization aims to be efficient, and resulting
+in good strong scaling (= good speedup for the same system) and good
+weak scaling (= the computational cost of enlarging the system is
 proportional to the system size).  Additional parallelization using GPUs
 or OpenMP can also be applied within the sub-domain assigned to an MPI
 process.  For clarity, most of the following illustrations show the 2d
diff --git a/doc/src/Developer_plugins.rst b/doc/src/Developer_plugins.rst
index 36fdd010b3..dd5431507e 100644
--- a/doc/src/Developer_plugins.rst
+++ b/doc/src/Developer_plugins.rst
@@ -95,7 +95,7 @@ a class ``PairMorse2`` in the files ``pair_morse2.h`` and
 ``pair_morse2.cpp`` with the factory function and initialization
 function would look like this:
 
-.. code-block:: C++
+.. code-block:: c++
 
   #include "lammpsplugin.h"
   #include "version.h"
@@ -141,7 +141,7 @@ list of argument strings), then the pointer type is ``lammpsplugin_factory2``
 and it must be assigned to the *creator.v2* member of the plugin struct.
 Below is an example for that:
 
-.. code-block:: C++
+.. code-block:: c++
 
   #include "lammpsplugin.h"
   #include "version.h"
@@ -176,7 +176,7 @@ demonstrated in the following example, which also shows that the
 implementation of the plugin class may be within the same source
 file as the plugin interface code:
 
-.. code-block:: C++
+.. code-block:: c++
 
    #include "lammpsplugin.h"
 
diff --git a/doc/src/Developer_unittest.rst b/doc/src/Developer_unittest.rst
index 820e911a8f..6bf0e1d7bf 100644
--- a/doc/src/Developer_unittest.rst
+++ b/doc/src/Developer_unittest.rst
@@ -194,7 +194,7 @@ macro. These tests operate by capturing the screen output when executing
 the failing command and then comparing that with a provided regular
 expression string pattern.  Example:
 
-.. code-block:: C++
+.. code-block:: c++
 
    TEST_F(SimpleCommandsTest, UnknownCommand)
    {
@@ -249,7 +249,7 @@ MPI support.  These include tests where LAMMPS is run in multi-partition
 mode or only on a subset of the MPI world communicator.  The CMake
 script code for adding this kind of test looks like this:
 
-.. code-block:: CMake
+.. code-block:: cmake
 
    if (BUILD_MPI)
      add_executable(test_library_mpi test_library_mpi.cpp)
@@ -489,7 +489,7 @@ to update the YAML files. Running a command like
 
 .. code-block:: bash
 
-   $ test_pair_style mol-pair-lennard_mdf.yaml -g new.yaml
+   test_pair_style mol-pair-lennard_mdf.yaml -g new.yaml
 
 will read the settings from the ``mol-pair-lennard_mdf.yaml`` file and then compute
 the reference data and write a new file with to ``new.yaml``.  If this step fails,
@@ -500,13 +500,13 @@ It is also possible to do an update in place with:
 
 .. code-block:: bash
 
-   $ test_pair_style mol-pair-lennard_mdf.yaml -u
+   test_pair_style mol-pair-lennard_mdf.yaml -u
 
 And one can finally run the full set of tests with:
 
 .. code-block:: bash
 
-   $ test_pair_style mol-pair-lennard_mdf.yaml
+   test_pair_style mol-pair-lennard_mdf.yaml
 
 This will just print a summary of the groups of tests.  When using the "-v" flag
 the test will also keep any LAMMPS output and when using the "-s" flag, there
diff --git a/doc/src/Developer_updating.rst b/doc/src/Developer_updating.rst
new file mode 100644
index 0000000000..c02d6763de
--- /dev/null
+++ b/doc/src/Developer_updating.rst
@@ -0,0 +1,425 @@
+Notes for updating code written for older LAMMPS versions
+---------------------------------------------------------
+
+This section documents how C++ source files that are available *outside
+of the LAMMPS source distribution* (e.g. in external USER packages or as
+source files provided as a supplement to a publication) that are written
+for an older version of LAMMPS and thus need to be updated to be
+compatible with the current version of LAMMPS.  Due to the active
+development of LAMMPS it is likely to always be incomplete.  Please
+contact developers@lammps.org in case you run across an issue that is not
+(yet) listed here.  Please also review the latest information about the
+LAMMPS :doc:`programming style conventions <Modify_style>`, especially
+if you are considering to submit the updated version for inclusion into
+the LAMMPS distribution.
+
+Available topics in mostly chronological order are:
+
+- `Setting flags in the constructor`_
+- `Rename of pack/unpack_comm() to pack/unpack_forward_comm()`_
+- `Use ev_init() to initialize variables derived from eflag and vflag`_
+- `Use utils::numeric() functions instead of force->numeric()`_
+- `Use utils::open_potential() function to open potential files`_
+- `Simplify customized error messages`_
+- `Use of "override" instead of "virtual"`_
+- `Simplified and more compact neighbor list requests`_
+- `Split of fix STORE into fix STORE/GLOBAL and fix STORE/PERATOM`_
+- `Use Output::get_dump_by_id() instead of Output::find_dump()`_
+
+----
+
+Setting flags in the constructor
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+As LAMMPS gains additional functionality, new flags may need to be set
+in the constructor or a class to signal compatibility with such features.
+Most of the time the defaults are chosen conservatively, but sometimes
+the conservative choice is the uncommon choice, and then those settings
+need to be made when updating code.
+
+Pair styles:
+
+  - ``manybody_flag``: set to 1 if your pair style is not pair-wise additive
+  - ``restartinfo``: set to 0 if your pair style does not store data in restart files
+
+
+Rename of pack/unpack_comm() to pack/unpack_forward_comm()
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+.. versionchanged:: 8Aug2014
+
+In this change set the functions to pack data into communication buffers
+and to unpack data from communication buffers for :doc:`forward
+communications <Developer_comm_ops>` were renamed from ``pack_comm()``
+and ``unpack_comm()`` to ``pack_forward_comm()`` and
+``unpack_forward_comm()``, respectively.  Also the meaning of the return
+value of these functions was changed: rather than returning the number
+of items per atom stored in the buffer, now the total number of items
+added (or unpacked) needs to be returned.  Here is an example from the
+`PairEAM` class.  Of course the member function declaration in corresponding
+header file needs to be updated accordingly.
+
+Old:
+
+.. code-block:: c++
+
+   int PairEAM::pack_comm(int n, int *list, double *buf, int pbc_flag, int *pbc)
+   {
+     int m = 0;
+     for (int i = 0; i < n; i++) {
+       int j = list[i];
+       buf[m++] = fp[j];
+     }
+     return 1;
+   }
+
+New:
+
+.. code-block:: c++
+
+   int PairEAM::pack_forward_comm(int n, int *list, double *buf, int pbc_flag, int *pbc)
+   {
+     int m = 0;
+     for (int i = 0; i < n; i++) {
+       int j = list[i];
+       buf[m++] = fp[j];
+     }
+     return m;
+   }
+
+.. note::
+
+   Because the various "pack" and "unpack" functions are defined in the
+   respective base classes as dummy functions doing nothing, and because
+   of the the name mismatch the custom versions in the derived class
+   will no longer be called, there will be no compilation error when
+   this change is not applied.  Only calculations will suddenly produce
+   incorrect results because the required forward communication calls
+   will cease to function correctly.
+
+Use ev_init() to initialize variables derived from eflag and vflag
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+.. versionchanged:: 29Mar2019
+
+There are several variables that need to be initialized based on
+the values of the "eflag" and "vflag" variables and since sometimes
+there are new bits added and new variables need to be set to 1 or 0.
+To make this consistent, across all styles, there is now an inline
+function ``ev_init(eflag, vflag)`` that makes those settings
+consistently and calls either ``ev_setup()`` or ``ev_unset()``.
+Example from a pair style:
+
+Old:
+
+.. code-block:: c++
+
+   if (eflag || vflag) ev_setup(eflag, vflag);
+   else evflag = vflag_fdotr = eflag_global = eflag_atom = 0;
+
+New:
+
+.. code-block:: c++
+
+   ev_init(eflag, vflag);
+
+Not applying this change will not cause a compilation error, but
+can lead to inconsistent behavior and incorrect tallying of
+energy or virial.
+
+Use utils::numeric() functions instead of force->numeric()
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+.. versionchanged:: 18Sep2020
+
+The "numeric()" conversion functions (including "inumeric()",
+"bnumeric()", and "tnumeric()") have been moved from the Force class to
+the utils namespace.  Also they take an additional argument that selects
+whether the ``Error::all()`` or ``Error::one()`` function should be
+called in case of an error.  The former should be used when *all* MPI
+processes call the conversion function and the latter *must* be used
+when they are called from only one or a subset of the MPI processes.
+
+Old:
+
+.. code-block:: c++
+
+    val = force->numeric(FLERR, arg[1]);
+    num = force->inumeric(FLERR, arg[2]);
+
+New:
+
+.. code-block:: c++
+
+    val = utils::numeric(FLERR, true, arg[1], lmp);
+    num = utils::inumeric(FLERR, false, arg[2], lmp);
+
+.. seealso::
+
+   :cpp:func:`utils::numeric() <LAMMPS_NS::utils::numeric>`,
+   :cpp:func:`utils::inumeric() <LAMMPS_NS::utils::inumeric>`,
+   :cpp:func:`utils::bnumeric() <LAMMPS_NS::utils::bnumeric>`,
+   :cpp:func:`utils::tnumeric() <LAMMPS_NS::utils::tnumeric>`
+
+Use utils::open_potential() function to open potential files
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+.. versionchanged:: 18Sep2020
+
+The :cpp:func:`utils::open_potential()
+<LAMMPS_NS::utils::open_potential>` function must be used to replace
+calls to ``force->open_potential()`` and should be used to replace
+``fopen()`` for opening potential files for reading.  The custom
+function does three additional steps compared to ``fopen()``: 1) it will
+try to parse the ``UNITS:`` and ``DATE:`` metadata will stop with an
+error on a units mismatch and will print the date info, if present, in
+the log file; 2) for pair styles that support it, it will set up
+possible automatic unit conversions based on the embedded unit
+information and LAMMPS' current units setting; 3) it will not only try
+to open a potential file at the given path, but will also search in the
+folders listed in the ``LAMMPS_POTENTIALS`` environment variable.  This
+allows to keep potential files in a common location instead of having to
+copy them around for simulations.
+
+Old:
+
+.. code-block:: c++
+
+   fp = force->open_potential(filename);
+   fp = fopen(filename, "r");
+
+New:
+
+.. code-block:: c++
+
+   fp = utils::open_potential(filename, lmp);
+
+Simplify customized error messages
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+.. versionchanged:: 14May2021
+
+Aided by features of the bundled {fmt} library, error messages now
+can have a variable number of arguments and the string will be interpreted
+as a {fmt} style format string so that custom error messages can be
+easily customized without having to use temporary buffers and ``sprintf()``.
+Example:
+
+Old:
+
+.. code-block:: c++
+
+   if (fptr == NULL) {
+     char str[128];
+     sprintf(str,"Cannot open AEAM potential file %s",filename);
+     error->one(FLERR,str);
+   }
+
+New:
+
+.. code-block:: c++
+
+   if (fptr == nullptr)
+     error->one(FLERR, "Cannot open AEAM potential file {}: {}", filename, utils::getsyserror());
+
+Use of "override" instead of "virtual"
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+.. versionchanged:: 17Feb2022
+
+Since LAMMPS requires C++11 we switched to use the "override" keyword
+instead of "virtual" to indicate polymorphism in derived classes.  This
+allows the C++ compiler to better detect inconsistencies when an
+override is intended or not.  Please note that "override" has to be
+added to **all** polymorph functions in derived classes and "virtual"
+*only* to the function in the base class (or the destructor).  Here is
+an example from the ``FixWallReflect`` class:
+
+Old:
+
+.. code-block:: c++
+
+   FixWallReflect(class LAMMPS *, int, char **);
+   virtual ~FixWallReflect();
+   int setmask();
+   void init();
+   void post_integrate();
+
+New:
+
+.. code-block:: c++
+
+   FixWallReflect(class LAMMPS *, int, char **);
+   ~FixWallReflect() override;
+   int setmask() override;
+   void init() override;
+   void post_integrate() override;
+
+This change set will neither cause a compilation failure, nor will it
+change functionality, but if you plan to submit the updated code for
+inclusion into the LAMMPS distribution, it will be requested for achieve
+a consistent :doc:`programming style <Modify_style>`.
+
+Simplified function names for forward and reverse communication
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+.. versionchanged:: 24Mar2022
+
+Rather then using the function name to distinguish between the different
+forward and reverse communication functions for styles, LAMMPS now uses
+the type of the "this" pointer argument.
+
+Old:
+
+.. code-block:: c++
+
+   comm->forward_comm_pair(this);
+   comm->forward_comm_fix(this);
+   comm->forward_comm_compute(this);
+   comm->forward_comm_dump(this);
+   comm->reverse_comm_pair(this);
+   comm->reverse_comm_fix(this);
+   comm->reverse_comm_compute(this);
+   comm->reverse_comm_dump(this);
+
+New:
+
+.. code-block:: c++
+
+   comm->forward_comm(this);
+   comm->reverse_comm(this);
+
+This change is **required** or else the code will not compile.
+
+Simplified and more compact neighbor list requests
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+.. versionchanged:: 24Mar2022
+
+This change set reduces the amount of code required to request a
+neighbor list.  It enforces consistency and no longer requires to change
+internal data of the request.  More information on neighbor list
+requests can be :doc:`found here <Developer_notes>`. Example from the
+``ComputeRDF`` class:
+
+Old:
+
+.. code-block:: c++
+
+   int irequest = neighbor->request(this,instance_me);
+   neighbor->requests[irequest]->pair = 0;
+   neighbor->requests[irequest]->compute = 1;
+   neighbor->requests[irequest]->occasional = 1;
+   if (cutflag) {
+     neighbor->requests[irequest]->cut = 1;
+     neighbor->requests[irequest]->cutoff = mycutneigh;
+   }
+
+New:
+
+.. code-block:: c++
+
+   auto req = neighbor->add_request(this, NeighConst::REQ_OCCASIONAL);
+   if (cutflag) req->set_cutoff(mycutneigh);
+
+Public access to the ``NeighRequest`` class data members has been
+removed so this update is **required** to avoid compilation failure.
+
+Split of fix STORE into fix STORE/GLOBAL and fix STORE/PERATOM
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+.. versionchanged:: 15Sep2022
+
+This change splits the GLOBAL and PERATOM modes of fix STORE into two
+separate fixes STORE/GLOBAL and STORE/PERATOM.  There was very little
+shared code between the two fix STORE modes and the two different code
+paths had to be prefixed with if statements.  Furthermore, some flags
+were used differently in the two modes leading to confusion.  Splitting
+the code into two fix styles, makes it more easily maintainable.  Since
+these are internal fixes, there is no user visible change.
+
+Old:
+
+.. code-block:: c++
+
+   #include "fix_store.h"
+
+   FixStore *fix = dynamic_cast<FixStore *>(
+      modify->add_fix(fmt::format("{} {} STORE peratom 1 13",id_pole,group->names[0]));
+
+   FixStore *fix = dynamic_cast<FixStore *>(modify->get_fix_by_id(id_pole));
+
+New:
+
+.. code-block:: c++
+
+   #include "fix_store_peratom.h"
+
+   FixStorePeratom *fix = dynamic_cast<FixStorePeratom *>(
+      modify->add_fix(fmt::format("{} {} STORE/PERATOM 1 13",id_pole,group->names[0]));
+
+   FixStorePeratom *fix = dynamic_cast<FixStorePeratom *>(modify->get_fix_by_id(id_pole));
+
+Old:
+
+.. code-block:: c++
+
+   #include "fix_store.h"
+
+   FixStore *fix = dynamic_cast<FixStore *>(
+      modify->add_fix(fmt::format("{} {} STORE global 1 1",id_fix,group->names[igroup]));
+
+   FixStore *fix = dynamic_cast<FixStore *>(modify->get_fix_by_id(id_fix));
+
+New:
+
+.. code-block:: c++
+
+   #include "fix_store_global.h"
+
+   FixStoreGlobal *fix = dynamic_cast<FixStoreGlobal *>(
+      modify->add_fix(fmt::format("{} {} STORE/GLOBAL 1 1",id_fix,group->names[igroup]));
+
+   FixStoreGlobal *fix = dynamic_cast<FixStoreGlobal *>(modify->get_fix_by_id(id_fix));
+
+This change is **required** or else the code will not compile.
+
+Use Output::get_dump_by_id() instead of Output::find_dump()
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+.. versionchanged:: 15Sep2022
+
+The accessor function to individual dump style instances has been changed
+from ``Output::find_dump()`` returning the index of the dump instance in
+the list of dumps to ``Output::get_dump_by_id()`` returning a pointer to
+the dump directly.  Example:
+
+Old:
+
+.. code-block:: c++
+
+   int idump = output->find_dump(arg[iarg+1]);
+   if (idump < 0)
+     error->all(FLERR,"Dump ID in hyper command does not exist");
+   memory->grow(dumplist,ndump+1,"hyper:dumplist");
+   dumplist[ndump++] = idump;
+
+   [...]
+
+   if (dumpflag)
+     for (int idump = 0; idump < ndump; idump++)
+       output->dump[dumplist[idump]]->write();
+
+New:
+
+.. code-block:: c++
+
+   auto idump = output->get_dump_by_id(arg[iarg+1]);
+   if (!idump) error->all(FLERR,"Dump ID {} in hyper command does not exist", arg[iarg+1]);
+   dumplist.emplace_back(idump);
+
+   [...]
+
+   if (dumpflag) for (auto idump : dumplist) idump->write();
+
+This change is **required** or else the code will not compile.
diff --git a/doc/src/Developer_utils.rst b/doc/src/Developer_utils.rst
index 0932276a58..212e58384c 100644
--- a/doc/src/Developer_utils.rst
+++ b/doc/src/Developer_utils.rst
@@ -205,7 +205,7 @@ Argument processing
 Convenience functions
 ^^^^^^^^^^^^^^^^^^^^^
 
-.. doxygenfunction:: logmesg(LAMMPS *lmp, const S &format, Args&&... args)
+.. doxygenfunction:: logmesg(LAMMPS *lmp, const std::string &format, Args&&... args)
    :project: progguide
 
 .. doxygenfunction:: logmesg(LAMMPS *lmp, const std::string &mesg)
@@ -305,7 +305,7 @@ are all "whitespace" characters, i.e. the space character, the tabulator
 character, the carriage return character, the linefeed character, and
 the form feed character.
 
-.. code-block:: C++
+.. code-block:: c++
    :caption: Tokenizer class example listing entries of the PATH environment variable
 
    #include "tokenizer.h"
@@ -337,7 +337,7 @@ tokenizer into a ``try`` / ``catch`` block to handle errors.  The
 when a (type of) number is requested as next token that is not
 compatible with the string representing the next word.
 
-.. code-block:: C++
+.. code-block:: c++
    :caption: ValueTokenizer class example with exception handling
 
    #include "tokenizer.h"
@@ -415,7 +415,7 @@ one or two array indices "[<number>]" with numbers > 0.
 
 A typical code segment would look like this:
 
-.. code-block:: C++
+.. code-block:: c++
    :caption: Usage example for ArgInfo class
 
    int nvalues = 0;
@@ -464,7 +464,7 @@ open the file, and will call the :cpp:class:`LAMMPS_NS::Error` class in
 case of failures to read or to convert numbers, so that LAMMPS will be
 aborted.
 
-.. code-block:: C++
+.. code-block:: c++
    :caption: Use of PotentialFileReader class in pair style coul/streitz
 
     PotentialFileReader reader(lmp, file, "coul/streitz");
@@ -543,7 +543,7 @@ chunk size needs to be known in advance, 2) with :cpp:func:`MyPage::vget()
 its size is registered later with :cpp:func:`MyPage::vgot()
 <LAMMPS_NS::MyPage::vgot>`.
 
-.. code-block:: C++
+.. code-block:: c++
    :caption: Example of using :cpp:class:`MyPage <LAMMPS_NS::MyPage>`
 
       #include "my_page.h"
diff --git a/doc/src/Developer_write.rst b/doc/src/Developer_write.rst
index bdc6559060..c374ec2e77 100644
--- a/doc/src/Developer_write.rst
+++ b/doc/src/Developer_write.rst
@@ -26,7 +26,7 @@ constructor with the signature: ``FixPrintVel(class LAMMPS *, int, char **)``.
 Every fix must be registered in LAMMPS by writing the following lines
 of code in the header before include guards:
 
-.. code-block:: c
+.. code-block:: c++
 
    #ifdef FIX_CLASS
    // clang-format off
@@ -47,7 +47,7 @@ keyword when it parses the input script.
 Let's write a simple fix which will print the average velocity at the end
 of each timestep. First of all, implement a constructor:
 
-.. code-block:: C++
+.. code-block:: c++
 
    FixPrintVel::FixPrintVel(LAMMPS *lmp, int narg, char **arg)
    : Fix(lmp, narg, arg)
@@ -72,7 +72,7 @@ in the Fix class called ``nevery`` which specifies how often the method
 
 The next method we need to implement is ``setmask()``:
 
-.. code-block:: C++
+.. code-block:: c++
 
    int FixPrintVel::setmask()
    {
@@ -87,7 +87,7 @@ during execution. The constant ``END_OF_STEP`` corresponds to the
 are called during a timestep and the order in which they are called
 are shown in the previous section.
 
-.. code-block:: C++
+.. code-block:: c++
 
    void FixPrintVel::end_of_step()
    {
@@ -143,7 +143,7 @@ The group membership information of an atom is contained in the *mask*
 property of and atom and the bit corresponding to a given group is
 stored in the groupbit variable which is defined in Fix base class:
 
-.. code-block:: C++
+.. code-block:: c++
 
    for (int i = 0; i < nlocal; ++i) {
      if (atom->mask[i] & groupbit) {
@@ -174,7 +174,7 @@ to store positions of atoms from previous timestep, we need to add
 ``double** xold`` to the header file. Than add allocation code
 to the constructor:
 
-.. code-block:: C++
+.. code-block:: c++
 
    FixSavePos::FixSavePos(LAMMPS *lmp, int narg, char **arg), xold(nullptr)
    {
@@ -190,7 +190,7 @@ to the constructor:
 
 Implement the aforementioned methods:
 
-.. code-block:: C++
+.. code-block:: c++
 
    double FixSavePos::memory_usage()
    {
diff --git a/doc/src/Errors_debug.rst b/doc/src/Errors_debug.rst
index 786a21ecae..ad0e5404e5 100644
--- a/doc/src/Errors_debug.rst
+++ b/doc/src/Errors_debug.rst
@@ -40,7 +40,7 @@ We use it to show how to identify the origin of a segmentation fault.
 
 After recompiling LAMMPS and running the input you should get something like this:
 
-.. code-block::
+.. code-block:: console
 
    $ ./lmp -in in.melt
    LAMMPS (19 Mar 2020)
@@ -75,7 +75,7 @@ Using the GDB debugger to get a stack trace
 There are two options to use the GDB debugger for identifying the origin
 of the segmentation fault or similar crash. The GDB debugger has many
 more features and options, as can be seen for example its `online
-documentation <http://sourceware.org/gdb/current/onlinedocs/gdb/>`_.
+documentation <https://sourceware.org/gdb/current/onlinedocs/gdb/>`_.
 
 Run LAMMPS from within the debugger
 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
@@ -90,8 +90,9 @@ it.  When it reaches the code causing the segmentation fault, it will
 stop with a message why it stopped, print the current line of code, and
 drop back to the GDB prompt.
 
-.. code-block::
+.. code-block:: console
 
+   (gdb) run
    [...]
    Setting up Verlet run ...
      Unit style    : lj
@@ -106,7 +107,7 @@ drop back to the GDB prompt.
 Now typing the command "where" will show the stack of functions starting from
 the current function back to "main()".
 
-.. code-block::
+.. code-block:: console
 
    (gdb) where
    #0  0x00000000006653ab in LAMMPS_NS::PairLJCut::compute (this=0x829740, eflag=1, vflag=<optimized out>) at /home/akohlmey/compile/lammps/src/pair_lj_cut.cpp:139
@@ -124,7 +125,7 @@ You can also print the value of variables and see if there is anything
 unexpected.  Segmentation faults, for example, commonly happen when a
 pointer variable is not assigned and still initialized to NULL.
 
-.. code-block::
+.. code-block:: console
 
    (gdb) print x
    $1 = (double **) 0x7ffff7ca1010
@@ -153,7 +154,7 @@ utility to the current folder. Example: ``coredumpctl -o core dump lmp``.
 Now you can launch the debugger to load the executable, its debug info
 and the core dump and drop you to a prompt like before.
 
-.. code-block::
+.. code-block:: console
 
    $ gdb lmp core
    Reading symbols from lmp...
@@ -186,7 +187,7 @@ recommended to redirect the valgrind output to a file (e.g. with
 process ID) so that the messages of the multiple valgrind instances to
 the console are not mixed.
 
-.. code-block::
+.. code-block:: console
 
    $ valgrind ./lmp -in in.melt
    ==1933642== Memcheck, a memory error detector
diff --git a/doc/src/Fortran.rst b/doc/src/Fortran.rst
index fef2ec8def..8b80052366 100644
--- a/doc/src/Fortran.rst
+++ b/doc/src/Fortran.rst
@@ -1,32 +1,51 @@
-The ``LIBLAMMPS`` Fortran Module
-********************************
+The :f:mod:`LIBLAMMPS` Fortran Module
+*************************************
 
-The ``LIBLAMMPS`` module provides an interface to call LAMMPS from a
-Fortran code.  It is based on the LAMMPS C-library interface and
-requires a Fortran 2003 compatible compiler to be compiled.
+The :f:mod:`LIBLAMMPS` module provides an interface to call LAMMPS from
+Fortran.  It is based on the LAMMPS C library interface and requires a
+fully Fortran 2003-compatible compiler to be compiled.  It is designed
+to be self-contained and not require any support functions written in C,
+C++, or Fortran other than those in the C library interface and the
+LAMMPS Fortran module itself.
 
 While C libraries have a defined binary interface (ABI) and can thus be
-used from multiple compiler versions from different vendors for as long
-as they are compatible with the hosting operating system, the same is
-not true for Fortran codes.  Thus the LAMMPS Fortran module needs to be
+used from multiple compiler versions from different vendors as long as
+they are compatible with the hosting operating system, the same is not
+true for Fortran programs.  Thus, the LAMMPS Fortran module needs to be
 compiled alongside the code using it from the source code in
-``fortran/lammps.f90``.  When linking, you also need to
-:doc:`link to the LAMMPS library <Build_link>`.  A typical command line
-for a simple program using the Fortran interface would be:
+``fortran/lammps.f90`` *and* with the same compiler used to build the
+rest of the Fortran code that interfaces to LAMMPS.  When linking, you
+also need to :doc:`link to the LAMMPS library <Build_link>`.  A typical
+command line for a simple program using the Fortran interface would be:
 
 .. code-block:: bash
 
-   mpifort -o testlib.x  lammps.f90 testlib.f90 -L. -llammps
+   mpifort -o testlib.x lammps.f90 testlib.f90 -L. -llammps
 
-Please note, that the MPI compiler wrapper is only required when the
-calling the library from an MPI parallel code.  Please also note the
-order of the source files: the ``lammps.f90`` file needs to be compiled
-first, since it provides the ``LIBLAMMPS`` module that is imported by
-the Fortran code using the interface.  A working example code can be
-found together with equivalent examples in C and C++ in the
-``examples/COUPLE/simple`` folder of the LAMMPS distribution.
+Please note that the MPI compiler wrapper is only required when the
+calling the library *from* an MPI-parallelized program.  Otherwise,
+using the plain Fortran compiler (gfortran, ifort, flang, etc.) will
+suffice, since there are no direct references to MPI library features,
+definitions and subroutine calls; MPI communicators are referred to by
+their integer index representation as required by the Fortran MPI
+interface.  It may be necessary to link to additional libraries,
+depending on how LAMMPS was configured and whether the LAMMPS library
+:doc:`was compiled as a static or dynamic library <Build_link>`.
 
-.. versionadded:: 9Oct2020
+If the LAMMPS library itself has been compiled with MPI support, the
+resulting executable will be able to run LAMMPS in parallel with
+``mpirun``, ``mpiexec``, or equivalent.  This may be either on the
+"world" communicator or a sub-communicator created by the calling
+Fortran code.  If, on the other hand, the LAMMPS library has been
+compiled **without** MPI support, each LAMMPS instance will run
+independently using just one processor.
+
+Please also note that the order of the source files matters: the
+``lammps.f90`` file needs to be compiled first, since it provides the
+:f:mod:`LIBLAMMPS` module that would need to be imported by the calling
+Fortran code in order to uses the Fortran interface.
+A working example can be found together with equivalent examples in C and
+C++ in the ``examples/COUPLE/simple`` folder of the LAMMPS distribution.
 
 .. admonition:: Work in Progress
    :class: note
@@ -49,61 +68,96 @@ found together with equivalent examples in C and C++ in the
 Creating or deleting a LAMMPS object
 ************************************
 
-With the Fortran interface the creation of a :cpp:class:`LAMMPS
+With the Fortran interface, the creation of a :cpp:class:`LAMMPS
 <LAMMPS_NS::LAMMPS>` instance is included in the constructor for
 creating the :f:func:`lammps` derived type.  To import the definition of
-that type and its type bound procedures you need to add a ``USE
-LIBLAMMPS`` statement.  Internally it will call either
+that type and its type-bound procedures, you need to add a ``USE LIBLAMMPS``
+statement.  Internally, it will call either
 :cpp:func:`lammps_open_fortran` or :cpp:func:`lammps_open_no_mpi` from
 the C library API to create the class instance.  All arguments are
-optional and :cpp:func:`lammps_mpi_init` will be called automatically,
-if it is needed.  Similarly, a possible call to :cpp:func:`lammps_finalize`
-is integrated into the :f:func:`close` function and triggered with
-the optional logical argument set to ``.true.``. Here is a simple example:
+optional and :cpp:func:`lammps_mpi_init` will be called automatically
+if it is needed.  Similarly, a possible call to
+:cpp:func:`lammps_mpi_finalize` is integrated into the :f:func:`close`
+function and triggered with the optional logical argument set to
+``.TRUE.``. Here is a simple example:
 
 .. code-block:: fortran
 
    PROGRAM testlib
      USE LIBLAMMPS                 ! include the LAMMPS library interface
-     TYPE(lammps)     :: lmp       ! derived type to hold LAMMPS instance
-     CHARACTER(len=*), DIMENSION(*), PARAMETER :: args = &
-         [ CHARACTER(len=12) :: 'liblammps', '-log', 'none' ]
+     IMPLICIT NONE
+     TYPE(lammps) :: lmp           ! derived type to hold LAMMPS instance
+     CHARACTER(LEN=12), PARAMETER :: args(3) = &
+         [ CHARACTER(LEN=12) :: 'liblammps', '-log', 'none' ]
 
      ! create a LAMMPS instance (and initialize MPI)
      lmp = lammps(args)
      ! get and print numerical version code
      PRINT*, 'LAMMPS Version: ', lmp%version()
-     ! delete LAMMPS instance (and shuts down MPI)
-     CALL lmp%close(.true.)
-
+     ! delete LAMMPS instance (and shutdown MPI)
+     CALL lmp%close(.TRUE.)
    END PROGRAM testlib
 
+It is also possible to pass command line flags from Fortran to C/C++ and
+thus make the resulting executable behave similarly to the standalone
+executable (it will ignore the `-in/-i` flag, though).  This allows
+using the command line to configure accelerator and suffix settings,
+configure screen and logfile output, or to set index style variables
+from the command line and more.  Here is a correspondingly adapted
+version of the previous example:
+
+.. code-block:: fortran
+
+   PROGRAM testlib2
+     USE LIBLAMMPS                 ! include the LAMMPS library interface
+     IMPLICIT NONE
+     TYPE(lammps) :: lmp           ! derived type to hold LAMMPS instance
+     CHARACTER(LEN=128), ALLOCATABLE :: command_args(:)
+     INTEGER :: i, argc
+
+     ! copy command line flags to `command_args()`
+     argc = COMMAND_ARGUMENT_COUNT()
+     ALLOCATE(command_args(0:argc))
+     DO i=0, argc
+       CALL GET_COMMAND_ARGUMENT(i, command_args(i))
+     END DO
+
+     ! create a LAMMPS instance (and initialize MPI)
+     lmp = lammps(command_args)
+     ! get and print numerical version code
+     PRINT*, 'Program name:   ', command_args(0)
+     PRINT*, 'LAMMPS Version: ', lmp%version()
+     ! delete LAMMPS instance (and shuts down MPI)
+     CALL lmp%close(.TRUE.)
+     DEALLOCATE(command_args)
+   END PROGRAM testlib2
+
 --------------------
 
 Executing LAMMPS commands
-=========================
+*************************
 
 Once a LAMMPS instance is created, it is possible to "drive" the LAMMPS
-simulation by telling LAMMPS to read commands from a file, or pass
+simulation by telling LAMMPS to read commands from a file or to pass
 individual or multiple commands from strings or lists of strings.  This
-is done similar to how it is implemented in the `C-library
-<pg_lib_execute>` interface. Before handing off the calls to the
-C-library interface, the corresponding Fortran versions of the calls
+is done similarly to how it is implemented in the :doc:`C library
+interface <Library_execute>`. Before handing off the calls to the
+C library interface, the corresponding Fortran versions of the calls
 (:f:func:`file`, :f:func:`command`, :f:func:`commands_list`, and
-:f:func:`commands_string`) have to make a copy of the strings passed as
+:f:func:`commands_string`) have to make copies of the strings passed as
 arguments so that they can be modified to be compatible with the
 requirements of strings in C without affecting the original strings.
 Those copies are automatically deleted after the functions return.
-Below is a small demonstration of the uses of the different functions:
+Below is a small demonstration of the uses of the different functions.
 
 .. code-block:: fortran
 
    PROGRAM testcmd
      USE LIBLAMMPS
-     TYPE(lammps)     :: lmp
-     CHARACTER(len=512) :: cmds
-     CHARACTER(len=40),ALLOCATABLE :: cmdlist(:)
-     CHARACTER(len=10) :: trimmed
+     TYPE(lammps) :: lmp
+     CHARACTER(LEN=512) :: cmds
+     CHARACTER(LEN=40), ALLOCATABLE :: cmdlist(:)
+     CHARACTER(LEN=10) :: trimmed
      INTEGER :: i
 
      lmp = lammps()
@@ -111,10 +165,10 @@ Below is a small demonstration of the uses of the different functions:
      CALL lmp%command('variable zpos index 1.0')
      ! define 10 groups of 10 atoms each
      ALLOCATE(cmdlist(10))
-     DO i=1,10
-         WRITE(trimmed,'(I10)') 10*i
-         WRITE(cmdlist(i),'(A,I1,A,I10,A,A)')       &
-             'group g',i-1,' id ',10*(i-1)+1,':',ADJUSTL(trimmed)
+     DO i=1, 10
+       WRITE(trimmed,'(I10)') 10*i
+       WRITE(cmdlist(i),'(A,I1,A,I10,A,A)')       &
+           'group g', i-1, ' id ', 10*(i-1)+1, ':', ADJUSTL(trimmed)
      END DO
      CALL lmp%commands_list(cmdlist)
      ! run multiple commands from multi-line string
@@ -123,8 +177,7 @@ Below is a small demonstration of the uses of the different functions:
          'create_box 1 box' // NEW_LINE('A') //               &
          'create_atoms 1 single 1.0 1.0 ${zpos}'
      CALL lmp%commands_string(cmds)
-     CALL lmp%close()
-
+     CALL lmp%close(.TRUE.)
    END PROGRAM testcmd
 
 ---------------
diff --git a/doc/src/Howto.rst b/doc/src/Howto.rst
index 0f1abcd7d7..3afbd93b4f 100644
--- a/doc/src/Howto.rst
+++ b/doc/src/Howto.rst
@@ -83,6 +83,7 @@ Packages howto
    Howto_coreshell
    Howto_drude
    Howto_drude2
+   Howto_peri
    Howto_manifold
    Howto_spins
 
diff --git a/doc/src/Howto_bioFF.rst b/doc/src/Howto_bioFF.rst
index 172ba3da3a..8899f7520c 100644
--- a/doc/src/Howto_bioFF.rst
+++ b/doc/src/Howto_bioFF.rst
@@ -3,24 +3,20 @@ CHARMM, AMBER, COMPASS, and DREIDING force fields
 
 A force field has 2 parts: the formulas that define it and the
 coefficients used for a particular system.  Here we only discuss
-formulas implemented in LAMMPS that correspond to formulas commonly
-used in the CHARMM, AMBER, COMPASS, and DREIDING force fields.  Setting
+formulas implemented in LAMMPS that correspond to formulas commonly used
+in the CHARMM, AMBER, COMPASS, and DREIDING force fields.  Setting
 coefficients is done either from special sections in an input data file
 via the :doc:`read_data <read_data>` command or in the input script with
-commands like :doc:`pair_coeff <pair_coeff>` or
-:doc:`bond_coeff <bond_coeff>` and so on.  See the :doc:`Tools <Tools>` doc
-page for additional tools that can use CHARMM, AMBER, or Materials
-Studio generated files to assign force field coefficients and convert
-their output into LAMMPS input.
+commands like :doc:`pair_coeff <pair_coeff>` or :doc:`bond_coeff
+<bond_coeff>` and so on.  See the :doc:`Tools <Tools>` doc page for
+additional tools that can use CHARMM, AMBER, or Materials Studio
+generated files to assign force field coefficients and convert their
+output into LAMMPS input.
 
-See :ref:`(MacKerell) <howto-MacKerell>` for a description of the CHARMM force
-field.  See :ref:`(Cornell) <howto-Cornell>` for a description of the AMBER
-force field.  See :ref:`(Sun) <howto-Sun>` for a description of the COMPASS
-force field.
-
-.. _charmm: http://www.scripps.edu/brooks
-
-.. _amber: http://amber.scripps.edu
+See :ref:`(MacKerell) <howto-MacKerell>` for a description of the CHARMM
+force field.  See :ref:`(Cornell) <howto-Cornell>` for a description of
+the AMBER force field.  See :ref:`(Sun) <howto-Sun>` for a description
+of the COMPASS force field.
 
 The interaction styles listed below compute force field formulas that
 are consistent with common options in CHARMM or AMBER.  See each
@@ -41,9 +37,10 @@ command's documentation for the formula it computes.
 
 .. note::
 
-   For CHARMM, newer *charmmfsw* or *charmmfsh* styles were released
-   in March 2017.  We recommend they be used instead of the older *charmm*
-   styles.  See discussion of the differences on the :doc:`pair charmm <pair_charmm>` and :doc:`dihedral charmm <dihedral_charmm>` doc
+   For CHARMM, newer *charmmfsw* or *charmmfsh* styles were released in
+   March 2017.  We recommend they be used instead of the older *charmm*
+   styles.  See discussion of the differences on the :doc:`pair charmm
+   <pair_charmm>` and :doc:`dihedral charmm <dihedral_charmm>` doc
    pages.
 
 COMPASS is a general force field for atomistic simulation of common
diff --git a/doc/src/Howto_cmake.rst b/doc/src/Howto_cmake.rst
index 832a8b8770..8ac957f554 100644
--- a/doc/src/Howto_cmake.rst
+++ b/doc/src/Howto_cmake.rst
@@ -46,7 +46,7 @@ This tutorial assumes that you are operating in a command-line environment
 using a shell like Bash.
 
 - Linux: any Terminal window will work
-- MacOS X: launch the Terminal application.
+- macOS: launch the Terminal application.
 - Windows 10: install and run the :doc:`Windows Subsystem for Linux <Howto_wsl>`
 
 We also assume that you have downloaded and unpacked a recent LAMMPS source code package
@@ -56,7 +56,7 @@ You should change into the top level directory of the LAMMPS source tree all
 paths mentioned in the tutorial are relative to that.  Immediately after downloading
 it should look like this:
 
-.. code-block:: bash
+.. code-block:: console
 
     $ ls
     bench  doc       lib      potentials  README  tools
@@ -104,7 +104,7 @@ the progress of the configuration printed to the screen followed by a
 summary of the enabled features, options and compiler settings. A typical
 summary screen will look like this:
 
-.. code-block::
+.. code-block:: console
 
    $ cmake ../cmake/
    -- The CXX compiler identification is GNU 8.2.0
diff --git a/doc/src/Howto_github.rst b/doc/src/Howto_github.rst
index 315bacac69..ab7723e8fb 100644
--- a/doc/src/Howto_github.rst
+++ b/doc/src/Howto_github.rst
@@ -10,7 +10,7 @@ changes or additions you have made to LAMMPS into the official LAMMPS
 distribution.  It uses the process of updating this very tutorial as an
 example to describe the individual steps and options.  You need to be
 familiar with git and you may want to have a look at the `git book
-<http://git-scm.com/book/>`_ to familiarize yourself with some of the
+<https://git-scm.com/book/>`_ to familiarize yourself with some of the
 more advanced git features used below.
 
 As of fall 2016, submitting contributions to LAMMPS via pull requests
@@ -78,13 +78,13 @@ machine via HTTPS:
 
 .. code-block:: bash
 
-     $ git clone https://github.com/<your user name>/lammps.git <some name>
+     git clone https://github.com/<your user name>/lammps.git <some name>
 
 or, if you have set up your GitHub account for using SSH keys, via SSH:
 
 .. code-block:: bash
 
-     $ git clone git@github.com:<your user name>/lammps.git
+     git clone git@github.com:<your user name>/lammps.git
 
 You can find the proper URL by clicking the "Clone or download"-button:
 
@@ -103,21 +103,21 @@ and use git pull:
 
 .. code-block:: bash
 
-     $ cd mylammps
-     $ git checkout develop
-     $ git pull https://github.com/lammps/lammps develop
+     cd mylammps
+     git checkout develop
+     git pull https://github.com/lammps/lammps develop
 
 You can also add this URL as a remote:
 
 .. code-block:: bash
 
-     $ git remote add upstream https://www.github.com/lammps/lammps
+     git remote add upstream https://www.github.com/lammps/lammps
 
 From then on you can update your upstream branches with:
 
 .. code-block:: bash
 
-     $ git fetch upstream
+     git fetch upstream
 
 and then refer to the upstream repository branches with
 `upstream/develop` or `upstream/release` and so on.
@@ -129,8 +129,8 @@ workflow that updated this tutorial, and hence we will call the branch
 
 .. code-block:: bash
 
-    $ git fetch upstream
-    $ git checkout -b github-tutorial-update upstream/develop
+    git fetch upstream
+    git checkout -b github-tutorial-update upstream/develop
 
 Now that we have changed branches, we can make our changes to our local
 repository. Just remember that if you want to start working on another,
@@ -150,8 +150,8 @@ After everything is done, add the files to the branch and commit them:
 
 .. code-block:: bash
 
-    $ git add doc/src/Howto_github.txt
-    $ git add doc/src/JPG/tutorial*.png
+    git add doc/src/Howto_github.txt
+    git add doc/src/JPG/tutorial*.png
 
 .. warning::
 
@@ -174,13 +174,13 @@ useful message that explains the change.
 
 .. code-block:: bash
 
-     $ git commit -m 'Finally updated the GitHub tutorial'
+   git commit -m 'Finally updated the GitHub tutorial'
 
 After the commit, the changes can be pushed to the same branch on GitHub:
 
 .. code-block:: bash
 
-   $ git push
+   git push
 
 Git will ask you for your user name and password on GitHub if you have
 not configured anything. If your local branch is not present on GitHub yet,
@@ -188,7 +188,7 @@ it will ask you to add it by running
 
 .. code-block:: bash
 
-     $ git push --set-upstream origin github-tutorial-update
+   git push --set-upstream origin github-tutorial-update
 
 If you correctly type your user name and
 password, the feature branch should be added to your fork on GitHub.
@@ -198,13 +198,13 @@ If you want to make really sure you push to the right repository
 
 .. code-block:: bash
 
-   $ git push origin
+   git push origin
 
 or using an explicit URL:
 
 .. code-block:: bash
 
-   $ git push git@github.com:Pakketeretet2/lammps.git
+   git push git@github.com:Pakketeretet2/lammps.git
 
 ----------
 
@@ -412,10 +412,10 @@ we need to pull Axel's change back into our branch, and merge them:
 
 .. code-block:: bash
 
-    $ git add Howto_github.txt
-    $ git add JPG/tutorial_reverse_pull_request*.png
-    $ git commit -m "Updated text and images on reverse pull requests"
-    $ git pull
+    git add Howto_github.txt
+    git add JPG/tutorial_reverse_pull_request*.png
+    git commit -m "Updated text and images on reverse pull requests"
+    git pull
 
 In this case, the merge was painless because git could auto-merge:
 
@@ -428,10 +428,10 @@ commit and push again:
 
 .. code-block:: bash
 
-    $ git add Howto_github.txt
-    $ git add JPG/tutorial_reverse_pull_request6.png
-    $ git commit -m "Merged Axel's suggestions and updated text"
-    $ git push git@github.com:Pakketeretet2/lammps
+    git add Howto_github.txt
+    git add JPG/tutorial_reverse_pull_request6.png
+    git commit -m "Merged Axel's suggestions and updated text"
+    git push git@github.com:Pakketeretet2/lammps
 
 This merge also shows up on the lammps GitHub page:
 
@@ -456,9 +456,9 @@ branch!
 
 .. code-block:: bash
 
-   $ git checkout develop
-   $ git pull https://github.com/lammps/lammps develop
-   $ git branch -d github-tutorial-update
+   git checkout develop
+   git pull https://github.com/lammps/lammps develop
+   git branch -d github-tutorial-update
 
 If you do not pull first, it is not really a problem but git will warn
 you at the next statement that you are deleting a local branch that
@@ -472,7 +472,7 @@ to your remote(s) as well:
 
 .. code-block:: bash
 
-   $ git push origin :github-tutorial-update
+   git push origin :github-tutorial-update
 
 **Recent changes in the workflow**
 
@@ -486,5 +486,6 @@ simplify comparisons between releases.  Finally, all patches and
 submissions are subject to automatic testing and code checks to make
 sure they at the very least compile.
 
-A discussion of the LAMMPS developer GitHub workflow can be found in the file
-`doc/github-development-workflow.md <https://github.com/lammps/lammps/blob/develop/doc/github-development-workflow.md>`_
+A discussion of the LAMMPS developer GitHub workflow can be found in the
+file `doc/github-development-workflow.md
+<https://github.com/lammps/lammps/blob/develop/doc/github-development-workflow.md>`_
diff --git a/doc/src/Howto_manifold.rst b/doc/src/Howto_manifold.rst
index 8c2cbadc42..67c9d70ea6 100644
--- a/doc/src/Howto_manifold.rst
+++ b/doc/src/Howto_manifold.rst
@@ -47,4 +47,4 @@ to the relevant fixes.
 .. _Paquay1:
 
 **(Paquay)** Paquay and Kusters, Biophys. J., 110, 6, (2016).
-preprint available at `arXiv:1411.3019 <http://arxiv.org/abs/1411.3019/>`_.
+preprint available at `arXiv:1411.3019 <https://arxiv.org/abs/1411.3019/>`_.
diff --git a/doc/src/Howto_peri.rst b/doc/src/Howto_peri.rst
new file mode 100644
index 0000000000..4c78d04833
--- /dev/null
+++ b/doc/src/Howto_peri.rst
@@ -0,0 +1,1078 @@
+Peridynamics with LAMMPS
+========================
+
+This Howto is based on the Sandia report 2010-5549 by Michael L. Parks,
+Pablo Seleson, Steven J. Plimpton, Richard B. Lehoucq, and
+Stewart A. Silling.
+
+Overview
+""""""""
+
+Peridynamics is a nonlocal extension of classical continuum mechanics.
+The discrete peridynamic model has the same computational structure as a
+molecular dynamics model.  This Howto provides a brief overview of the
+peridynamic model of a continuum, then discusses how the peridynamic
+model is discretized within LAMMPS as described in the original article
+:ref:`(Parks) <Parks2>`.  An example problem with comments is also
+included.
+
+Quick Start
+"""""""""""
+
+The peridynamics styles are included in the optional :ref:`PERI package
+<PKG-PERI>`.  If your LAMMPS executable does not already include the
+PERI package, you can see the :doc:`build instructions for packages
+<Build_package>` for how to enable the package when compiling a custom
+version of LAMMPS from source.
+
+Here is a minimal example for setting up a peridynamics simulation.
+
+.. code-block:: LAMMPS
+
+   units         si
+   boundary      s s s
+   lattice       sc 0.0005
+   atom_style    peri
+   atom_modify   map array
+   neighbor      0.0010 bin
+   region        target cylinder y 0.0 0.0 0.0050 -0.0050 0.0 units box
+   create_box    1 target
+   create_atoms  1 region target
+
+   pair_style    peri/pmb
+   pair_coeff    * * 1.6863e22 0.0015001 0.0005 0.25
+   set           group all density 2200
+   set           group all volume 1.25e-10
+   velocity      all set 0.0 0.0 0.0 sum no units box
+   fix           1 all nve
+   compute       1 all damage/atom
+   timestep      1.0e-7
+
+Some notes on this input example:
+
+- peridynamics simulations typically use SI :doc:`units <units>`
+- particles must be created on a :doc:`simple cubic lattice <lattice>`
+- using the :doc:`atom style peri <atom_style>` is required
+- an :doc:`atom map <atom_modify>` is required for indexing particles
+- The :doc:`skin distance <neighbor>` used when computing neighbor lists
+  should be defined appropriately for your choice of simulation
+  parameters. The *skin* should be set to a value such that the
+  peridynamic horizon plus the skin distance is larger than the maximum
+  possible distance between two bonded particles (before their bond
+  breaks). Here it is set to 0.001 meters.
+- a :doc:`peridynamics pair style <pair_peri>` is required.  Available
+  choices are currently: *peri/eps*, *peri/lps*, *peri/pmb*, and
+  *peri/ves*.  The model parameters are set with a :doc:`pair_coeff
+  <pair_coeff>` command.
+- the mass density and volume fraction for each particle must be
+  defined.  This is done with the two :doc:`set <set>` commands for
+  *density* and *volume*.  For a simple cubic lattice, the volume of a
+  particle should be equal to the cube of the lattice constant, here
+  :math:`V_i = \Delta x ^3`.
+- with the :doc:`velocity <velocity>` command all particles are initially at rest
+- a plain :doc:`velocity-Verlet time integrator <fix_nve>` is used,
+  which is algebraically equivalent to a centered difference in time,
+  but numerically more stable
+- you can compute the damage at the location of each particle with
+  :doc:`compute damage/atom <compute_damage_atom>`
+- finally, the timestep is set to 0.1 microseconds with the
+  :doc:`timestep <timestep>` command.
+
+
+Peridynamic Model of a Continuum
+""""""""""""""""""""""""""""""""
+
+The following is not a complete overview of peridynamics, but a
+discussion of only those details specific to the model we have
+implemented within LAMMPS. For more on the peridynamic theory, the
+reader is referred to :ref:`(Silling 2007) <Silling2007_2>`. To begin,
+we define the notation we will use.
+
+Basic Notation
+^^^^^^^^^^^^^^
+
+Within the peridynamic literature, the following notational conventions
+are generally used. The position of a given point in the reference
+configuration is :math:`\textbf{x}`. Let
+:math:`\mathbf{u}(\mathbf{x},t)` and :math:`\mathbf{y}(\mathbf{x},t)`
+denote the displacement and position, respectively, of the point
+:math:`\mathbf{x}` at time :math:`t`. Define the relative position and
+displacement vectors of two bonded points :math:`\textbf{x}` and
+:math:`\textbf{x}^\prime` as :math:`\mathbf{\xi} = \textbf{x}^\prime -
+\textbf{x}` and :math:`\mathbf{\eta} = \textbf{u}(\textbf{x}^\prime,t) -
+\textbf{u}(\textbf{x},t)`, respectively. We note here that
+:math:`\mathbf{\eta}` is time-dependent, and that :math:`\mathbf{\xi}`
+is not. It follows that the relative position of the two bonded points
+in the current configuration can be written as :math:`\boldsymbol{\xi} +
+\boldsymbol{\eta} =
+\mathbf{y}(\mathbf{x}^{\prime},t)-\mathbf{y}(\mathbf{x},t)`.
+
+Peridynamic models are frequently written using *states*, which we
+briefly describe here. For the purposes of our discussion, all states
+are operators that act on vectors in :math:`\mathbb{R}^3`. For a more
+complete discussion of states, see :ref:`(Silling 2007)
+<Silling2007_2>`. A *vector state* is an operator whose image is a
+vector, and may be viewed as a generalization of a second-rank
+tensor. Similarly, a *scalar state* is an operator whose image is a
+scalar. Of particular interest is the vector force state
+:math:`\underline{\mathbf{T}}\left[ \mathbf{x},t \right]\left<
+\mathbf{x}^{\prime}-\mathbf{x} \right>`, which is a mapping, having
+units of force per volume squared, of the vector
+:math:`\mathbf{x}^{\prime}-\mathbf{x}` to the force vector state
+field. The vector state operator :math:`\underline{\mathbf{T}}` may
+itself be a function of :math:`\mathbf{x}` and :math:`t`. The
+constitutive model is completely contained within
+:math:`\underline{\mathbf{T}}`.
+
+In the peridynamic theory, the deformation at a point depends
+collectively on all points interacting with that point. Using the
+notation of :ref:`(Silling 2007) <Silling2007_2>`, we write the
+peridynamic equation of motion as
+
+.. _periNewtonII:
+
+.. math::
+
+   \rho(\mathbf{x}) \ddot{\mathbf{u}}(\mathbf{x},t) =
+   \int_{\mathcal{H}_{\mathbf{x}}} \left\{
+   \underline{\mathbf{T}}\left[\mathbf{x},t
+   \right]\left<\mathbf{x}^{\prime}-\mathbf{x} \right> -
+   \underline{\mathbf{T}}\left[\mathbf{x}^{\prime},t
+   \right]\left<\mathbf{x}-\mathbf{x}^{\prime} \right> \right\}
+   {d}V_{\mathbf{x}^\prime} + \mathbf{b}(\mathbf{x},t), \qquad\qquad\textrm{(1)}
+
+where :math:`\rho` represents the mass density,
+:math:`\underline{\mathbf{T}}` the force vector state, and
+:math:`\mathbf{b}` an external body force density. A point
+:math:`\mathbf{x}` interacts with all the points
+:math:`\mathbf{x}^{\prime}` within the neighborhood
+:math:`\mathcal{H}_{\mathbf{x}}`, assumed to be a spherical region of
+radius :math:`\delta>0` centered at :math:`\mathbf{x}`. :math:`\delta`
+is called the *horizon*, and is analogous to the cutoff radius used in
+molecular dynamics. Conditions on :math:`\underline{\mathbf{T}}` for
+which :ref:`(1) <periNewtonII>` satisfies the balance of linear and angular
+momentum are given in :ref:`(Silling 2007) <Silling2007_2>`.
+
+We consider only force vector states that can be written as
+
+.. math::
+
+   \underline{\mathbf{T}} = \underline{t}\,\underline{\mathbf{M}},
+
+with :math:`\underline{t}` a *scalar force state* and
+:math:`\underline{\mathbf{M}}` the *deformed direction vector
+state*, defined by
+
+.. math::
+
+   \underline{\mathbf{M}}\left< \boldsymbol{\xi} \right> =
+   \left\{ \begin{array}{cl}
+   \frac{\boldsymbol{\xi} + \boldsymbol{\eta}}{
+   \left\Vert \boldsymbol{\xi} + \boldsymbol{\eta} \right\Vert
+   } & \left\Vert \boldsymbol{\xi} + \boldsymbol{\eta} \right\Vert \neq 0 \\
+   \boldsymbol{0}  & \textrm{otherwise}
+   \end{array}
+   \right. . \qquad\qquad\textrm{(2)}
+
+Such force states correspond to so-called *ordinary* materials
+:ref:`(Silling 2007) <Silling2007_2>`. These are the materials for which
+the force between any two interacting points :math:`\textbf{x}` and
+:math:`\textbf{x}^\prime` acts along the line between the points.
+
+
+Linear Peridynamic Solid (LPS) Model
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+We summarize the linear peridynamic solid (LPS) material model. For more
+on this model, the reader is referred to :ref:`(Silling 2007)
+<Silling2007_2>`.  This model is a nonlocal analogue to a classical
+linear elastic isotropic material. The elastic properties of a a
+classical linear elastic isotropic material are determined by (for
+example) the bulk and shear moduli. For the LPS model, the elastic
+properties are analogously determined by the bulk and shear moduli,
+along with the horizon :math:`\delta`.
+
+The LPS model has a force scalar state
+
+.. math::
+
+   \underline{t} = \frac{3K\theta}{m}\underline{\omega}\,\underline{x} +
+   \alpha \underline{\omega}\,\underline{e}^{\rm d}, \qquad\qquad\textrm{(3)}
+
+with :math:`K` the bulk modulus and :math:`\alpha` related to the shear
+modulus :math:`G` as
+
+.. math::
+
+   \alpha = \frac{15 G}{m}.
+
+The remaining components of the model are described as follows. Define
+the reference position scalar state :math:`\underline{x}` so that
+:math:`\underline{x}\left<\boldsymbol{\xi} \right> = \left\Vert
+\boldsymbol{\xi} \right\Vert`. Then, the weighted volume :math:`m` is
+defined as
+
+.. math::
+
+   m\left[ \mathbf{x} \right] = \int_{\mathcal{H}_\mathbf{x}}
+   \underline{\omega} \left<\boldsymbol{\xi}\right>
+   \underline{x}\left<\boldsymbol{\xi} \right>
+   \underline{x}\left<\boldsymbol{\xi} \right>{d}V_{\boldsymbol{\xi} }.  \qquad\qquad\textrm{(4)}
+
+Let
+
+.. math::
+
+   \underline{e}\left[ \mathbf{x},t \right] \left<\boldsymbol{\xi}
+   \right> = \left\Vert \boldsymbol{\xi} + \boldsymbol{\eta}
+   \right\Vert - \left\Vert \boldsymbol{\xi} \right\Vert
+
+be the extension scalar state, and
+
+.. math::
+
+   \theta\left[ \mathbf{x}, t \right] = \frac{3}{m\left[ \mathbf{x}
+   \right]}\int_{\mathcal{H}_\mathbf{x}} \underline{\omega}
+   \left<\boldsymbol{\xi}\right> \underline{x}\left<\boldsymbol{\xi}
+   \right> \underline{e}\left[ \mathbf{x},t
+   \right]\left<\boldsymbol{\xi} \right>{d}V_{\boldsymbol{\xi}}
+
+be the dilatation. The isotropic and deviatoric parts of the extension
+scalar state are defined, respectively, as
+
+.. math::
+
+   \underline{e}^{\rm i}=\frac{\theta \underline{x}}{3}, \qquad
+   \underline{e}^{\rm d} = \underline{e}- \underline{e}^{\rm i},
+
+
+where the arguments of the state functions and the vectors on which they
+operate are omitted for simplicity. We note that the LPS model is linear
+in the dilatation :math:`\theta`, and in the deviatoric part of the
+extension :math:`\underline{e}^{\rm d}`.
+
+.. note::
+
+   The weighted volume :math:`m` is time-independent, and does
+   not change as bonds break. It is computed with respect to the bond
+   family defined at the reference (initial) configuration.
+
+The non-negative scalar state :math:`\underline{\omega}` is an
+*influence function* :ref:`(Silling 2007) <Silling2007_2>`. For more on
+influence functions, see :ref:`(Seleson 2010) <Seleson2010>`. If an
+influence function :math:`\underline{\omega}` depends only upon the
+scalar :math:`\left\Vert \boldsymbol{\xi} \right\Vert`, (i.e.,
+:math:`\underline{\omega}\left<\boldsymbol{\xi}\right> =
+\underline{\omega}\left<\left\Vert \boldsymbol{\xi} \right\Vert\right>`\
+), then :math:`\underline{\omega}` is a spherical influence function.
+For a spherical influence function, the LPS model is isotropic
+:ref:`(Silling 2007) <Silling2007_2>`.
+
+.. note::
+
+   In the LAMMPS implementation of the LPS model, the influence function
+   :math:`\underline{\omega}\left<\left\Vert \boldsymbol{\xi}
+   \right\Vert\right> = 1 / \left\Vert \boldsymbol{\xi} \right\Vert` is
+   used. However, the user can define their own influence function by
+   altering the method "influence_function" in the file
+   ``pair_peri_lps.cpp``. The LAMMPS peridynamics code permits both
+   spherical and non-spherical influence functions (e.g., isotropic and
+   non-isotropic materials).
+
+
+Prototype Microelastic Brittle (PMB) Model
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+We summarize the prototype microelastic brittle (PMB) material
+model. For more on this model, the reader is referred to
+:ref:`(Silling 2000) <Silling2000_2>` and :ref:`(Silling 2005)
+<Silling2005>`.  This model is a special case of the LPS model; see
+:ref:`(Seleson 2010) <Seleson2010>` for the derivation. The elastic
+properties of the PMB model are determined by the bulk modulus :math:`K`
+and the horizon :math:`\delta`.
+
+The PMB model is expressed using the scalar force state field
+
+.. _periPMBState:
+
+.. math::
+
+   \underline{t}\left[ \mathbf{x},t \right]\left< \boldsymbol{\xi} \right> = \frac{1}{2} f\left( \boldsymbol{\eta} ,\boldsymbol{\xi} \right), \qquad\qquad\textrm{(5)}
+
+with :math:`f` a scalar-valued function. We assume that :math:`f` takes
+the form
+
+.. math::
+
+   f = c s,
+
+where
+
+.. _peric:
+
+.. math::
+
+   c = \frac{18K}{\pi \delta^4}, \qquad\qquad\textrm{(6)}
+
+with :math:`K` the bulk modulus and :math:`\delta` the horizon, and
+:math:`s` the bond stretch, defined as
+
+.. math::
+
+   s(t,\mathbf{\eta},\mathbf{\xi}) = \frac{ \left\Vert {\mathbf{\eta}+\mathbf{\xi}} \right\Vert - \left\Vert {\mathbf{\xi}} \right\Vert }{\left\Vert {\mathbf{\xi}} \right\Vert}.
+
+Bond stretch is a unitless quantity, and identical to a one-dimensional
+definition of strain. As such, we see that a bond at its equilibrium
+length has stretch :math:`s=0`, and a bond at twice its equilibrium
+length has stretch :math:`s=1`.  The constant :math:`c` given above is
+appropriate for 3D models only. For more on the origins of the constant
+:math:`c`, see :ref:`(Silling 2005) <Silling2005>`. For the derivation
+of :math:`c` for 1D and 2D models, see :ref:`(Emmrich) <Emmrich2007>`.
+
+Given :ref:`(5) <periPMBState>`, :ref:`(1) <periNewtonII>` reduces to
+
+.. math::
+
+   \rho(\mathbf{x}) \ddot{\mathbf{u}}(\mathbf{x},t) = \int_{\mathcal{H}_\mathbf{x}} \mathbf{f} \left( \boldsymbol{\eta},\boldsymbol{\xi} \right){d}V_{\boldsymbol{\xi}} + \mathbf{b}(\mathbf{x},t), \qquad\qquad\textrm{(7)}
+
+with
+
+.. math::
+
+   \mathbf{f} \left( \boldsymbol{\eta},  \boldsymbol{\xi}\right) =f \left( \boldsymbol{\eta},  \boldsymbol{\xi}\right)  \frac{\boldsymbol{\xi}+ \boldsymbol{\eta}}{ \left\Vert {\boldsymbol{\xi} + \boldsymbol{\eta}} \right\Vert}.
+
+Unlike the LPS model, the PMB model has a Poisson ratio of
+:math:`\nu=1/4` in 3D, and :math:`\nu=1/3` in 2D. This is reflected in
+the input for the PMB model, which requires only the bulk modulus of the
+material, whereas the LPS model requires both the bulk and shear moduli.
+
+.. _peridamage:
+
+Damage
+^^^^^^
+
+Bonds are made to break when they are stretched beyond a given
+limit. Once a bond fails, it is failed forever :ref:`(Silling)
+<Silling2005>`. Further, new bonds are never created during the course
+of a simulation. We discuss only one criterion for bond breaking, called
+the *critical stretch* criterion.
+
+Define :math:`\mu` to be the history-dependent scalar
+boolean function
+
+.. _perimu:
+
+.. math::
+
+   \mu(t,\mathbf{\eta},\mathbf{\xi}) = \left\{
+   \begin{array}{cl}
+   1 & \mbox{if $s(t^\prime,\mathbf{\eta},\mathbf{\xi})< \min \left(s_0(t^\prime,\mathbf{\eta},\mathbf{\xi}) , s_0(t^\prime,\mathbf{\eta}^\prime,\mathbf{\xi}^\prime) \right)$ for all $0 \leq t^\prime \leq t$} \\
+   0 & \mbox{otherwise}
+   \end{array}\right\}.  \qquad\qquad\textrm{(8)}
+
+where :math:`\mathbf{\eta}^\prime = \textbf{u}(\textbf{x}^{\prime
+\prime},t) - \textbf{u}(\textbf{x}^\prime,t)` and
+:math:`\mathbf{\xi}^\prime = \textbf{x}^{\prime \prime} -
+\textbf{x}^\prime`. Here, :math:`s_0(t,\mathbf{\eta},\mathbf{\xi})` is a
+critical stretch defined as
+
+.. _peris0:
+
+.. math::
+
+   s_0(t,\mathbf{\eta},\mathbf{\xi}) = s_{00} - \alpha s_{\min}(t,\mathbf{\eta},\mathbf{\xi}), \qquad s_{\min}(t) = \min_{\mathbf{\xi}} s(t,\mathbf{\eta},\mathbf{\xi}), \qquad\qquad\textrm{(9)}
+
+where :math:`s_{00}` and :math:`\alpha` are material-dependent
+constants. The history function :math:`\mu` breaks bonds when the
+stretch :math:`s` exceeds the critical stretch :math:`s_0`.
+
+Although :math:`s_0(t,\mathbf{\eta},\mathbf{\xi})` is expressed as a
+property of a particle, bond breaking must be a symmetric operation for
+all particle pairs sharing a bond. That is, particles :math:`\textbf{x}`
+and :math:`\textbf{x}^\prime` must utilize the same test when deciding
+to break their common bond. This can be done by any method that treats
+the particles symmetrically. In the definition of :math:`\mu` above, we
+have chosen to take the minimum of the two :math:`s_0` values for
+particles :math:`\textbf{x}` and :math:`\textbf{x}^\prime` when
+determining if the :math:`\textbf{x}`--:math:`\textbf{x}^\prime` bond
+should be broken.
+
+Following :ref:`(Silling) <Silling2005>`, we can define the damage at a
+point :math:`\textbf{x}` as
+
+.. _peridamageeq:
+
+.. math::
+
+   \varphi(\textbf{x}, t) = 1 - \frac{\int_{\mathcal{H}_{\textbf{x}}} \mu(t,\mathbf{\eta},\mathbf{\xi}) dV_{\textbf{x}^\prime}
+   }{ \int_{\mathcal{H}_{\textbf{x}}} dV_{\textbf{x}^\prime} }.  \qquad\qquad\textrm{(10)}
+
+Discrete Peridynamic Model and LAMMPS Implementation
+""""""""""""""""""""""""""""""""""""""""""""""""""""
+
+In LAMMPS, instead of :ref:`(1) <periNewtonII>`, we model this equation of
+motion:
+
+.. math::
+
+   \rho(\mathbf{x}) \ddot{\textbf{y}}(\mathbf{x},t) = \int_{\mathcal{H}_{\mathbf{x}}}
+   \left\{ \underline{\mathbf{T}}\left[ \mathbf{x},t \right]\left<\mathbf{x}^{\prime}-\mathbf{x} \right>
+   - \underline{\mathbf{T}}\left[\mathbf{x}^{\prime},t \right]\left<\mathbf{x}-\mathbf{x}^{\prime} \right> \right\}
+     {d}V_{\mathbf{x}^\prime} + \mathbf{b}(\mathbf{x},t),
+
+where we explicitly track and store at each timestep the positions and
+not the displacements of the particles. We observe that
+:math:`\ddot{\textbf{y}}(\textbf{x}, t) = \ddot{\textbf{x}} +
+\ddot{\textbf{u}}(\textbf{x}, t) = \ddot{\textbf{u}}(\textbf{x}, t)`, so
+that this is equivalent to :ref:`(1) <periNewtonII>`.
+
+Spatial Discretization
+^^^^^^^^^^^^^^^^^^^^^^
+
+The region defining a peridynamic material is discretized into particles
+forming a simple cubic lattice with lattice constant :math:`\Delta x`,
+where each particle :math:`i` is associated with some volume fraction
+:math:`V_i`. For any particle :math:`i`, let :math:`\mathcal{F}_i`
+denote the family of particles for which particle :math:`i` shares a
+bond in the reference configuration.  That is,
+
+.. _periBondFamily:
+
+.. math::
+
+   \mathcal{F}_i = \{ p ~ | ~ \left\Vert {\textbf{x}_p - \textbf{x}_i} \right\Vert \leq \delta \}. \qquad\qquad\textrm{(11)}
+
+The discretized equation of motion replaces :ref:`(1) <periNewtonII>` with
+
+.. _peridiscreteNewtonII:
+
+.. math::
+
+   \rho \ddot{\textbf{y}}_i^n =
+   \sum_{p \in \mathcal{F}_i}
+   \left\{ \underline{\mathbf{T}}\left[ \textbf{x}_i,t \right]\left<\textbf{x}_p^{\prime}-\textbf{x}_i \right>
+   - \underline{\mathbf{T}}\left[\textbf{x}_p,t \right]\left<\textbf{x}_i-\textbf{x}_p \right> \right\}
+     V_{p} + \textbf{b}_i^n, \qquad\qquad\textrm{(12)}
+
+where :math:`n` is the timestep number and subscripts denote the particle number.
+
+Short-Range Forces
+^^^^^^^^^^^^^^^^^^
+
+In the model discussed so far, particles interact only through their
+bond forces. A particle with no bonds becomes a free non-interacting
+particle. To account for contact forces, short-range forces are
+introduced :ref:`(Silling 2007) <Silling2007_2>`. We add to the force in
+:ref:`(12) <peridiscreteNewtonII>` the following force
+
+.. math::
+
+   \textbf{f}_S(\textbf{y}_p,\textbf{y}_i) = \min \left\{ 0, \frac{c_S}{\delta}(\left\Vert {\textbf{y}_p-\textbf{y}_i} \right\Vert - d_{pi}) \right\}
+   \frac{\textbf{y}_p-\textbf{y}_i}{\left\Vert {\textbf{y}_p-\textbf{y}_i} \right\Vert}, \qquad\qquad\textrm{(13)}
+
+where :math:`d_{pi}` is the short-range interaction distance between
+particles :math:`p` and :math:`i`, and :math:`c_S` is a multiple of the
+constant :math:`c` from :ref:`(6) <peric>`. Note that the short-range force
+is always repulsive, never attractive. In practice, we choose
+
+.. _pericS:
+
+.. math::
+
+   c_S = 15 \frac{18K}{\pi \delta^4}. \qquad\qquad\textrm{(14)}
+
+For the short-range interaction distance, we choose :ref:`(Silling 2007)
+<Silling2007_2>`
+
+.. math::
+
+   d_{pi} = \min \left\{ 0.9 \left\Vert {\textbf{x}_p - \textbf{x}_i} \right\Vert, 1.35 (r_p + r_i) \right\}, \qquad\qquad\textrm{(15)}
+
+where :math:`r_i` is called the *node radius* of particle
+:math:`i`. Given a discrete lattice, we choose :math:`r_i` to be half
+the lattice constant.
+
+.. note::
+
+   For a simple cubic lattice, :math:`\Delta x = \Delta y = \Delta z`.
+
+Given this definition of :math:`d_{pi}`, contact forces appear only when
+particles are under compression.
+
+When accounting for short-range forces, it is convenient to define the
+short-range family of particles
+
+.. math::
+
+   \mathcal{F}^S_i = \{ p ~ | ~ \left\Vert {\textbf{y}_p - \textbf{y}_i} \right\Vert \leq d_{pi} \}.
+
+
+Modification to the Particle Volume
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+The right-hand side of :ref:`(12) <peridiscreteNewtonII>` may be thought of as
+a midpoint quadrature of :ref:`(1) <periNewtonII>`. To slightly improve the
+accuracy of this quadrature, we discuss a modification to the particle
+volume used in :ref:`(12) <peridiscreteNewtonII>`. In a situation where two
+particles share a bond with :math:`\left\Vert { \textbf{x}_p -
+\textbf{x}_i }\right\Vert = \delta`, for example, we suppose that only
+approximately half the volume of each particle is "seen" by the other
+:ref:`(Silling 2007) <Silling2007>`. When computing the force of each
+particle on the other we use :math:`V_p / 2` rather than :math:`V_p` in
+:ref:`(12) <peridiscreteNewtonII>`. As such, we introduce a nodal volume
+scaling function for all bonded particles where :math:`\delta - r_i \leq
+\left\Vert { \textbf{x}_p - \textbf{x}_i } \right\Vert \leq \delta` (see
+the Figure below).
+
+We choose to use a linear unitless nodal volume scaling function
+
+.. math::
+
+   \nu(\textbf{x}_p - \textbf{x}_i) = \left\{
+   \begin{array}{cl}
+   -\frac{1}{2 r_i} \left\Vert {\textbf{x}_p - \textbf{x}_i} \right\Vert + \left( \frac{\delta}{2 r_i} + \frac{1}{2} \right) & \mbox{if }
+   \delta - r_i \leq \left\Vert {\textbf{x}_p - \textbf{x}_i } \right\Vert \leq \delta \\
+   1 & \mbox{if } \left\Vert {\textbf{x}_p - \textbf{x}_i } \right\Vert \leq \delta - r_i \\
+   0 & \mbox{otherwise}
+   \end{array}
+   \right\}
+
+If :math:`\left\Vert {\textbf{x}_p - \textbf{x}_i} \right\Vert = \delta`, :math:`\nu = 0.5`, and if
+:math:`\left\Vert {\textbf{x}_p - \textbf{x}_i} \right\Vert = \delta - r_i`, :math:`\nu = 1.0`, for
+example.
+
+
+.. figure:: JPG/pdlammps_fig1.png
+   :figwidth: 80%
+   :figclass: align-center
+
+   Diagram showing horizon of a particular particle, demonstrating that
+   the volume associated with particles near the boundary of the horizon is
+   not completely contained within the horizon.
+
+Temporal Discretization
+^^^^^^^^^^^^^^^^^^^^^^^
+
+When discretizing time in LAMMPS, we use a velocity-Verlet scheme, where
+both the position and velocity of the particle are stored
+explicitly. The velocity-Verlet scheme is generally expressed in three
+steps. In :ref:`Algorithm 1 <algvelverlet>`, :math:`\rho_i` denotes the
+mass density of a particle and :math:`\widetilde{\textbf{f}}_i^n`
+denotes the the net force density on particle :math:`i` at timestep
+:math:`n`. The LAMMPS command :doc:`fix nve <fix_nve>` performs a
+velocity-Verlet integration.
+
+   .. _algvelverlet:
+
+   .. admonition:: Algorithm 1: Velocity Verlet
+      :class: tip
+
+      | 1: :math:`\textbf{v}_i^{n + 1/2} = \textbf{v}_i^n + \frac{\Delta t}{2 \rho_i} \widetilde{\textbf{f}}_i^n`
+      | 2: :math:`\textbf{y}_i^{n+1}     = \textbf{y}_i^n + \Delta t \textbf{v}_i^{n + 1/2}`
+      | 3: :math:`\textbf{v}_i^{n+1} = \textbf{v}_i^{n+1/2} + \frac{\Delta t}{2 \rho_i} \widetilde{\textbf{f}}_i^{n+1}`
+
+Breaking Bonds
+^^^^^^^^^^^^^^
+
+During the course of simulation, it may be necessary to break bonds, as
+described in the :ref:`Damage section <peridamage>`. Bonds are recorded
+as broken in a simulation by removing them from the bond family
+:math:`\mathcal{F}_i` (see :ref:`(11) <periBondFamily>`).
+
+A naive implementation would have us first loop over all bonds and
+compute :math:`s_{min}` in :ref:`(9) <peris0>`, then loop over all bonds
+again and break bonds with a stretch :math:`s > s0` as in
+:ref:`(8) <perimu>`, and finally loop over all particles and compute forces
+for the next step of :ref:`Algorithm 1 <algvelverlet>`. For reasons of
+computational efficiency, we will utilize the values of :math:`s_0` from
+the *previous* timestep when deciding to break a bond.
+
+.. note::
+
+   For the first timestep, :math:`s_0` is initialized to
+   :math:`\mathbf{\infty}` for all nodes. This means that no bonds may
+   be broken until the second timestep. As such, it is recommended that
+   the first few timesteps of the peridynamic simulation not involve any
+   actions that might result in the breaking of bonds. As a practical
+   example, the projectile in the :ref:`commented example below
+   <periexample>` is placed such that it does not impact the target
+   brittle plate until several timesteps into the simulation.
+
+LPS Pseudocode
+^^^^^^^^^^^^^^
+
+A sketch of the LPS model implementation in the PERI package appears in
+:ref:`Algorithm 2 <algperilps>`. This algorithm makes use of the
+routines in :ref:`Algorithm 3 <algperilpsm>` and :ref:`Algorithm 4
+<algperilpstheta>`.
+
+   .. _algperilps:
+
+   .. admonition:: Algorithm 2: LPS Peridynamic Model Pseudocode
+      :class: tip
+
+      | Fix :math:`s_{00}`, :math:`\alpha`, horizon :math:`\delta`, bulk modulus :math:`K`, shear modulus :math:`G`, timestep :math:`\Delta t`, and generate initial lattice of particles with lattice constant :math:`\Delta x`. Let there be :math:`N` particles. Define constant :math:`c_S` for repulsive short-range forces.
+      | Initialize bonds between all particles :math:`i \neq j` where :math:`\left\Vert {\textbf{x}_j - \textbf{x}_i} \right\Vert \leq \delta`
+      | Initialize weighted volume :math:`m` for all particles using :ref:`Algorithm 3 <algperilpsm>`
+      | Initialize :math:`s_0 = \mathbf{\infty}` {*Initialize each entry to MAX_DOUBLE*}
+      | **while** not done **do**
+      |     Perform step 1 of :ref:`Algorithm 1 <algvelverlet>`, updating velocities of all particles
+      |     Perform step 2 of :ref:`Algorithm 1 <algvelverlet>`, updating positions of all particles
+      |     :math:`\tilde{s}_0 = \mathbf{\infty}` {*Initialize each entry to MAX_DOUBLE*}
+      |     **for** :math:`i=1` to :math:`N` **do**
+      |         {Compute short-range forces}
+      |         **for all** particles :math:`j \in \mathcal{F}^S_i` (the short-range family of nodes for particle :math:`i`) **do**
+      |             :math:`r = \left\Vert {\textbf{y}_j - \textbf{y}_i} \right\Vert`
+      |             :math:`dr = \min \{ 0, r - d \}` {*Short-range forces are only repulsive, never attractive*}
+      |             :math:`k = \frac{c_S}{\delta} V_k dr` {:math:`c_S` *defined in :ref:`(14) <pericS>`*}
+      |             :math:`\textbf{f} = \textbf{f} + k \frac{\textbf{y}_j-\textbf{y}_i}{\left\Vert {\textbf{y}_j-\textbf{y}_i} \right\Vert}`
+      |         **end for**
+      |     **end for**
+      |     Compute the dilatation for each particle using :ref:`Algorithm 4 <algperilpstheta>`
+      |     **for** :math:`i=1` to :math:`N` **do**
+      |         {Compute bond forces}
+      |         **for all** particles :math:`j` sharing an unbroken bond with particle :math:`i` **do**
+      |             :math:`e = \left\Vert {\textbf{y}_j - \textbf{y}_i} \right\Vert - \left\Vert {\textbf{x}_j - \textbf{x}_i} \right\Vert`
+      |             :math:`\omega_+ = \underline{\omega}\left<\textbf{x}_j - \textbf{x}_i\right>` {*Influence function evaluation*}
+      |             :math:`\omega_- = \underline{\omega}\left<\textbf{x}_i - \textbf{x}_j\right>` {*Influence function evaluation*}
+      |             :math:`\hat{f} = \left[ (3K-5G)\left( \frac{\theta(i)}{m(i)}\omega_+ + \frac{\theta(j)}{m(j)}\omega_- \right) \left\Vert {\textbf{x}_j - \textbf{x}_i} \right\Vert + 15G \left( \frac{\omega_+}{m(i)} + \frac{\omega_-}{m(j)} \right) e \right] \nu(\textbf{x}_j - \textbf{x}_i) V_j`
+      |             :math:`\textbf{f} = \textbf{f} + \hat{f} \frac{\textbf{y}_j-\textbf{y}_i}{\left\Vert {\textbf{y}_j-\textbf{y}_i} \right\Vert}`
+      |             **if** :math:`(dr / \left\Vert {\textbf{x}_j - \textbf{x}_i} \right\Vert) > \min(s_0(i), s_0(j))` **then**
+      |                Break :math:`i`'s bond with :math:`j` {:math:`j` *'s bond with* :math:`i` *will be broken when this loop iterates on* :math:`j`}
+      |             **end if**
+      |             :math:`\tilde{s}_0(i) = \min (\tilde{s}_0(i),s_{00}-\alpha(dr / \left\Vert {\textbf{x}_j - \textbf{x}_i} \right\Vert))`
+      |         **end for**
+      |     **end for**
+      |     :math:`s_0 = \tilde{s}_0` {*Store for use in next timestep*}
+      |     Perform step 3 of :ref:`Algorithm 1 <algvelverlet>`, updating velocities of all particles
+      | **end while**
+
+
+   .. _algperilpsm:
+
+   .. admonition:: Algorithm 3: Computation of Weighted Volume *m*
+      :class: tip
+
+      | **for** :math:`i=1` to :math:`N` **do**
+      |     :math:`m(i) = 0.0`
+      |     **for all** particles :math:`j` sharing a bond with particle :math:`i` **do**
+      |         :math:`m(i) = m(i) + \underline{\omega}\left<\textbf{x}_j - \textbf{x}_i\right> \left\Vert {\textbf{x}_j - \textbf{x}_i} \right\Vert^2 \nu(\textbf{x}_j - \textbf{x}_i) V_j`
+      |     **end for**
+      | **end for**
+
+   .. _algperilpstheta:
+
+   .. admonition:: Algorithm 4: Computation of Dilatation :math:`\theta`
+      :class: tip
+
+      | **for** :math:`i=1` to :math:`N` **do**
+      |     :math:`\theta(i) = 0.0`
+      |     **for all** particles :math:`j` sharing an unbroken bond with particle :math:`i` **do**
+      |         :math:`e = \left\Vert {\textbf{y}_i - \textbf{y}_j} \right\Vert - \left\Vert {\textbf{x}_i - \textbf{x}_j} \right\Vert`
+      |         :math:`\theta(i) = \theta(i) + \underline{\omega}\left<\textbf{x}_j - \textbf{x}_i\right> \left\Vert {\textbf{x}_j - \textbf{x}_i} \right\Vert e  \nu(\textbf{x}_j - \textbf{x}_i) V_j`
+      |     **end for**
+      |     :math:`\theta(i) = \frac{3}{m(i)}\theta(i)`
+      | **end for**
+
+PMB Pseudocode
+^^^^^^^^^^^^^^
+
+A sketch of the PMB model implementation in the PERI package appears in
+:ref:`Algorithm 5 <algperipmb>`.
+
+   .. _algperipmb:
+
+   .. admonition:: Algorithm 5: PMB Peridynamic Model Pseudocode
+      :class: tip
+
+      | Fix :math:`s_{00}`, :math:`\alpha`, horizon :math:`\delta`, spring constant :math:`c`, timestep :math:`\Delta t`, and generate initial lattice of particles with lattice constant :math:`\Delta x`. Let there be :math:`N` particles.
+      | Initialize bonds between all particles :math:`i \neq j` where :math:`\left\Vert {\textbf{x}_j - \textbf{x}_i} \right\Vert \leq \delta`
+      | Initialize :math:`s_0 = \mathbf{\infty}` {*Initialize each entry to MAX_DOUBLE*}
+      | **while** not done **do**
+      |     Perform step 1 of :ref:`Algorithm 1 <algvelverlet>`, updating velocities of all particles
+      |     Perform step 2 of :ref:`Algorithm 1 <algvelverlet>`, updating positions of all particles
+      |     :math:`\tilde{s}_0 = \mathbf{\infty}` {*Initialize each entry to MAX_DOUBLE*}
+      |     **for** :math:`i=1` to :math:`N` **do**
+      |         {Compute short-range forces}
+      |         **for all** particles :math:`j \in \mathcal{F}^S_i` (the short-range family of nodes for particle :math:`i`) **do**
+      |             :math:`r = \left\Vert {\textbf{y}_j - \textbf{y}_i} \right\Vert`
+      |             :math:`dr = \min \{ 0, r - d \}` {*Short-range forces are only repulsive, never attractive*}
+      |             :math:`k = \frac{c_S}{\delta} V_k dr` {:math:`c_S` *defined in :ref:`(14) <pericS>`*}
+      |             :math:`\textbf{f} = \textbf{f} + k \frac{\textbf{y}_j-\textbf{y}_i}{\left\Vert {\textbf{y}_j-\textbf{y}_i} \right\Vert}`
+      |         **end for**
+      |     **end for**
+      |     **for** :math:`i=1` to :math:`N` **do**
+      |         {Compute bond forces}
+      |         **for all** particles :math:`j` sharing an unbroken bond with particle :math:`i` **do**
+      |             :math:`r = \left\Vert {\textbf{y}_j - \textbf{y}_i} \right\Vert`
+      |             :math:`dr = r - \left\Vert {\textbf{x}_j - \textbf{x}_i} \right\Vert`
+      |             :math:`k = \frac{c}{\left\Vert {\textbf{x}_i - \textbf{x}_j} \right\Vert} \nu(\textbf{x}_i - \textbf{x}_j) V_j dr` {:math:`c` *defined in :ref:`(6) <peric>`*}
+      |             :math:`\textbf{f} = \textbf{f} + k \frac{\textbf{y}_j-\textbf{y}_i}{\left\Vert {\textbf{y}_j-\textbf{y}_i} \right\Vert}`
+      |             **if** :math:`(dr / \left\Vert {\textbf{x}_j - \textbf{x}_i} \right\Vert) > \min(s_0(i), s_0(j))` **then**
+      |                 Break :math:`i`'s bond with :math:`j` {:math:`j`\ *'s bond with* :math:`i` *will be broken when this loop iterates on* :math:`j`}
+      |             **end if**
+      |             :math:`\tilde{s}_0(i) = \min (\tilde{s}_0(i),s_{00}-\alpha(dr / \left\Vert {\textbf{x}_j - \textbf{x}_i} \right\Vert))`
+      |         **end for**
+      |     **end for**
+      |     :math:`s_0 = \tilde{s}_0` {*Store for use in next timestep*}
+      |     Perform step 3 of :ref:`Algorithm 1 <algvelverlet>`, updating velocities of all particles
+      | **end while**
+
+Damage
+^^^^^^
+
+The damage associated with every particle (see :ref:`(10) <peridamageeq>`) can
+optionally be computed and output with a LAMMPS data dump. To do this,
+your input script must contain the command :doc:`compute damage/atom
+<compute_damage_atom>` This enables a LAMMPS per-atom compute to
+calculate the damage associated with each particle every time a LAMMPS
+:doc:`data dump <dump>` frame is written.
+
+Visualizing Simulation Results
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+There are multiple ways to visualize the simulation results. Typically,
+you want to display the particles and color code them by the value
+computed with the :doc:`compute damage/atom <compute_damage_atom>`
+command.
+
+This can be done, for example, by using the built-in visualizer of the
+:doc:`dump image or dump movie <dump_image>` command to create snapshot
+images or a movie. Below are example command lines for using dump image
+with the :ref:`example listed below <periexample>` and a set of images
+created for steps 300, 600, and 2000 this way.
+
+.. code-block:: LAMMPS
+
+   dump            D2 all image 100 dump.peri.*.png c_C1 type box no 0.0 view 30 60 zoom 1.5 up 0 0 -1  ssao yes 4539 0.6
+   dump_modify     D2 pad 5 adiam * 0.001 amap 0.0 1.0 ca 0.1 3 min blue 0.5 yellow max red
+
+.. |periimage1| image:: JPG/dump.peri.300.png
+   :width: 32%
+
+.. |periimage2| image:: JPG/dump.peri.600.png
+   :width: 32%
+
+.. |periimage3| image:: JPG/dump.peri.2000.png
+   :width: 32%
+
+|periimage1|  |periimage2|  |periimage3|
+
+For interactive visualization, the `Ovito <https://ovito.org>`_ is very
+convenient to use. Below are steps to create a visualization of the
+:ref:`same example from below <periexample>` now using the generated
+trajectory in the ``dump.peri`` file.
+
+- Launch Ovito
+- File -> Load File -> ``dump.peri``
+- Select "-> Particle types" and under "Appearance" set "Display radius:" to 0.0005
+- From the "Add modification:" drop down list select "Color coding"
+- Under "Color coding" select from the "Color gradient" drop down list "Jet"
+- Also under "Color coding" set "Start value:" to 0 and "End value:" to 1
+- You can improve the image quality by adding the "Ambient occlusion" modification
+
+.. figure:: JPG/ovito-peri-snap.png
+   :figwidth: 80%
+   :figclass: align-center
+
+   Screenshot of visualizing a trajectory with Ovito
+
+Pitfalls
+^^^^^^^^
+
+**Parallel Scalability**
+
+LAMMPS operates in parallel in a :doc:`spatial-decomposition mode
+<Developer_par_part>`, where each processor owns a spatial sub-domain of
+the overall simulation domain and communicates with its neighboring
+processors via distributed-memory message passing (MPI) to acquire ghost
+atom information to allow forces on the atoms it owns to be
+computed. LAMMPS also uses Verlet neighbor lists which are recomputed
+every few timesteps as particles move. On these timesteps, particles
+also migrate to new processors as needed. LAMMPS decomposes the overall
+simulation domain so that spatial sub-domains of nearly equal volume are
+assigned to each processor. When each sub-domain contains nearly the
+same number of particles, this results in a reasonable load balance
+among all processors. As is more typical with some peridynamic
+simulations, some sub-domains may contain many particles while other
+sub-domains contain few particles, resulting in a load imbalance that
+impacts parallel scalability.
+
+**Setting the "skin" distance**
+
+The :doc:`neighbor <neighbor>` command with LAMMPS is used to set the
+so-called "skin" distance used when building neighbor lists. All atom
+pairs within a cutoff distance equal to the horizon :math:`\delta` plus
+the skin distance are stored in the list. Unexpected crashes in LAMMPS
+may be due to too small a skin distance. The skin should be set to a
+value such that :math:`\delta` plus the skin distance is larger than the
+maximum possible distance between two bonded particles. For example, if
+:math:`s_{00}` is increased, the skin distance may also need to be
+increased.
+
+**"Lost" particles**
+
+All particles are contained within the "simulation box" of LAMMPS. The
+boundaries of this box may change with time, or not, depending on how
+the LAMMPS :doc:`boundary <boundary>` command has been set. If a
+particle drifts outside the simulation box during the course of a
+simulation, it is called *lost*.
+
+As an option of the :doc:`themo_modify <thermo_modify>` command of
+LAMMPS, the lost keyword determines whether LAMMPS checks for lost atoms
+each time it computes thermodynamics and what it does if atoms are
+lost. If the value is *ignore*, LAMMPS does not check for lost atoms. If
+the value is *error* or *warn*, LAMMPS checks and either issues an error
+or warning. The code will exit with an error and continue with a
+warning. This can be a useful debugging option. The default behavior of
+LAMMPS is to exit with an error if a particle is lost.
+
+The peridynamic module within LAMMPS does not check for lost atoms. If a
+particle with unbroken bonds is lost, those bonds are marked as broken
+by the remaining particles.
+
+**Defining the peridynamic horizon** :math:`\mathbf{\delta}`
+
+In the :doc:`pair_coeff <pair_coeff>` command, the user must specify the
+horizon :math:`\delta`. This argument determines which particles are
+bonded when the simulation is initialized. It is recommended that
+:math:`\delta` be set to a small fraction of a lattice constant larger than
+desired.
+
+For example, if the lattice constant is 0.0005 and you wish to set the
+horizon to three times the lattice constant, then set :math:`\delta` to
+be 0.0015001, a value slightly larger than three times the lattice
+constant. This guarantees that particles three lattice constants away
+from each other are still bonded. If :math:`\delta` is set to 0.0015,
+for example, floating point error may result in some pairs of particles
+three lattice constants apart not being bonded.
+
+**Breaking bonds too early**
+
+For technical reasons, the bonds in the simulation are not created until
+the end of the first timestep of the simulation. Therefore, one should
+not attempt to break bonds until at least the second step of the
+simulation.
+
+Bugs
+^^^^
+
+The user is cautioned that this code is a beta release. If you are
+confident that you have found a bug in the peridynamic module, please
+report it in a `GitHub Issue <https://github.com/lammps/lammps/issues>`
+or send an email to the LAMMPS developers. First, check the `New
+features and bug fixes <https://www.lammps.org/bug.html>`_ section of
+the LAMMPS website site to see if the bug has already been reported or
+fixed. If not, the most useful thing you can do for us is to isolate the
+problem. Run it on the smallest number of atoms and fewest number of
+processors and with the simplest input script that reproduces the
+bug. In your message, describe the problem and any ideas you have as to
+what is causing it or where in the code the problem might be.  We'll
+request your input script and data files if necessary.
+
+Modifying and Extending the Peridynamic Module
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+To add new features or peridynamic potentials to the peridynamic module,
+the user is referred to the :doc:`Modifying & extending LAMMPS <Modify>`
+section. To develop a new bond-based material, start with the *peri/pmb*
+pair style as a template. To develop a new state-based material, start
+with the *peri/lps* pair style as a template.
+
+A Numerical Example
+"""""""""""""""""""
+
+To introduce the peridynamic implementation within LAMMPS, we replicate
+a numerical experiment taken from section 6 of :ref:`(Silling 2005)
+<Silling2005>`.
+
+Problem Description and Setup
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+We consider the impact of a rigid sphere on a homogeneous disk of
+brittle material. The sphere has diameter :math:`0.01` m and velocity
+100 m/s directed normal to the surface of the target. The target
+material has density :math:`\rho = 2200` kg/m:math:`^3`. A PMB material
+model is used with :math:`K = 14.9` GPa and critical bond stretch
+parameters given by :math:`s_{00} = 0.0005` and :math:`\alpha = 0.25`. A
+three-dimensional simple cubic lattice is constructed with lattice
+constant :math:`0.0005` m and horizon :math:`0.0015` m. (The horizon is
+three times the lattice constant.) The target is a cylinder of diameter
+:math:`0.074` m and thickness :math:`0.0025` m, and the associated
+lattice contains 103,110 particles. Each particle :math:`i` has volume
+fraction :math:`V_i = 1.25 \times 10^{-10} \textrm{m}^3`.
+
+The spring constant in the PMB material model is (see :ref:`(6) <peric>`)
+
+.. math::
+
+   c = \frac{18k}{\pi \delta^4} = \frac{18 (14.9 \times 10^9)}{ \pi (1.5 \times 10^{-3})^4} \approx 1.6863 \times 10^{22}.
+
+The CFL analysis from :ref:`(Silling2005) <Silling2005>` shows that a
+timestep of :math:`1.0 \times 10^{-7}` is safe.
+
+We observe here that in IEEE double-precision floating point arithmetic
+when computing the bond stretch :math:`s(t,\mathbf{\eta},\mathbf{\xi})`
+at each iteration where :math:`\left\Vert {\mathbf{\eta}+\mathbf{\xi}}
+\right\Vert` is computed during the iteration and :math:`\left\Vert
+{\mathbf{\xi}} \right\Vert` was computed and stored for the initial
+lattice, it may be that :math:`fl(s) = \varepsilon` with :math:`\left|
+\varepsilon \right| \leq \varepsilon_{machine}` for an unstretched
+bond. Taking :math:`\varepsilon = 2.220446049250313 \times 10^{-16}`, we
+see that the value :math:`c s V_i \approx 4.68 \times 10^{-4}`, computed
+when determining :math:`f`, is perhaps larger than we would like,
+especially when the true force should be zero. One simple way to avoid
+this issue is to insert the following instructions in Algorithm
+:ref:`Algorithm 5 <algperipmb>` after instruction 21 (and similarly for
+Algorithm :ref:`Algorithm 2 <algperilps>`):
+
+   | **if** :math:`\left| dr \right| < \varepsilon_{machine}` **then**
+   |    :math:`dr = 0`
+   | **end if**
+
+Qualitatively, this says that displacements from equilibrium on the
+order of :math:`10^{-16}`\ m are taken to be exactly zero, a seemingly
+reasonable assumption.
+
+The Projectile
+^^^^^^^^^^^^^^
+
+The projectile used in the following experiments is not the one used in
+:ref:`(Silling 2005) <Silling2005>`. The projectile used here exerts a
+force
+
+.. math::
+
+   F(r) = - k_s (r - R)^2
+
+on each atom where :math:`k_s` is a specified force constant, :math:`r` is
+the distance from the atom to the center of the indenter, and :math:`R`
+is the radius of the projectile. The force is repulsive and :math:`F(r) =
+0` for :math:`r > R`. For our problem, the projectile radius :math:`R =
+0.05` m, and we have chosen :math:`k_s = 1.0 \times 10^{17}` (compare
+with :ref:`(6) <peric>` above).
+
+Writing the LAMMPS Input File
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+We discuss the example input script :ref:`listed below <periexample>`.
+In line 2 we specify that SI units are to be used. We specify the
+dimension (3) and boundary conditions ("shrink-wrapped") for the
+computational domain in lines 3 and 4. In line 5 we specify that
+peridynamic particles are to be used for this simulation. In line 7, we
+set the "skin" distance used in building the LAMMPS neighbor list. In
+line 8 we set the lattice constant (in meters) and in line 10 we define
+the spatial region where the target will be placed. In line 12 we
+specify a rectangular box enclosing the target region that defines the
+simulation domain. Line 14 fills the target region with atoms. Lines 15
+and 17 define the peridynamic material model, and lines 19 and 21 set
+the particle density and particle volume, respectively. The particle
+volume should be set to the cube of the lattice constant for a simple
+cubic lattice. Line 23 sets the initial velocity of all particles to
+zero. Line 25 instructs LAMMPS to integrate time with velocity-Verlet,
+and lines 27-30 create the spherical projectile, sending it with a
+velocity of 100 m/s towards the target. Line 32 declares a compute style
+for the damage (percentage of broken bonds) associated with each
+particle.  Line 33 sets the timestep, line 34 instructs LAMMPS to
+provide a screen dump of thermodynamic quantities every 200 timesteps,
+and line 35 instructs LAMMPS to create a data file (``dump.peri``) with
+a complete snapshot of the system every 100 timesteps. This file can be
+used to create still images or movies. Finally, line 36 instructs LAMMPS
+to run for 2000 timesteps.
+
+.. _periexample:
+
+.. code-block:: LAMMPS
+   :linenos:
+   :caption: Peridynamics Example LAMMPS Input Script
+
+   # 3D Peridynamic simulation with projectile"
+   units           si
+   dimension       3
+   boundary        s s s
+   atom_style      peri
+   atom_modify     map array
+   neighbor        0.0010 bin
+   lattice         sc 0.0005
+   # Create desired target
+   region          target cylinder y 0.0 0.0 0.037 -0.0025 0.0 units box
+   # Make 1 atom type
+   create_box      1 target
+   # Create the atoms in the simulation region
+   create_atoms    1 region target
+   pair_style      peri/pmb
+   #               <type1> <type2>    <c>    <horizon>  <s00> <alpha>
+   pair_coeff         *       *    1.6863e22 0.0015001 0.0005  0.25
+   # Set mass density
+   set             group all density 2200
+   # volume = lattice constant^3
+   set             group all volume 1.25e-10
+   # Zero out velocities of particles
+   velocity        all set 0.0 0.0 0.0 sum no units box
+   # Use velocity-Verlet time integrator
+   fix             F1 all nve
+   # Construct spherical indenter to shatter target
+   variable        y0 equal 0.00510
+   variable        vy equal -100
+   variable        y equal "v_y0 + step*dt*v_vy"
+   fix             F2 all indent 1e17 sphere 0.0000 v_y 0.0000 0.0050 units box
+   # Compute damage for each particle
+   compute         C1 all damage/atom
+   timestep        1.0e-7
+   thermo          200
+   dump            D1 all custom 100 dump.peri id type x y z c_C1
+   run             2000
+
+.. note::
+
+   To use the LPS model, replace line 15 with :doc:`pair_style peri/lps
+   <pair_peri>` and modify line 16 accordingly.
+
+Numerical Results and Discussion
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+We ran the :ref:`input script from above <periexample>`. Images of the
+disk (projectile not shown) appear in Figure below.  The plot of damage
+on the top monolayer was created by coloring each particle according to
+its damage.
+
+The symmetry in the computed solution arises because a "perfect" lattice
+was used, and a because a perfectly spherical projectile impacted the
+lattice at its geometric center. To break the symmetry in the solution,
+the nodes in the peridynamic body may be perturbed slightly from the
+lattice sites. To do this, the lattice of points can be slightly
+perturbed using the :doc:`displace_atoms <displace_atoms>` command.
+
+.. _figperitarget:
+
+.. figure:: JPG/pdlammps_fig2.png
+   :figwidth: 80%
+   :figclass: align-center
+
+   Target during (a) and after (b,c) impact
+
+------------
+
+.. _Emmrich2007:
+
+**(Emmrich)** Emmrich, Weckner, Commun. Math. Sci., 5, 851-864 (2007),
+
+.. _Parks2:
+
+**(Parks)** Parks, Lehoucq, Plimpton, Silling, Comp Phys Comm, 179(11), 777-783 (2008).
+
+.. _Silling2000_2:
+
+**(Silling 2000)** Silling, J Mech Phys Solids, 48, 175-209 (2000).
+
+.. _Silling2005:
+
+**(Silling 2005)** Silling Askari, Computer and Structures, 83, 1526-1535 (2005).
+
+.. _Silling2007_2:
+
+**(Silling 2007)** Silling, Epton, Weckner, Xu, Askari, J Elasticity, 88, 151-184 (2007).
+
+.. _Seleson2010:
+
+**(Seleson 2010)** Seleson, Parks, Int J Mult Comp Eng 9(6), pp. 689-706, 2011.
diff --git a/doc/src/Howto_pylammps.rst b/doc/src/Howto_pylammps.rst
index 6c788e2365..a182d4a050 100644
--- a/doc/src/Howto_pylammps.rst
+++ b/doc/src/Howto_pylammps.rst
@@ -152,14 +152,14 @@ Creating a new instance of PyLammps
 To create a PyLammps object you need to first import the class from the lammps
 module. By using the default constructor, a new *lammps* instance is created.
 
-.. code-block:: Python
+.. code-block:: python
 
    from lammps import PyLammps
    L = PyLammps()
 
 You can also initialize PyLammps on top of this existing *lammps* object:
 
-.. code-block:: Python
+.. code-block:: python
 
    from lammps import lammps, PyLammps
    lmp = lammps()
@@ -180,14 +180,14 @@ For instance, let's take the following LAMMPS command:
 In the original interface this command can be executed with the following
 Python code if *L* was a lammps instance:
 
-.. code-block:: Python
+.. code-block:: python
 
    L.command("region box block 0 10 0 5 -0.5 0.5")
 
 With the PyLammps interface, any command can be split up into arbitrary parts
 separated by white-space, passed as individual arguments to a region method.
 
-.. code-block:: Python
+.. code-block:: python
 
    L.region("box block", 0, 10, 0, 5, -0.5, 0.5)
 
@@ -199,14 +199,14 @@ The benefit of this approach is avoiding redundant command calls and easier
 parameterization. In the original interface parameterization needed to be done
 manually by creating formatted strings.
 
-.. code-block:: Python
+.. code-block:: python
 
    L.command("region box block %f %f %f %f %f %f" % (xlo, xhi, ylo, yhi, zlo, zhi))
 
 In contrast, methods of PyLammps accept parameters directly and will convert
 them automatically to a final command string.
 
-.. code-block:: Python
+.. code-block:: python
 
    L.region("box block", xlo, xhi, ylo, yhi, zlo, zhi)
 
@@ -256,7 +256,7 @@ LAMMPS variables can be both defined and accessed via the PyLammps interface.
 
 To define a variable you can use the :doc:`variable <variable>` command:
 
-.. code-block:: Python
+.. code-block:: python
 
    L.variable("a index 2")
 
@@ -265,14 +265,14 @@ A dictionary of all variables is returned by L.variables
 you can access an individual variable by retrieving a variable object from the
 L.variables dictionary by name
 
-.. code-block:: Python
+.. code-block:: python
 
    a = L.variables['a']
 
 The variable value can then be easily read and written by accessing the value
 property of this object.
 
-.. code-block:: Python
+.. code-block:: python
 
    print(a.value)
    a.value = 4
@@ -284,7 +284,7 @@ LAMMPS expressions can be immediately evaluated by using the eval method. The
 passed string parameter can be any expression containing global thermo values,
 variables, compute or fix data.
 
-.. code-block:: Python
+.. code-block:: python
 
    result = L.eval("ke") # kinetic energy
    result = L.eval("pe") # potential energy
@@ -298,7 +298,7 @@ All atoms in the current simulation can be accessed by using the L.atoms list.
 Each element of this list is an object which exposes its properties (id, type,
 position, velocity, force, etc.).
 
-.. code-block:: Python
+.. code-block:: python
 
    # access first atom
    L.atoms[0].id
@@ -311,7 +311,7 @@ position, velocity, force, etc.).
 
 Some properties can also be used to set:
 
-.. code-block:: Python
+.. code-block:: python
 
    # set position in 2D simulation
    L.atoms[0].position = (1.0, 0.0)
@@ -328,7 +328,7 @@ after a run via the L.runs list. This list contains a growing list of run data.
 The first element is the output of the first run, the second element that of
 the second run.
 
-.. code-block:: Python
+.. code-block:: python
 
    L.run(1000)
    L.runs[0] # data of first 1000 time steps
@@ -339,14 +339,14 @@ the second run.
 Each run contains a dictionary of all trajectories. Each trajectory is
 accessible through its thermo name:
 
-.. code-block:: Python
+.. code-block:: python
 
    L.runs[0].thermo.Step # list of time steps in first run
    L.runs[0].thermo.Ke   # list of kinetic energy values in first run
 
 Together with matplotlib plotting data out of LAMMPS becomes simple:
 
-.. code-block:: Python
+.. code-block:: python
 
    import matplotlib.plot as plt
    steps = L.runs[0].thermo.Step
@@ -406,7 +406,7 @@ Four atoms are placed in the simulation and the dihedral potential is applied on
 them using a datafile. Then one of the atoms is rotated along the central axis by
 setting its position from Python, which changes the dihedral angle.
 
-.. code-block:: Python
+.. code-block:: python
 
    phi = [d \* math.pi / 180 for d in range(360)]
 
@@ -439,7 +439,7 @@ Initially, a 2D system is created in a state with minimal energy.
 
 It is then disordered by moving each atom by a random delta.
 
-.. code-block:: Python
+.. code-block:: python
 
    random.seed(27848)
    deltaperturb = 0.2
@@ -458,7 +458,7 @@ It is then disordered by moving each atom by a random delta.
 Finally, the Monte Carlo algorithm is implemented in Python. It continuously
 moves random atoms by a random delta and only accepts certain moves.
 
-.. code-block:: Python
+.. code-block:: python
 
    estart = L.eval("pe")
    elast = estart
@@ -517,7 +517,7 @@ PyLammps can be run in parallel using mpi4py. This python package can be install
 The following is a short example which reads in an existing LAMMPS input file and
 executes it in parallel.  You can find in.melt in the examples/melt folder.
 
-.. code-block:: Python
+.. code-block:: python
 
    from mpi4py import MPI
    from lammps import PyLammps
diff --git a/doc/src/Howto_spc.rst b/doc/src/Howto_spc.rst
index d334b09b4a..520942547e 100644
--- a/doc/src/Howto_spc.rst
+++ b/doc/src/Howto_spc.rst
@@ -38,7 +38,7 @@ the partial charge assignments change:
 See the :ref:`(Berendsen) <howto-Berendsen>` reference for more details on both
 the SPC and SPC/E models.
 
-Wikipedia also has a nice article on `water models <http://en.wikipedia.org/wiki/Water_model>`_.
+Wikipedia also has a nice article on `water models <https://en.wikipedia.org/wiki/Water_model>`_.
 
 ----------
 
diff --git a/doc/src/Howto_spins.rst b/doc/src/Howto_spins.rst
index 87e30a5f6f..8ca220f596 100644
--- a/doc/src/Howto_spins.rst
+++ b/doc/src/Howto_spins.rst
@@ -30,9 +30,11 @@ can be coupled to another Langevin thermostat applied to the atoms
 using :doc:`fix langevin <fix_langevin>` in order to simulate
 thermostatted spin-lattice systems.
 
-The magnetic Gilbert damping can also be applied using :doc:`fix langevin/spin <fix_langevin_spin>`. It allows to either dissipate
-the thermal energy of the Langevin thermostat, or to perform a
-relaxation of the magnetic configuration toward an equilibrium state.
+The magnetic damping can also be applied
+using :doc:`fix langevin/spin <fix_langevin_spin>`.
+It allows to either dissipate the thermal energy of the Langevin
+thermostat, or to perform a relaxation of the magnetic configuration
+toward an equilibrium state.
 
 The command :doc:`fix setforce/spin <fix_setforce>` allows to set the
 components of the magnetic precession vectors (while erasing and
@@ -52,9 +54,11 @@ All the computed magnetic properties can be output by two main
 commands. The first one is :doc:`compute spin <compute_spin>`, that
 enables to evaluate magnetic averaged quantities, such as the total
 magnetization of the system along x, y, or z, the spin temperature, or
-the magnetic energy. The second command is :doc:`compute property/atom <compute_property_atom>`. It enables to output all the
-per atom magnetic quantities. Typically, the orientation of a given
-magnetic spin, or the magnetic force acting on this spin.
+the magnetic energy. The second command
+is :doc:`compute property/atom <compute_property_atom>`.
+It enables to output all the per atom magnetic quantities. Typically,
+the orientation of a given magnetic spin, or the magnetic force
+acting on this spin.
 
 ----------
 
diff --git a/doc/src/Howto_structured_data.rst b/doc/src/Howto_structured_data.rst
index 18a5dfd775..3fe630a120 100644
--- a/doc/src/Howto_structured_data.rst
+++ b/doc/src/Howto_structured_data.rst
@@ -43,7 +43,7 @@ JSON
      "ke": $(ke)
    }""" file current_state.json screen no
 
-.. code-block:: JSON
+.. code-block:: json
    :caption: current_state.json
 
    {
diff --git a/doc/src/Howto_tip3p.rst b/doc/src/Howto_tip3p.rst
index 7f7ddbdf2a..5571b3291a 100644
--- a/doc/src/Howto_tip3p.rst
+++ b/doc/src/Howto_tip3p.rst
@@ -49,7 +49,7 @@ details:
 | :math:`\theta` of HOH angle = 104.52\ :math:`^{\circ}`
 |
 
-Wikipedia also has a nice article on `water models <http://en.wikipedia.org/wiki/Water_model>`_.
+Wikipedia also has a nice article on `water models <https://en.wikipedia.org/wiki/Water_model>`_.
 
 ----------
 
diff --git a/doc/src/Howto_tip4p.rst b/doc/src/Howto_tip4p.rst
index 9856b8fbe7..19b811a282 100644
--- a/doc/src/Howto_tip4p.rst
+++ b/doc/src/Howto_tip4p.rst
@@ -8,18 +8,28 @@ This site M is located at a fixed distance away from the oxygen along
 the bisector of the HOH bond angle.  A bond style of *harmonic* and an
 angle style of *harmonic* or *charmm* should also be used.
 
-A TIP4P model is run with LAMMPS using either this command
+A TIP4P model is run with LAMMPS using either these commands
 for a cutoff model:
 
+* :doc:`pair_style tip4p/cut <pair_lj_cut_tip4p>`
 * :doc:`pair_style lj/cut/tip4p/cut <pair_lj_cut_tip4p>`
 
-or these two commands for a long-range model:
+or these commands for a long-range model:
 
+* :doc:`pair_style tip4p/long <pair_coul>`
 * :doc:`pair_style lj/cut/tip4p/long <pair_lj_cut_tip4p>`
+* :doc:`pair_style lj/long/tip4p/long <pair_lj_long>`
+* :doc:`pair_style tip4p/long/soft <pair_fep_soft>`
+* :doc:`pair_style lj/cut/tip4p/long/soft <pair_fep_soft>`
 * :doc:`kspace_style pppm/tip4p <kspace_style>`
+* :doc:`kspace_style pppm/disp/tip4p <kspace_style>`
 
-For both models, the bond lengths and bond angles should be held fixed
-using the :doc:`fix shake <fix_shake>` command.
+The bond lengths and bond angles should be held fixed using the
+:doc:`fix shake <fix_shake>` or :doc:`fix rattle <fix_shake>` command,
+unless a parameterization for a flexible TIP4P model is used.  The
+parameter sets listed below are all for rigid TIP4P model variants and
+thus the bond and angle force constants are not used and can be set to
+any legal value; only equilibrium length and angle are used.
 
 These are the additional parameters (in real units) to set for O and H
 atoms and the water molecule to run a rigid TIP4P model with a cutoff
@@ -87,17 +97,18 @@ solver (e.g. Ewald or PPPM in LAMMPS):
 | LJ :math:`\epsilon`, :math:`\sigma` of OH, HH = 0.0
 |
 
-Note that the when using the TIP4P pair style, the neighbor list
-cutoff for Coulomb interactions is effectively extended by a distance
-2 \* (OM distance), to account for the offset distance of the
-fictitious charges on O atoms in water molecules.  Thus it is
-typically best in an efficiency sense to use a LJ cutoff >= Coulomb
-cutoff + 2\*(OM distance), to shrink the size of the neighbor list.
-This leads to slightly larger cost for the long-range calculation, so
-you can test the trade-off for your model.  The OM distance and the LJ
-and Coulombic cutoffs are set in the :doc:`pair_style lj/cut/tip4p/long <pair_lj_cut_tip4p>` command.
+Note that the when using the TIP4P pair style, the neighbor list cutoff
+for Coulomb interactions is effectively extended by a distance 2 \* (OM
+distance), to account for the offset distance of the fictitious charges
+on O atoms in water molecules.  Thus it is typically best in an
+efficiency sense to use a LJ cutoff >= Coulomb cutoff + 2\*(OM
+distance), to shrink the size of the neighbor list.  This leads to
+slightly larger cost for the long-range calculation, so you can test the
+trade-off for your model.  The OM distance and the LJ and Coulombic
+cutoffs are set in the :doc:`pair_style lj/cut/tip4p/long
+<pair_lj_cut_tip4p>` command.
 
-Wikipedia also has a nice article on `water models <http://en.wikipedia.org/wiki/Water_model>`_.
+Wikipedia also has a nice article on `water models <https://en.wikipedia.org/wiki/Water_model>`_.
 
 ----------
 
diff --git a/doc/src/Howto_viz.rst b/doc/src/Howto_viz.rst
index 7c74aab8bf..28ecbfb838 100644
--- a/doc/src/Howto_viz.rst
+++ b/doc/src/Howto_viz.rst
@@ -17,9 +17,10 @@ formats.  See the :doc:`Tools <Tools>` page for details.
 
 A Python-based toolkit distributed by our group can read native LAMMPS
 dump files, including custom dump files with additional columns of
-user-specified atom information, and convert them to various formats
-or pipe them into visualization software directly.  See the `Pizza.py WWW site <pizza_>`_ for details.  Specifically, Pizza.py can convert
-LAMMPS dump files into PDB, XYZ, `EnSight <ensight_>`_, and VTK formats.
+user-specified atom information, and convert them to various formats or
+pipe them into visualization software directly.  See the `Pizza.py WWW
+site <pizza_>`_ for details.  Specifically, Pizza.py can convert LAMMPS
+dump files into PDB, XYZ, `EnSight <ensight_>`_, and VTK formats.
 Pizza.py can pipe LAMMPS dump files directly into the Raster3d and
 RasMol visualization programs.  Pizza.py has tools that do interactive
 3d OpenGL visualization and one that creates SVG images of dump file
diff --git a/doc/src/Install.rst b/doc/src/Install.rst
index 157bd32208..04e5333fea 100644
--- a/doc/src/Install.rst
+++ b/doc/src/Install.rst
@@ -3,10 +3,20 @@ Install LAMMPS
 
 You can download LAMMPS as an executable or as source code.
 
-With source code, you also have to :doc:`build LAMMPS <Build>`.  But you
-have more flexibility as to what features to include or exclude in the
-build.  If you plan to :doc:`modify or extend LAMMPS <Modify>`, then you
-need the source code.
+When downloading the LAMMPS source code, you also have to :doc:`build
+LAMMPS <Build>`.  But you have more flexibility as to what features to
+include or exclude in the build.  When you download and install
+pre-compiled LAMMPS executables, you are limited to install which
+version of LAMMPS is available and which features are included of these
+builds.  If you plan to :doc:`modify or extend LAMMPS <Modify>`, then
+you **must** build LAMMPS from the source code.
+
+.. note::
+
+   If you have questions about the pre-compiled LAMMPS executables, you
+   need to contact the people preparing those executables.  The LAMMPS
+   developers have no control over their choices of how they configure
+   and build their packages and when they update them.
 
 .. toctree::
    :maxdepth: 1
diff --git a/doc/src/Install_conda.rst b/doc/src/Install_conda.rst
index 972c09d7d3..8856da2600 100644
--- a/doc/src/Install_conda.rst
+++ b/doc/src/Install_conda.rst
@@ -1,24 +1,25 @@
 Download an executable for Linux or Mac via Conda
 -------------------------------------------------
 
-Binaries are available for MacOS or Linux via `Conda <conda_>`_.
+Pre-compiled LAMMPS binaries are available for macOS or Linux via the
+`Conda <conda_>`_ package management system.
 
 First, one must setup the Conda package manager on your system.  Follow the
 instructions to install `Miniconda <mini_conda_install_>`_, then create a conda
-environment (named `my-lammps-env` or whatever you prefer) for your lammps
+environment (named `my-lammps-env` or whatever you prefer) for your LAMMPS
 install:
 
 .. code-block:: bash
 
-   % conda config --add channels conda-forge
-   % conda create -n my-lammps-env
+   conda config --add channels conda-forge
+   conda create -n my-lammps-env
 
-Then, you can install lammps on your system with the following command:
+Then, you can install LAMMPS on your system with the following command:
 
 .. code-block:: bash
 
-   % conda activate my-lammps-env
-   % conda install lammps
+   conda activate my-lammps-env
+   conda install lammps
 
 The LAMMPS binary is built with the :ref:`KIM package <kim>` which
 results in Conda also installing the `kim-api` binaries when LAMMPS is
@@ -27,7 +28,7 @@ install the `openkim-models` package
 
 .. code-block:: bash
 
-   % conda install openkim-models
+   conda install openkim-models
 
 If you have problems with the installation you can post issues to
 `this link <conda_forge_lammps_>`_.
@@ -38,3 +39,10 @@ up the Conda capability.
 .. _openkim: https://openkim.org
 .. _conda: https://docs.conda.io/en/latest/index.html
 .. _mini_conda_install: https://docs.conda.io/en/latest/miniconda.html
+
+.. note::
+
+   If you have questions about these pre-compiled LAMMPS executables,
+   you need to contact the people preparing those packages.  The LAMMPS
+   developers have no control over their choices of how they configure
+   and build their packages and when they update them.
diff --git a/doc/src/Install_git.rst b/doc/src/Install_git.rst
index a0b141b0ca..99c57044e2 100644
--- a/doc/src/Install_git.rst
+++ b/doc/src/Install_git.rst
@@ -41,7 +41,7 @@ create a local copy of the LAMMPS repository with a command like:
 
 .. code-block:: bash
 
-   $ git clone -b release https://github.com/lammps/lammps.git mylammps
+   git clone -b release https://github.com/lammps/lammps.git mylammps
 
 where "mylammps" is the name of the directory you wish to create on
 your machine and "release" is one of the 3 branches listed above.
@@ -78,10 +78,10 @@ from within the "mylammps" directory:
 
 .. code-block:: bash
 
-   $ git checkout release      # not needed if you always stay in this branch
-   $ git checkout stable       # use one of these 3 checkout commands
-   $ git checkout develop      # to choose the branch to follow
-   $ git pull
+   git checkout release      # not needed if you always stay in this branch
+   git checkout stable       # use one of these 3 checkout commands
+   git checkout develop      # to choose the branch to follow
+   git pull
 
 Doing a "pull" will not change any files you have added to the LAMMPS
 directory structure.  It will also not change any existing LAMMPS
@@ -97,7 +97,7 @@ this is as follows.
 
 .. code-block:: bash
 
-   $ git checkout tagID
+   git checkout tagID
 
 Stable versions and what tagID to use for a particular stable version
 are discussed on `this page <https://www.lammps.org/bug.html#version>`_.
@@ -138,13 +138,13 @@ changed.  How to do this depends on the build system you are using.
 
       .. code-block:: bash
 
-         $ make purge             # remove any deprecated src files
-         $ make package-update    # sync package files with src files
-         $ make foo               # re-build for your machine (mpi, serial, etc)
+         make purge             # remove any deprecated src files
+         make package-update    # sync package files with src files
+         make foo               # re-build for your machine (mpi, serial, etc)
 
       to enforce consistency of the source between the src folder
       and package directories.  This is OK to do even if you don't
-      use any packages. The "make purge" command removes any deprecated
+      use any packages. The ``make purge`` command removes any deprecated
       src files if they were removed by the patch from a package
       sub-directory.
 
@@ -160,9 +160,9 @@ changed.  How to do this depends on the build system you are using.
    :class: note
 
    The servers at github.com support the "https://" access protocol for
-   anonymous, read-only access.  If you have a suitably configured GitHub
-   account, you may also use SSH protocol with the
-   URL "git@github.com:lammps/lammps.git".
+   anonymous, read-only access.  If you have a suitably configured
+   GitHub account, you may also use SSH protocol with the URL
+   "git@github.com:lammps/lammps.git".
 
 The LAMMPS GitHub project is currently managed by Axel Kohlmeyer
 (Temple U, akohlmey at gmail.com).
diff --git a/doc/src/Install_linux.rst b/doc/src/Install_linux.rst
index bc44fe3b07..2d2035d68d 100644
--- a/doc/src/Install_linux.rst
+++ b/doc/src/Install_linux.rst
@@ -3,13 +3,19 @@ Download an executable for Linux
 
 Binaries are available for different versions of Linux:
 
-| :ref:`Pre-built Ubuntu Linux executables <ubuntu>`
-| :ref:`Pre-built Fedora Linux executables <fedora>`
-| :ref:`Pre-built EPEL Linux executables (RHEL, CentOS) <epel>`
-| :ref:`Pre-built OpenSuse Linux executables <opensuse>`
-| :ref:`Gentoo Linux executable <gentoo>`
-| :ref:`Arch Linux build-script <arch>`
-|
+- :ref:`Pre-built Ubuntu Linux executables <ubuntu>`
+- :ref:`Pre-built Fedora Linux executables <fedora>`
+- :ref:`Pre-built EPEL Linux executables (RHEL, CentOS) <epel>`
+- :ref:`Pre-built OpenSuse Linux executables <opensuse>`
+- :ref:`Gentoo Linux executable <gentoo>`
+- :ref:`Arch Linux build-script <arch>`
+
+.. note::
+
+   If you have questions about these pre-compiled LAMMPS executables,
+   you need to contact the people preparing those packages.  The LAMMPS
+   developers have no control over their choices of how they configure
+   and build their packages and when they update them.
 
 ----------
 
@@ -18,86 +24,53 @@ Binaries are available for different versions of Linux:
 Pre-built Ubuntu Linux executables
 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
 
-A pre-built LAMMPS executable suitable for running on the latest
-Ubuntu Linux versions, can be downloaded as a Debian package.  This
-allows you to install LAMMPS with a single command, and stay
-up-to-date with the current stable version of LAMMPS by simply updating
-your operating system.  Please note, that the repository below offers
-two LAMMPS packages, ``lammps-daily`` and ``lammps-stable``.  The
-LAMMPS developers recommend to use the ``lammps-stable`` package for
-any production simulations.  The ``lammps-daily`` package is built
-from the LAMMPS development sources, and those versions may have known
-issues and bugs when new features are added and the software has not
-undergone full release testing.
-
-To install the appropriate personal-package archives (PPAs), do the
-following once:
-
-.. code-block:: bash
-
-   $ sudo add-apt-repository ppa:gladky-anton/lammps
-   $ sudo add-apt-repository ppa:openkim/latest
-   $ sudo apt-get update
+A pre-built LAMMPS executable suitable for running on the latest Ubuntu
+Linux versions, can be downloaded as a Debian package.  This allows you
+to install LAMMPS with a single command, and stay (mostly) up-to-date
+with the current stable version of LAMMPS by simply updating your
+operating system.
 
 To install LAMMPS do the following once:
 
 .. code-block:: bash
 
-   $ sudo apt-get install lammps-stable
+   sudo apt-get install lammps
 
-This downloads an executable named ``lmp_stable`` to your box, which
-can then be used in the usual way to run input scripts:
+This downloads an executable named ``lmp`` to your box and multiple
+packages with supporting data, examples and libraries as well as any
+missing dependencies.  This executable can then be used in the usual way
+to run input scripts:
 
 .. code-block:: bash
 
-   $ lmp_stable -in in.lj
+   lmp -in in.lj
 
-To update LAMMPS to the most current stable version, do the following:
+To update LAMMPS to the latest packaged version, do the following:
 
 .. code-block:: bash
 
-   $ sudo apt-get update
+   sudo apt-get update
 
 which will also update other packages on your system.
 
-To get a copy of the current documentation and examples:
+The ``lmp`` binary is built with the :ref:`KIM package <kim>` included,
+which results in the above command also installing the ``kim-api``
+binaries when LAMMPS is installed.  In order to use potentials from
+`openkim.org <openkim_>`_, you can also install the ``openkim-models``
+package
 
 .. code-block:: bash
 
-   $ sudo apt-get install lammps-stable-doc
-
-which will download the doc files in
-``/usr/share/doc/lammps-stable-doc/doc`` and example problems in
-``/usr/share/doc/lammps-doc/examples``.
-
-To get a copy of the current potentials files:
-
-.. code-block:: bash
-
-   $ sudo apt-get install lammps-stable-data
-
-which will download the potentials files to
-``/usr/share/lammps-stable/potentials``.  The ``lmp_stable`` binary is
-hard-coded to look for potential files in this directory (it does not
-use the ``LAMMPS_POTENTIALS`` environment variable, as described
-in :doc:`pair_coeff <pair_coeff>` command).
-
-The ``lmp_stable`` binary is built with the :ref:`KIM package <kim>` which
-results in the above command also installing the ``kim-api`` binaries when LAMMPS
-is installed.  In order to use potentials from `openkim.org <openkim_>`_, you
-can install the ``openkim-models`` package
-
-.. code-block:: bash
-
-   $ sudo apt-get install openkim-models
+   sudo apt-get install openkim-models
 
+Or use the KIM-API commands to download and install individual models.
 To un-install LAMMPS, do the following:
 
 .. code-block:: bash
 
-   $ sudo apt-get remove lammps-stable
+   sudo apt-get remove lammps
 
-Please use ``lmp_stable -help`` to see which compilation options, packages,
+Please use ``lmp -help`` to see which compilation options, packages,
 and styles are included in the binary.
 
 Thanks to Anton Gladky (gladky.anton at gmail.com) for setting up this
@@ -110,29 +83,29 @@ Ubuntu package capability.
 Pre-built Fedora Linux executables
 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
 
-Pre-built LAMMPS packages for stable releases are available
-in the Fedora Linux distribution as of version 28. The packages
-can be installed via the dnf package manager. There are 3 basic
-varieties (lammps = no MPI, lammps-mpich = MPICH MPI library,
-lammps-openmpi = OpenMPI MPI library) and for each support for
-linking to the C library interface (lammps-devel, lammps-mpich-devel,
-lammps-openmpi-devel), the header for compiling programs using
-the C library interface (lammps-headers), and the LAMMPS python
-module for Python 3. All packages can be installed at the same
-time and the name of the LAMMPS executable is ``lmp`` and ``lmp_openmpi``
-or ``lmp_mpich`` respectively.  By default, ``lmp`` will refer to the
-serial executable, unless one of the MPI environment modules is loaded
-(``module load mpi/mpich-x86_64`` or ``module load mpi/openmpi-x86_64``).
-Then the corresponding parallel LAMMPS executable can be used.
-The same mechanism applies when loading the LAMMPS python module.
+Pre-built LAMMPS packages for stable releases are available in the
+Fedora Linux distribution as of Fedora version 28. The packages can be
+installed via the dnf package manager. There are 3 basic varieties
+(lammps = no MPI, lammps-mpich = MPICH MPI library, lammps-openmpi =
+OpenMPI MPI library) and for each support for linking to the C library
+interface (lammps-devel, lammps-mpich-devel, lammps-openmpi-devel), the
+header for compiling programs using the C library interface
+(lammps-headers), and the LAMMPS python module for Python 3. All
+packages can be installed at the same time and the name of the LAMMPS
+executable is ``lmp`` and ``lmp_openmpi`` or ``lmp_mpich`` respectively.
+By default, ``lmp`` will refer to the serial executable, unless one of
+the MPI environment modules is loaded (``module load mpi/mpich-x86_64``
+or ``module load mpi/openmpi-x86_64``).  Then the corresponding parallel
+LAMMPS executable can be used.  The same mechanism applies when loading
+the LAMMPS python module.
 
 To install LAMMPS with OpenMPI and run an input ``in.lj`` with 2 CPUs do:
 
 .. code-block:: bash
 
-   $ dnf install lammps-openmpi
-   $ module load mpi/openmpi-x86_64
-   $ mpirun -np 2 lmp -in in.lj
+   dnf install lammps-openmpi
+   module load mpi/openmpi-x86_64
+   mpirun -np 2 lmp -in in.lj
 
 The ``dnf install`` command is needed only once. In case of a new LAMMPS
 stable release, ``dnf update`` will automatically update to the newer
@@ -148,7 +121,7 @@ can install the `openkim-models` package
 
 .. code-block:: bash
 
-   $ dnf install openkim-models
+   dnf install openkim-models
 
 Please use ``lmp -help`` to see which compilation options, packages,
 and styles are included in the binary.
@@ -189,14 +162,14 @@ in OpenSuse as of Leap 15.0. You can install the package with:
 
 .. code-block:: bash
 
-   $ zypper install lammps
+   zypper install lammps
 
 This includes support for OpenMPI. The name of the LAMMPS executable
 is ``lmp``. Thus to run an input in parallel on 2 CPUs you would do:
 
 .. code-block:: bash
 
-   $ mpirun -np 2 lmp -in in.lj
+   mpirun -np 2 lmp -in in.lj
 
 Please use ``lmp -help`` to see which compilation options, packages,
 and styles are included in the binary.
@@ -208,7 +181,7 @@ can install the `openkim-models` package
 
 .. code-block:: bash
 
-   $ zypper install openkim-models
+   zypper install openkim-models
 
 Thanks to Christoph Junghans (LANL) for making LAMMPS available in OpenSuse.
 
@@ -224,7 +197,7 @@ typing:
 
 .. code-block:: bash
 
-   % emerge --ask lammps
+   emerge --ask lammps
 
 Note that in Gentoo the LAMMPS source is downloaded and the package is
 built on the your machine.
@@ -233,7 +206,7 @@ Certain LAMMPS packages can be enable via USE flags, type
 
 .. code-block:: bash
 
-   % equery uses lammps
+   equery uses lammps
 
 for details.
 
@@ -256,10 +229,10 @@ any of the above names in-place of lammps.
 
 .. code-block:: bash
 
-   $ git clone https://aur.archlinux.org/lammps.git
-   $ cd lammps
-   $ makepkg -s
-   $ makepkg -i
+   git clone https://aur.archlinux.org/lammps.git
+   cd lammps
+   makepkg -s
+   makepkg -i
 
 To update, you may repeat the above, or change into the cloned directory,
 and execute the following, after which, if there are any changes, you may
@@ -267,9 +240,16 @@ use makepkg as above.
 
 .. code-block:: bash
 
-   $ git pull
+   git pull
 
 Alternatively, you may use an AUR helper to install these packages.
 
 Note that the AUR provides build-scripts that download the source and
 the build the package on your machine.
+
+.. note::
+
+   It looks like the Arch Linux AUR repository build scripts for LAMMPS
+   have not been updated since the 29 October 2020 version.  You may want
+   to consider installing a more current version of LAMMPS from source
+   directly.
diff --git a/doc/src/Install_mac.rst b/doc/src/Install_mac.rst
index 4bc0dcb88b..3b7be3722c 100644
--- a/doc/src/Install_mac.rst
+++ b/doc/src/Install_mac.rst
@@ -12,7 +12,7 @@ the following commands:
 
 .. code-block:: bash
 
-   % brew install lammps
+   brew install lammps
 
 This will install the executables "lammps_serial" and "lammps_mpi", as well as
 the LAMMPS "doc", "potentials", "tools", "bench", and "examples" directories.
@@ -22,7 +22,7 @@ Lennard-Jones benchmark file:
 
 .. code-block:: bash
 
-   % brew test lammps -v
+   brew test lammps -v
 
 The LAMMPS binary is built with the :ref:`KIM package <kim>` which
 results in Homebrew also installing the `kim-api` binaries when LAMMPS is
@@ -31,7 +31,7 @@ install the `openkim-models` package
 
 .. code-block:: bash
 
-   % brew install openkim-models
+   brew install openkim-models
 
 If you have problems with the installation you can post issues to
 `this link <https://github.com/Homebrew/homebrew-core/issues>`_.
diff --git a/doc/src/Install_tarball.rst b/doc/src/Install_tarball.rst
index 21727a4aeb..e17ab2bd46 100644
--- a/doc/src/Install_tarball.rst
+++ b/doc/src/Install_tarball.rst
@@ -26,7 +26,7 @@ command:
 
 .. code-block:: bash
 
-   $ tar -xzvf lammps*.tar.gz
+   tar -xzvf lammps*.tar.gz
 
 This will create a LAMMPS directory with the version date
 in its name, e.g. lammps-23Jun18.
@@ -40,7 +40,7 @@ with the following command, to create a lammps-<version> dir:
 
 .. code-block:: bash
 
-   $ unzip lammps*.zip
+   unzip lammps*.zip
 
 This version corresponds to the selected LAMMPS patch or stable
 release.
diff --git a/doc/src/Install_windows.rst b/doc/src/Install_windows.rst
index 108c03c249..fc167d7e68 100644
--- a/doc/src/Install_windows.rst
+++ b/doc/src/Install_windows.rst
@@ -6,7 +6,7 @@ Windows system can be downloaded from this site:
 
 .. parsed-literal::
 
-  `http://packages.lammps.org/windows.html <http://packages.lammps.org/windows.html>`_
+  `https://packages.lammps.org/windows.html <https://packages.lammps.org/windows.html>`_
 
 Note that each installer package has a date in its name, which
 corresponds to the LAMMPS version of the same date.  Installers for
diff --git a/doc/src/Intro_authors.rst b/doc/src/Intro_authors.rst
index a0902ccda1..b76e2486de 100644
--- a/doc/src/Intro_authors.rst
+++ b/doc/src/Intro_authors.rst
@@ -4,13 +4,13 @@ Authors of LAMMPS
 The primary LAMMPS developers are at Sandia National Labs and Temple
 University:
 
-* `Steve Plimpton <sjp_>`_, sjplimp at sandia.gov
+* `Steve Plimpton <sjp_>`_, sjplimp at gmail.com
 * Aidan Thompson, athomps at sandia.gov
 * Stan Moore, stamoor at sandia.gov
 * Axel Kohlmeyer, akohlmey at gmail.com
 * Richard Berger, richard.berger at outlook.com
 
-.. _sjp: http://www.cs.sandia.gov/~sjplimp
+.. _sjp: https://sjplimp.github.io
 .. _lws: https://www.lammps.org
 
 Past developers include Paul Crozier and Mark Stevens, both at Sandia,
diff --git a/doc/src/Intro_citing.rst b/doc/src/Intro_citing.rst
index aaf62028ae..56955cae3a 100644
--- a/doc/src/Intro_citing.rst
+++ b/doc/src/Intro_citing.rst
@@ -27,7 +27,7 @@ namely https://www.lammps.org.
 The original publication describing the parallel algorithms used in the
 initial versions of LAMMPS is:
 
-  `S. Plimpton, Fast Parallel Algorithms for Short-Range Molecular Dynamics, J Comp Phys, 117, 1-19 (1995). <http://www.sandia.gov/~sjplimp/papers/jcompphys95.pdf>`_
+  `S. Plimpton, Fast Parallel Algorithms for Short-Range Molecular Dynamics, J Comp Phys, 117, 1-19 (1995). <https://doi.org/10.1006/jcph.1995.1039>`_
 
 
 DOI for the LAMMPS source code
diff --git a/doc/src/Intro_features.rst b/doc/src/Intro_features.rst
index 2b0409b007..9344710a16 100644
--- a/doc/src/Intro_features.rst
+++ b/doc/src/Intro_features.rst
@@ -95,7 +95,7 @@ commands)
 * metal-organic framework potentials (QuickFF, MO-FF)
 * implicit solvent potentials: hydrodynamic lubrication, Debye
 * force-field compatibility with common CHARMM, AMBER, DREIDING, OPLS, GROMACS, COMPASS options
-* access to the `OpenKIM Repository <http://openkim.org>`_ of potentials via     :doc:`kim command <kim_commands>`
+* access to the `OpenKIM Repository <https://openkim.org>`_ of potentials via the :doc:`kim command <kim_commands>`
 * hybrid potentials: multiple pair, bond, angle, dihedral, improper potentials can be used in one simulation
 * overlaid potentials: superposition of multiple pair potentials (including many-body) with optional scale factor
 
@@ -205,7 +205,7 @@ Pre- and post-processing
 
 .. _pizza: https://lammps.github.io/pizza
 
-.. _python: http://www.python.org
+.. _python: https://www.python.org
 
 .. _special:
 
diff --git a/doc/src/Intro_nonfeatures.rst b/doc/src/Intro_nonfeatures.rst
index d9a977196f..b1d68c8594 100644
--- a/doc/src/Intro_nonfeatures.rst
+++ b/doc/src/Intro_nonfeatures.rst
@@ -33,7 +33,7 @@ Here are suggestions on how to perform these tasks:
   linear bead-spring polymer chains.  The moltemplate program is a true
   molecular builder that will generate complex molecular models.  See
   the :doc:`Tools <Tools>` page for details on tools packaged with
-  LAMMPS.  The `Pre/post processing page <http:/www.lammps.org/prepost.html>`_ of the LAMMPS website
+  LAMMPS.  The `Pre/post processing page <https:/www.lammps.org/prepost.html>`_ of the LAMMPS website
   describes a variety of third party tools for this task.  Furthermore,
   some LAMMPS internal commands allow to reconstruct, or selectively add
   topology information, as well as provide the option to insert molecule
@@ -80,5 +80,5 @@ Here are suggestions on how to perform these tasks:
   `Pizza.py <https://lammps.github.io/pizza>`_ which can do certain kinds of
   setup, analysis, plotting, and visualization (via OpenGL) for LAMMPS
   simulations.  It thus provides some functionality for several of the
-  above bullets.  Pizza.py is written in `Python <http://www.python.org>`_
-  and is available for download from `this page <http://www.cs.sandia.gov/~sjplimp/download.html>`_.
+  above bullets.  Pizza.py is written in `Python <https://www.python.org>`_
+  and is available for download from `this page <https://sjplimp.github.io/download.html>`_.
diff --git a/doc/src/Intro_opensource.rst b/doc/src/Intro_opensource.rst
index a1baaf5185..fba0a78189 100644
--- a/doc/src/Intro_opensource.rst
+++ b/doc/src/Intro_opensource.rst
@@ -23,9 +23,9 @@ applies to LAMMPS is in the LICENSE file included in the LAMMPS distribution.
 
 .. _lgpl: https://www.gnu.org/licenses/old-licenses/lgpl-2.1.html
 
-.. _gnuorg: http://www.gnu.org
+.. _gnuorg: https://www.gnu.org
 
-.. _opensource: http://www.opensource.org
+.. _opensource: https://www.opensource.org
 
 Here is a more specific summary of what the GPL means for LAMMPS users:
 
diff --git a/doc/src/JPG/dump.peri.2000.png b/doc/src/JPG/dump.peri.2000.png
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diff --git a/doc/src/Library.rst b/doc/src/Library.rst
index 05b652f7a7..3533c347c8 100644
--- a/doc/src/Library.rst
+++ b/doc/src/Library.rst
@@ -2,12 +2,13 @@ LAMMPS Library Interfaces
 *************************
 
 As described on the :doc:`library interface to LAMMPS <Howto_library>`
-page, LAMMPS can be built as a library (static or shared), so that
-it can be called by another code, used in a :doc:`coupled manner
+page, LAMMPS can be built as a library (static or shared), so that it
+can be called by another code, used in a :doc:`coupled manner
 <Howto_couple>` with other codes, or driven through a :doc:`Python
-script <Python_head>`.  Even the LAMMPS standalone executable is
-essentially a thin wrapper on top of the LAMMPS library, creating a
-LAMMPS instance, processing input and then existing.
+script <Python_head>`.  The LAMMPS standalone executable itself is
+essentially a thin wrapper on top of the LAMMPS library, which creates a
+LAMMPS instance, passes the input for processing to that instance, and
+then exits.
 
 Most of the APIs described below are based on C language wrapper
 functions in the files ``src/library.h`` and ``src/library.cpp``, but
@@ -87,6 +88,18 @@ run LAMMPS in serial mode.
    message retrieved <lammps_get_last_error_message>`.  We thus
    recommend enabling C++ exceptions when using the library interface,
 
+.. admonition:: Using the C library interface as a plugin
+   :class: note
+
+   Rather than including the C library directly and link to the LAMMPS
+   library at compile time, you can use the ``liblammpsplugin.h`` header
+   file and the ``liblammpsplugin.c`` C code in the
+   ``examples/COUPLE/plugin`` folder for an interface to LAMMPS that is
+   largely identical to the regular library interface, only that it will
+   load a LAMMPS shared library file at runtime.  This can be useful for
+   applications where the interface to LAMMPS would be an optional
+   feature.
+
 .. warning::
 
    No checks are made on the arguments of the function calls of the C
@@ -163,5 +176,3 @@ The following links provide some examples and references to the C++ API.
    :maxdepth: 1
 
    Cplusplus
-
-

From 8e494aa771d10534fec4170ea6952b74d1b4e74f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 11 Jan 2023 06:11:46 -0500
Subject: [PATCH 249/488] updates and bugfixes for liblammpsplugin plugin
 loader for LAMMPS shared lib

---
 examples/COUPLE/plugin/.gitignore        |   1 +
 examples/COUPLE/plugin/CMakeLists.txt    |  47 +++++++++
 examples/COUPLE/plugin/README            |  25 +++--
 examples/COUPLE/plugin/liblammpsplugin.c |  65 ++++++++++++-
 examples/COUPLE/plugin/liblammpsplugin.h | 117 +++++++++++++++++++----
 examples/COUPLE/plugin/simple.c          |  32 +++++--
 6 files changed, 246 insertions(+), 41 deletions(-)
 create mode 100644 examples/COUPLE/plugin/.gitignore
 create mode 100644 examples/COUPLE/plugin/CMakeLists.txt

diff --git a/examples/COUPLE/plugin/.gitignore b/examples/COUPLE/plugin/.gitignore
new file mode 100644
index 0000000000..796b96d1c4
--- /dev/null
+++ b/examples/COUPLE/plugin/.gitignore
@@ -0,0 +1 @@
+/build
diff --git a/examples/COUPLE/plugin/CMakeLists.txt b/examples/COUPLE/plugin/CMakeLists.txt
new file mode 100644
index 0000000000..f4064d3f65
--- /dev/null
+++ b/examples/COUPLE/plugin/CMakeLists.txt
@@ -0,0 +1,47 @@
+##########################################
+# CMake build system for coupling to the LAMMPS library
+# where the library is loaded dynamically at runtime.
+##########################################
+
+cmake_minimum_required(VERSION 3.10)
+
+# enforce out-of-source build
+if(${CMAKE_SOURCE_DIR} STREQUAL ${CMAKE_BINARY_DIR})
+  message(FATAL_ERROR "In-source builds are not allowed. You must create and use a build directory. "
+    "Please remove CMakeCache.txt and CMakeFiles first.")
+endif()
+
+project(liblammpsplugin VERSION 1.0 LANGUAGES C)
+
+# by default, install into $HOME/.local (not /usr/local),
+# so that no root access (and sudo) is needed
+if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT)
+   set(CMAKE_INSTALL_PREFIX "$ENV{HOME}/.local" CACHE PATH "Default install path" FORCE)
+endif()
+
+# ugly hacks for MSVC which by default always reports an old C++ standard in the __cplusplus macro
+# and prints lots of pointless warnings about "unsafe" functions
+if(MSVC)
+  if(CMAKE_C_COMPILER_ID STREQUAL "MSVC")
+    if(LAMMPS_EXCEPTIONS)
+      add_compile_options(/EHsc)
+    endif()
+  endif()
+  add_compile_definitions(_CRT_SECURE_NO_WARNINGS)
+endif()
+
+find_package(MPI REQUIRED)
+# do not include the (obsolete) MPI C++ bindings which makes
+# for leaner object files and avoids namespace conflicts
+set(MPI_CXX_SKIP_MPICXX TRUE)
+
+##########################
+
+add_executable(simple-plugin simple.c liblammpsplugin.c)
+target_link_libraries(simple-plugin PRIVATE MPI::MPI_C)
+target_compile_definitions(simple-plugin PRIVATE LAMMPS_LIB_MPI)
+
+# link with -ldl or equivalent for plugin loading; except on Windows
+if(NOT ${CMAKE_SYSTEM_NAME} STREQUAL "Windows")
+   target_link_libraries(simple-plugin PRIVATE ${CMAKE_DL_LIBS})
+endif()
diff --git a/examples/COUPLE/plugin/README b/examples/COUPLE/plugin/README
index bced08b6d7..beed549d3f 100644
--- a/examples/COUPLE/plugin/README
+++ b/examples/COUPLE/plugin/README
@@ -11,32 +11,39 @@ liblammpsplugin.c  is the LAMMPS library plugin loader
 You can then build the driver executable codes with a compile line
 like below.
 
-mpicc -c -O -Wall -g -I$HOME/lammps/src liblammpsplugin.c
-mpicc -c -O -Wall -g simple.c
-mpicc simple.o liblammpsplugin.o -ldl -o simpleC
+mpicc -c -O -DLAMMPS_LIB_MPI -Wall -g liblammpsplugin.c
+mpicc -c -O -DLAMMPS_LIB_MPI -Wall -g simple.c
+mpicc simple.o liblammpsplugin.o -ldl -o simple-plugin
+
+or using the provided CMake file with:
+
+mkdir build
+cd build
+cmake ../
+cmake --build .
 
 You also need to build LAMMPS as a shared library
-(see examples/COUPLE/README), e.g. 
+(see examples/COUPLE/README), e.g.
 
 cd $HOME/lammps/src
 make mode=shlib mpi
 
-or 
+or
 
 cd $HOME/lammps
 mkdir build-shared
 cd build-shared
-cmake -D BUILD_LIB=on -D BUILD_SHARED_LIBS=on ../cmake
+cmake -D BUILD_MPI=on -D BUILD_SHARED_LIBS=on ../cmake
 make
 
-You then run simpleC on a parallel machine
+You then run simple-plugin on a parallel machine
 on some number of processors Q with 3 arguments:
 
-% mpirun -np Q simpleC P in.lj $HOME/lammps/src/liblammps.so
+% mpirun -np Q simple-plugin P in.lj $HOME/lammps/src/liblammps.so
 
 or
 
-% mpirun -np Q simpleC P in.lj $HOME/lammps/build-shared/liblammps.so
+% mpirun -np Q simple-plugin P in.lj $HOME/lammps/build-shared/liblammps.so
 
 P is the number of procs you want LAMMPS to run on (must be <= Q) and
 in.lj is a LAMMPS input script and the last argument is the path to
diff --git a/examples/COUPLE/plugin/liblammpsplugin.c b/examples/COUPLE/plugin/liblammpsplugin.c
index ea2e2ab536..0b7eda7537 100644
--- a/examples/COUPLE/plugin/liblammpsplugin.c
+++ b/examples/COUPLE/plugin/liblammpsplugin.c
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
@@ -18,10 +18,29 @@
    a LAMMPS plugin to some other software.
 */
 
-#include "library.h"
 #include "liblammpsplugin.h"
-#include <stdlib.h>
+
+#if defined(_WIN32)
+
+#ifndef WIN32_LEAN_AND_MEAN
+#define WIN32_LEAN_AND_MEAN
+#endif
+
+#if defined(_WIN32_WINNT)
+#undef _WIN32_WINNT
+#endif
+
+// target Windows version is windows 7 and later
+#define _WIN32_WINNT _WIN32_WINNT_WIN7
+#define PSAPI_VERSION 2
+
+#include <windows.h>
+#else
 #include <dlfcn.h>
+#endif
+
+#include <stdlib.h>
+
 
 liblammpsplugin_t *liblammpsplugin_load(const char *lib)
 {
@@ -29,14 +48,29 @@ liblammpsplugin_t *liblammpsplugin_load(const char *lib)
   void *handle;
 
   if (lib == NULL) return NULL;
+
+#ifdef _WIN32
+  handle = (void *) LoadLibrary(lib);
+#else
   handle = dlopen(lib,RTLD_NOW|RTLD_GLOBAL);
+#endif
   if (handle == NULL) return NULL;
 
   lmp = (liblammpsplugin_t *) malloc(sizeof(liblammpsplugin_t));
   lmp->handle = handle;
 
-#define ADDSYM(symbol) lmp->symbol = dlsym(handle,"lammps_" #symbol)
+#ifdef _WIN32
+#define ADDSYM(symbol) *(void **) (&lmp->symbol) = (void *) GetProcAddress((HINSTANCE) handle, "lammps_" #symbol)
+#else
+#define ADDSYM(symbol) *(void **) (&lmp->symbol) = dlsym(handle,"lammps_" #symbol)
+#endif
+
+#if defined(LAMMPS_LIB_MPI)
   ADDSYM(open);
+#else
+  lmp->open = NULL;
+#endif
+
   ADDSYM(open_no_mpi);
   ADDSYM(open_fortran);
   ADDSYM(close);
@@ -46,6 +80,8 @@ liblammpsplugin_t *liblammpsplugin_load(const char *lib)
   ADDSYM(kokkos_finalize);
   ADDSYM(python_finalize);
 
+  ADDSYM(error);
+
   ADDSYM(file);
   ADDSYM(command);
   ADDSYM(commands_list);
@@ -70,6 +106,7 @@ liblammpsplugin_t *liblammpsplugin_load(const char *lib)
   ADDSYM(extract_compute);
   ADDSYM(extract_fix);
   ADDSYM(extract_variable);
+  ADDSYM(extract_variable_datatype);
   ADDSYM(set_variable);
 
   ADDSYM(gather_atoms);
@@ -77,8 +114,15 @@ liblammpsplugin_t *liblammpsplugin_load(const char *lib)
   ADDSYM(gather_atoms_subset);
   ADDSYM(scatter_atoms);
   ADDSYM(scatter_atoms_subset);
+
   ADDSYM(gather_bonds);
 
+  ADDSYM(gather);
+  ADDSYM(gather_concat);
+  ADDSYM(gather_subset);
+  ADDSYM(scatter);
+  ADDSYM(scatter_subset);
+
   ADDSYM(create_atoms);
 
   ADDSYM(find_pair_neighlist);
@@ -116,6 +160,9 @@ liblammpsplugin_t *liblammpsplugin_load(const char *lib)
   ADDSYM(plugin_count);
   ADDSYM(plugin_name);
 
+  ADDSYM(encode_image_flags);
+  ADDSYM(decode_image_flags);
+
   ADDSYM(set_fix_external_callback);
   ADDSYM(fix_external_get_force);
   ADDSYM(fix_external_set_energy_global);
@@ -125,6 +172,8 @@ liblammpsplugin_t *liblammpsplugin_load(const char *lib)
   ADDSYM(fix_external_set_vector_length);
   ADDSYM(fix_external_set_vector);
 
+  ADDSYM(flush_buffers);
+
   ADDSYM(free);
 
   ADDSYM(is_running);
@@ -139,6 +188,8 @@ liblammpsplugin_t *liblammpsplugin_load(const char *lib)
   lmp->has_error = NULL;
   lmp->get_last_error_message = NULL;
 #endif
+
+  ADDSYM(python_api_version);
   return lmp;
 }
 
@@ -147,7 +198,11 @@ int liblammpsplugin_release(liblammpsplugin_t *lmp)
   if (lmp == NULL) return 1;
   if (lmp->handle == NULL) return 2;
 
+#ifdef _WIN32
+  FreeLibrary((HINSTANCE) lmp->handle);
+#else
   dlclose(lmp->handle);
+#endif
   free((void *)lmp);
   return 0;
 }
diff --git a/examples/COUPLE/plugin/liblammpsplugin.h b/examples/COUPLE/plugin/liblammpsplugin.h
index 219ddb2574..eb63ca6807 100644
--- a/examples/COUPLE/plugin/liblammpsplugin.h
+++ b/examples/COUPLE/plugin/liblammpsplugin.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
@@ -28,11 +28,71 @@
 #define LAMMPS_SMALLBIG
 #endif
 
+#if defined(LAMMPS_LIB_MPI)
 #include <mpi.h>
-#if defined(LAMMPS_BIGBIG) || defined(LAMMPS_SMALLBIG)
-#include <inttypes.h>  /* for int64_t */
 #endif
 
+#if defined(LAMMPS_BIGBIG) || defined(LAMMPS_SMALLBIG)
+#include <stdint.h>  /* for int64_t */
+#endif
+
+/* The following enums must be kept in sync with the equivalent enums
+ * or constants in python/lammps/constants.py, fortran/lammps.f90,
+ * tools/swig/lammps.i, and examples/COUPLE/plugin/liblammpsplugin.h */
+
+/* Data type constants for extracting data from atoms, computes and fixes */
+
+enum _LMP_DATATYPE_CONST {
+  LAMMPS_INT = 0,       /*!< 32-bit integer (array) */
+  LAMMPS_INT_2D = 1,    /*!< two-dimensional 32-bit integer array */
+  LAMMPS_DOUBLE = 2,    /*!< 64-bit double (array) */
+  LAMMPS_DOUBLE_2D = 3, /*!< two-dimensional 64-bit double array */
+  LAMMPS_INT64 = 4,     /*!< 64-bit integer (array) */
+  LAMMPS_INT64_2D = 5,  /*!< two-dimensional 64-bit integer array */
+  LAMMPS_STRING = 6     /*!< C-String */
+};
+
+/* Style constants for extracting data from computes and fixes. */
+
+enum _LMP_STYLE_CONST {
+  LMP_STYLE_GLOBAL = 0, /*!< return global data */
+  LMP_STYLE_ATOM = 1,   /*!< return per-atom data */
+  LMP_STYLE_LOCAL = 2   /*!< return local data */
+};
+
+/* Type and size constants for extracting data from computes and fixes. */
+
+enum _LMP_TYPE_CONST {
+  LMP_TYPE_SCALAR = 0, /*!< return scalar */
+  LMP_TYPE_VECTOR = 1, /*!< return vector */
+  LMP_TYPE_ARRAY = 2,  /*!< return array */
+  LMP_SIZE_VECTOR = 3, /*!< return length of vector */
+  LMP_SIZE_ROWS = 4,   /*!< return number of rows */
+  LMP_SIZE_COLS = 5    /*!< return number of columns */
+};
+
+/* Error codes to select the suitable function in the Error class */
+
+enum _LMP_ERROR_CONST {
+  LMP_ERROR_WARNING = 0, /*!< call Error::warning() */
+  LMP_ERROR_ONE = 1,     /*!< called from one MPI rank */
+  LMP_ERROR_ALL = 2,     /*!< called from all MPI ranks */
+  LMP_ERROR_WORLD = 4,   /*!< error on Comm::world */
+  LMP_ERROR_UNIVERSE = 8 /*!< error on Comm::universe */
+};
+
+/** Variable style constants for extracting data from variables.
+ *
+ * Must be kept in sync with the equivalent constants in python/lammps/constants.py,
+ * fortran/lammps.f90, and tools/swig/lammps.i */
+
+enum _LMP_VAR_CONST {
+  LMP_VAR_EQUAL = 0,  /*!< compatible with equal-style variables */
+  LMP_VAR_ATOM = 1,   /*!< compatible with atom-style variables */
+  LMP_VAR_VECTOR = 2, /*!< compatible with vector-style variables */
+  LMP_VAR_STRING = 3  /*!< return value will be a string (catch-all) */
+};
+
 #ifdef __cplusplus
 extern "C" {
 #endif
@@ -49,7 +109,11 @@ struct _liblammpsplugin {
   int abiversion;
   int has_exceptions;
   void *handle;
+#if defined(LAMMPS_LIB_MPI)
   void *(*open)(int, char **, MPI_Comm, void **);
+#else
+  void *open;
+#endif
   void *(*open_no_mpi)(int, char **, void **);
   void *(*open_fortran)(int, char **, void **, int);
   void (*close)(void *);
@@ -59,13 +123,15 @@ struct _liblammpsplugin {
   void (*kokkos_finalize)();
   void (*python_finalize)();
 
+  void (*error)(void *, int, const char *);
+
   void (*file)(void *, char *);
   char *(*command)(void *, const char *);
   void (*commands_list)(void *, int, const char **);
   void (*commands_string)(void *, const char *);
 
   double (*get_natoms)(void *);
-  double (*get_thermo)(void *, char *);
+  double (*get_thermo)(void *, const char *);
 
   void (*extract_box)(void *, double *, double *,
                       double *, double *, double *, int *, int *);
@@ -78,12 +144,13 @@ struct _liblammpsplugin {
   int *(*extract_global_datatype)(void *, const char *);
   void *(*extract_global)(void *, const char *);
 
-  void *(*extract_atom_datatype)(void *, const char *);
+  int *(*extract_atom_datatype)(void *, const char *);
   void *(*extract_atom)(void *, const char *);
 
   void *(*extract_compute)(void *, const char *, int, int);
   void *(*extract_fix)(void *, const char *, int, int, int, int);
   void *(*extract_variable)(void *, const char *, char *);
+  int (*extract_variable_datatype)(void *, const char *);
   int (*set_variable)(void *, char *, char *);
 
   void (*gather_atoms)(void *, char *, int, int, void *);
@@ -93,22 +160,26 @@ struct _liblammpsplugin {
   void (*scatter_atoms_subset)(void *, char *, int, int, int, int *, void *);
 
   void (*gather_bonds)(void *, void *);
-  
-// lammps_create_atoms() takes tagint and imageint as args
-// ifdef insures they are compatible with rest of LAMMPS
-// caller must match to how LAMMPS library is built
+
+  void (*gather)(void *, char *, int, int, void *);
+  void (*gather_concat)(void *, char *, int, int, void *);
+  void (*gather_subset)(void *, char *, int, int, int, int *,void *);
+  void (*scatter)(void *, char *, int, int, void *);
+  void (*scatter_subset)(void *, char *, int, int, int, int *, void *);
+
+/* lammps_create_atoms() takes tagint and imageint as args
+ * the ifdef insures they are compatible with rest of LAMMPS
+ * caller must match to how LAMMPS library is built */
 
 #ifndef LAMMPS_BIGBIG
- void (*create_atoms)(void *, int, int *, int *, double *,
-                      double *, int *, int);
+ void (*create_atoms)(void *, int, int *, int *, double *, double *, int *, int);
 #else
-  void (*create_atoms)(void *, int, int64_t *, int *, double *,
-                       double *, int64_t *, int);
+  void (*create_atoms)(void *, int, int64_t *, int *, double *, double *, int64_t *, int);
 #endif
 
   int (*find_pair_neighlist)(void *, const char *, int, int, int);
   int (*find_fix_neighlist)(void *, const char *, int);
-  int (*find_compute_neighlist)(void *, char *, int);
+  int (*find_compute_neighlist)(void *, const char *, int);
   int (*neighlist_num_elements)(void *, int);
   void (*neighlist_element_neighbors)(void *, int, int, int *, int *, int **);
 
@@ -141,8 +212,16 @@ struct _liblammpsplugin {
   int (*plugin_count)();
   int (*plugin_name)(int, char *, char *, int);
 
-  void (*set_fix_external_callback)(void *, const char *, FixExternalFnPtr, void*);
-  void (*fix_external_get_force)(void *, const char *);
+#if !defined(LAMMPS_BIGBIG)
+  int (*encode_image_flags)(int, int, int);
+  void (*decode_image_flags)(int, int *);
+#else
+  int64_t (*encode_image_flags)(int, int, int);
+  void (*decode_image_flags)(int64_t, int *);
+#endif
+
+  void (*set_fix_external_callback)(void *, const char *, FixExternalFnPtr, void *);
+  double **(*fix_external_get_force)(void *, const char *);
   void (*fix_external_set_energy_global)(void *, const char *, double);
   void (*fix_external_set_energy_peratom)(void *, const char *, double *);
   void (*fix_external_set_virial_global)(void *, const char *, double *);
@@ -150,6 +229,8 @@ struct _liblammpsplugin {
   void (*fix_external_set_vector_length)(void *, const char *, int);
   void (*fix_external_set_vector)(void *, const char *, int, double);
 
+  void (*flush_buffers)(void *);
+
   void (*free)(void *);
 
   void (*is_running)(void *);
@@ -157,6 +238,8 @@ struct _liblammpsplugin {
 
   int (*has_error)(void *);
   int (*get_last_error_message)(void *, char *, int);
+
+  int (*python_api_version)();
 };
 
 typedef struct _liblammpsplugin liblammpsplugin_t;
diff --git a/examples/COUPLE/plugin/simple.c b/examples/COUPLE/plugin/simple.c
index dc3934b40c..8383584a38 100644
--- a/examples/COUPLE/plugin/simple.c
+++ b/examples/COUPLE/plugin/simple.c
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   www.cs.sandia.gov/~sjplimp/lammps.html
-   Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+   https://www.lammps.org, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
@@ -19,10 +19,16 @@
            in.lammps = LAMMPS input script
    See README for compilation instructions */
 
+#include <mpi.h>
+
 #include <stdio.h>
 #include <stdlib.h>
 #include <string.h>
-#include <mpi.h>
+
+/* define so interface to lammps_open() is available,
+   since we will run on split communicator */
+#define LAMMPS_LIB_MPI 1
+
 #include "liblammpsplugin.h"  /* this is the include for the plugin loader */
 
 int main(int narg, char **arg)
@@ -87,7 +93,13 @@ int main(int narg, char **arg)
       MPI_Abort(MPI_COMM_WORLD,1);
     }
   }
-  if (lammps == 1) lmp = plugin->open(0,NULL,comm_lammps,NULL);
+  if (lammps == 1) {
+    if (plugin->open == NULL) {
+      printf("ERROR: liblammpsmpi.c must be compiled with -DLAMMPS_LIB_MPI=1 for this program\n");
+      MPI_Abort(MPI_COMM_WORLD,2);
+    }
+    lmp = plugin->open(0,NULL,comm_lammps,NULL);
+  }
 
   while (1) {
     if (me == 0) {
@@ -112,23 +124,23 @@ int main(int narg, char **arg)
 
     int natoms = plugin->get_natoms(lmp);
     x = (double *) malloc(3*natoms*sizeof(double));
-    plugin->gather_atoms(lmp,"x",1,3,x);
+    plugin->gather_atoms(lmp,(char *)"x",1,3,x);
     v = (double *) malloc(3*natoms*sizeof(double));
-    plugin->gather_atoms(lmp,"v",1,3,v);
+    plugin->gather_atoms(lmp,(char *)"v",1,3,v);
     double epsilon = 0.1;
     x[0] += epsilon;
-    plugin->scatter_atoms(lmp,"x",1,3,x);
+    plugin->scatter_atoms(lmp,(char *)"x",1,3,x);
 
     plugin->command(lmp,"run 1");
   }
 
-  // extract force on single atom two different ways
+  /* extract force on single atom two different ways */
 
   if (lammps == 1) {
     double **f = (double **) plugin->extract_atom(lmp,"f");
     printf("Force on 1 atom via extract_atom: %g\n",f[0][0]);
 
-    double *fx = (double *) plugin->extract_variable(lmp,"fx","all");
+    double *fx = (double *) plugin->extract_variable(lmp,"fx",(char *)"all");
     printf("Force on 1 atom via extract_variable: %g\n",fx[0]);
   }
 
@@ -160,7 +172,7 @@ int main(int narg, char **arg)
   if (v) free(v);
   if (type) free(type);
 
-  // close down LAMMPS
+  /* close down LAMMPS */
 
   if (lammps == 1) {
     plugin->close(lmp);

From 16fa0331116ec085f3c04ae13b603574899c107e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 11 Jan 2023 06:40:54 -0500
Subject: [PATCH 250/488] fix issues with bundled meam/spline potentials

---
 potentials/Si.b.meam.sw.spline | 2 +-
 potentials/Si_1.meam.spline    | 2 +-
 potentials/TiO.meam.spline     | 2 +-
 3 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/potentials/Si.b.meam.sw.spline b/potentials/Si.b.meam.sw.spline
index 8affba6ab5..6e6ef2ac45 100644
--- a/potentials/Si.b.meam.sw.spline
+++ b/potentials/Si.b.meam.sw.spline
@@ -1,6 +1,6 @@
 # DATE: 2012-10-26 UNITS: metal CONTRIBUTOR: Robert Rudd, robert.rudd@llnl.gov CITATION: Balamane et al, Phys Rev B 46, 2250 (1992) COMMENT: Spline-based MEAM+SW potential for Si (F.H. Stillinger and T.A. Weber, Phys. Rev. B 31, 5262 (1985) with Balamane parameters: Balamane et al., Phys Rev B 46, 2250 (1992)).
 37
--5.511362311759948+02 0.000000000000000000e+00
+-5.511362311759948e+02 0.000000000000000000e+00
 1 0 1 0
   9.2969999999999997E-01  1.1344841447915871E+02  2.9969523122045521E+03
   1.0086299999999999E+00  7.8058660789969480E+01  1.8181346482323115E+03
diff --git a/potentials/Si_1.meam.spline b/potentials/Si_1.meam.spline
index 827b0ad59b..31268ca44b 100644
--- a/potentials/Si_1.meam.spline
+++ b/potentials/Si_1.meam.spline
@@ -1,4 +1,4 @@
-DATE: 2012-02-01 UNITS: metal CONTRIBUTOR: Alexander Stukowski, stukowski@mm.tu-darmstadt.de CITATION: Lenosky, Sadigh, Alonso, Bulatov, de la Rubia, Kim, Voter and Kress, Modell Simul Mater Sci Eng, 8, 825 (2000) COMMENT: Spline-based MEAM potential for Si. Reference: T. J. Lenosky, B. Sadigh, E. Alonso, V. V. Bulatov, T. D. de la Rubia, J. Kim, A. F. Voter, and J. D. Kress, Modell. Simul. Mater. Sci. Eng. 8, 825 (2000)
+# DATE: 2012-02-01 UNITS: metal CONTRIBUTOR: Alexander Stukowski, stukowski@mm.tu-darmstadt.de CITATION: Lenosky, Sadigh, Alonso, Bulatov, de la Rubia, Kim, Voter and Kress, Modell Simul Mater Sci Eng, 8, 825 (2000) COMMENT: Spline-based MEAM potential for Si. Reference: T. J. Lenosky, B. Sadigh, E. Alonso, V. V. Bulatov, T. D. de la Rubia, J. Kim, A. F. Voter, and J. D. Kress, Modell. Simul. Mater. Sci. Eng. 8, 825 (2000)
 10
 -4.266966781858503300e+01 0.000000000000000000e+00
 1 0 1 0
diff --git a/potentials/TiO.meam.spline b/potentials/TiO.meam.spline
index e2b2bd7a53..c41e642c79 100644
--- a/potentials/TiO.meam.spline
+++ b/potentials/TiO.meam.spline
@@ -1,4 +1,4 @@
-# Ti-O cubic spline potential where O is in the dilute limit. DATE: 2016-06-05 UNITS: metal CONTRIBUTOR: Pinchao Zhang, Dallas R. Trinkle
+# Ti-O cubic spline potential where O is in the dilute limit. UNITS: metal DATE: 2016-06-05 UNITS: metal CONTRIBUTOR: Pinchao Zhang, Dallas R. Trinkle
 meam/spline 2 Ti O
 spline3eq
 13

From 69ffe715957f4b21b629cebcb734c6adee7561b1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 11 Jan 2023 07:45:50 -0500
Subject: [PATCH 251/488] update unit tests for code corrections

---
 .../tests/atomic-pair-meam_sw_spline.yaml     | 268 +++++++++---------
 unittest/formats/test_file_operations.cpp     |   7 +-
 2 files changed, 138 insertions(+), 137 deletions(-)

diff --git a/unittest/force-styles/tests/atomic-pair-meam_sw_spline.yaml b/unittest/force-styles/tests/atomic-pair-meam_sw_spline.yaml
index 0cc9619847..2ca499b4ce 100644
--- a/unittest/force-styles/tests/atomic-pair-meam_sw_spline.yaml
+++ b/unittest/force-styles/tests/atomic-pair-meam_sw_spline.yaml
@@ -1,7 +1,7 @@
 ---
-lammps_version: 17 Feb 2022
+lammps_version: 3 Nov 2022
 tags: slow, unstable
-date_generated: Fri Mar 18 22:17:38 2022
+date_generated: Sat Dec 17 23:00:39 2022
 epsilon: 5e-13
 skip_tests:
 prerequisites: ! |
@@ -26,142 +26,142 @@ pair_coeff: ! |
   * * Si.b.meam.sw.spline Si
 extract: ! ""
 natoms: 64
-init_vdwl: -110.4685773088353
+init_vdwl: -110.45990817806636
 init_coul: 0
 init_stress: ! |2-
-   2.0342092779841650e+02  2.9353890615210491e+02  1.9138584169384231e+02 -1.3797329301045073e+02  6.0306018863011829e+01  1.2377595362950453e+02
+   2.0350171190213450e+02  2.9342452017616694e+02  1.9128146785117693e+02 -1.3797012820305963e+02  6.0431847076778510e+01  1.2362227514422503e+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: -111.22630929183559
+    1 -1.3233811198083473e+01 -1.2736070572233329e+01 -8.4808707273035289e+00
+    2  4.9498356454890757e-01 -4.8711993070333719e+00  1.9841883858153286e+00
+    3 -2.2604015964092734e+00 -2.3773175064717433e+00 -4.7907074442860882e+00
+    4  1.3198495667301660e+01 -1.3577359962998221e+01  1.6135900269928786e+01
+    5  1.3902572533362436e+01  1.1756686047828252e+01  1.8280830704653489e+01
+    6  6.8901544498669205e+00  5.2819569465710137e-01 -7.8675970607736578e-01
+    7  4.3858481944382739e+01 -4.8974286475602334e+01 -4.6231366131073685e+01
+    8 -3.1836179677528631e-01  3.0883878491155285e+00 -5.1097051698112885e+00
+    9 -2.7908095248034255e+00  7.7050989788849229e+00  3.2330987076748587e+00
+   10 -5.7249961606595763e+00 -2.2680837690646087e+00 -1.2452112047906680e-01
+   11 -1.9879292365572312e+00 -5.8832851574163936e-01  2.0392314498102331e+00
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+   13  2.8830274358395283e+00 -5.0376820012332697e+00 -4.5641116436844307e+00
+   14 -3.5641260564338506e-01  3.3317009680357290e+00  1.5520274033544506e+00
+   15  3.0195672387262178e+00 -1.1370114571140135e+00  1.9231350506598899e+00
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+   18 -4.1756000744532198e+00 -2.5699474404925233e+00 -4.2977874669285603e+00
+   19  3.4108454732862374e+00 -5.0213597975523943e+00  8.4390485643106246e+00
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+   55  4.1215699988090861e+00  1.8760809587661381e-03 -2.3728057583532447e+00
+   56 -6.0442668733285645e+00 -2.8689665103480944e+00 -3.0019616498966610e+00
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+   62  3.3475899298830174e+00  1.8378574063324831e+00 -7.1680310819544770e+00
+   63 -7.7783113903011145e+00  3.7799697198580851e+00  1.0295498375740173e+00
+   64  3.7356072289615092e+00 -1.3007580203154737e+01 -6.0208216221556690e+00
+run_vdwl: -111.21659048600658
 run_coul: 0
 run_stress: ! |2-
-   2.0268172075658492e+02  2.9202363331200354e+02  1.9043000043817165e+02 -1.3707745415338965e+02  6.0598083239028021e+01  1.2285776451761184e+02
+   2.0278201563362660e+02  2.9196565283353033e+02  1.9037039860821531e+02 -1.3710859201604316e+02  6.0684008748230653e+01  1.2275684393379780e+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
+    1 -1.3259978633464177e+01 -1.2785532232507787e+01 -8.5197370183469303e+00
+    2  5.0023463042634919e-01 -4.8629839983894687e+00  1.9764645477639764e+00
+    3 -2.2677340380111897e+00 -2.3823801306646986e+00 -4.7863622705188522e+00
+    4  1.3113537844730940e+01 -1.3489403159697542e+01  1.6007877153189018e+01
+    5  1.3949863862840170e+01  1.1802451909716837e+01  1.8335098219605719e+01
+    6  6.8700137988599668e+00  5.4631770212153274e-01 -7.7578735563235379e-01
+    7  4.3213280095662221e+01 -4.8106538159631121e+01 -4.5410788094546071e+01
+    8 -3.1267225367424112e-01  3.0619466622486655e+00 -5.0916205207462077e+00
+    9 -2.7680066583528302e+00  7.7108162463904755e+00  3.2031999239646542e+00
+   10 -5.7499735539633026e+00 -2.2513084672141246e+00 -1.4961584089763580e-01
+   11 -1.9770454420993797e+00 -6.0859742805741157e-01  2.0310692906086936e+00
+   12  6.9143079821127973e-01  1.5362150155123482e+00  1.9105459280617763e+00
+   13  2.8821252136741036e+00 -5.0412776050744181e+00 -4.5774869468556183e+00
+   14 -3.4026558408257607e-01  3.3455465711167331e+00  1.5416272679877727e+00
+   15  3.0117991067172944e+00 -1.1326582425675449e+00  1.9346920772805363e+00
+   16 -6.7251346010776007e+00  5.3239161230086847e+00 -5.2704570632624401e+00
+   17  7.4914438512526793e+00 -7.8091780190082964e+00  8.7060720123349302e+00
+   18 -4.1485327457855297e+00 -2.5358989211851095e+00 -4.2715522677312627e+00
+   19  3.3928960221345994e+00 -5.0018476549734761e+00  8.4079123008469772e+00
+   20 -9.9897044942485440e+00 -3.3300920928189734e+00 -4.6643377700872879e+00
+   21 -6.1850637798823778e+00  3.3654986361588097e+00 -4.8255986905167108e+00
+   22  3.6983153288358510e+00  3.1864500918260981e+00 -7.4235257572708291e-01
+   23 -2.5750009268475167e+00 -4.3029075498683502e+00 -7.5353156249093223e+00
+   24  4.5118949699368471e+00  3.6640567458950368e+00  1.0808635558626152e+01
+   25 -1.9905849555362187e-01 -4.2464960192430805e+00 -5.5938409330784700e-02
+   26 -1.0041301344608495e+00  1.8728517721776416e+00 -6.4399614508944172e+00
+   27 -1.1363431093220604e+00 -5.5049477291890847e+00 -2.4416492572214263e-01
+   28  8.1582963607510059e+00 -2.0697006063972636e+00  1.7453001192115123e+00
+   29 -2.2213122145063657e+00 -8.2219125373579560e-02  1.8569043649968835e+00
+   30 -1.2751938662307330e+01  2.4793741244844590e+01 -2.1237214938305609e+01
+   31  1.0972168292596997e+01 -4.5588412158547982e+00 -4.7869954899032807e+00
+   32  1.0250061092808203e+00 -1.4743612117243319e+00 -3.5284730537005391e+00
+   33  5.4538221253924690e-01  7.8615914789139492e+00 -2.6331013470806925e+00
+   34  5.2486931547333640e+01 -2.1884004475548586e+01  2.1893968170317077e+01
+   35  7.7239787887230649e-01 -2.4828673998703619e+00  6.0353547166087589e+00
+   36 -4.1530101704334513e+01  5.3296493449945032e+01  4.8304727868612716e+01
+   37 -1.1456741162176780e+00 -1.2960801714813199e+00 -6.8000652143556461e+00
+   38 -1.1227445979412337e+01  1.6529461582816090e+01 -1.6889583696345390e+01
+   39 -9.1938960561536964e-01  1.9471112176329801e+00 -3.2198804999037716e+00
+   40  7.4088379908548809e+00 -3.8614320146440100e+01 -9.3570332534589102e+00
+   41 -3.0229506499150802e+00 -6.2342994850422304e+00 -1.1833145756819462e+01
+   42 -1.0336604197023160e+01  6.6353075485251711e+00  7.5167730258326477e+00
+   43 -1.1637778195494137e+01  6.9695856271463370e+00  5.4370328998343123e+00
+   44  6.0904485274855276e+00 -4.1975820947018798e+00  4.5054170467968211e+00
+   45  1.6031254396705599e+01 -2.1392555102605630e+00 -2.7076873780982331e+00
+   46  3.5948075218533067e+00  5.9275221219429692e+00  6.1074811717880166e+00
+   47 -2.6391206054786429e+00  4.7863663883409071e+00 -1.3072309977813386e+00
+   48 -5.5594403994418371e+01  2.5217546159882438e+01 -2.0385639375558931e+01
+   49 -3.2526134666777224e+00  1.7194495192628758e+00  4.8130021607449294e+00
+   50 -2.1892633687672998e+01 -2.7457506105212300e+01 -2.4242705118718845e+01
+   51 -1.0569276795989660e+01  3.7586501103592596e+01  7.9864439631038282e+00
+   52 -2.8044621735529511e+00  4.1696365367253403e+00  9.5523111890623920e+00
+   53  3.5287596696315706e+00 -3.3421549912652146e+00 -6.5745990319567866e+00
+   54  3.1278267281173559e+01  2.9390812532904047e+01  2.0179362941646520e+01
+   55  4.1204297618690076e+00  1.7031306830161741e-02 -2.3522777301755653e+00
+   56 -6.0369254287992504e+00 -2.8871794964247837e+00 -2.9896043766168501e+00
+   57  2.1307520645435751e+00 -1.2434173268184785e+00  4.8929341792886945e+00
+   58 -9.7168295235679079e+00  7.3811310401646226e+00  1.0719299024637088e+01
+   59 -3.8916657289633636e+00 -1.5800001191446256e+00 -4.1928629000664497e+00
+   60  6.6397803880477504e+00 -1.4048535326399252e+01  2.9634022422542763e+01
+   61  1.2482748007630276e+01 -1.3384249682560251e+01 -5.4994015730404975e+00
+   62  3.3195599047315758e+00  1.8799804853587909e+00 -7.1649193418076056e+00
+   63 -7.7828598440066212e+00  3.8094125465752326e+00  1.0129155683781550e+00
+   64  3.6999675855963172e+00 -1.2966127466966569e+01 -5.9929472142538129e+00
 ...
diff --git a/unittest/formats/test_file_operations.cpp b/unittest/formats/test_file_operations.cpp
index 48d043b824..b5fd6af7d5 100644
--- a/unittest/formats/test_file_operations.cpp
+++ b/unittest/formats/test_file_operations.cpp
@@ -245,16 +245,17 @@ TEST_F(FileOperationsTest, logmesg)
     command("log test_logmesg.log");
     utils::logmesg(lmp, "two\n");
     utils::logmesg(lmp, "three={}\n", 3);
-    utils::logmesg(lmp, "four {}\n");
+    utils::logmesg(lmp, "four {} {}\n", 4);
     utils::logmesg(lmp, "five\n", 5);
+    utils::logmesg(lmp, "six {}\n");
     command("log none");
     std::string out = END_CAPTURE_OUTPUT();
     memset(buf, 0, 64);
     FILE *fp = fopen("test_logmesg.log", "r");
     fread(buf, 1, 64, fp);
     fclose(fp);
-    ASSERT_THAT(out, StrEq("one\ntwo\nthree=3\nargument not found\nfive\n"));
-    ASSERT_THAT(buf, StrEq("two\nthree=3\nargument not found\nfive\n"));
+    ASSERT_THAT(out, StrEq("one\ntwo\nthree=3\nargument not found\nfive\nsix {}\n"));
+    ASSERT_THAT(buf, StrEq("two\nthree=3\nargument not found\nfive\nsix {}\n"));
     remove("test_logmesg.log");
 }
 

From 3cee69a0778c38767b673138796aa7ecce8a71eb Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 11 Jan 2023 18:15:56 -0500
Subject: [PATCH 252/488] correct Kokkos device/arch info ouput in CMake
 summary

---
 cmake/CMakeLists.txt | 22 +++++++++++++++++++++-
 1 file changed, 21 insertions(+), 1 deletion(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index c2b59c4417..f29ff52e8a 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -896,6 +896,23 @@ if(ClangFormat_FOUND)
     WORKING_DIRECTORY ${LAMMPS_SOURCE_DIR})
 endif()
 
+# extract Kokkos compilation settings
+get_cmake_property(_allvars VARIABLES)
+foreach(_var ${_allvars})
+  if(${_var})
+    string(REGEX MATCH "Kokkos_ENABLE_(SERIAL|THREADS|OPENMP|CUDA|HIP|SYCL|OPENMPTARGET|HPX)" _match ${_var})
+    if(_match)
+      string(REGEX REPLACE "Kokkos_ENABLE_(OPENMP|SERIAL|CUDA|HIP|SYCL)" "\\1" _match ${_var})
+      list(APPEND KOKKOS_DEVICE ${_match})
+    endif()
+    string(REGEX MATCH "Kokkos_ARCH" _match ${_var})
+    if(_match)
+      string(REGEX REPLACE "Kokkos_ARCH_(.*)" "\\1" _match ${_var})
+      list(APPEND KOKKOS_ARCH ${_match})
+    endif()
+  endif()
+endforeach()
+
 get_target_property(DEFINES lammps COMPILE_DEFINITIONS)
 if(BUILD_IS_MULTI_CONFIG)
   set(LAMMPS_BUILD_TYPE "Multi-Config")
@@ -994,7 +1011,10 @@ if(PKG_GPU)
   message(STATUS "GPU precision:            ${GPU_PREC}")
 endif()
 if(PKG_KOKKOS)
-  message(STATUS "Kokkos Arch: ${KOKKOS_ARCH}")
+  message(STATUS "Kokkos Devices: ${KOKKOS_DEVICE}")
+  if(KOKKOS_ARCH)
+    message(STATUS "Kokkos Architecture: ${KOKKOS_ARCH}")
+  endif()
 endif()
 if(PKG_KSPACE)
   message(STATUS "<<< FFT settings >>>

From db6e1aa20d6164256a002d736f8a3a5cc0581d64 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 11 Jan 2023 21:21:03 -0500
Subject: [PATCH 253/488] some more documentation updates

---
 doc/src/Howto_output.rst            |  70 +++++++-------
 doc/src/Library_config.rst          |   2 +-
 doc/src/Library_properties.rst      |  32 +++----
 doc/src/Manual.rst                  |   2 +-
 doc/src/Modify_bond.rst             |  83 ++++++++++++-----
 doc/src/Modify_pair.rst             | 132 +++++++++++++++++++++-----
 doc/src/Modify_style.rst            |  21 +++--
 doc/src/Packages_details.rst        | 140 ++++++++++++++++++----------
 doc/src/Packages_list.rst           |  18 ++--
 doc/src/Python_head.rst             |  10 +-
 doc/src/Python_install.rst          |  28 +++---
 doc/src/Python_launch.rst           |  40 ++++----
 doc/src/Python_overview.rst         |  18 ++--
 doc/src/Run_basics.rst              |  31 +++---
 doc/src/Speed_gpu.rst               |  15 +--
 doc/src/Speed_intel.rst             |   4 +-
 doc/src/Speed_kokkos.rst            |  57 +++++------
 doc/src/Speed_omp.rst               |  10 +-
 doc/src/Speed_packages.rst          |  24 +----
 doc/src/Tools.rst                   |  70 ++++++++------
 doc/src/accel_styles.rst            |   2 +-
 doc/src/angle_class2.rst            |   2 +-
 doc/src/angle_gaussian.rst          |  18 ++--
 doc/src/angle_table.rst             |   7 ++
 doc/src/angle_zero.rst              |   5 +-
 doc/src/balance.rst                 |   2 +-
 doc/src/bond_gaussian.rst           |  25 ++---
 doc/src/bond_table.rst              |   7 ++
 doc/src/bond_write.rst              |  45 ++++-----
 doc/src/bond_zero.rst               |   5 +-
 doc/src/boundary.rst                |   2 +-
 doc/src/clear.rst                   |  23 ++---
 doc/src/compute_damage_atom.rst     |  14 +--
 doc/src/compute_dilatation_atom.rst |  10 +-
 doc/src/pair_table.rst              |   7 ++
 fortran/README                      |  10 +-
 fortran/lammps.f90                  |  20 ++--
 lib/awpmd/ivutils/include/erf.h     |  19 ----
 38 files changed, 620 insertions(+), 410 deletions(-)
 delete mode 100644 lib/awpmd/ivutils/include/erf.h

diff --git a/doc/src/Howto_output.rst b/doc/src/Howto_output.rst
index d17b865bbd..42523f434c 100644
--- a/doc/src/Howto_output.rst
+++ b/doc/src/Howto_output.rst
@@ -22,10 +22,11 @@ commands you specify.
 As discussed below, LAMMPS gives you a variety of ways to determine
 what quantities are computed and printed when the thermodynamics,
 dump, or fix commands listed above perform output.  Throughout this
-discussion, note that users can also :doc:`add their own computes and fixes to LAMMPS <Modify>` which can then generate values that can then be
-output with these commands.
+discussion, note that users can also :doc:`add their own computes and
+fixes to LAMMPS <Modify>` which can then generate values that can then
+be output with these commands.
 
-The following sub-sections discuss different LAMMPS command related
+The following sub-sections discuss different LAMMPS commands related
 to output and the kind of data they operate on and produce:
 
 * :ref:`Global/per-atom/local data <global>`
@@ -94,11 +95,11 @@ script references the data determines which style is meant. Example: if
 a compute provides both a global scalar and a per-atom vector, the
 former will be accessed by using ``c_ID`` in an equal-style variable,
 while the latter will be accessed by using ``c_ID`` in an atom-style
-variable.  Note that atom-style variable formulas can also access global
-scalars, but in this case it is not possible to do directly because of
-the ambiguity.  Instead, an equal-style variable can be defined which
-accesses the global scalar, and that variable used in the atom-style
-variable formula in place of ``c_ID``.
+variable.  Note that atom-style variable formulas can also access
+global scalars, but in this case it is not possible to do this
+directly because of the ambiguity.  Instead, an equal-style variable
+can be defined which accesses the global scalar, and that variable can
+be used in the atom-style variable formula in place of ``c_ID``.
 
 .. _thermo:
 
@@ -141,9 +142,10 @@ There is also a :doc:`dump custom <dump>` format where the user
 specifies what values are output with each atom.  Pre-defined atom
 attributes can be specified (id, x, fx, etc).  Three additional kinds
 of keywords can also be specified (c_ID, f_ID, v_name), where a
-:doc:`compute <compute>` or :doc:`fix <fix>` or :doc:`variable <variable>`
-provides the values to be output.  In each case, the compute, fix, or
-variable must generate per-atom values for input to the :doc:`dump custom <dump>` command.
+:doc:`compute <compute>` or :doc:`fix <fix>` or :doc:`variable
+<variable>` provides the values to be output.  In each case, the
+compute, fix, or variable must generate per-atom values for input to
+the :doc:`dump custom <dump>` command.
 
 There is also a :doc:`dump local <dump>` format where the user specifies
 what local values to output.  A pre-defined index keyword can be
@@ -160,12 +162,13 @@ Fixes that write output files
 -----------------------------
 
 Several fixes take various quantities as input and can write output
-files: :doc:`fix ave/time <fix_ave_time>`, :doc:`fix ave/chunk <fix_ave_chunk>`, :doc:`fix ave/histo <fix_ave_histo>`,
-:doc:`fix ave/correlate <fix_ave_correlate>`, and :doc:`fix print <fix_print>`.
+files: :doc:`fix ave/time <fix_ave_time>`, :doc:`fix ave/chunk
+<fix_ave_chunk>`, :doc:`fix ave/histo <fix_ave_histo>`, :doc:`fix
+ave/correlate <fix_ave_correlate>`, and :doc:`fix print <fix_print>`.
 
-The :doc:`fix ave/time <fix_ave_time>` command enables direct output to
-a file and/or time-averaging of global scalars or vectors.  The user
-specifies one or more quantities as input.  These can be global
+The :doc:`fix ave/time <fix_ave_time>` command enables direct output
+to a file and/or time-averaging of global scalars or vectors.  The
+user specifies one or more quantities as input.  These can be global
 :doc:`compute <compute>` values, global :doc:`fix <fix>` values, or
 :doc:`variables <variable>` of any style except the atom style which
 produces per-atom values.  Since a variable can refer to keywords used
@@ -184,8 +187,8 @@ atoms, e.g. individual molecules.  The per-atom quantities can be atom
 density (mass or number) or atom attributes such as position,
 velocity, force.  They can also be per-atom quantities calculated by a
 :doc:`compute <compute>`, by a :doc:`fix <fix>`, or by an atom-style
-:doc:`variable <variable>`.  The chunk-averaged output of this fix can
-also be used as input to other output commands.
+:doc:`variable <variable>`.  The chunk-averaged output of this fix is
+global and can also be used as input to other output commands.
 
 The :doc:`fix ave/histo <fix_ave_histo>` command enables direct output
 to a file of histogrammed quantities, which can be global or per-atom
@@ -202,32 +205,35 @@ written to the screen and log file or to a separate file, periodically
 during a running simulation.  The line can contain one or more
 :doc:`variable <variable>` values for any style variable except the
 vector or atom styles).  As explained above, variables themselves can
-contain references to global values generated by :doc:`thermodynamic keywords <thermo_style>`, :doc:`computes <compute>`,
-:doc:`fixes <fix>`, or other :doc:`variables <variable>`, or to per-atom
-values for a specific atom.  Thus the :doc:`fix print <fix_print>`
-command is a means to output a wide variety of quantities separate
-from normal thermodynamic or dump file output.
+contain references to global values generated by :doc:`thermodynamic
+keywords <thermo_style>`, :doc:`computes <compute>`, :doc:`fixes
+<fix>`, or other :doc:`variables <variable>`, or to per-atom values
+for a specific atom.  Thus the :doc:`fix print <fix_print>` command is
+a means to output a wide variety of quantities separate from normal
+thermodynamic or dump file output.
 
 .. _computeoutput:
 
 Computes that process output quantities
 ---------------------------------------
 
-The :doc:`compute reduce <compute_reduce>` and :doc:`compute reduce/region <compute_reduce>` commands take one or more per-atom
-or local vector quantities as inputs and "reduce" them (sum, min, max,
+The :doc:`compute reduce <compute_reduce>` and :doc:`compute
+reduce/region <compute_reduce>` commands take one or more per-atom or
+local vector quantities as inputs and "reduce" them (sum, min, max,
 ave) to scalar quantities.  These are produced as output values which
 can be used as input to other output commands.
 
-The :doc:`compute slice <compute_slice>` command take one or more global
-vector or array quantities as inputs and extracts a subset of their
-values to create a new vector or array.  These are produced as output
-values which can be used as input to other output commands.
+The :doc:`compute slice <compute_slice>` command take one or more
+global vector or array quantities as inputs and extracts a subset of
+their values to create a new vector or array.  These are produced as
+output values which can be used as input to other output commands.
 
-The :doc:`compute property/atom <compute_property_atom>` command takes a
-list of one or more pre-defined atom attributes (id, x, fx, etc) and
+The :doc:`compute property/atom <compute_property_atom>` command takes
+a list of one or more pre-defined atom attributes (id, x, fx, etc) and
 stores the values in a per-atom vector or array.  These are produced
 as output values which can be used as input to other output commands.
-The list of atom attributes is the same as for the :doc:`dump custom <dump>` command.
+The list of atom attributes is the same as for the :doc:`dump custom
+<dump>` command.
 
 The :doc:`compute property/local <compute_property_local>` command takes
 a list of one or more pre-defined local attributes (bond info, angle
diff --git a/doc/src/Library_config.rst b/doc/src/Library_config.rst
index 04b12f35de..481edcee7c 100644
--- a/doc/src/Library_config.rst
+++ b/doc/src/Library_config.rst
@@ -39,7 +39,7 @@ crashes within LAMMPS may be recovered from by enabling
 :ref:`exceptions <exceptions>`, avoiding them proactively is a safer
 approach.
 
-.. code-block:: C
+.. code-block:: c
    :caption: Example for using configuration settings functions
 
    #include "library.h"
diff --git a/doc/src/Library_properties.rst b/doc/src/Library_properties.rst
index e023c78185..0cabefb379 100644
--- a/doc/src/Library_properties.rst
+++ b/doc/src/Library_properties.rst
@@ -15,24 +15,24 @@ This section documents the following functions:
 
 --------------------
 
-The library interface allows extraction of different kinds of
-information about the active simulation instance and also
-modifications to it.  This enables combining of a LAMMPS simulation
-with other processing and simulation methods computed by the calling
-code, or by another code that is coupled to LAMMPS via the library
-interface.  In some cases the data returned is direct reference to the
-original data inside LAMMPS, cast to a void pointer.  In that case the
-data needs to be cast to a suitable pointer for the calling program to
-access it, and you may need to know the correct dimensions and
-lengths.  This also means you can directly change those value(s) from
-the calling program, e.g. to modify atom positions.  Of course, this
-should be done with care.  When accessing per-atom data, please note
-that this data is the per-processor **local** data and is indexed
-accordingly. Per-atom data can change sizes and ordering at every
-neighbor list rebuild or atom sort event as atoms migrate between
+The library interface allows the extraction of different kinds of
+information about the active simulation instance and also - in some
+cases - to apply modifications to it.  This enables combining of a
+LAMMPS simulation with other processing and simulation methods computed
+by the calling code, or by another code that is coupled to LAMMPS via
+the library interface.  In some cases the data returned is direct
+reference to the original data inside LAMMPS, cast to a void pointer.
+In that case the data needs to be cast to a suitable pointer for the
+calling program to access it, and you may need to know the correct
+dimensions and lengths.  This also means you can directly change those
+value(s) from the calling program (e.g., to modify atom positions).  Of
+course, changing values should be done with care.  When accessing per-atom
+data, please note that these data are the per-processor **local** data and are
+indexed accordingly. Per-atom data can change sizes and ordering at
+every neighbor list rebuild or atom sort event as atoms migrate between
 sub-domains and processors.
 
-.. code-block:: C
+.. code-block:: c
 
    #include "library.h"
    #include <stdio.h>
diff --git a/doc/src/Manual.rst b/doc/src/Manual.rst
index dda6bbb8b6..140873e255 100644
--- a/doc/src/Manual.rst
+++ b/doc/src/Manual.rst
@@ -42,7 +42,7 @@ descriptions of all commands included in the LAMMPS code.
 .. only:: html
 
    Once you are familiar with LAMMPS, you may want to bookmark
-   :doc:`this page <Commands_all>` since it gives quick access
+   :doc:`this page <Commands_all>` since it gives quick access to
    the documentation for all LAMMPS commands.
 
 .. _lws: https://www.lammps.org
diff --git a/doc/src/Modify_bond.rst b/doc/src/Modify_bond.rst
index 682237b8bd..58b08de81b 100644
--- a/doc/src/Modify_bond.rst
+++ b/doc/src/Modify_bond.rst
@@ -13,24 +13,65 @@ Here is a brief description of common methods you define in your
 new derived class.  See bond.h, angle.h, dihedral.h, and improper.h
 for details and specific additional methods.
 
-+-----------------------+---------------------------------------------------------------------------------------+
-| init                  | check if all coefficients are set, calls *init_style* (optional)                      |
-+-----------------------+---------------------------------------------------------------------------------------+
-| init_style            | check if style specific conditions are met (optional)                                 |
-+-----------------------+---------------------------------------------------------------------------------------+
-| compute               | compute the molecular interactions (required)                                         |
-+-----------------------+---------------------------------------------------------------------------------------+
-| settings              | apply global settings for all types (optional)                                        |
-+-----------------------+---------------------------------------------------------------------------------------+
-| coeff                 | set coefficients for one type (required)                                              |
-+-----------------------+---------------------------------------------------------------------------------------+
-| equilibrium_distance  | length of bond, used by SHAKE (required, bond only)                                   |
-+-----------------------+---------------------------------------------------------------------------------------+
-| equilibrium_angle     | opening of angle, used by SHAKE (required, angle only)                                |
-+-----------------------+---------------------------------------------------------------------------------------+
-| write & read_restart  | writes/reads coeffs to restart files (required)                                       |
-+-----------------------+---------------------------------------------------------------------------------------+
-| single                | force (bond only) and energy of a single bond or angle (required, bond or angle only) |
-+-----------------------+---------------------------------------------------------------------------------------+
-| memory_usage          | tally memory allocated by the style (optional)                                        |
-+-----------------------+---------------------------------------------------------------------------------------+
++-----------------------+---------------------------------------------------------------------+
+| Required              | "pure" methods that *must* be overridden in a derived class         |
++=======================+=====================================================================+
+| compute               | compute the molecular interactions for all listed items             |
++-----------------------+---------------------------------------------------------------------+
+| coeff                 | set coefficients for one type                                       |
++-----------------------+---------------------------------------------------------------------+
+| equilibrium_distance  | length of bond, used by SHAKE (bond styles only)                    |
++-----------------------+---------------------------------------------------------------------+
+| equilibrium_angle     | opening of angle, used by SHAKE (angle styles only)                 |
++-----------------------+---------------------------------------------------------------------+
+| write & read_restart  | writes/reads coeffs to restart files                                |
++-----------------------+---------------------------------------------------------------------+
+| single                | force/r (bond styles only) and energy of a single bond or angle     |
++-----------------------+---------------------------------------------------------------------+
+
+
++--------------------------------+----------------------------------------------------------------------+
+| Optional                       | methods that have a default or dummy implementation                  |
++================================+======================================================================+
+| init                           | check if all coefficients are set, calls init_style()                |
++--------------------------------+----------------------------------------------------------------------+
+| init_style                     | check if style specific conditions are met                           |
++--------------------------------+----------------------------------------------------------------------+
+| settings                       | apply global settings for all types                                  |
++--------------------------------+----------------------------------------------------------------------+
+| write & read_restart_settings  | writes/reads global style settings to restart files                  |
++--------------------------------+----------------------------------------------------------------------+
+| write_data                     | write corresponding Coeffs section(s) in data file                   |
++--------------------------------+----------------------------------------------------------------------+
+| memory_usage                   | tally memory allocated by the style                                  |
++--------------------------------+----------------------------------------------------------------------+
+| extract                        | provide access to internal data  (bond or angle styles only)         |
++--------------------------------+----------------------------------------------------------------------+
+| reinit                         | reset all type-based parameters, called by fix adapt (bonds only)    |
++--------------------------------+----------------------------------------------------------------------+
+| pack & unpack_forward_comm     | copy data to and from buffer in forward communication (bonds only)   |
++--------------------------------+----------------------------------------------------------------------+
+| pack & unpack_reverse_comm     | copy data to and from buffer in reverse communication (bonds only)   |
++--------------------------------+----------------------------------------------------------------------+
+
+Here is a list of flags or settings that should be set in the
+constructor of the derived class when they differ from the default
+setting.
+
++---------------------------------+------------------------------------------------------------------------------+---------+
+| Name of flag                    | Description                                                                  | default |
++=================================+==============================================================================+=========+
+| writedata                       | 1 if write_data() is implemented                                             | 1       |
++---------------------------------+------------------------------------------------------------------------------+---------+
+| single_extra                    | number of extra single values calculated (bond styles only)                  | 0       |
++---------------------------------+------------------------------------------------------------------------------+---------+
+| partial_flag                    | 1 if bond type can be set to 0 and deleted (bond styles only)                | 0       |
++---------------------------------+------------------------------------------------------------------------------+---------+
+| reinitflag                      | 1 if style has reinit() and is compatible with fix adapt                     | 1       |
++---------------------------------+------------------------------------------------------------------------------+---------+
+| comm_forward                    | size of buffer (in doubles) for forward communication  (bond styles only)    | 0       |
++---------------------------------+------------------------------------------------------------------------------+---------+
+| comm_reverse                    | size of buffer (in doubles) for reverse communication  (bond styles only)    | 0       |
++---------------------------------+------------------------------------------------------------------------------+---------+
+| comm_reverse_off                | size of buffer for reverse communication with newton off (bond styles only)  | 0       |
++---------------------------------+------------------------------------------------------------------------------+---------+
diff --git a/doc/src/Modify_pair.rst b/doc/src/Modify_pair.rst
index 6913204504..38f5ade567 100644
--- a/doc/src/Modify_pair.rst
+++ b/doc/src/Modify_pair.rst
@@ -1,35 +1,121 @@
 Pair styles
 ===========
 
-Classes that compute pairwise interactions are derived from the Pair
-class.  In LAMMPS, pairwise calculation include many-body potentials
-such as EAM or Tersoff where particles interact without a static bond
-topology.  New styles can be created to add new pair potentials to
-LAMMPS.
+Classes that compute pairwise non-bonded interactions are derived from
+the Pair class.  In LAMMPS, pairwise calculation include many-body
+potentials such as EAM, Tersoff, or ReaxFF where particles interact
+without an explicit bond topology but include interactions beyond
+pairwise non-bonded contributions.  New styles can be created to add
+support for additional pair potentials to LAMMPS.  When the
+modifications are small, sometimes it is more effective to derive from
+an existing pair style class.  This latter approach is also used by
+:doc:`Accelerator packages <Speed_packages>` where the accelerated style
+names differ from their base classes by an appended suffix.
 
-Pair_lj_cut.cpp is a simple example of a Pair class, though it
-includes some optional methods to enable its use with rRESPA.
+The file ``src/pair_lj_cut.cpp`` is an example of a Pair class with a
+very simple potential function.  It includes several optional methods to
+enable its use with :doc:`run_style respa <run_style>` and :doc:`compute
+group/group <compute_group_group>`.
 
-Here is a brief description of the class methods in pair.h:
+Here is a brief list of some the class methods in the Pair class that
+*must* be or *may* be overridden in a derived class.
 
 +---------------------------------+---------------------------------------------------------------------+
+| Required                        | "pure" methods that *must* be overridden in a derived class         |
++=================================+=====================================================================+
 | compute                         | workhorse routine that computes pairwise interactions               |
 +---------------------------------+---------------------------------------------------------------------+
-| settings                        | reads the input script line with arguments you define               |
+| settings                        | processes the arguments to the pair_style command                   |
 +---------------------------------+---------------------------------------------------------------------+
-| coeff                           | set coefficients for one i,j type pair                              |
-+---------------------------------+---------------------------------------------------------------------+
-| init_one                        | perform initialization for one i,j type pair                        |
-+---------------------------------+---------------------------------------------------------------------+
-| init_style                      | initialization specific to this pair style                          |
-+---------------------------------+---------------------------------------------------------------------+
-| write & read_restart            | write/read i,j pair coeffs to restart files                         |
-+---------------------------------+---------------------------------------------------------------------+
-| write & read_restart_settings   | write/read global settings to restart files                         |
-+---------------------------------+---------------------------------------------------------------------+
-| single                          | force/r and energy of a single pairwise interaction between 2 atoms |
-+---------------------------------+---------------------------------------------------------------------+
-| compute_inner/middle/outer      | versions of compute used by rRESPA                                  |
+| coeff                           | set coefficients for one i,j type pair, called from pair_coeff      |
 +---------------------------------+---------------------------------------------------------------------+
 
-The inner/middle/outer routines are optional.
++---------------------------------+----------------------------------------------------------------------+
+| Optional                        | methods that have a default or dummy implementation                  |
++=================================+======================================================================+
+| init_one                        | perform initialization for one i,j type pair                         |
++---------------------------------+----------------------------------------------------------------------+
+| init_style                      | style initialization: request neighbor list(s), error checks         |
++---------------------------------+----------------------------------------------------------------------+
+| init_list                       | Neighbor class callback function to pass neighbor list to pair style |
++---------------------------------+----------------------------------------------------------------------+
+| single                          | force/r and energy of a single pairwise interaction between 2 atoms  |
++---------------------------------+----------------------------------------------------------------------+
+| compute_inner/middle/outer      | versions of compute used by rRESPA                                   |
++---------------------------------+----------------------------------------------------------------------+
+| memory_usage                    | return estimated amount of memory used by the pair style             |
++---------------------------------+----------------------------------------------------------------------+
+| modify_params                   | process arguments to pair_modify command                             |
++---------------------------------+----------------------------------------------------------------------+
+| extract                         | provide access to internal scalar or per-type data like cutoffs      |
++---------------------------------+----------------------------------------------------------------------+
+| extract_peratom                 | provide access to internal per-atom data                             |
++---------------------------------+----------------------------------------------------------------------+
+| setup                           | initialization at the beginning of a run                             |
++---------------------------------+----------------------------------------------------------------------+
+| finish                          | called at the end of a run, e.g. to print                            |
++---------------------------------+----------------------------------------------------------------------+
+| write & read_restart            | write/read i,j pair coeffs to restart files                          |
++---------------------------------+----------------------------------------------------------------------+
+| write & read_restart_settings   | write/read global settings to restart files                          |
++---------------------------------+----------------------------------------------------------------------+
+| write_data                      | write Pair Coeffs section to data file                               |
++---------------------------------+----------------------------------------------------------------------+
+| write_data_all                  | write PairIJ Coeffs section to data file                             |
++---------------------------------+----------------------------------------------------------------------+
+| pack & unpack_forward_comm      | copy data to and from buffer if style uses forward communication     |
++---------------------------------+----------------------------------------------------------------------+
+| pack & unpack_reverse_comm      | copy data to and from buffer if style uses reverse communication     |
++---------------------------------+----------------------------------------------------------------------+
+| reinit                          | reset all type-based parameters, called by fix adapt for example     |
++---------------------------------+----------------------------------------------------------------------+
+| reset_dt                        | called when the time step is changed by timestep or fix reset/dt     |
++---------------------------------+----------------------------------------------------------------------+
+
+Here is a list of flags or settings that should be set in the
+constructor of the derived pair class when they differ from the default
+setting.
+
++---------------------------------+-------------------------------------------------------------+---------+
+| Name of flag                    | Description                                                 | default |
++=================================+=============================================================+=========+
+| single_enable                   | 1 if single() method is implemented, 0 if missing           | 1       |
++---------------------------------+-------------------------------------------------------------+---------+
+| respa_enable                    | 1 if pair style has compute_inner/middle/outer()            | 0       |
++---------------------------------+-------------------------------------------------------------+---------+
+| restartinfo                     | 1 if pair style writes its settings to a restart            | 1       |
++---------------------------------+-------------------------------------------------------------+---------+
+| one_coeff                       | 1 if only a pair_coeff * * command is allowed               | 0       |
++---------------------------------+-------------------------------------------------------------+---------+
+| manybody_flag                   | 1 if pair style is a manybody potential                     | 0       |
++---------------------------------+-------------------------------------------------------------+---------+
+| unit_convert_flag               | value != 0 indicates support for unit conversion            | 0       |
++---------------------------------+-------------------------------------------------------------+---------+
+| no_virial_fdotr_compute         | 1 if pair style does not call virial_fdotr_compute()        | 0       |
++---------------------------------+-------------------------------------------------------------+---------+
+| writedata                       | 1 if write_data() and write_data_all() are implemented      | 0       |
++---------------------------------+-------------------------------------------------------------+---------+
+| comm_forward                    | size of buffer (in doubles) for forward communication       | 0       |
++---------------------------------+-------------------------------------------------------------+---------+
+| comm_reverse                    | size of buffer (in doubles) for reverse communication       | 0       |
++---------------------------------+-------------------------------------------------------------+---------+
+| ghostneigh                      | 1 if cutghost is set and style uses neighbors of ghosts     | 0       |
++---------------------------------+-------------------------------------------------------------+---------+
+| finitecutflag                   | 1 if cutoff depends on diameter of atoms                    | 0       |
++---------------------------------+-------------------------------------------------------------+---------+
+| reinitflag                      | 1 if style has reinit() and is compatible with fix adapt    | 0       |
++---------------------------------+-------------------------------------------------------------+---------+
+| ewaldflag                       | 1 if compatible with kspace_style ewald                     | 0       |
++---------------------------------+-------------------------------------------------------------+---------+
+| pppmflag                        | 1 if compatible with kspace_style pppm                      | 0       |
++---------------------------------+-------------------------------------------------------------+---------+
+| msmflag                         | 1 if compatible with kspace_style msm                       | 0       |
++---------------------------------+-------------------------------------------------------------+---------+
+| dispersionflag                  | 1 if compatible with ewald/disp or pppm/disp                | 0       |
++---------------------------------+-------------------------------------------------------------+---------+
+| tip4pflag                       | 1 if compatible with kspace_style pppm/tip4p                | 0       |
++---------------------------------+-------------------------------------------------------------+---------+
+| dipoleflag                      | 1 if compatible with dipole kspace_style                    | 0       |
++---------------------------------+-------------------------------------------------------------+---------+
+| spinflag                        | 1 if compatible with spin kspace_style                      | 0       |
++---------------------------------+-------------------------------------------------------------+---------+
diff --git a/doc/src/Modify_style.rst b/doc/src/Modify_style.rst
index 2ed83ed7c6..ad2cb656d0 100644
--- a/doc/src/Modify_style.rst
+++ b/doc/src/Modify_style.rst
@@ -100,13 +100,14 @@ Documentation (strict)
 
 Contributions that add new styles or commands or augment existing ones
 must include the corresponding new or modified documentation in
-`ReStructuredText format <rst>`_ (.rst files in the ``doc/src/`` folder). The
-documentation shall be written in American English and the .rst file
-must use only ASCII characters so it can be cleanly translated to PDF
-files (via `sphinx <sphinx>`_ and PDFLaTeX).  Special characters may be included via
-embedded math expression typeset in a LaTeX subset.
+`ReStructuredText format <rst_>`_ (.rst files in the ``doc/src/``
+folder). The documentation shall be written in American English and the
+.rst file must use only ASCII characters so it can be cleanly translated
+to PDF files (via `sphinx <https://www.sphinx-doc.org>`_ and PDFLaTeX).
+Special characters may be included via embedded math expression typeset
+in a LaTeX subset.
 
-.. _rst: https://docutils.readthedocs.io/en/sphinx-docs/user/rst/quickstart.html
+.. _rst: https://www.sphinx-doc.org/en/master/usage/restructuredtext/index.html
 
 When adding new commands, they need to be integrated into the sphinx
 documentation system, and the corresponding command tables and lists
@@ -133,7 +134,7 @@ error free completion of the HTML and PDF build will be performed and
 also a spell check, a check for correct anchors and labels, and a check
 for completeness of references all styles in their corresponding tables
 and lists is run.  In case the spell check reports false positives they
-can be added to the file doc/utils/sphinx-config/false_positives.txt
+can be added to the file ``doc/utils/sphinx-config/false_positives.txt``
 
 Contributions that add or modify the library interface or "public" APIs
 from the C++ code or the Fortran module must include suitable doxygen
@@ -358,6 +359,12 @@ you are uncertain, please ask.
 
 - I/O is done via the C-style stdio library and **not** iostreams.
 
+- Do not use so-called "alternative tokens" like ``and``, ``or``,
+  ``not`` and similar, but rather use the corresponding operators
+  ``&&``, ``||``, and ``!``.  The alternative tokens are not available
+  by default on all compilers, and also we want to maintain a consistent
+  programming style.
+
 - Output to the screen and the logfile should be using the corresponding
   FILE pointers and only be done on MPI rank 0.  Use the :cpp:func:`utils::logmesg`
   convenience function where possible.
diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst
index b5d704190e..ab30b01ce1 100644
--- a/doc/src/Packages_details.rst
+++ b/doc/src/Packages_details.rst
@@ -133,6 +133,8 @@ commands to write and read data using the ADIOS library.
 
 **Authors:** Norbert Podhorszki (ORNL) from the ADIOS developer team.
 
+.. versionadded:: 28Feb2019
+
 **Install:**
 
 This package has :ref:`specific installation instructions <adios>` on the :doc:`Build extras <Build_extras>` page.
@@ -181,9 +183,10 @@ ATC package
 
 **Contents:**
 
-ATC stands for atoms-to-continuum.  This package implements a :doc:`fix atc <fix_atc>` command to either couple molecular dynamics with
-continuum finite element equations or perform on-the-fly conversion of
-atomic information to continuum fields.
+ATC stands for atoms-to-continuum.  This package implements a
+:doc:`fix atc <fix_atc>` command to either couple molecular dynamics
+with continuum finite element equations or perform on-the-fly
+conversion of atomic information to continuum fields.
 
 **Authors:** Reese Jones, Jeremy Templeton, Jon Zimmerman (Sandia).
 
@@ -242,7 +245,7 @@ the barostat as outlined in:
 
 N. J. H. Dunn and W. G. Noid, "Bottom-up coarse-grained models that
 accurately describe the structure, pressure, and compressibility of
-molecular liquids," J. Chem. Phys. 143, 243148 (2015).
+molecular liquids", J. Chem. Phys. 143, 243148 (2015).
 
 **Authors:** Nicholas J. H. Dunn and Michael R. DeLyser (The
 Pennsylvania State University)
@@ -298,6 +301,8 @@ models for mesoscale simulations of solids and fracture.  See the
 
 **Authors:** Joel T. Clemmer (Sandia National Labs)
 
+.. versionadded:: 4May2022
+
 **Supporting info:**
 
 * src/BPM filenames -> commands
@@ -328,6 +333,8 @@ and also support self-propelled particles.
 **Authors:** Sam Cameron (University of Bristol),
 Stefan Paquay (while at Brandeis University) (initial version of fix propel/self)
 
+.. versionadded:: 14May2021
+
 Example inputs are in the examples/PACKAGES/brownian folder.
 
 ----------
@@ -387,6 +394,7 @@ acids.
 * :doc:`angle_style sdk <angle_sdk>`
 * examples/PACKAGES/cgsdk
 * https://www.lammps.org/pictures.html#cg
+* https://www.spica-ff.org/
 
 ----------
 
@@ -448,22 +456,21 @@ COLVARS package
 
 **Contents:**
 
-COLVARS stands for collective variables, which can be used to
-implement various enhanced sampling methods, including Adaptive
-Biasing Force, Metadynamics, Steered MD, Umbrella Sampling and
-Restraints.  A :doc:`fix colvars <fix_colvars>` command is implemented
-which wraps a COLVARS library, which implements these methods.
-simulations.
+Colvars stands for collective variables, which can be used to implement
+various enhanced sampling methods, including Adaptive Biasing Force,
+Metadynamics, Steered MD, Umbrella Sampling and Restraints.  A :doc:`fix
+colvars <fix_colvars>` command is implemented which wraps a COLVARS
+library, which implements these methods.  simulations.
 
-**Authors:** The COLVARS library is written and maintained by
-Giacomo Fiorin (ICMS, Temple University, Philadelphia, PA, USA)
-and Jerome Henin (LISM, CNRS, Marseille, France), originally for
-the NAMD MD code, but with portability in mind.  Axel Kohlmeyer
-(Temple U) provided the interface to LAMMPS.
+**Authors:** The COLVARS library is written and maintained by Giacomo
+Fiorin (NIH, Bethesda, MD, USA) and Jerome Henin (CNRS, Paris, France),
+originally for the NAMD MD code, but with portability in mind.  Axel
+Kohlmeyer (Temple U) provided the interface to LAMMPS.
 
 **Install:**
 
-This package has :ref:`specific installation instructions <colvars>` on the :doc:`Build extras <Build_extras>` page.
+This package has :ref:`specific installation instructions <colvar>` on
+the :doc:`Build extras <Build_extras>` page.
 
 **Supporting info:**
 
@@ -472,6 +479,8 @@ This package has :ref:`specific installation instructions <colvars>` on the :doc
 * src/COLVARS/README
 * lib/colvars/README
 * :doc:`fix colvars <fix_colvars>`
+* :doc:`group2ndx <group2ndx>`
+* :doc:`ndx2group <group2ndx>`
 * examples/PACKAGES/colvars
 
 ----------
@@ -516,9 +525,10 @@ CORESHELL package
 
 Compute and pair styles that implement the adiabatic core/shell model
 for polarizability.  The pair styles augment Born, Buckingham, and
-Lennard-Jones styles with core/shell capabilities.  The :doc:`compute temp/cs <compute_temp_cs>` command calculates the temperature of a
-system with core/shell particles.  See the :doc:`Howto coreshell <Howto_coreshell>` page for an overview of how to use
-this package.
+Lennard-Jones styles with core/shell capabilities.  The :doc:`compute
+temp/cs <compute_temp_cs>` command calculates the temperature of a
+system with core/shell particles.  See the :doc:`Howto coreshell
+<Howto_coreshell>` page for an overview of how to use this package.
 
 **Author:** Hendrik Heenen (Technical U of Munich).
 
@@ -554,6 +564,8 @@ To use this package, also the :ref:`KSPACE <PKG-KSPACE>` and
 
 **Author:** Trung Nguyen and Monica Olvera de la Cruz (Northwestern U)
 
+.. versionadded:: 2Jul2021
+
 **Supporting info:**
 
 * src/DIELECTRIC: filenames -> commands
@@ -614,7 +626,7 @@ short-range or long-range interactions.
 * :doc:`pair_style lj/cut/dipole/cut <pair_dipole>`
 * :doc:`pair_style lj/cut/dipole/long <pair_dipole>`
 * :doc:`pair_style lj/long/dipole/long <pair_dipole>`
-* :doc: `angle_style dipole <angle_dipole>`
+* :doc:`angle_style dipole <angle_dipole>`
 * examples/dipole
 
 ----------
@@ -820,10 +832,12 @@ ELECTRODE package
 The ELECTRODE package allows the user to enforce a constant potential method for
 groups of atoms that interact with the remaining atoms as electrolyte.
 
-**Authors:** The ELECTRODE library is written and maintained by Ludwig
+**Authors:** The ELECTRODE package is written and maintained by Ludwig
 Ahrens-Iwers (TUHH, Hamburg, Germany), Shern Tee (UQ, Brisbane, Australia) and
 Robert Meissner (TUHH, Hamburg, Germany).
 
+.. versionadded:: 4May2022
+
 **Install:**
 
 This package has :ref:`specific installation instructions <electrode>` on the
@@ -832,6 +846,8 @@ This package has :ref:`specific installation instructions <electrode>` on the
 **Supporting info:**
 
 * :doc:`fix electrode/conp <fix_electrode_conp>`
+* :doc:`fix electrode/conq <fix_electrode_conp>`
+* :doc:`fix electrode/thermo <fix_electrode_conp>`
 
 ----------
 
@@ -892,6 +908,10 @@ EXTRA-MOLECULE package
 
 Additional bond, angle, dihedral, and improper styles that are less commonly used.
 
+**Install:**
+
+To use this package, also the :ref:`MOLECULE <PKG-MOLECULE>` package needs to be installed.
+
 **Supporting info:**
 
 * src/EXTRA-MOLECULE: filenames -> commands
@@ -922,10 +942,11 @@ FEP package
 
 **Contents:**
 
-FEP stands for free energy perturbation.  This package provides
-methods for performing FEP simulations by using a :doc:`fix adapt/fep <fix_adapt_fep>` command with soft-core pair potentials,
-which have a "soft" in their style name.  There are auxiliary tools
-for using this package in tools/fep; see its README file.
+FEP stands for free energy perturbation.  This package provides methods
+for performing FEP simulations by using a :doc:`fix adapt/fep
+<fix_adapt_fep>` command with soft-core pair potentials, which have a
+"soft" in their style name.  There are auxiliary tools for using this
+package in tools/fep; see its README file.
 
 **Author:** Agilio Padua (ENS de Lyon)
 
@@ -966,7 +987,8 @@ Kuznetsov, Vladimir Stegailov, and Vsevolod Nikolskiy (HSE University).
 
 **Install:**
 
-This package has :ref:`specific installation instructions <gpu>` on the :doc:`Build extras <Build_extras>` page.
+This package has :ref:`specific installation instructions <gpu>` on the
+:doc:`Build extras <Build_extras>` page.
 
 **Supporting info:**
 
@@ -1027,7 +1049,7 @@ H5MD is a format for molecular simulations, built on top of HDF5.
 This package implements a :doc:`dump h5md <dump_h5md>` command to output
 LAMMPS snapshots in this format.
 
-.. _HDF5: http://www.hdfgroup.org/HDF5
+.. _HDF5: https://www.hdfgroup.org/solutions/hdf5
 
 To use this package you must have the HDF5 library available on your
 system.
@@ -1319,7 +1341,8 @@ Cawkwell, Anders Niklasson, and Christian Negre.
 
 **Install:**
 
-This package has :ref:`specific installation instructions <latte>` on the :doc:`Build extras <Build_extras>` page.
+This package has :ref:`specific installation instructions <latte>` on
+the :doc:`Build extras <Build_extras>` page.
 
 **Supporting info:**
 
@@ -1364,7 +1387,7 @@ This package has :ref:`specific installation instructions <machdyn>` on the :doc
 
 * src/MACHDYN: filenames -> commands
 * src/MACHDYN/README
-* doc/PDF/MACHDYN_LAMMPS_userguide.pdf
+* `doc/PDF/MACHDYN_LAMMPS_userguide.pdf <PDF/MACHDYN_LAMMPS_userguide.pdf>`_
 * examples/PACKAGES/machdyn
 * https://www.lammps.org/movies.html#smd
 
@@ -1468,6 +1491,8 @@ workflows via the `MolSSI Driver Interface
 
 **Author:** Taylor Barnes - MolSSI, taylor.a.barnes at gmail.com
 
+.. versionadded:: 14May2021
+
 **Install:**
 
 This package has :ref:`specific installation instructions <mdi>` on
@@ -1543,6 +1568,8 @@ Maxim V. Shugaev (University of Virginia), Alexey N. Volkov (University of Alaba
 **Author of the *mesocnt* pair style:**
 Philipp Kloza (U Cambridge)
 
+.. versionadded:: 15Jun2020
+
 **Supporting info:**
 
 * src/MESONT: filenames -> commands
@@ -1633,6 +1660,8 @@ compiled on your system.
 
 **Author:** Andreas Singraber
 
+.. versionadded:: 27May2021
+
 **Install:**
 
 This package has :ref:`specific installation instructions <ml-hdnnp>` on the
@@ -1667,6 +1696,8 @@ must be installed.
 
 **Author:** Aidan Thompson (Sandia), Nicholas Lubbers (LANL).
 
+.. versionadded:: 30Jun2020
+
 **Supporting info:**
 
 * src/ML-IAP: filenames -> commands
@@ -1711,6 +1742,8 @@ Aidan Thompson^3, Gabor Csanyi^2, Christoph Ortner^4, Ralf Drautz^1.
 
  ^4: University of British Columbia, Vancouver, BC, Canada
 
+.. versionadded:: 14May2021
+
 **Install:**
 
 This package has :ref:`specific installation instructions <ml-pace>` on the
@@ -1774,6 +1807,8 @@ of a neural network.
 This package was written by Christopher Barrett
 with contributions by Doyl Dickel, Mississippi State University.
 
+.. versionadded:: 27May2021
+
 **Supporting info:**
 
 * src/ML-RANN: filenames -> commands
@@ -1897,7 +1932,7 @@ support for new file formats can be added to LAMMPS (or VMD or other
 programs that use them) without having to re-compile the application
 itself.  More information about the VMD molfile plugins can be found
 at
-`http://www.ks.uiuc.edu/Research/vmd/plugins/molfile <http://www.ks.uiuc.edu/Research/vmd/plugins/molfile>`_.
+`https://www.ks.uiuc.edu/Research/vmd/plugins/molfile <https://www.ks.uiuc.edu/Research/vmd/plugins/molfile>`_.
 
 **Author:** Axel Kohlmeyer (Temple U).
 
@@ -1988,7 +2023,7 @@ NETCDF package
 Dump styles for writing NetCDF formatted dump files.  NetCDF is a
 portable, binary, self-describing file format developed on top of
 HDF5. The file contents follow the AMBER NetCDF trajectory conventions
-(http://ambermd.org/netcdf/nctraj.xhtml), but include extensions.
+(https://ambermd.org/netcdf/nctraj.xhtml), but include extensions.
 
 To use this package you must have the NetCDF library available on your
 system.
@@ -1999,7 +2034,7 @@ tools:
 * `Ovito <ovito_>`_ (Ovito supports the AMBER convention and the extensions mentioned above)
 * `VMD <vmd-home_>`_
 
-.. _ovito: http://www.ovito.org
+.. _ovito: https://www.ovito.org
 
 .. _vmd-home: https://www.ks.uiuc.edu/Research/vmd/
 
@@ -2143,6 +2178,7 @@ Foster (UTSA).
 **Supporting info:**
 
 * src/PERI: filenames -> commands
+* :doc:`Peridynamics Howto <Howto_peri>`
 * `doc/PDF/PDLammps_overview.pdf <PDF/PDLammps_overview.pdf>`_
 * `doc/PDF/PDLammps_EPS.pdf <PDF/PDLammps_EPS.pdf>`_
 * `doc/PDF/PDLammps_VES.pdf <PDF/PDLammps_VES.pdf>`_
@@ -2207,6 +2243,8 @@ try to load the contained plugins automatically at start-up.
 
 **Authors:** Axel Kohlmeyer (Temple U)
 
+.. versionadded:: 8Apr2021
+
 **Supporting info:**
 
 * src/PLUGIN: filenames -> commands
@@ -2360,7 +2398,7 @@ A :doc:`fix qmmm <fix_qmmm>` command which allows LAMMPS to be used as
 the MM code in a QM/MM simulation.  This is currently only available
 in combination with the `Quantum ESPRESSO <espresso_>`_ package.
 
-.. _espresso: http://www.quantum-espresso.org
+.. _espresso: https://www.quantum-espresso.org
 
 To use this package you must have Quantum ESPRESSO (QE) available on
 your system and include its coupling library in the compilation and
@@ -2429,17 +2467,18 @@ REACTION package
 
 **Contents:**
 
-This package allows for complex bond topology changes (reactions)
-during a running MD simulation, when using classical force fields.
-Topology changes are defined in pre- and post-reaction molecule
-templates and can include creation and deletion of bonds, angles,
-dihedrals, impropers, atom types, bond types, angle types, dihedral
-types, improper types, and/or atomic charges. Other options currently
-available include reaction constraints (e.g. angle and Arrhenius
-constraints), deletion of reaction byproducts or other small
-molecules, and chiral-sensitive reactions.
+This package implements the REACTER protocol, which allows for complex
+bond topology changes (reactions) during a running MD simulation when
+using classical force fields. Topology changes are defined in pre- and
+post-reaction molecule templates and can include creation and deletion
+of bonds, angles, dihedrals, impropers, atom types, bond types, angle
+types, dihedral types, improper types, and/or atomic charges. Other
+options currently available include reaction constraints (e.g., angle
+and Arrhenius constraints), deletion of reaction byproducts or other
+small molecules, creation of new atoms or molecules bonded to existing
+atoms, and using LAMMPS variables for input parameters.
 
-**Author:** Jacob R. Gissinger (CU Boulder) while at NASA Langley Research Center.
+**Author:** Jacob R. Gissinger (NASA Langley Research Center).
 
 **Supporting info:**
 
@@ -2449,7 +2488,8 @@ molecules, and chiral-sensitive reactions.
 * examples/PACKAGES/reaction
 * `2017 LAMMPS Workshop <https://www.lammps.org/workshops/Aug17/pdf/gissinger.pdf>`_
 * `2019 LAMMPS Workshop <https://www.lammps.org/workshops/Aug19/talk_gissinger.pdf>`_
-* reacter.org
+* `2021 LAMMPS Workshop <https://www.lammps.org/workshops/Aug21/talk/jacob-gissinger/>`_
+* `REACTER website (reacter.org) <https://www.reacter.org/>`_
 
 ----------
 
@@ -2650,7 +2690,7 @@ Dynamics, Ernst Mach Institute, Germany).
 
 * src/SPH: filenames -> commands
 * src/SPH/README
-* doc/PDF/SPH_LAMMPS_userguide.pdf
+* `doc/PDF/SPH_LAMMPS_userguide.pdf <PDF/SPH_LAMMPS_userguide.pdf>`_
 * examples/PACKAGES/sph
 * https://www.lammps.org/movies.html#sph
 
@@ -2772,7 +2812,7 @@ collection of atoms by wrapping the `Voro++ library <voro-home_>`_.  This
 can be used to calculate the local volume or each atoms or its near
 neighbors.
 
-.. _voro-home: http://math.lbl.gov/voro++
+.. _voro-home: https://math.lbl.gov/voro++
 
 To use this package you must have the Voro++ library available on your
 system.
@@ -2806,9 +2846,9 @@ A :doc:`dump vtk <dump_vtk>` command which outputs snapshot info in the
 `VTK format <vtk_>`_, enabling visualization by `Paraview <paraview_>`_ or
 other visualization packages.
 
-.. _vtk: http://www.vtk.org
+.. _vtk: https://www.vtk.org
 
-.. _paraview: http://www.paraview.org
+.. _paraview: https://www.paraview.org
 
 To use this package you must have VTK library available on your
 system.
@@ -2845,11 +2885,13 @@ which discuss the `QuickFF <quickff_>`_ methodology.
 
 .. _vanduyfhuys2015: https://doi.org/10.1002/jcc.23877
 .. _vanduyfhuys2018: https://doi.org/10.1002/jcc.25173
-.. _quickff: http://molmod.github.io/QuickFF
+.. _quickff: https://molmod.github.io/QuickFF
 .. _yaff: https://github.com/molmod/yaff
 
 **Author:** Steven Vandenbrande.
 
+.. versionadded:: 1Feb2019
+
 **Supporting info:**
 
 * src/YAFF/README
diff --git a/doc/src/Packages_list.rst b/doc/src/Packages_list.rst
index 3cd19e6e03..85273888fe 100644
--- a/doc/src/Packages_list.rst
+++ b/doc/src/Packages_list.rst
@@ -8,10 +8,10 @@ Packages are supported by either the LAMMPS developers or the
 contributing authors and written in a syntax and style consistent with
 the rest of LAMMPS.
 
-The "Example" column is a sub-directory in the examples directory of the
-distribution which has an input script that uses the package.
+The "Examples" column is a sub-directory in the examples directory of the
+distribution which has one or more input scripts that use the package.
 E.g. "peptide" refers to the examples/peptide directory; PACKAGES/atc refers
-to the examples/PACKAGES/atc directory.  The "Library" column indicates
+to the examples/PACKAGES/atc directory.  The "Lib" column indicates
 whether an extra library is needed to build and use the package:
 
 * no  = no library
@@ -26,8 +26,8 @@ whether an extra library is needed to build and use the package:
    * - Package
      - Description
      - Doc page
-     - Example
-     - Library
+     - Examples
+     - Lib
    * - :ref:`ADIOS <PKG-ADIOS>`
      - dump output via ADIOS
      - :doc:`dump adios <dump_adios>`
@@ -89,7 +89,7 @@ whether an extra library is needed to build and use the package:
      - colloid
      - no
    * - :ref:`COLVARS <PKG-COLVARS>`
-     - collective variables library
+     - `Colvars collective variables library <https://colvars.github.io/>`_
      - :doc:`fix colvars <fix_colvars>`
      - PACKAGES/colvars
      - int
@@ -120,7 +120,7 @@ whether an extra library is needed to build and use the package:
      - no
    * - :ref:`DPD-BASIC <PKG-DPD-BASIC>`
      - basic DPD models
-     - :doc:`pair_styles dpd dpd/tstat <pair_dpd>` :doc:`dpd/ext dpd/ext/tstat <pair_dpd_ext>`
+     - :doc:`pair_styles dpd <pair_dpd>` :doc:`dpd/ext <pair_dpd_ext>`
      - PACKAGES/dpd-basic
      - no
    * - :ref:`DPD-MESO <PKG-DPD-MESO>`
@@ -369,7 +369,7 @@ whether an extra library is needed to build and use the package:
      - plugins
      - no
    * - :ref:`PLUMED <PKG-PLUMED>`
-     - :ref:`PLUMED <PLUMED>` free energy library
+     - `PLUMED free energy library <https://www.plumed.org>`_
      - :doc:`fix plumed <fix_plumed>`
      - PACKAGES/plumed
      - ext
@@ -435,7 +435,7 @@ whether an extra library is needed to build and use the package:
      - no
    * - :ref:`SMTBQ <PKG-SMTBQ>`
      - second moment tight binding potentials
-     - :doc:`pair_style smtbq <pair_smtbq>` :doc:`pair_style smatb <pair_smatb>`
+     - pair styles :doc:`smtbq <pair_smtbq>`, :doc:`smatb <pair_smatb>`
      - PACKAGES/smtbq
      - no
    * - :ref:`SPH <PKG-SPH>`
diff --git a/doc/src/Python_head.rst b/doc/src/Python_head.rst
index 3e84ed4506..3aab3a0d4b 100644
--- a/doc/src/Python_head.rst
+++ b/doc/src/Python_head.rst
@@ -18,17 +18,17 @@ together.
    Python_error
    Python_trouble
 
-If you are not familiar with `Python <http://www.python.org>`_, it is a
+If you are not familiar with `Python <https://www.python.org>`_, it is a
 powerful scripting and programming language which can do almost
 everything that compiled languages like C, C++, or Fortran can do in
 fewer lines of code. It also comes with a large collection of add-on
 modules for many purposes (either bundled or easily installed from
 Python code repositories).  The major drawback is slower execution speed
 of the script code compared to compiled programming languages.  But when
-the script code is interfaced to optimized compiled code, performance can
-be on par with a standalone executable, for as long as the scripting is
-restricted to high-level operations.  Thus Python is also convenient to
-use as a "glue" language to "drive" a program through its library
+the script code is interfaced to optimized compiled code, performance
+can be on par with a standalone executable, for as long as the scripting
+is restricted to high-level operations.  Thus Python is also convenient
+to use as a "glue" language to "drive" a program through its library
 interface, or to hook multiple pieces of software together, such as a
 simulation code and a visualization tool, or to run a coupled
 multi-scale or multi-physics model.
diff --git a/doc/src/Python_install.rst b/doc/src/Python_install.rst
index e5431a4a81..f6b0cba6e0 100644
--- a/doc/src/Python_install.rst
+++ b/doc/src/Python_install.rst
@@ -54,7 +54,7 @@ folder that the dynamic loader searches or inside of the installed
       ``-DBUILD_SHARED_LIBS=on``, ``-DLAMMPS_EXCEPTIONS=on`` and
       ``-DPKG_PYTHON=on`` (The first option is required, the other two
       are optional by recommended).  The exact file name of the shared
-      library depends on the platform (Unix/Linux, MacOS, Windows) and
+      library depends on the platform (Unix/Linux, macOS, Windows) and
       the build configuration being used.  The installation base folder
       is already set by default to the ``$HOME/.local`` directory, but
       it can be changed to a custom location defined by the
@@ -121,7 +121,7 @@ folder that the dynamic loader searches or inside of the installed
       the folder containing the LAMMPS shared library is either included
       in a path searched by the shared linker (e.g. like
       ``/usr/lib64/``) or part of the ``LD_LIBRARY_PATH`` environment
-      variable (or ``DYLD_LIBRARY_PATH`` on MacOS).  Otherwise you will
+      variable (or ``DYLD_LIBRARY_PATH`` on macOS).  Otherwise you will
       get an error when trying to create a LAMMPS object through the
       Python module.
 
@@ -130,7 +130,7 @@ folder that the dynamic loader searches or inside of the installed
          # Unix/Linux
          export LD_LIBRARY_PATH=$HOME/.local/lib:$LD_LIBRARY_PATH
 
-         # MacOS
+         # macOS
          export DYLD_LIBRARY_PATH=$HOME/.local/lib:$DYLD_LIBRARY_PATH
 
       If you plan to use the LAMMPS executable (e.g., ``lmp``), you may
@@ -214,7 +214,7 @@ folder that the dynamic loader searches or inside of the installed
 
       .. code-block:: bash
 
-         $ python install.py -p <python package> -l <shared library> [-n]
+         python install.py -p <python package> -l <shared library> [-n]
 
       * The ``-p`` flag points to the ``lammps`` Python package folder to be installed,
       * the ``-l`` flag points to the LAMMPS shared library file to be installed,
@@ -294,7 +294,7 @@ folder that the dynamic loader searches or inside of the installed
       script in a similar fashion you need to update your
       ``$HOME/.bashrc`` file to include the shared library and
       executable locations in ``LD_LIBRARY_PATH`` (or
-      ``DYLD_LIBRARY_PATH`` on MacOS) and ``PATH``, respectively.
+      ``DYLD_LIBRARY_PATH`` on macOS) and ``PATH``, respectively.
 
       For example with:
 
@@ -303,7 +303,7 @@ folder that the dynamic loader searches or inside of the installed
          # Unix/Linux
          echo 'export LD_LIBRARY_PATH=$VIRTUAL_ENV/lib:$LD_LIBRARY_PATH' >> $HOME/myenv/bin/activate
 
-         # MacOS
+         # macOS
          echo 'export DYLD_LIBRARY_PATH=$VIRTUAL_ENV/lib:$DYLD_LIBRARY_PATH' >> $HOME/myenv/bin/activate
 
    .. tab:: In place usage
@@ -313,7 +313,7 @@ folder that the dynamic loader searches or inside of the installed
       package inside the source/compilation folders. Instead of
       copying the files where they can be found, you need to set the environment
       variables ``PYTHONPATH`` (for the Python package) and
-      ``LD_LIBRARY_PATH`` (or ``DYLD_LIBRARY_PATH`` on MacOS
+      ``LD_LIBRARY_PATH`` (or ``DYLD_LIBRARY_PATH`` on macOS
 
       For Bourne shells (bash, ksh and similar) the commands are:
 
@@ -329,7 +329,7 @@ folder that the dynamic loader searches or inside of the installed
          setenv PYTHONPATH ${PYTHONPATH}:${HOME}/lammps/python
          setenv LD_LIBRARY_PATH ${LD_LIBRARY_PATH}:${HOME}/lammps/src
 
-      On MacOS you may also need to set ``DYLD_LIBRARY_PATH`` accordingly.
+      On macOS you may also need to set ``DYLD_LIBRARY_PATH`` accordingly.
       You can make those changes permanent by editing your ``$HOME/.bashrc``
       or ``$HOME/.login`` files, respectively.
 
@@ -343,7 +343,7 @@ Python interpreter, load the ``lammps`` Python module and create a
 LAMMPS instance.  This should not generate an error message and produce
 output similar to the following:
 
-   .. code-block:: bash
+   .. code-block:: console
 
       $ python
       Python 3.8.5 (default, Sep  5 2020, 10:50:12)
@@ -403,7 +403,7 @@ follows:
 
 - Via ``pip`` into a virtual environment (see above):
 
-  .. code-block:: bash
+  .. code-block:: console
 
      $ source $HOME/myenv/activate
      (myenv)$ pip install mpi4py
@@ -449,7 +449,7 @@ on a simple test script
 
 .. code-block:: bash
 
-   $ mpirun -np 4 python3 test.py
+   mpirun -np 4 python3 test.py
 
 where ``test.py`` contains the lines
 
@@ -459,11 +459,11 @@ where ``test.py`` contains the lines
    comm = MPI.COMM_WORLD
    print("Proc %d out of %d procs" % (comm.Get_rank(),comm.Get_size()))
 
-and see one line of output for each processor you run on.
+and see one line of output for each processor you run on.  Please note
+that the order of the lines is not deterministic
 
-.. code-block:: bash
+.. code-block:: console
 
-   # NOTE: the line order is not deterministic
    $ mpirun -np 4 python3 test.py
    Proc 0 out of 4 procs
    Proc 1 out of 4 procs
diff --git a/doc/src/Python_launch.rst b/doc/src/Python_launch.rst
index 500a107977..ded696ad8b 100644
--- a/doc/src/Python_launch.rst
+++ b/doc/src/Python_launch.rst
@@ -6,15 +6,15 @@ interactively from the ``bench`` directory:
 
 .. code-block:: python
 
-   >>> from lammps import lammps
-   >>> lmp = lammps()
-   >>> lmp.file("in.lj")
+   from lammps import lammps
+   lmp = lammps()
+   lmp.file("in.lj")
 
 Or put the same lines in the file ``test.py`` and run it as
 
 .. code-block:: bash
 
-   $ python3 test.py
+   python3 test.py
 
 Either way, you should see the results of running the ``in.lj`` benchmark
 on a single processor appear on the screen, the same as if you had
@@ -46,17 +46,17 @@ You can run the script in parallel as:
 
 .. code-block:: bash
 
-   $ mpirun -np 4 python3 test.py
+   mpirun -np 4 python3 test.py
 
 and you should see the same output as if you had typed
 
 .. code-block:: bash
 
-   $ mpirun -np 4 lmp_mpi -in in.lj
+   mpirun -np 4 lmp_mpi -in in.lj
 
 Note that without the mpi4py specific lines from ``test.py``
 
-.. code-block:: Python
+.. code-block:: python
 
    from lammps import lammps
    lmp = lammps()
@@ -82,9 +82,9 @@ one of several ways:
 
 .. code-block:: bash
 
-   $ python script.py
-   $ python -i script.py
-   $ ./script.py
+   python script.py
+   python -i script.py
+   ./script.py
 
 The last command requires that the first line of the script be
 something like this:
@@ -92,17 +92,23 @@ something like this:
 .. code-block:: bash
 
    #!/usr/bin/python
-   #!/usr/bin/python -i
 
-where the path points to where you have Python installed, and that you
-have made the script file executable:
+or
 
 .. code-block:: bash
 
-   $ chmod +x script.py
+   #!/usr/bin/env python
+
+where the path in the first case needs to point to where you have Python
+installed (the second option is workaround for when this may change),
+and that you have made the script file executable:
+
+.. code-block:: bash
+
+   chmod +x script.py
 
 Without the ``-i`` flag, Python will exit when the script finishes.
 With the ``-i`` flag, you will be left in the Python interpreter when
-the script finishes, so you can type subsequent commands.  As
-mentioned above, you can only run Python interactively when running
-Python on a single processor, not in parallel.
+the script finishes, so you can type subsequent commands.  As mentioned
+above, you can only run Python interactively when running Python on a
+single processor, not in parallel.
diff --git a/doc/src/Python_overview.rst b/doc/src/Python_overview.rst
index 2dfc193f8d..a13da0d512 100644
--- a/doc/src/Python_overview.rst
+++ b/doc/src/Python_overview.rst
@@ -32,7 +32,7 @@ standard Python distribution since version 2.5.  You can check which
 version of Python you have by simply typing "python" at a shell prompt.
 Below is an example output for Python version 3.8.5.
 
-.. code-block::
+.. code-block:: console
 
    $ python
    Python 3.8.5 (default, Aug 12 2020, 00:00:00)
@@ -43,12 +43,16 @@ Below is an example output for Python version 3.8.5.
 
 .. warning::
 
-   The options described in this section of the manual for using Python with
-   LAMMPS currently support either Python 2 or 3.  Specifically version 2.7 or
-   later and 3.6 or later.  Since the Python community no longer maintains Python
-   2 (see `this notice <https://www.python.org/doc/sunset-python-2/>`_), we
-   recommend use of Python 3 with LAMMPS.  While Python 2 code should continue to
-   work, that is not something we can guarantee long-term.
+   The options described in this section of the manual for using Python
+   with LAMMPS currently support either Python 2 or 3.  Specifically
+   version 2.7 or later and 3.6 or later.  Since the Python community no
+   longer maintains Python 2 (see `this notice
+   <https://www.python.org/doc/sunset-python-2/>`_), we recommend use of
+   Python 3 with LAMMPS.  While Python 2 code should continue to work,
+   that is not something we can guarantee long-term.  If you notice
+   Python code in the LAMMPS distribution that is not compatible with
+   Python 3, please contact the LAMMPS developers or submit `and issue
+   on GitHub <https://github.com/lammps/lammps/issues>`_
 
 ---------
 
diff --git a/doc/src/Run_basics.rst b/doc/src/Run_basics.rst
index 5f1211d093..02adfe038c 100644
--- a/doc/src/Run_basics.rst
+++ b/doc/src/Run_basics.rst
@@ -12,15 +12,15 @@ build LAMMPS:
 
 .. code-block:: bash
 
-   $ lmp_serial -in in.file
-   $ lmp_serial < in.file
-   $ lmp -in in.file
-   $ lmp < in.file
-   $ /path/to/lammps/src/lmp_serial -i in.file
-   $ mpirun -np 4 lmp_mpi -in in.file
-   $ mpiexec -np 4 lmp -in in.file
-   $ mpirun -np 8 /path/to/lammps/src/lmp_mpi -in in.file
-   $ mpiexec -n 6 /usr/local/bin/lmp -in in.file
+   lmp_serial -in in.file
+   lmp_serial < in.file
+   lmp -in in.file
+   lmp < in.file
+   /path/to/lammps/src/lmp_serial -i in.file
+   mpirun -np 4 lmp_mpi -in in.file
+   mpiexec -np 4 lmp -in in.file
+   mpirun -np 8 /path/to/lammps/src/lmp_mpi -in in.file
+   mpiexec -n 6 /usr/local/bin/lmp -in in.file
 
 You normally run the LAMMPS command in the directory where your input
 script is located.  That is also where output files are produced by
@@ -30,12 +30,13 @@ executable itself can be placed elsewhere.
 
 .. note::
 
-   The redirection operator "<" will not always work when running
-   in parallel with mpirun or mpiexec; for those systems the -in form is required.
+   The redirection operator "<" will not always work when running in
+   parallel with ``mpirun`` or ``mpiexec``; for those systems the -in
+   form is required.
 
 As LAMMPS runs it prints info to the screen and a logfile named
-*log.lammps*\ .  More info about output is given on the
-:doc:`screen and logfile output <Run_output>` page.
+*log.lammps*\ .  More info about output is given on the :doc:`screen and
+logfile output <Run_output>` page.
 
 If LAMMPS encounters errors in the input script or while running a
 simulation it will print an ERROR message and stop or a WARNING
@@ -77,8 +78,8 @@ variable OMP_NUM_THREADS, before you launch LAMMPS:
 
 .. code-block:: bash
 
-   $ export OMP_NUM_THREADS=2     # bash
-   $ setenv OMP_NUM_THREADS 2     # csh or tcsh
+   export OMP_NUM_THREADS=2     # bash
+   setenv OMP_NUM_THREADS 2     # csh or tcsh
 
 This can also be done via the :doc:`package <package>` command or via
 the :doc:`-pk command-line switch <Run_options>` which invokes the
diff --git a/doc/src/Speed_gpu.rst b/doc/src/Speed_gpu.rst
index 9015bff9ef..e95787ebee 100644
--- a/doc/src/Speed_gpu.rst
+++ b/doc/src/Speed_gpu.rst
@@ -39,7 +39,7 @@ toolkit software on your system (this is only tested on Linux
 and unsupported on Windows):
 
 * Check if you have an NVIDIA GPU: cat /proc/driver/nvidia/gpus/\*/information
-* Go to http://www.nvidia.com/object/cuda_get.html
+* Go to https://developer.nvidia.com/cuda-downloads
 * Install a driver and toolkit appropriate for your system (SDK is not necessary)
 * Run lammps/lib/gpu/nvc_get_devices (after building the GPU library, see below) to
   list supported devices and properties
@@ -76,10 +76,11 @@ instructions.
 
 **Run with the GPU package from the command line:**
 
-The mpirun or mpiexec command sets the total number of MPI tasks used
-by LAMMPS (one or multiple per compute node) and the number of MPI
-tasks used per node.  E.g. the mpirun command in MPICH does this via
-its -np and -ppn switches.  Ditto for OpenMPI via -np and -npernode.
+The ``mpirun`` or ``mpiexec`` command sets the total number of MPI tasks
+used by LAMMPS (one or multiple per compute node) and the number of MPI
+tasks used per node.  E.g. the ``mpirun`` command in MPICH does this via
+its ``-np`` and ``-ppn`` switches.  Ditto for OpenMPI via ``-np`` and
+``-npernode``.
 
 When using the GPU package, you cannot assign more than one GPU to a
 single MPI task.  However multiple MPI tasks can share the same GPU,
@@ -129,8 +130,8 @@ GPU package pair styles.
 
 **Or run with the GPU package by editing an input script:**
 
-The discussion above for the mpirun/mpiexec command, MPI tasks/node,
-and use of multiple MPI tasks/GPU is the same.
+The discussion above for the ``mpirun`` or ``mpiexec`` command, MPI
+tasks/node, and use of multiple MPI tasks/GPU is the same.
 
 Use the :doc:`suffix gpu <suffix>` command, or you can explicitly add an
 "gpu" suffix to individual styles in your input script, e.g.
diff --git a/doc/src/Speed_intel.rst b/doc/src/Speed_intel.rst
index 6526f836b2..e3c3fc01f7 100644
--- a/doc/src/Speed_intel.rst
+++ b/doc/src/Speed_intel.rst
@@ -536,6 +536,6 @@ supported.
 References
 """"""""""
 
-* Brown, W.M., Carrillo, J.-M.Y., Mishra, B., Gavhane, N., Thakkar, F.M., De Kraker, A.R., Yamada, M., Ang, J.A., Plimpton, S.J., "Optimizing Classical Molecular Dynamics in LAMMPS," in Intel Xeon Phi Processor High Performance Programming: Knights Landing Edition, J. Jeffers, J. Reinders, A. Sodani, Eds. Morgan Kaufmann.
-* Brown, W. M., Semin, A., Hebenstreit, M., Khvostov, S., Raman, K., Plimpton, S.J. `Increasing Molecular Dynamics Simulation Rates with an 8-Fold Increase in Electrical Power Efficiency. <http://dl.acm.org/citation.cfm?id=3014915>`_ 2016 High Performance Computing, Networking, Storage and Analysis, SC16: International Conference (pp. 82-95).
+* Brown, W.M., Carrillo, J.-M.Y., Mishra, B., Gavhane, N., Thakkar, F.M., De Kraker, A.R., Yamada, M., Ang, J.A., Plimpton, S.J., "Optimizing Classical Molecular Dynamics in LAMMPS", in Intel Xeon Phi Processor High Performance Programming: Knights Landing Edition, J. Jeffers, J. Reinders, A. Sodani, Eds. Morgan Kaufmann.
+* Brown, W. M., Semin, A., Hebenstreit, M., Khvostov, S., Raman, K., Plimpton, S.J. `Increasing Molecular Dynamics Simulation Rates with an 8-Fold Increase in Electrical Power Efficiency. <https://dl.acm.org/citation.cfm?id=3014915>`_ 2016 High Performance Computing, Networking, Storage and Analysis, SC16: International Conference (pp. 82-95).
 * Brown, W.M., Carrillo, J.-M.Y., Gavhane, N., Thakkar, F.M., Plimpton, S.J. Optimizing Legacy Molecular Dynamics Software with Directive-Based Offload. Computer Physics Communications. 2015. 195: p. 95-101.
diff --git a/doc/src/Speed_kokkos.rst b/doc/src/Speed_kokkos.rst
index 8b9b2e99af..4c0d6ae768 100644
--- a/doc/src/Speed_kokkos.rst
+++ b/doc/src/Speed_kokkos.rst
@@ -72,12 +72,12 @@ See the :ref:`Build extras <kokkos>` page for instructions.
 Running LAMMPS with the KOKKOS package
 """"""""""""""""""""""""""""""""""""""
 
-All Kokkos operations occur within the context of an individual MPI
-task running on a single node of the machine. The total number of MPI
-tasks used by LAMMPS (one or multiple per compute node) is set in the
-usual manner via the mpirun or mpiexec commands, and is independent of
-Kokkos. E.g. the mpirun command in OpenMPI does this via its -np and
--npernode switches. Ditto for MPICH via -np and -ppn.
+All Kokkos operations occur within the context of an individual MPI task
+running on a single node of the machine. The total number of MPI tasks
+used by LAMMPS (one or multiple per compute node) is set in the usual
+manner via the ``mpirun`` or ``mpiexec`` commands, and is independent of
+Kokkos. E.g. the mpirun command in OpenMPI does this via its ``-np`` and
+``-npernode`` switches. Ditto for MPICH via ``-np`` and ``-ppn``.
 
 Running on a multi-core CPU
 ^^^^^^^^^^^^^^^^^^^^^^^^^^^
@@ -168,7 +168,7 @@ for your MPI installation), binding can be forced with these flags:
 
 .. parsed-literal::
 
-   OpenMPI 1.8: mpirun -np 2 --bind-to socket --map-by socket ./lmp_openmpi ...
+   OpenMPI 1.8:  mpirun -np 2 --bind-to socket --map-by socket ./lmp_openmpi ...
    Mvapich2 2.0: mpiexec -np 2 --bind-to socket --map-by socket ./lmp_mvapich ...
 
 For binding threads with KOKKOS OpenMP, use thread affinity environment
@@ -212,14 +212,15 @@ threads/task as Nt. The product of these two values should be N, i.e.
 .. note::
 
    The default for the :doc:`package kokkos <package>` command when
-   running on KNL is to use "half" neighbor lists and set the Newton flag
-   to "on" for both pairwise and bonded interactions. This will typically
-   be best for many-body potentials. For simpler pairwise potentials, it
-   may be faster to use a "full" neighbor list with Newton flag to "off".
-   Use the "-pk kokkos" :doc:`command-line switch <Run_options>` to change
-   the default :doc:`package kokkos <package>` options. See its page for
-   details and default settings. Experimenting with its options can provide
-   a speed-up for specific calculations. For example:
+   running on KNL is to use "half" neighbor lists and set the Newton
+   flag to "on" for both pairwise and bonded interactions. This will
+   typically be best for many-body potentials. For simpler pairwise
+   potentials, it may be faster to use a "full" neighbor list with
+   Newton flag to "off".  Use the "-pk kokkos" :doc:`command-line switch
+   <Run_options>` to change the default :doc:`package kokkos <package>`
+   options. See its documentation page for details and default
+   settings. Experimenting with its options can provide a speed-up for
+   specific calculations. For example:
 
 .. code-block:: bash
 
@@ -271,17 +272,18 @@ one or more nodes, each with two GPUs:
 .. note::
 
    The default for the :doc:`package kokkos <package>` command when
-   running on GPUs is to use "full" neighbor lists and set the Newton flag
-   to "off" for both pairwise and bonded interactions, along with threaded
-   communication. When running on Maxwell or Kepler GPUs, this will
-   typically be best. For Pascal GPUs and beyond, using "half" neighbor lists and
-   setting the Newton flag to "on" may be faster. For many pair styles,
-   setting the neighbor binsize equal to twice the CPU default value will
-   give speedup, which is the default when running on GPUs. Use the "-pk
-   kokkos" :doc:`command-line switch <Run_options>` to change the default
-   :doc:`package kokkos <package>` options. See its page for details and
-   default settings. Experimenting with its options can provide a speed-up
-   for specific calculations. For example:
+   running on GPUs is to use "full" neighbor lists and set the Newton
+   flag to "off" for both pairwise and bonded interactions, along with
+   threaded communication. When running on Maxwell or Kepler GPUs, this
+   will typically be best. For Pascal GPUs and beyond, using "half"
+   neighbor lists and setting the Newton flag to "on" may be faster. For
+   many pair styles, setting the neighbor binsize equal to twice the CPU
+   default value will give speedup, which is the default when running on
+   GPUs. Use the "-pk kokkos" :doc:`command-line switch <Run_options>`
+   to change the default :doc:`package kokkos <package>` options. See
+   its documentation page for details and default
+   settings. Experimenting with its options can provide a speed-up for
+   specific calculations. For example:
 
 .. code-block:: bash
 
@@ -310,7 +312,8 @@ Alternatively the effect of the "-sf" or "-pk" switches can be
 duplicated by adding the :doc:`package kokkos <package>` or :doc:`suffix kk <suffix>` commands to your input script.
 
 The discussion above for building LAMMPS with the KOKKOS package, the
-mpirun/mpiexec command, and setting appropriate thread are the same.
+``mpirun`` or ``mpiexec`` command, and setting appropriate thread
+properties are the same.
 
 You must still use the "-k on" :doc:`command-line switch <Run_options>`
 to enable the KOKKOS package, and specify its additional arguments for
diff --git a/doc/src/Speed_omp.rst b/doc/src/Speed_omp.rst
index 3d9cbe19e0..7f8913d20f 100644
--- a/doc/src/Speed_omp.rst
+++ b/doc/src/Speed_omp.rst
@@ -33,8 +33,8 @@ These examples assume one or more 16-core nodes.
    mpirun -np 4 lmp_omp -sf omp -pk omp 4 -in in.script           # 4 MPI tasks, 4 threads/task
    mpirun -np 32 -ppn 4 lmp_omp -sf omp -pk omp 4 -in in.script   # 8 nodes, 4 MPI tasks/node, 4 threads/task
 
-The mpirun or mpiexec command sets the total number of MPI tasks used
-by LAMMPS (one or multiple per compute node) and the number of MPI
+The ``mpirun`` or ``mpiexec`` command sets the total number of MPI tasks
+used by LAMMPS (one or multiple per compute node) and the number of MPI
 tasks used per node.  E.g. the mpirun command in MPICH does this via
 its -np and -ppn switches.  Ditto for OpenMPI via -np and -npernode.
 
@@ -58,8 +58,8 @@ OMP_NUM_THREADS environment variable.
 Or run with the OPENMP package by editing an input script
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-The discussion above for the mpirun/mpiexec command, MPI tasks/node,
-and threads/MPI task is the same.
+The discussion above for the ``mpirun`` or ``mpiexec`` command, MPI
+tasks/node, and threads/MPI task is the same.
 
 Use the :doc:`suffix omp <suffix>` command, or you can explicitly add an
 "omp" suffix to individual styles in your input script, e.g.
@@ -97,7 +97,7 @@ sub-section.
 
 A description of the multi-threading strategy used in the OPENMP
 package and some performance examples are
-`presented here <http://sites.google.com/site/akohlmey/software/lammps-icms/lammps-icms-tms2011-talk.pdf?attredirects=0&d=1>`_.
+`presented here <https://drive.google.com/file/d/1d1gLK6Ru6aPYB50Ld2tO10Li8zgPVNB8/view?usp=sharing>`_.
 
 Guidelines for best performance
 """""""""""""""""""""""""""""""
diff --git a/doc/src/Speed_packages.rst b/doc/src/Speed_packages.rst
index 74d470c9fd..f5ce57b94a 100644
--- a/doc/src/Speed_packages.rst
+++ b/doc/src/Speed_packages.rst
@@ -117,33 +117,15 @@ script.
    with all its accelerator packages installed.  Note however that the
    INTEL and KOKKOS packages require you to choose one of their
    hardware options when building for a specific platform.  I.e. CPU or
-   Phi option for the INTEL package.  Or the OpenMP, Cuda, or Phi
-   option for the KOKKOS package.
+   Phi option for the INTEL package.  Or the OpenMP, CUDA, HIP, SYCL,
+   or Phi option for the KOKKOS package.  Or the OpenCL, HIP, or CUDA
+   option for the GPU package.
 
 These are the exceptions.  You cannot build a single executable with:
 
 * both the INTEL Phi and KOKKOS Phi options
 * the INTEL Phi or Kokkos Phi option, and the GPU package
 
-See the examples/accelerate/README and make.list files for sample
-Make.py commands that build LAMMPS with any or all of the accelerator
-packages.  As an example, here is a command that builds with all the
-GPU related packages installed (GPU, KOKKOS with Cuda), including
-settings to build the needed auxiliary GPU libraries for Kepler GPUs:
-
-.. code-block:: bash
-
-   Make.py -j 16 -p omp gpu kokkos -cc nvcc wrap=mpi   -gpu mode=double arch=35 -kokkos cuda arch=35 lib-all file mpi
-
-The examples/accelerate directory also has input scripts that can be
-used with all of the accelerator packages.  See its README file for
-details.
-
-Likewise, the bench directory has FERMI and KEPLER and PHI
-sub-directories with Make.py commands and input scripts for using all
-the accelerator packages on various machines.  See the README files in
-those directories.
-
 As mentioned above, the `Benchmark page <https://www.lammps.org/bench.html>`_ of the LAMMPS website gives
 performance results for the various accelerator packages for several
 of the standard LAMMPS benchmark problems, as a function of problem
diff --git a/doc/src/Tools.rst b/doc/src/Tools.rst
index b57c91ffee..ccc12f24ac 100644
--- a/doc/src/Tools.rst
+++ b/doc/src/Tools.rst
@@ -57,7 +57,7 @@ Pre-processing tools
    * :ref:`msi2lmp <msi>`
    * :ref:`polybond <polybond>`
    * :ref:`stl_bin2txt <stlconvert>`
-
+   * :ref:`tabulate <tabulate>`
 
 Post-processing tools
 =====================
@@ -397,7 +397,7 @@ ipp tool
 ------------------
 
 The tools/ipp directory contains a Perl script ipp which can be used
-to facilitate the creation of a complicated file (say, a lammps input
+to facilitate the creation of a complicated file (say, a LAMMPS input
 script or tools/createatoms input file) using a template file.
 
 ipp was created and is maintained by Reese Jones (Sandia), rjones at
@@ -512,8 +512,8 @@ with an ``.inputrc`` file in the home directory.  For application
 specific customization, the LAMMPS shell uses the name "lammps-shell".
 For more information about using and customizing an application using
 readline, please see the available documentation at:
-`http://www.gnu.org/s/readline/#Documentation
-<http://www.gnu.org/s/readline/#Documentation>`_
+https://www.gnu.org/software/readline/
+
 
 Additional commands
 ^^^^^^^^^^^^^^^^^^^
@@ -682,7 +682,7 @@ or (as administrator) to ``/etc/magic`` (for a system-wide
 installation).  Afterwards the ``file`` command should be able to
 detect most LAMMPS restarts, dump, data and log files. Examples:
 
-.. code-block:: bash
+.. code-block:: console
 
    $ file *.*
    dihedral-quadratic.restart:   LAMMPS binary restart file (rev 2), Version 10 Mar 2021, Little Endian
@@ -715,7 +715,7 @@ See the README.pdf file for more information.
 These scripts were written by Arun Subramaniyan at Purdue Univ
 (asubrama at purdue.edu).
 
-.. _matlabhome: http://www.mathworks.com
+.. _matlabhome: https://www.mathworks.com
 
 ----------
 
@@ -1046,7 +1046,7 @@ the binary file.  This usually is a so-called little endian hardware
 SWIG interface
 --------------
 
-The `SWIG tool <http://swig.org>`_ offers a mostly automated way to
+The `SWIG tool <https://swig.org>`_ offers a mostly automated way to
 incorporate compiled code modules into scripting languages.  It
 processes the function prototypes in C and generates wrappers for a wide
 variety of scripting languages from it.  Thus it can also be applied to
@@ -1099,18 +1099,18 @@ for Tcl with:
 
 .. code-block:: bash
 
-   $ swig -tcl -module tcllammps lammps.i
-   $ gcc -fPIC -shared $(pkgconf --cflags tcl) -o tcllammps.so \
+   swig -tcl -module tcllammps lammps.i
+   gcc -fPIC -shared $(pkgconf --cflags tcl) -o tcllammps.so \
                lammps_wrap.c -L ../src/ -llammps
-   $ tclsh
+   tclsh
 
 Or one can build an extended Tcl shell command with the wrapped
 functions included with:
 
 .. code-block:: bash
 
-   $ swig -tcl -module tcllmps lammps_shell.i
-   $ gcc -o tcllmpsh lammps_wrap.c -Xlinker -export-dynamic \
+   swig -tcl -module tcllmps lammps_shell.i
+   gcc -o tcllmpsh lammps_wrap.c -Xlinker -export-dynamic \
             -DHAVE_CONFIG_H $(pkgconf --cflags tcl) \
             $(pkgconf --libs tcl) -L ../src -llammps
 
@@ -1126,7 +1126,7 @@ data passed or returned as pointers are included in the ``lammps.i``
 file.  So most of the functionality of the library interface should be
 accessible.  What works and what does not depends a bit on the
 individual language for which the wrappers are built and how well SWIG
-supports those.  The `SWIG documentation <http://swig.org/doc.html>`_
+supports those.  The `SWIG documentation <https://swig.org/doc.html>`_
 has very detailed instructions and recommendations.
 
 Usage examples
@@ -1141,20 +1141,32 @@ For illustration purposes below is a part of the Tcl example script.
 
 .. code-block:: tcl
 
-   % load ./tcllammps.so
-   % set lmp [lammps_open_no_mpi 0 NULL NULL]
-   % lammps_command $lmp "units real"
-   % lammps_command $lmp "lattice fcc 2.5"
-   % lammps_command $lmp "region box block -5 5 -5 5 -5 5"
-   % lammps_command $lmp "create_box 1 box"
-   % lammps_command $lmp "create_atoms 1 box"
-   %
-   % set dt [doublep_value [voidp_to_doublep [lammps_extract_global $lmp dt]]]
-   % puts "LAMMPS version $ver"
-   % puts [format "Number of created atoms: %g" [lammps_get_natoms $lmp]]
-   % puts "Current size of timestep: $dt"
-   % puts "LAMMPS version: [lammps_version $lmp]"
-   % lammps_close $lmp
+   load ./tcllammps.so
+   set lmp [lammps_open_no_mpi 0 NULL NULL]
+   lammps_command $lmp "units real"
+   lammps_command $lmp "lattice fcc 2.5"
+   lammps_command $lmp "region box block -5 5 -5 5 -5 5"
+   lammps_command $lmp "create_box 1 box"
+   lammps_command $lmp "create_atoms 1 box"
+
+   set dt [doublep_value [voidp_to_doublep [lammps_extract_global $lmp dt]]]
+   puts "LAMMPS version $ver"
+   puts [format "Number of created atoms: %g" [lammps_get_natoms $lmp]]
+   puts "Current size of timestep: $dt"
+   puts "LAMMPS version: [lammps_version $lmp]"
+   lammps_close $lmp
+
+----------
+
+.. _tabulate:
+
+tabulate tool
+--------------
+
+The ``tabulate`` folder contains Python scripts scripts to generate tabulated
+potential files for LAMMPS.  The bulk of the code is in the ``tabulate`` module
+in the ``tabulate.py`` file.  Some example files demonstrating its use are
+included.  See the README file for more information.
 
 ----------
 
@@ -1163,8 +1175,8 @@ For illustration purposes below is a part of the Tcl example script.
 vim tool
 ------------------
 
-The files in the tools/vim directory are add-ons to the VIM editor
-that allow easier editing of LAMMPS input scripts.  See the README.txt
+The files in the ``tools/vim`` directory are add-ons to the VIM editor
+that allow easier editing of LAMMPS input scripts.  See the ``README.txt``
 file for details.
 
 These files were provided by Gerolf Ziegenhain (gerolf at
diff --git a/doc/src/accel_styles.rst b/doc/src/accel_styles.rst
index 228953335c..11c127794f 100644
--- a/doc/src/accel_styles.rst
+++ b/doc/src/accel_styles.rst
@@ -6,7 +6,7 @@ page.  The accelerated styles take the same arguments and should
 produce the same results, except for round-off and precision issues.
 
 These accelerated styles are part of the GPU, INTEL, KOKKOS,
-OPENMP and OPT packages, respectively.  They are only enabled if
+OPENMP, and OPT packages, respectively.  They are only enabled if
 LAMMPS was built with those packages.  See the :doc:`Build package <Build_package>` page for more info.
 
 You can specify the accelerated styles explicitly in your input script
diff --git a/doc/src/angle_class2.rst b/doc/src/angle_class2.rst
index 4e8e515564..f697af47f8 100644
--- a/doc/src/angle_class2.rst
+++ b/doc/src/angle_class2.rst
@@ -24,7 +24,7 @@ Examples
 .. code-block:: LAMMPS
 
    angle_style class2
-   angle_coeff * 75.0
+   angle_coeff * 75.0 25.0 0.3 0.002
    angle_coeff 1 bb 10.5872 1.0119 1.5228
    angle_coeff * ba 3.6551 24.895 1.0119 1.5228
 
diff --git a/doc/src/angle_gaussian.rst b/doc/src/angle_gaussian.rst
index f0a50938e4..6b102a693b 100644
--- a/doc/src/angle_gaussian.rst
+++ b/doc/src/angle_gaussian.rst
@@ -25,23 +25,25 @@ The *gaussian* angle style uses the potential:
 
 .. math::
 
-   E = -k_B T ln\left(\sum_{i=1}^{n} \frac{A_i}{w_i \sqrt{\pi/2}} exp\left( \frac{-(\theta-\theta_{i})^2}{w_i^2})\right) \right)
+   E = -k_B T ln\left(\sum_{i=1}^{n} \frac{A_i}{w_i \sqrt{\pi/2}} exp\left( \frac{-2(\theta-\theta_{i})^2}{w_i^2}\right) \right)
+
+This analytical form is a suitable potential for obtaining mesoscale
+effective force fields which can reproduce target atomistic
+distributions :ref:`(Milano) <Milano1>`.
 
-This analytical form is a suitable potential for obtaining
-mesoscale effective force fields which can reproduce target atomistic distributions :ref:`(Milano) <Milano1>`
 The following coefficients must be defined for each angle type via the
 :doc:`angle_coeff <angle_coeff>` command as in the example above, or in
 the data file or restart files read by the :doc:`read_data <read_data>`
 or :doc:`read_restart <read_restart>` commands:
 
-* T temperature at which the potential was derived
+* :math:`T` temperature at which the potential was derived
 * :math:`n` (integer >=1)
-* :math:`A_1` (-)
-* :math:`w_1` (-)
+* :math:`A_1` (> 0, radians)
+* :math:`w_1` (> 0, radians)
 * :math:`\theta_1` (degrees)
 * ...
-* :math:`A_n` (-)
-* :math:`w_n` (-)
+* :math:`A_n` (> 0, radians)
+* :math:`w_n` (> 0, radians)
 * :math:`\theta_n` (degrees)
 
 
diff --git a/doc/src/angle_table.rst b/doc/src/angle_table.rst
index b8aeae780b..2f1a3227d6 100644
--- a/doc/src/angle_table.rst
+++ b/doc/src/angle_table.rst
@@ -59,6 +59,13 @@ format of this file is described below.
 
 ----------
 
+Suitable tables for use with this angle style can be created by LAMMPS
+itself from existing angle styles using the :doc:`angle_write
+<angle_write>` command.  This can be useful to have a template file for
+testing the angle style settings and to build a compatible custom file.
+Another option to generate tables is the Python code in the
+``tools/tabulate`` folder of the LAMMPS source code distribution.
+
 The format of a tabulated file is as follows (without the
 parenthesized comments):
 
diff --git a/doc/src/angle_zero.rst b/doc/src/angle_zero.rst
index a0d5a02e1e..c87f686bcb 100644
--- a/doc/src/angle_zero.rst
+++ b/doc/src/angle_zero.rst
@@ -8,7 +8,10 @@ Syntax
 
 .. code-block:: LAMMPS
 
-   angle_style zero *nocoeff*
+   angle_style zero keyword
+
+* zero or more keywords may be appended
+* keyword = *nocoeff*
 
 Examples
 """"""""
diff --git a/doc/src/balance.rst b/doc/src/balance.rst
index 1d24e467d8..4873fc35c9 100644
--- a/doc/src/balance.rst
+++ b/doc/src/balance.rst
@@ -6,7 +6,7 @@ balance command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    balance thresh style args ... keyword args ...
 
diff --git a/doc/src/bond_gaussian.rst b/doc/src/bond_gaussian.rst
index 9fbcf4778c..74e5b973eb 100644
--- a/doc/src/bond_gaussian.rst
+++ b/doc/src/bond_gaussian.rst
@@ -25,33 +25,34 @@ The *gaussian* bond style uses the potential:
 
 .. math::
 
-   E = -k_B T ln\left(\sum_{i=1}^{n} \frac{A_i}{w_i \sqrt{\pi/2}} exp\left( \frac{-(r-r_{i})^2}{w_i^2})\right) \right)
+   E = -k_B T ln\left(\sum_{i=1}^{n} \frac{A_i}{w_i \sqrt{\pi/2}} exp\left( \frac{-2(r-r_{i})^2}{w_i^2}\right)\right)
 
-This analytical form is a suitable potential for obtaining
-mesoscale effective force fields which can reproduce target atomistic distributions :ref:`(Milano) <Milano0>`
+This analytical form is a suitable potential for obtaining mesoscale
+effective force fields which can reproduce target atomistic
+distributions :ref:`(Milano) <Milano0>`
 
 The following coefficients must be defined for each bond type via the
 :doc:`bond_coeff <bond_coeff>` command as in the example above, or in
 the data file or restart files read by the :doc:`read_data <read_data>`
 or :doc:`read_restart <read_restart>` commands:
 
-* T temperature at which the potential was derived
+* :math:`T` temperature at which the potential was derived
 * :math:`n` (integer >=1)
-* :math:`A_1` (-)
-* :math:`w_1` (-)
-* :math:`r_1` (length)
+* :math:`A_1` (> 0, distance)
+* :math:`w_1` (> 0, distance)
+* :math:`r_1` (>= 0, distance)
 * ...
-* :math:`A_n` (-)
-* :math:`w_n` (-)
-* :math:`r_n` (length)
+* :math:`A_n` (> 0, distance)
+* :math:`w_n` (> 0, distance)
+* :math:`r_n` (>= 0, distance)
 
 
 Restrictions
 """"""""""""
 
 This bond style can only be used if LAMMPS was built with the
-EXTRA-MOLECULE package.  See the :doc:`Build package <Build_package>` doc
-page for more info.
+EXTRA-MOLECULE package.  See the :doc:`Build package <Build_package>`
+doc page for more info.
 
 Related commands
 """"""""""""""""
diff --git a/doc/src/bond_table.rst b/doc/src/bond_table.rst
index 898503b951..46617bfd82 100644
--- a/doc/src/bond_table.rst
+++ b/doc/src/bond_table.rst
@@ -59,6 +59,13 @@ this file is described below.
 
 ----------
 
+Suitable tables for use with this bond style can be created by LAMMPS
+itself from existing bond styles using the :doc:`bond_write
+<bond_write>` command.  This can be useful to have a template file for
+testing the bond style settings and to build a compatible custom file.
+Another option to generate tables is the Python code in the
+``tools/tabulate`` folder of the LAMMPS source code distribution.
+
 The format of a tabulated file is as follows (without the
 parenthesized comments):
 
diff --git a/doc/src/bond_write.rst b/doc/src/bond_write.rst
index 4170029239..47982303ee 100644
--- a/doc/src/bond_write.rst
+++ b/doc/src/bond_write.rst
@@ -10,7 +10,7 @@ Syntax
 
    bond_write btype N inner outer file keyword itype jtype
 
-* btype = bond types
+* btype = bond type
 * N = # of values
 * inner,outer = inner and outer bond length (distance units)
 * file = name of file to write values to
@@ -29,31 +29,34 @@ Description
 """""""""""
 
 Write energy and force values to a file as a function of distance for
-the currently defined bond potential.  This is useful for plotting the
-potential function or otherwise debugging its values.  If the file
-already exists, the table of values is appended to the end of the file
-to allow multiple tables of energy and force to be included in one
-file.
+the currently defined :doc:`bond style <bond_style>` for a selected bond
+type.  This is useful for plotting the potential function or otherwise
+debugging its values.  The resulting file can also be used as input for
+use with :doc:`bond style table <bond_table>`.
 
-The energy and force values are computed at distances from inner to
-outer for 2 interacting atoms forming a bond of type btype, using the
-appropriate :doc:`bond_coeff <bond_coeff>` coefficients. N evenly spaced
-distances are used.
+If the file already exists, the table of values is appended to the end
+of the file to allow multiple tables of energy and force to be included
+in one file.  The individual sections may be identified by the *keyword*.
+
+The energy and force values are computed at distances from *inner* to
+*outer* for 2 interacting atoms forming a bond of type *btype*, using
+the appropriate :doc:`bond_coeff <bond_coeff>` coefficients. N evenly
+spaced distances are used.
 
 For example, for N = 7, inner = 1.0, and outer = 4.0,
 values are computed at r = 1.0, 1.5, 2.0, 2.5, 3.0, 3.5, 4.0.
 
-The file is written in the format used as input for the
-:doc:`bond_style <bond_style>` *table* option with *keyword* as the
-section name.  Each line written to the file lists an index number
-(1-N), a distance (in distance units), an energy (in energy units),
-and a force (in force units). In case a new file is created, the first
-line will be a comment with a "DATE:" and "UNITS:" tag with the current
-date and :doc:`units <units>` settings.  For subsequent invocations of
-the bond_write command for the same file, data will be appended and the
-current units settings will be compared to the data from the header, if
-present, and bond_write will refuse to add a table if the units are not
-the same.
+The file is written in the format used as input for the :doc:`bond_style
+table <bond_table>` option with *keyword* as the section name.  Each
+line written to the file lists an index number (1-N), a distance (in
+distance units), an energy (in energy units), and a force (in force
+units).  In case a new file is created, the first line will be a comment
+with a "DATE:" and "UNITS:" tag with the current date and :doc:`units
+<units>` settings.  For subsequent invocations of the *bond_write*
+command for the same file, data will be appended and the current units
+settings will be compared to the data from the header, if present.  The
+*bond_write* command will refuse to add a table to an existing file if
+the units are not the same.
 
 Restrictions
 """"""""""""
diff --git a/doc/src/bond_zero.rst b/doc/src/bond_zero.rst
index bcbbe8a014..cd18e857ef 100644
--- a/doc/src/bond_zero.rst
+++ b/doc/src/bond_zero.rst
@@ -8,7 +8,10 @@ Syntax
 
 .. code-block:: LAMMPS
 
-   bond_style zero [nocoeff]
+   bond_style zero keyword
+
+* zero or more keywords may be appended
+* keyword = *nocoeff*
 
 Examples
 """"""""
diff --git a/doc/src/boundary.rst b/doc/src/boundary.rst
index d6458e7c39..3af0e2fa43 100644
--- a/doc/src/boundary.rst
+++ b/doc/src/boundary.rst
@@ -6,7 +6,7 @@ boundary command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    boundary x y z
 
diff --git a/doc/src/clear.rst b/doc/src/clear.rst
index e9664a6112..fba3b69f47 100644
--- a/doc/src/clear.rst
+++ b/doc/src/clear.rst
@@ -6,32 +6,33 @@ clear command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    clear
 
 Examples
 """"""""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
-   (commands for 1st simulation)
+   # (commands for 1st simulation)
    clear
-   (commands for 2nd simulation)
+   # (commands for 2nd simulation)
 
 Description
 """""""""""
 
 This command deletes all atoms, restores all settings to their default
-values, and frees all memory allocated by LAMMPS.  Once a clear
-command has been executed, it is almost as if LAMMPS were starting
-over, with only the exceptions noted below.  This command enables
-multiple jobs to be run sequentially from one input script.
+values, and frees all memory allocated by LAMMPS.  Once a clear command
+has been executed, it is almost as if LAMMPS were starting over, with
+only the exceptions noted below.  This command enables multiple jobs to
+be run sequentially from one input script.
 
 These settings are not affected by a clear command: the working
-directory (:doc:`shell <shell>` command), log file status
-(:doc:`log <log>` command), echo status (:doc:`echo <echo>` command), and
-input script variables (:doc:`variable <variable>` command).
+directory (:doc:`shell <shell>` command), log file status (:doc:`log
+<log>` command), echo status (:doc:`echo <echo>` command), and input
+script variables except for *atomfile* style variables (:doc:`variable
+<variable>` command).
 
 Restrictions
 """"""""""""
diff --git a/doc/src/compute_damage_atom.rst b/doc/src/compute_damage_atom.rst
index 1f5d74d2f2..d396fe7424 100644
--- a/doc/src/compute_damage_atom.rst
+++ b/doc/src/compute_damage_atom.rst
@@ -32,10 +32,9 @@ The "damage" of a Peridynamics particles is based on the bond breakage
 between the particle and its neighbors.  If all the bonds are broken
 the particle is considered to be fully damaged.
 
-See the `PDLAMMPS user guide
-<https://download.lammps.org/pdfs/PDLAMMPS_user_guide.pdf>`_ for a
-formal definition of "damage" and more details about Peridynamics as it
-is implemented in LAMMPS.
+See the :doc:`Peridynamics Howto <Howto_peri>` for a formal definition
+of "damage" and more details about Peridynamics as it is implemented in
+LAMMPS.
 
 This command can be used with all the Peridynamic pair styles.
 
@@ -50,13 +49,14 @@ any command that uses per-atom values from a compute as input.  See
 the :doc:`Howto output <Howto_output>` page for an overview of
 LAMMPS output options.
 
-The per-atom vector values are unitless numbers (damage) >= 0.0.
+The per-atom vector values are unitless numbers (damage) :math:`\ge 0.0`.
 
 Restrictions
 """"""""""""
 
-This compute is part of the PERI package.  It is only enabled if
-LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` page for more info.
+This compute is part of the PERI package.  It is only enabled if LAMMPS
+was built with that package.  See the :doc:`Build package
+<Build_package>` page for more info.
 
 Related commands
 """"""""""""""""
diff --git a/doc/src/compute_dilatation_atom.rst b/doc/src/compute_dilatation_atom.rst
index 61734b5473..b4c55a7bf4 100644
--- a/doc/src/compute_dilatation_atom.rst
+++ b/doc/src/compute_dilatation_atom.rst
@@ -35,12 +35,12 @@ The dilatation :math:`\theta` for each peridynamic particle :math:`i` is
 calculated as a sum over its neighbors with unbroken bonds, where the
 contribution of the :math:`ij` pair is a function of the change in bond
 length (versus the initial length in the reference state), the volume
-fraction of the particles and an influence function.  See the `PDLAMMPS
-user guide <https://download.lammps.org/pdfs/PDLAMMPS_user_guide.pdf>`_
-for a formal definition of dilatation.
+fraction of the particles and an influence function.  See the
+:doc:`Peridynamics Howto <Howto_peri>` for a formal definition of
+dilatation.
 
 This command can only be used with a subset of the Peridynamic
-:doc:`pair styles <pair_peri>`: peri/lps, peri/ves and peri/eps.
+:doc:`pair styles <pair_peri>`: *peri/lps*, *peri/ves*, and *peri/eps*.
 
 The dilatation value will be 0.0 for atoms not in the specified
 compute group.
@@ -53,7 +53,7 @@ any command that uses per-atom values from a compute as input.  See
 the :doc:`Howto output <Howto_output>` page for an overview of
 LAMMPS output options.
 
-The per-atom vector values are unitless numbers (theta) >= 0.0.
+The per-atom vector values are unitless numbers :math:`(\theta \ge 0.0)`.
 
 Restrictions
 """"""""""""
diff --git a/doc/src/pair_table.rst b/doc/src/pair_table.rst
index 79eb8f5b42..e5b05a3a23 100644
--- a/doc/src/pair_table.rst
+++ b/doc/src/pair_table.rst
@@ -120,6 +120,13 @@ best effect:
 
 ----------
 
+Suitable tables in the correct format for use with these pair styles can
+be created by LAMMPS itself using the :doc:`pair_write <pair_write>`
+command.  In combination with the :doc:`pair style python <pair_python>`
+this can be a powerful mechanism to implement and test tables for use
+with LAMMPS.  Another option to generate tables is the Python code in
+the ``tools/tabulate`` folder of the LAMMPS source code distribution.
+
 The format of a tabulated file has an (optional) header followed by a
 series of one or more sections, defined as follows (without the
 parenthesized comments). The header must start with a `#` character
diff --git a/fortran/README b/fortran/README
index 653b6a966e..6a19cd7dc2 100644
--- a/fortran/README
+++ b/fortran/README
@@ -1,11 +1,11 @@
-This directory contains Fortran code which interface LAMMPS as a library
-and allows the LAMMPS library interface to be invoked from Fortran codes.
-It requires a Fortran compiler that supports the Fortran 2003 standard.
+This directory contains Fortran code that acts as an interface to LAMMPS as a
+library and allows the LAMMPS library interface to be invoked from Fortran
+code.  It requires a Fortran compiler that supports the Fortran 2003 standard.
 
 This interface is based on and supersedes the previous Fortran interfaces
-in the examples/COUPLE/fortran* folders.  But is fully supported by the
+in the examples/COUPLE/fortran* folders, but it is fully supported by the
 LAMMPS developers and included in the documentation and unit testing.
 
 Details on this Fortran interface and how to build programs using it
-are in the manual in the doc/html/pg_fortran.html file.
+are in the manual in the doc/html/Fortran.html file.
 
diff --git a/fortran/lammps.f90 b/fortran/lammps.f90
index 2e78cdd00b..e4f58a7186 100644
--- a/fortran/lammps.f90
+++ b/fortran/lammps.f90
@@ -1,7 +1,7 @@
 ! -------------------------------------------------------------------------
 !   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
 !   https://www.lammps.org/ Sandia National Laboratories
-!   Steve Plimpton, sjplimp@sandia.gov
+!   LAMMPS Development team: developers@lammps.org
 !
 !   Copyright (2003) Sandia Corporation.  Under the terms of Contract
 !   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
@@ -19,13 +19,17 @@
 !   Karl D. Hammond <hammondkd@missouri.edu>
 !   University of Missouri, 2012-2020
 !
-! The Fortran module tries to follow the API of the C-library interface
-! closely, but like the Python wrapper it employs an object oriented
-! approach.  To accommodate the object oriented approach, all exported
-! subroutine and functions have to be implemented in Fortran to then
-! call the interfaced C style functions with adapted calling conventions
-! as needed.  The C-library interfaced functions retain their names
-! starting with "lammps_" while the Fortran versions start with "lmp_".
+! Contributing authors:
+!  - Axel Kohlmeyer <akohlmey@gmail.com>, Temple University, 2020-2022
+!  - Karl D. Hammond <hammondkd@missouri.edu>, University of Missouri, 2022
+!
+! The Fortran module tries to follow the API of the C library interface
+! closely, but like the Python wrapper, it employs an object-oriented
+! approach.  To accommodate the object-oriented approach, all exported
+! subroutines and functions have to be implemented in Fortran and
+! call the interfaced C-style functions with adapted calling conventions
+! as needed.  The C library interface functions retain their names
+! starting with "lammps_", while the Fortran versions start with "lmp_".
 !
 MODULE LIBLAMMPS
 
diff --git a/lib/awpmd/ivutils/include/erf.h b/lib/awpmd/ivutils/include/erf.h
deleted file mode 100644
index b1cdbcb9dc..0000000000
--- a/lib/awpmd/ivutils/include/erf.h
+++ /dev/null
@@ -1,19 +0,0 @@
-# ifndef ERF_H
-# define ERF_H
-
-# ifdef _WIN32
-
-# ifdef __cplusplus
-extern "C" {
-# endif
-
-double erf(double x);
-double erfc(double x);
-
-# ifdef __cplusplus
-}
-# endif
-
-# endif
-
-# endif

From 8f01dad1a95aa4c6e6bb990973c751dc59acb0a3 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 11 Jan 2023 21:21:51 -0500
Subject: [PATCH 254/488] add tools/tabulate

---
 tools/README                                 |   1 +
 tools/tabulate/README.md                     |  40 +++
 tools/tabulate/angle_harmonic_tabulate.py    |  30 ++
 tools/tabulate/bond_morse_tabulate.py        |  28 ++
 tools/tabulate/dihedral_harmonic_tabulate.py |  19 ++
 tools/tabulate/pair_hybrid_tabulate.py       |  31 ++
 tools/tabulate/pair_lj_tabulate.py           |  26 ++
 tools/tabulate/pair_zbladd_tabulate.py       |  59 ++++
 tools/tabulate/tabulate.py                   | 284 +++++++++++++++++++
 9 files changed, 518 insertions(+)
 create mode 100644 tools/tabulate/README.md
 create mode 100755 tools/tabulate/angle_harmonic_tabulate.py
 create mode 100755 tools/tabulate/bond_morse_tabulate.py
 create mode 100755 tools/tabulate/dihedral_harmonic_tabulate.py
 create mode 100755 tools/tabulate/pair_hybrid_tabulate.py
 create mode 100755 tools/tabulate/pair_lj_tabulate.py
 create mode 100755 tools/tabulate/pair_zbladd_tabulate.py
 create mode 100755 tools/tabulate/tabulate.py

diff --git a/tools/README b/tools/README
index f53197bd18..4864680bf4 100644
--- a/tools/README
+++ b/tools/README
@@ -48,6 +48,7 @@ smd                    convert Smooth Mach Dynamics triangles to VTK
 spin                   perform a cubic polynomial interpolation of a GNEB MEP
 stl_bin2txt            convert binary STL files to ASCII
 swig                   Interface file and demo scripts for SWIG wrappers for the LAMMPS C library interface
+tabulate               Python scripts to generate tabulated potential files for LAMMPS
 valgrind               suppression files for use with valgrind's memcheck tool
 vim                    add-ons to VIM editor for editing LAMMPS input scripts
 xmgrace                a collection of scripts to generate xmgrace plots
diff --git a/tools/tabulate/README.md b/tools/tabulate/README.md
new file mode 100644
index 0000000000..fb23e260a1
--- /dev/null
+++ b/tools/tabulate/README.md
@@ -0,0 +1,40 @@
+# Python scripts to generate tabulated potential files for LAMMPS
+
+This directory contains a Python module 'tabulate' that can be used to
+generate tabulated potential files for pair style table, bond style
+table, and angle style table
+
+To create tables, you need to define your energy and - optionally -
+force functions and then an instance of either the PairTabulate(),
+BondTabulate(), AngleTabulate(), or DihedralTabulate() class from the
+tabulate module and call its run() method to generate the table.  Most
+of the settings (number of points, minimum, maximum etc.)  are provided
+as command line flags.  The run() method may be called multiple times to
+generate multiple tables, for instance after changing parameters of the
+energy/force functions.  If the force function is not provided, the
+force will be determined through numerical differentiation.
+
+Please see the individual tabulation scripts in this folder for examples:
+
+| ------------------------------|-------------------------------------------------------------------------------|
+| File                          | Description                                                                   |
+| ------------------------------|-------------------------------------------------------------------------------|
+| pair_lj_tabulate.py           | creates two Lennard-Jones pair potential tables with different parameters     |
+| bond_morse_tabulate.py        | creates a table for a Morse bond potential table                              |
+| angle_harmonic_tabulate.py    | creates a table for a harmonic angle potential table                          |
+| dihedral_harmonic_tabulate.py | creates a table for a harmonic dihedral potential table                       |
+| pair_hybrid_tabulate.py       | creates a Morse/Lennard-Jones hybrid potential table with smooth switching    |
+| pair_zbladd_tabulate.py       | creates a table for hybrid/overlay to use ZBL repulsion with an EAM potential |
+| ------------------------------|-------------------------------------------------------------------------------|
+
+Common command line flags:
+
+```
+options:
+  -h, --help                          show this help message and exit
+  --num-points NUM, -n NUM            Number of tabulated points (default: 1000)
+  --filename FILENAME, -f FILENAME    Name of output file (default: -)
+  --diff-num, -d                      Differentiate energy function numerically
+  --inner XMIN, -i XMIN               Inner cutoff of table (required for pair)
+  --outer XMAX, -o XMAX               Outer cutoff of table (required)
+```
diff --git a/tools/tabulate/angle_harmonic_tabulate.py b/tools/tabulate/angle_harmonic_tabulate.py
new file mode 100755
index 0000000000..c3b8cd39e8
--- /dev/null
+++ b/tools/tabulate/angle_harmonic_tabulate.py
@@ -0,0 +1,30 @@
+#!/usr/bin/env python
+
+from tabulate import AngleTabulate
+
+################################################################################
+import math
+
+def harmonic_force(theta):
+    k = 50.0
+    thetazero = 120.0
+    # the force constant in LAMMPS is in energy per radians^2 so convert from degrees to radians
+    deg2rad = math.pi / 180.0
+    t = (theta - thetazero) * deg2rad
+    f = -2.0 * k * t * deg2rad
+    return f
+
+def harmonic_energy(theta):
+    k = 50.0
+    thetazero = 120.0
+    # the force constant in LAMMPS is in energy per radians^2 so convert from degrees to radians
+    deg2rad = math.pi / 180.0
+    t = (theta - thetazero) * deg2rad
+    f = k * t * t
+    return f
+
+################################################################################
+
+if __name__ == "__main__":
+    atable = AngleTabulate(harmonic_energy, harmonic_force, units='real')
+    atable.run('HARM')
diff --git a/tools/tabulate/bond_morse_tabulate.py b/tools/tabulate/bond_morse_tabulate.py
new file mode 100755
index 0000000000..14b6a2adf5
--- /dev/null
+++ b/tools/tabulate/bond_morse_tabulate.py
@@ -0,0 +1,28 @@
+#!/usr/bin/env python
+
+from tabulate import BondTabulate
+
+################################################################################
+import math
+
+def morse_energy(r):
+    depth = 1.0
+    width = 2.0
+    rzero = 1.2
+    ralpha = math.exp(-width*(r-rzero))
+    f = depth * (-1.0 + (1.0 - ralpha) * (1.0 - ralpha))
+    return f
+
+def morse_force(r):
+    depth = 1.0
+    width = 2.0
+    rzero = 1.2
+    ralpha = math.exp(-width*(r-rzero))
+    f = -2.0 * depth * width * (1.0 -ralpha) * ralpha
+    return f
+
+################################################################################
+
+if __name__ == "__main__":
+    btable = BondTabulate(morse_energy, morse_force, units='lj')
+    btable.run('MORSE')
diff --git a/tools/tabulate/dihedral_harmonic_tabulate.py b/tools/tabulate/dihedral_harmonic_tabulate.py
new file mode 100755
index 0000000000..8f49062e43
--- /dev/null
+++ b/tools/tabulate/dihedral_harmonic_tabulate.py
@@ -0,0 +1,19 @@
+#!/usr/bin/env python
+
+from tabulate import DihedralTabulate
+
+################################################################################
+import math
+
+def harmonic_energy(phi):
+    k = 100.0
+    # the force constant in LAMMPS is in energy per radians^2 so convert from degrees to radians
+    deg2rad = math.pi / 180.0
+    f = k * (1 - math.cos(2.0 * deg2rad * phi))
+    return f
+
+################################################################################
+
+if __name__ == "__main__":
+    dtable = DihedralTabulate(harmonic_energy, units='metal')
+    dtable.run('HARM')
diff --git a/tools/tabulate/pair_hybrid_tabulate.py b/tools/tabulate/pair_hybrid_tabulate.py
new file mode 100755
index 0000000000..98e2814233
--- /dev/null
+++ b/tools/tabulate/pair_hybrid_tabulate.py
@@ -0,0 +1,31 @@
+#!/usr/bin/env python
+
+from tabulate import PairTabulate
+
+################################################################################
+import math
+
+# hybrid potential using Morse for repulsive and LJ for attractive.
+# using tanh() as smooth switching function between the two.
+
+def hybrid_energy(r):
+    depth = 1.0
+    width = 5.0
+    epsilon = 1.0
+    sigma = 1.0
+    rzero = 1.2
+
+    f1 = 4.0*epsilon*(math.pow(sigma/r,12.0) - math.pow(sigma/r,6.0))
+
+    ralpha = math.exp(-width*(r-rzero))
+    f2 = depth * (-1.0 + (1.0 - ralpha) * (1.0 - ralpha))
+
+    switch = 0.5*math.tanh(10.0*(r - rzero)) + 0.5
+    f = switch*f1 + (1.0 - switch)*f2
+    return f
+
+################################################################################
+
+if __name__ == "__main__":
+    ptable = PairTabulate(hybrid_energy, units='lj', comment='Morse repulsion + LJ attraction')
+    ptable.run('MORSE_LJ')
diff --git a/tools/tabulate/pair_lj_tabulate.py b/tools/tabulate/pair_lj_tabulate.py
new file mode 100755
index 0000000000..713b10a761
--- /dev/null
+++ b/tools/tabulate/pair_lj_tabulate.py
@@ -0,0 +1,26 @@
+#!/usr/bin/env python
+
+from tabulate import PairTabulate
+
+################################################################################
+import math
+epsilon = 1.0
+sigma = 1.0
+
+def lj_energy(r):
+    f = 4.0*epsilon*(math.pow(sigma/r,12.0) - math.pow(sigma/r,6.0))
+    return f
+
+def lj_force(r):
+    epsilon = 1.0
+    sigma = 1.0
+    f = -4.0*epsilon*(-12.0*math.pow(sigma/r,12.0)/r + 6.0*math.pow(sigma/r,6.0)/r)
+    return f
+################################################################################
+
+if __name__ == "__main__":
+    ptable = PairTabulate(lj_energy, lj_force)
+    ptable.run('LJ_11')
+    epsilon = 1.0
+    sigma = 1.5
+    ptable.run('LJ_12')
diff --git a/tools/tabulate/pair_zbladd_tabulate.py b/tools/tabulate/pair_zbladd_tabulate.py
new file mode 100755
index 0000000000..2791b1858f
--- /dev/null
+++ b/tools/tabulate/pair_zbladd_tabulate.py
@@ -0,0 +1,59 @@
+#!/usr/bin/env python
+
+from tabulate import PairTabulate
+
+################################################################################
+import math
+
+# this table contains a correction to be added to the Al_zhou.eam.alloy potential via hybrid/overlay
+# the purpose is to smoothly replace the original pairwise repulsion with the ZBL potential.
+# the combined potential switches from ZBL to EAM w/o embedding and then subtracts the full EAM term.
+# this way the table can be added to the eam/alloy pair style via hybrid/overlay
+# due to using a Fermi-like switching function (tanh()) there are no discontinuities in energy or force
+
+def eam_2body(r):
+    biga  = 0.251519 # metal units
+    bigb  = 0.313394 # metal units
+    rzero = 2.886166
+    alpha = 6.942419
+    beta  = 3.702623
+    lamda = 0.790264
+    kappa = 0.395132
+    return (biga * math.exp(-alpha * (r/rzero - 1.0))) / (1.0 + math.pow(r/rzero - kappa, 20)) \
+         - (bigb * math.exp(-beta  * (r/rzero - 1.0))) / (1.0 + math.pow(r/rzero - lamda, 20))
+
+def zbl_energy(r):
+    qqr2e = 14.399645  # for metal units
+    pzbl = 0.23
+    a0 = 0.46850
+    c1 = 0.02817
+    c2 = 0.28022
+    c3 = 0.50986
+    c4 = 0.18175
+    d1 = 0.20162
+    d2 = 0.40290
+    d3 = 0.94229
+    d4 = 3.19980
+
+    zi = 13.0  # aluminium
+    zj = 13.0  # aluminium
+
+    prefactor = zi * zj * qqr2e / r
+    rbya = r * (math.pow(zi, pzbl) + math.pow(zj, pzbl)) / a0
+    f = prefactor * (c4*math.exp(-d4*rbya) + c3*math.exp(-d3*rbya) \
+                     + c2*math.exp(-d2*rbya) + c1*math.exp(-d1*rbya))
+    return f
+
+def combined(r):
+    rmid = 2.886166
+    switch_on = 0.5*(math.tanh(math.exp(1.0)*(r - rmid))+1.0)
+    return (1.0-switch_on)*zbl_energy(r) + (switch_on-1.0)*eam_2body(r)
+
+################################################################################
+
+if __name__ == "__main__":
+    ptable = PairTabulate(combined, units='metal', \
+                          comment='Correct Al_zhou EAM with ZBL using hybrid/overlay')
+    ptable.run('AL_EAM_ZBL_CORR')
+
+# NOTE use/create table with an outer cutoff of 10.1025 to match the EAM potential cutoff.
diff --git a/tools/tabulate/tabulate.py b/tools/tabulate/tabulate.py
new file mode 100755
index 0000000000..3bba7c2ecf
--- /dev/null
+++ b/tools/tabulate/tabulate.py
@@ -0,0 +1,284 @@
+#!/usr/bin/env python
+# ----------------------------------------------------------------------
+#   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+#   https://www.lammps.org/ Sandia National Laboratories
+#   LAMMPS Development team: developers@lammps.org
+#
+#   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+#   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+#   certain rights in this software.  This software is distributed under
+#   the GNU General Public License.
+#
+#   See the README file in the top-level LAMMPS directory.
+# -------------------------------------------------------------------------
+"""
+Python classes and support functions to generate tabulated potential files for LAMMPS.
+"""
+
+# for python2/3 compatibility
+from __future__ import print_function
+
+import sys
+import argparse
+from os import path
+from datetime import datetime
+
+########################################################################
+
+def numdiff(x, func):
+    """ Get the value of the first derivative of a function 'func(x)' at 'x'
+        from numerical differentiation."""
+
+    # optimal delta x value for 2-point numerical differentiation of two floating point numbers
+    epsilon = 6.05504e-6
+    fval1 = func(x - epsilon)
+    fval2 = func(x + epsilon)
+    return 0.5 * (fval2-fval1) / epsilon
+
+########################################################################
+
+def mktable(tstyle, label, num, xmin, xmax, efunc, diff=False, ffunc=None):
+    """ Do the tabulation of the provided energy function. Compute force from
+    numerical differentiation if no force function is provided.  Also detect
+    minimum for use to determine potential shifting in bonded potentials."""
+
+    # must use numerical differentiation if no force function provided
+    if not ffunc:
+        diff = True
+
+    print("# Creating %s table %s with %d points from %g to %g" % (tstyle, label, num, xmin, xmax))
+
+    table = []
+    delx = (xmax - xmin) / (float(num) - 1.0)
+    emin = 999999999.0
+    xzero = 0.0
+
+    for i in range(0,num):
+        x = xmin + i*delx
+        energy = efunc(x)
+        if energy < emin:
+            emin = energy
+            xzero = x
+        if diff:
+            force = -numdiff(x, efunc)
+        else:
+            force = ffunc(x)
+        table.append([i+1, x, energy, force])
+
+    return table, xzero
+
+
+########################################################################
+# base class with shared functionality
+class Tabulate(object):
+    """Base tabulation class. Contains all shared functionality: common argument parsing,
+    output file handling, table writing"""
+
+    def __init__(self, style, efunc, ffunc=None, units=None, comment=None):
+        self.fp = sys.stdout
+        self.tstyle = style
+        self.energyfunc = efunc
+        self.forcefunc = ffunc
+        self.units = units
+        self.comment = comment
+        self.eshift = 0.0
+        self.args = None
+        self.diff = True
+
+        self.parser = argparse.ArgumentParser(description='Tool to generate tabulated '
+                                              + self.tstyle + ' potential files for LAMMPS')
+        self.parser.add_argument('--num-points', '-n', dest='num', default=1000, type=int,
+                                 help="Number of tabulated points")
+        self.parser.add_argument('--filename', '-f', dest='filename', default='-',
+                                 help="Name of output file")
+        self.parser.add_argument('--diff-num', '-d', dest='diff',default=False,
+                                 action='store_true',
+                                 help="Differentiate energy function numerically")
+        self.parser.add_argument('--inner', '-i', dest='xmin', required=True, type=float,
+                                 help="Inner cutoff of table")
+        self.parser.add_argument('--outer', '-o', dest='xmax', required=True, type=float,
+                                 help="Outer cutoff of table")
+
+    def openfile(self, label):
+        """Open table file, if needed and print label for new table entry"""
+        if self.args and self.args.filename != '-':
+            try:
+                if path.isfile(self.args.filename):
+                    self.fp = open(self.args.filename, 'a')
+                    print("# Appending table to file " + self.args.filename)
+                else:
+                    self.fp = open(self.args.filename, 'w')
+                    print("# Writing table to new file " + self.args.filename)
+                    self.fp.write('# DATE: ' + datetime.now().date().isoformat())
+                    if self.units:
+                        self.fp.write(' UNITS: ' + str(self.units))
+                    if self.comment:
+                        self.fp.write(' COMMENT: ' + str(self.comment) + '\n')
+            except IOError:
+                sys.exit("Cannot open file %s for writing table data" % self.args.filename)
+        self.fp.write('\n' + label + '\n')
+
+    def writetable(self, table, offset):
+        """ Formatted output tabulated data with 4 columns"""
+        for i,r,energy,force in table:
+            self.fp.write("%8d %- 22.15g %- 22.15g %- 22.15g\n" % (i, r, energy - offset, force))
+
+    def helpexit(self, text):
+        """ Convenience function to exit program with error and help message"""
+        sys.exit('\n' + text + '\n\n' + self.parser.format_help())
+
+################################################################################
+# create tabulation for pair styles
+class PairTabulate(Tabulate):
+    def __init__(self, efunc, ffunc=None, units=None, comment=None):
+        super(PairTabulate, self).__init__('pair', efunc, ffunc, units, comment)
+        self.parser.add_argument('--eshift', '-e', dest='eshift', default=False,
+                                 action='store_true',
+                                 help="Shift potential energy to be zero at outer cutoff")
+        try:
+            self.args = self.parser.parse_args()
+        except argparse.ArgumentError:
+            sys.exit()
+
+    def run(self, label):
+        # sanity checks
+        if self.args.num < 2:
+            self.helpexit('Expect 2 or more points in table for tabulation')
+        if self.args.xmin <= 0.0:
+            self.helpexit('Inner tabulation cutoff must be > 0 for pair style table')
+        if self.args.xmax <= self.args.xmin:
+            self.helpexit('Outer cutoff must be larger than inner cutoff')
+
+        self.diff = self.args.diff
+        if not self.forcefunc:
+            self.diff = True
+        offset = 0.0
+        if self.args.eshift:
+            offset=self.energyfunc(self.args.xmax)
+
+        table, dummy = mktable(self.tstyle, label, self.args.num, self.args.xmin, self.args.xmax,
+                               self.energyfunc, self.args.diff, self.forcefunc)
+
+        # open table file
+        self.openfile(label)
+
+        # write pair style specific header
+        if self.forcefunc:
+            diffmin = -numdiff(self.args.xmin, self.forcefunc)
+            diffmax = -numdiff(self.args.xmax, self.forcefunc)
+            self.fp.write("N %d R %g %g FPRIME %- 22.15g %- 22.15g\n\n"
+                          % (self.args.num, self.args.xmin, self.args.xmax, diffmin, diffmax))
+        else:
+            self.fp.write("N %d R %g %g\n\n" % (self.args.num, self.args.xmin, self.args.xmax))
+
+        self.writetable(table, offset)
+        if self.args.filename != '-':
+            self.fp.close()
+
+
+################################################################################
+# shared functionality to create tabulation for bond or angle styles
+class BondAngleTabulate(Tabulate):
+    def __init__(self, style, efunc, ffunc=None, units=None, comment=None):
+        super(BondAngleTabulate, self).__init__(style, efunc, ffunc, units, comment)
+        self.parser.add_argument('--eshift', '-e', dest='eshift', default=False,
+                                 action='store_true',
+                                 help="Shift potential energy to be zero at minimum")
+        idx = [a.dest for a in self.parser._actions].index('xmin')
+        self.parser._actions[idx].required=False
+        self.parser._actions[idx].default=0.0
+        if style == 'angle':
+            idx = [a.dest for a in self.parser._actions].index('xmax')
+            self.parser._actions[idx].required=False
+            self.parser._actions[idx].default=180.0
+        try:
+            self.args = self.parser.parse_args()
+        except argparse.ArgumentError:
+            sys.exit()
+
+    def run(self, label):
+        # sanity checks
+        if self.args.num < 2:
+            self.helpexit('Expect 2 or more points in table for tabulation')
+        if self.args.xmin < 0.0:
+            self.helpexit('Inner cutoff must not be negative')
+        if self.tstyle == 'angle' and self.args.xmax > 180.0:
+            self.helpexit('Outer cutoff must not be larger than 180.0 degrees')
+
+        self.diff = self.args.diff
+        if not self.forcefunc:
+            self.diff = True
+
+        table, xzero = mktable(self.tstyle, label, self.args.num, self.args.xmin, self.args.xmax,
+                               self.energyfunc, self.args.diff, self.forcefunc)
+        print("# Minimum energy of tabulated potential is at %g" % xzero)
+        offset = 0.0
+        if self.args.eshift:
+            offset=self.energyfunc(xzero)
+
+        self.openfile(label)
+
+        if self.forcefunc:
+            diffmin = -numdiff(self.args.xmin, self.forcefunc)
+            diffmax = -numdiff(self.args.xmax, self.forcefunc)
+            self.fp.write("N %d FP %- 22.15g %- 22.15g EQ %g\n\n" %
+                          (self.args.num, diffmin, diffmax, xzero))
+        else:
+            self.fp.write("N %d EQ %g\n\n" % (self.args.num, xzero))
+
+        self.writetable(table, offset)
+        if self.args.filename != '-':
+            self.fp.close()
+
+################################################################################
+class BondTabulate(BondAngleTabulate):
+    def __init__(self, efunc, ffunc=None, units=None, comment=None):
+        super(BondTabulate, self).__init__('bond', efunc, ffunc, units, comment)
+
+################################################################################
+class AngleTabulate(BondAngleTabulate):
+    def __init__(self, efunc, ffunc=None, units=None, comment=None):
+        super(AngleTabulate, self).__init__('angle', efunc, ffunc, units, comment)
+
+################################################################################
+# create tabulation for dihdedral
+class DihedralTabulate(Tabulate):
+    def __init__(self, efunc, ffunc=None, units=None, comment=None):
+        super(DihedralTabulate, self).__init__('dihedral', efunc, ffunc, units, comment)
+        idx = [a.dest for a in self.parser._actions].index('xmin')
+        self.parser._actions[idx].required=False
+        self.parser._actions[idx].default=-180.0
+        idx = [a.dest for a in self.parser._actions].index('xmax')
+        self.parser._actions[idx].required=False
+        self.parser._actions[idx].default=179.999999
+        try:
+            self.args = self.parser.parse_args()
+        except argparse.ArgumentError:
+            sys.exit()
+
+    def run(self, label):
+        # sanity checks
+        if self.args.num < 2:
+            self.helpexit('Expect 2 or more points in table for tabulation')
+        if self.args.xmin < -180 or self.args.xmin > 0.0:
+            self.helpexit('Inner cutoff must be within -180.0 and 0.0 degrees')
+        if self.args.xmax < 0.0 or self.args.xmin > 360.0:
+            self.helpexit('Outer cutoff must be within 0.0 and 360.0 degrees')
+        if (self.args.xmax - self.args.xmin) >= 360.0:
+            self.helpexit('Inner and outer cutoff range must be less than 360.0 degrees')
+
+        self.diff = self.args.diff
+        if not self.forcefunc:
+            self.diff = True
+
+        table, dummy = mktable(self.tstyle, label, self.args.num, self.args.xmin, self.args.xmax,
+                               self.energyfunc, self.args.diff, self.forcefunc)
+        self.openfile(label)
+        self.fp.write("N %d DEGREES \n\n" % (self.args.num))
+        self.writetable(table, 0.0)
+        if self.args.filename != '-':
+            self.fp.close()
+
+################################################################################
+if __name__ == "__main__":
+    sys.exit("The tabulate module is not meant to be executed directly")

From c55a15c4dc12d913743250e77ac63b944034d78a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 28 Dec 2022 17:39:38 -0500
Subject: [PATCH 255/488] make AWPMD compatible with MSVC and c++-linalg on
 Windows

---
 lib/awpmd/ivutils/include/erf.h               | 19 ------
 lib/awpmd/ivutils/include/lapack_inter.h      | 67 +++++++------------
 lib/awpmd/systems/interact/TCP/wpmd.h         |  2 -
 lib/awpmd/systems/interact/TCP/wpmd_split.cpp |  2 -
 4 files changed, 25 insertions(+), 65 deletions(-)
 delete mode 100644 lib/awpmd/ivutils/include/erf.h

diff --git a/lib/awpmd/ivutils/include/erf.h b/lib/awpmd/ivutils/include/erf.h
deleted file mode 100644
index b1cdbcb9dc..0000000000
--- a/lib/awpmd/ivutils/include/erf.h
+++ /dev/null
@@ -1,19 +0,0 @@
-# ifndef ERF_H
-# define ERF_H
-
-# ifdef _WIN32
-
-# ifdef __cplusplus
-extern "C" {
-# endif
-
-double erf(double x);
-double erfc(double x);
-
-# ifdef __cplusplus
-}
-# endif
-
-# endif
-
-# endif
diff --git a/lib/awpmd/ivutils/include/lapack_inter.h b/lib/awpmd/ivutils/include/lapack_inter.h
index ac3e062b5b..a48ea5d821 100644
--- a/lib/awpmd/ivutils/include/lapack_inter.h
+++ b/lib/awpmd/ivutils/include/lapack_inter.h
@@ -1,53 +1,36 @@
 // Interface for LAPACK function
 
-# ifndef LAPACK_INTER_H
-# define LAPACK_INTER_H
+#ifndef LAPACK_INTER_H
+#define LAPACK_INTER_H
 
 #include <complex>
 typedef int lapack_int;
 typedef complex<float> lapack_complex_float;
 typedef complex<double> lapack_complex_double;
 
-#if defined(_WIN32) && !defined(__MINGW32__)
+#define DGETRF dgetrf_
+#define DGETRS dgetrs_
+#define DGETRI dgetri_
+#define ZPPTRF zpptrf_
+#define ZPPTRI zpptri_
 
-  //#define MKL_Complex8 lapack_complex_float
-  //#define MKL_Complex16 lapack_complex_double
-  #include "mkl.h"
-
-  inline void ZPPTRF( char* uplo, const lapack_int* n, lapack_complex_double* ap, lapack_int* info ) {
-    ZPPTRF(uplo, (int*)n, (MKL_Complex16*)ap, (int*)info);
-  }
-  inline void ZPPTRI( char* uplo, const lapack_int* n, lapack_complex_double* ap, lapack_int* info ){
-     ZPPTRI(uplo, (int*)n, (MKL_Complex16*)ap, (int*)info);
-  }
-
-#else
-
-  #define DGETRF dgetrf_
-  #define DGETRS dgetrs_
-  #define DGETRI dgetri_
-  #define ZPPTRF zpptrf_
-  #define ZPPTRI zpptri_
-
-  #ifdef __cplusplus
-  extern "C" {
-  #endif /* __cplusplus */
-  void dgetrf_( const lapack_int* m, const lapack_int* n, double* a, const lapack_int* lda,
-             lapack_int* ipiv, lapack_int* info );
-  void dgetrs_( const char* trans, const lapack_int* n, const lapack_int* nrhs,
-             const double* a, const lapack_int* lda, const lapack_int* ipiv,
-             double* b, const lapack_int* ldb, lapack_int* info );
-  void dgetri_( const lapack_int* n, double* a, const lapack_int* lda,
-             const lapack_int* ipiv, double* work, const lapack_int* lwork,
-             lapack_int* info );
-  void zpptrf_( const char* uplo, const lapack_int* n, lapack_complex_double* ap,
-             lapack_int* info );
-  void zpptri_( const char* uplo, const lapack_int* n, lapack_complex_double* ap,
-             lapack_int* info );
-  #ifdef __cplusplus
-  }
-  #endif /* __cplusplus */
-
-#endif
+#ifdef __cplusplus
+extern "C" {
+#endif /* __cplusplus */
+void dgetrf_(const lapack_int *m, const lapack_int *n, double *a,
+             const lapack_int *lda, lapack_int *ipiv, lapack_int *info);
+void dgetrs_(const char *trans, const lapack_int *n, const lapack_int *nrhs,
+             const double *a, const lapack_int *lda, const lapack_int *ipiv,
+             double *b, const lapack_int *ldb, lapack_int *info);
+void dgetri_(const lapack_int *n, double *a, const lapack_int *lda,
+             const lapack_int *ipiv, double *work, const lapack_int *lwork,
+             lapack_int *info);
+void zpptrf_(const char *uplo, const lapack_int *n, lapack_complex_double *ap,
+             lapack_int *info);
+void zpptri_(const char *uplo, const lapack_int *n, lapack_complex_double *ap,
+             lapack_int *info);
+#ifdef __cplusplus
+}
+#endif /* __cplusplus */
 
 #endif /* lapack_intER_H */
diff --git a/lib/awpmd/systems/interact/TCP/wpmd.h b/lib/awpmd/systems/interact/TCP/wpmd.h
index 4c65440014..06ac5886c3 100644
--- a/lib/awpmd/systems/interact/TCP/wpmd.h
+++ b/lib/awpmd/systems/interact/TCP/wpmd.h
@@ -149,10 +149,8 @@
 # include "pairhash.h"
 # include "TCP/tcpdefs.h"
 # include "wavepacket.h"
-# include "erf.h"
 # include "cerf.h"
 
-
 using namespace std;
 
 # include "lapack_inter.h"
diff --git a/lib/awpmd/systems/interact/TCP/wpmd_split.cpp b/lib/awpmd/systems/interact/TCP/wpmd_split.cpp
index f85b1ebf59..46a5776fef 100644
--- a/lib/awpmd/systems/interact/TCP/wpmd_split.cpp
+++ b/lib/awpmd/systems/interact/TCP/wpmd_split.cpp
@@ -1,6 +1,4 @@
 # include "wpmd_split.h"
-//# include "erf.h"
-
 
 void AWPMD_split::resize(int flag){
   for(int s=0;s<2;s++){

From 6f36d21a04224c31006ae6f96a5a985421f0399c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 11 Jan 2023 21:34:42 -0500
Subject: [PATCH 256/488] GPU library updates

---
 lib/gpu/Makefile.linux       | 6 ++++++
 lib/gpu/Makefile.linux_multi | 6 +++++-
 lib/gpu/geryon/nvd_macros.h  | 7 +++++++
 3 files changed, 18 insertions(+), 1 deletion(-)

diff --git a/lib/gpu/Makefile.linux b/lib/gpu/Makefile.linux
index bed6848980..3c37672e01 100644
--- a/lib/gpu/Makefile.linux
+++ b/lib/gpu/Makefile.linux
@@ -45,6 +45,12 @@ CUDA_ARCH = -arch=sm_60
 #CUDA_ARCH = -arch=sm_80
 #CUDA_ARCH = -arch=sm_86
 
+# Lovelace hardware
+#CUDA_ARCH = -arch=sm_89
+
+# Hopper hardware
+#CUDA_ARCH = -arch=sm_90
+
 # this setting should match LAMMPS Makefile
 # one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL
 
diff --git a/lib/gpu/Makefile.linux_multi b/lib/gpu/Makefile.linux_multi
index fda640221f..3299bbec3a 100644
--- a/lib/gpu/Makefile.linux_multi
+++ b/lib/gpu/Makefile.linux_multi
@@ -37,13 +37,17 @@ CUDA_ARCH = -arch=sm_50
 #CUDA_ARCH = -arch=sm_80
 #CUDA_ARCH = -arch=sm_86
 
+# Lovelace hardware
+#CUDA_ARCH = -arch=sm_89
+
 # Hopper hardware
 #CUDA_ARCH = -arch=sm_90
 
 CUDA_CODE = -gencode arch=compute_50,code=[sm_50,compute_50] -gencode arch=compute_52,code=[sm_52,compute_52] \
 	    -gencode arch=compute_60,code=[sm_60,compute_60] -gencode arch=compute_61,code=[sm_61,compute_61] \
 	    -gencode arch=compute_70,code=[sm_70,compute_70] -gencode arch=compute_75,code=[sm_75,compute_75] \
-	    -gencode arch=compute_80,code=[sm_80,compute_80] -gencode arch=compute_86,code=[sm_86,compute_86]
+	    -gencode arch=compute_80,code=[sm_80,compute_80] -gencode arch=compute_86,code=[sm_86,compute_86] \
+	  # -gencode arch=compute_89,code=[sm_89,compute_89] -gencode arch=compute_90,code=[sm_90,compute_90]
 
 CUDA_ARCH += $(CUDA_CODE)
 
diff --git a/lib/gpu/geryon/nvd_macros.h b/lib/gpu/geryon/nvd_macros.h
index 5c1f7f25d5..ac2e6cc682 100644
--- a/lib/gpu/geryon/nvd_macros.h
+++ b/lib/gpu/geryon/nvd_macros.h
@@ -7,6 +7,13 @@
 
 #define CUDA_INT_TYPE size_t
 
+// Use the primary context for GPU access to enable compatibility with tools
+// like OpenMPI accessing the GPU through the runtime interface.
+// Set to 0 to revert to old behavior
+#ifndef GERYON_NVD_PRIMARY_CONTEXT
+#define GERYON_NVD_PRIMARY_CONTEXT 1
+#endif
+
 #ifdef MPI_GERYON
 #include "mpi.h"
 #define NVD_GERYON_EXIT do {                                               \

From a9be4906b74e6420081c7579410ddf184d985f88 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 11 Jan 2023 21:41:43 -0500
Subject: [PATCH 257/488] import safer ghost cutoff determination for manybody
 GPU styles from upstream

---
 src/GPU/pair_sw_gpu.cpp          | 8 +++++---
 src/GPU/pair_tersoff_gpu.cpp     | 8 +++++---
 src/GPU/pair_tersoff_mod_gpu.cpp | 8 +++++---
 src/GPU/pair_tersoff_zbl_gpu.cpp | 8 +++++---
 src/GPU/pair_vashishta_gpu.cpp   | 8 +++++---
 5 files changed, 25 insertions(+), 15 deletions(-)

diff --git a/src/GPU/pair_sw_gpu.cpp b/src/GPU/pair_sw_gpu.cpp
index e79221fadd..67c52e0602 100644
--- a/src/GPU/pair_sw_gpu.cpp
+++ b/src/GPU/pair_sw_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
@@ -219,9 +219,11 @@ void PairSWGPU::init_style()
 
   if (gpu_mode == GPU_FORCE)
     neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_GHOST);
-  if (comm->cutghostuser < (2.0 * cutmax + neighbor->skin)) {
+  if (comm->get_comm_cutoff() < (2.0 * cutmax + neighbor->skin)) {
     comm->cutghostuser = 2.0 * cutmax + neighbor->skin;
-    if (comm->me == 0) error->warning(FLERR, "Increasing communication cutoff for GPU style");
+    if (comm->me == 0)
+      error->warning(FLERR, "Increasing communication cutoff to {:.8} for GPU pair style",
+                     comm->cutghostuser);
   }
 }
 
diff --git a/src/GPU/pair_tersoff_gpu.cpp b/src/GPU/pair_tersoff_gpu.cpp
index ad4275cfac..9f0c8fa883 100644
--- a/src/GPU/pair_tersoff_gpu.cpp
+++ b/src/GPU/pair_tersoff_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
@@ -223,9 +223,11 @@ void PairTersoffGPU::init_style()
 
   if (gpu_mode == GPU_FORCE)
     neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_GHOST);
-  if (comm->cutghostuser < (2.0 * cutmax + neighbor->skin)) {
+  if (comm->get_comm_cutoff() < (2.0 * cutmax + neighbor->skin)) {
     comm->cutghostuser = 2.0 * cutmax + neighbor->skin;
-    if (comm->me == 0) error->warning(FLERR, "Increasing communication cutoff for GPU style");
+    if (comm->me == 0)
+      error->warning(FLERR, "Increasing communication cutoff to {:.8} for GPU pair style",
+                     comm->cutghostuser);
   }
 }
 
diff --git a/src/GPU/pair_tersoff_mod_gpu.cpp b/src/GPU/pair_tersoff_mod_gpu.cpp
index 3c1220771a..15bfc9a85e 100644
--- a/src/GPU/pair_tersoff_mod_gpu.cpp
+++ b/src/GPU/pair_tersoff_mod_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
@@ -221,9 +221,11 @@ void PairTersoffMODGPU::init_style()
 
   if (gpu_mode == GPU_FORCE)
     neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_GHOST);
-  if (comm->cutghostuser < (2.0 * cutmax + neighbor->skin)) {
+  if (comm->get_comm_cutoff() < (2.0 * cutmax + neighbor->skin)) {
     comm->cutghostuser = 2.0 * cutmax + neighbor->skin;
-    if (comm->me == 0) error->warning(FLERR, "Increasing communication cutoff for GPU style");
+    if (comm->me == 0)
+      error->warning(FLERR, "Increasing communication cutoff to {:.8} for GPU pair style",
+                     comm->cutghostuser);
   }
 }
 
diff --git a/src/GPU/pair_tersoff_zbl_gpu.cpp b/src/GPU/pair_tersoff_zbl_gpu.cpp
index c7b605ae0d..68b0d9dfa7 100644
--- a/src/GPU/pair_tersoff_zbl_gpu.cpp
+++ b/src/GPU/pair_tersoff_zbl_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
@@ -239,9 +239,11 @@ void PairTersoffZBLGPU::init_style()
 
   if (gpu_mode == GPU_FORCE)
     neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_GHOST);
-  if (comm->cutghostuser < (2.0 * cutmax + neighbor->skin)) {
+  if (comm->get_comm_cutoff() < (2.0 * cutmax + neighbor->skin)) {
     comm->cutghostuser = 2.0 * cutmax + neighbor->skin;
-    if (comm->me == 0) error->warning(FLERR, "Increasing communication cutoff for GPU style");
+    if (comm->me == 0)
+      error->warning(FLERR, "Increasing communication cutoff to {:.8} for GPU pair style",
+                     comm->cutghostuser);
   }
 }
 
diff --git a/src/GPU/pair_vashishta_gpu.cpp b/src/GPU/pair_vashishta_gpu.cpp
index 5b517b613c..0fb0491ad3 100644
--- a/src/GPU/pair_vashishta_gpu.cpp
+++ b/src/GPU/pair_vashishta_gpu.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
@@ -218,9 +218,11 @@ void PairVashishtaGPU::init_style()
 
   if (gpu_mode == GPU_FORCE)
     neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_GHOST);
-  if (comm->cutghostuser < (2.0 * cutmax + neighbor->skin)) {
+  if (comm->get_comm_cutoff() < (2.0 * cutmax + neighbor->skin)) {
     comm->cutghostuser = 2.0 * cutmax + neighbor->skin;
-    if (comm->me == 0) error->warning(FLERR, "Increasing communication cutoff for GPU style");
+    if (comm->me == 0)
+      error->warning(FLERR, "Increasing communication cutoff to {:.8} for GPU pair style",
+                     comm->cutghostuser);
   }
 }
 

From cb7544a6158a28c6170848fa0eb623ee69504e86 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 11 Jan 2023 21:41:58 -0500
Subject: [PATCH 258/488] import modernization from upstream

---
 src/H5MD/dump_h5md.cpp | 33 ++++++++++++++-------------------
 src/H5MD/dump_h5md.h   |  6 +++---
 2 files changed, 17 insertions(+), 22 deletions(-)

diff --git a/src/H5MD/dump_h5md.cpp b/src/H5MD/dump_h5md.cpp
index 868dd81093..21c02bfc23 100644
--- a/src/H5MD/dump_h5md.cpp
+++ b/src/H5MD/dump_h5md.cpp
@@ -2,7 +2,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
@@ -73,23 +73,24 @@ DumpH5MD::DumpH5MD(LAMMPS *lmp, int narg, char **arg) : Dump(lmp, narg, arg)
   format_default = nullptr;
   flush_flag = 0;
   unwrap_flag = 0;
-  datafile_from_dump = -1;
-  author_name=nullptr;
+  other_dump = nullptr;
+  author_name = nullptr;
 
   every_dump = utils::inumeric(FLERR,arg[3],false,lmp);
   every_position = every_image = -1;
   every_velocity = every_force = every_species = -1;
   every_charge = -1;
 
-  do_box=true;
-  create_group=true;
+  do_box = true;
+  create_group = true;
 
   bool box_is_set, create_group_is_set;
   box_is_set = create_group_is_set = false;
-  int iarg=5;
+  int iarg = 5;
   int n_parsed, default_every;
-  size_one=0;
-  if (every_dump==0) default_every=0; else default_every=1;
+  size_one = 0;
+  if (every_dump==0) default_every=0;
+  else default_every=1;
 
   while (iarg<narg) {
     if (strcmp(arg[iarg], "position")==0) {
@@ -140,11 +141,8 @@ DumpH5MD::DumpH5MD(LAMMPS *lmp, int narg, char **arg) : Dump(lmp, narg, arg)
       }
       if (box_is_set||create_group_is_set)
         error->all(FLERR, "Cannot set file_from in dump h5md after box or create_group");
-      int idump;
-      for (idump = 0; idump < output->ndump; idump++)
-        if (strcmp(arg[iarg+1],output->dump[idump]->id) == 0) break;
-      if (idump == output->ndump) error->all(FLERR,"Cound not find dump_modify ID");
-      datafile_from_dump = idump;
+      other_dump = dynamic_cast<DumpH5MD *>(output->get_dump_by_id(arg[iarg+1]));
+      if (!other_dump) error->all(FLERR,"Cound not find dump_modify H5MD dump ID {}", arg[iarg+1]);
       do_box=false;
       create_group=false;
       iarg+=2;
@@ -166,9 +164,8 @@ DumpH5MD::DumpH5MD(LAMMPS *lmp, int narg, char **arg) : Dump(lmp, narg, arg)
       if (iarg+1>=narg) {
         error->all(FLERR, "Invalid number of arguments in dump h5md");
       }
-      if (author_name==nullptr) {
-        author_name = new char[strlen(arg[iarg])+1];
-        strcpy(author_name, arg[iarg+1]);
+      if (!author_name) {
+        author_name = utils::strdup(arg[iarg+1]);
       } else {
         error->all(FLERR, "Illegal dump h5md command: author argument repeated");
       }
@@ -262,7 +259,7 @@ void DumpH5MD::openfile()
   }
 
   if (me == 0) {
-    if (datafile_from_dump<0) {
+    if (!other_dump) {
       if (author_name==nullptr) {
         datafile = h5md_create_file(filename, "N/A", nullptr, "lammps", LAMMPS_VERSION);
       } else {
@@ -296,8 +293,6 @@ void DumpH5MD::openfile()
         h5md_write_string_attribute(particles_data.group, "charge", "type", "effective");
       }
     } else {
-      DumpH5MD* other_dump;
-      other_dump=(DumpH5MD*)output->dump[datafile_from_dump];
       datafile = other_dump->datafile;
       group_name_length = strlen(group->names[igroup]);
       group_name = new char[group_name_length];
diff --git a/src/H5MD/dump_h5md.h b/src/H5MD/dump_h5md.h
index 6634cdb8ae..1a3988aac4 100644
--- a/src/H5MD/dump_h5md.h
+++ b/src/H5MD/dump_h5md.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
@@ -35,9 +35,9 @@ class DumpH5MD : public Dump {
   int natoms, ntotal;
   int unwrap_flag;    // 1 if atom coords are unwrapped, 0 if no
   h5md_file datafile;
-  int datafile_from_dump;
   h5md_particles_group particles_data;
   char *author_name;
+  DumpH5MD *other_dump;
 
   bool do_box;
   bool create_group;
@@ -60,7 +60,7 @@ class DumpH5MD : public Dump {
   void init_style() override;
   int modify_param(int, char **) override;
   void openfile() override;
-  void write_header(bigint) override {};
+  void write_header(bigint) override{};
   void pack(tagint *) override;
   void write_data(int, double *) override;
 

From fa22aef31baac7215f3105aee32f1a05b7b5234a Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Fri, 7 Oct 2022 16:25:38 -0600
Subject: [PATCH 259/488] Fix obscure bug in Kokkos neigh list build

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

diff --git a/src/KOKKOS/npair_copy_kokkos.cpp b/src/KOKKOS/npair_copy_kokkos.cpp
index 5750b5c50f..55c1d52596 100644
--- a/src/KOKKOS/npair_copy_kokkos.cpp
+++ b/src/KOKKOS/npair_copy_kokkos.cpp
@@ -63,6 +63,7 @@ void NPairCopyKokkos<DeviceType>::copy_to_kokkos(NeighList *list)
   list_kk->d_ilist = listcopy_kk->d_ilist;
   list_kk->d_numneigh = listcopy_kk->d_numneigh;
   list_kk->d_neighbors = listcopy_kk->d_neighbors;
+  list_kk->maxneighs = listcopy_kk->maxneighs;
 }
 
 /* ---------------------------------------------------------------------- */

From 4b0de8781373c7b75005f0f49da3a763b4e2c087 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 11 Jan 2023 21:59:35 -0500
Subject: [PATCH 260/488] silence compiler warning

---
 src/KOKKOS/pair_reaxff_kokkos.cpp | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/src/KOKKOS/pair_reaxff_kokkos.cpp b/src/KOKKOS/pair_reaxff_kokkos.cpp
index 5f51d581b7..29d5d611a6 100644
--- a/src/KOKKOS/pair_reaxff_kokkos.cpp
+++ b/src/KOKKOS/pair_reaxff_kokkos.cpp
@@ -3238,7 +3238,9 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxComputeTorsionPreproces
   const F_FLOAT inv_sin_ijk_rnd = 1.0 / sin_ijk_rnd;
   const F_FLOAT inv_sin_jil_rnd = 1.0 / sin_jil_rnd;
 
-  #pragma unroll
+#ifdef LMP_KOKKOS_GPU
+#pragma unroll
+#endif
   for (int d = 0; d < 3; d++) {
     // dcos_omega_di
     F_FLOAT dcos_omega_dk = ((htra-arg*hnra) * inv_rik) * delik[d] - dellk[d];

From ccef2931618ed006298d564f96bc6ffb078bf039 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 11 Jan 2023 22:11:53 -0500
Subject: [PATCH 261/488] remove obsolete comment

---
 src/Make.sh | 2 --
 1 file changed, 2 deletions(-)

diff --git a/src/Make.sh b/src/Make.sh
index c56430d9a1..e45dc2081d 100755
--- a/src/Make.sh
+++ b/src/Make.sh
@@ -12,8 +12,6 @@ LC_ALL=C
 export LC_ALL GREP_OPTIONS
 
 # function to create one style_*.h file
-# must whack *.d files that depend on style_*.h file,
-# else Make will not recreate them
 
 style () {
   list=`grep -sl $1 $2*.h`

From 536b2ab7e5fd71729b2e040f28f069330c8c00c7 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 11 Jan 2023 22:16:31 -0500
Subject: [PATCH 262/488] restore accidentally deleted file

---
 lib/awpmd/ivutils/include/erf.h | 19 +++++++++++++++++++
 1 file changed, 19 insertions(+)
 create mode 100644 lib/awpmd/ivutils/include/erf.h

diff --git a/lib/awpmd/ivutils/include/erf.h b/lib/awpmd/ivutils/include/erf.h
new file mode 100644
index 0000000000..b1cdbcb9dc
--- /dev/null
+++ b/lib/awpmd/ivutils/include/erf.h
@@ -0,0 +1,19 @@
+# ifndef ERF_H
+# define ERF_H
+
+# ifdef _WIN32
+
+# ifdef __cplusplus
+extern "C" {
+# endif
+
+double erf(double x);
+double erfc(double x);
+
+# ifdef __cplusplus
+}
+# endif
+
+# endif
+
+# endif

From aca2c52795d521b854131f13d25ee0260b9434f7 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 11 Jan 2023 22:25:25 -0500
Subject: [PATCH 263/488] update LAMMPS developer contact info

---
 unittest/c-library/test_main.cpp                    | 2 +-
 unittest/c-library/test_main.h                      | 2 +-
 unittest/commands/test_compute_global.cpp           | 2 +-
 unittest/commands/test_delete_atoms.cpp             | 2 +-
 unittest/commands/test_groups.cpp                   | 2 +-
 unittest/commands/test_kim_commands.cpp             | 2 +-
 unittest/commands/test_lattice_region.cpp           | 2 +-
 unittest/commands/test_regions.cpp                  | 2 +-
 unittest/commands/test_reset_ids.cpp                | 2 +-
 unittest/commands/test_simple_commands.cpp          | 2 +-
 unittest/commands/test_variables.cpp                | 2 +-
 unittest/force-styles/error_stats.cpp               | 2 +-
 unittest/force-styles/error_stats.h                 | 2 +-
 unittest/force-styles/test_angle_style.cpp          | 2 +-
 unittest/force-styles/test_bond_style.cpp           | 2 +-
 unittest/force-styles/test_config.h                 | 2 +-
 unittest/force-styles/test_config_reader.cpp        | 2 +-
 unittest/force-styles/test_config_reader.h          | 2 +-
 unittest/force-styles/test_dihedral_style.cpp       | 2 +-
 unittest/force-styles/test_fix_timestep.cpp         | 2 +-
 unittest/force-styles/test_improper_style.cpp       | 2 +-
 unittest/force-styles/test_main.cpp                 | 2 +-
 unittest/force-styles/test_main.h                   | 2 +-
 unittest/force-styles/test_pair_style.cpp           | 2 +-
 unittest/force-styles/yaml_reader.h                 | 2 +-
 unittest/force-styles/yaml_writer.cpp               | 2 +-
 unittest/force-styles/yaml_writer.h                 | 2 +-
 unittest/formats/compressed_dump_test.h             | 2 +-
 unittest/formats/compressed_dump_test_main.cpp      | 2 +-
 unittest/formats/test_atom_styles.cpp               | 2 +-
 unittest/formats/test_dump_atom.cpp                 | 2 +-
 unittest/formats/test_dump_atom_compressed.cpp      | 2 +-
 unittest/formats/test_dump_cfg.cpp                  | 2 +-
 unittest/formats/test_dump_cfg_compressed.cpp       | 2 +-
 unittest/formats/test_dump_custom.cpp               | 2 +-
 unittest/formats/test_dump_custom_compressed.cpp    | 2 +-
 unittest/formats/test_dump_local.cpp                | 2 +-
 unittest/formats/test_dump_local_compressed.cpp     | 2 +-
 unittest/formats/test_dump_netcdf.cpp               | 2 +-
 unittest/formats/test_dump_xyz_compressed.cpp       | 2 +-
 unittest/formats/test_eim_potential_file_reader.cpp | 2 +-
 unittest/formats/test_file_operations.cpp           | 2 +-
 unittest/formats/test_image_flags.cpp               | 2 +-
 unittest/formats/test_input_convert.cpp             | 2 +-
 unittest/formats/test_molecule_file.cpp             | 2 +-
 unittest/formats/test_pair_unit_convert.cpp         | 2 +-
 unittest/formats/test_potential_file_reader.cpp     | 2 +-
 unittest/formats/test_text_file_reader.cpp          | 2 +-
 unittest/python/test_python_package.cpp             | 2 +-
 unittest/testing/core.h                             | 2 +-
 unittest/testing/mpitesting.h                       | 2 +-
 unittest/testing/systems/melt.h                     | 2 +-
 unittest/testing/test_mpi_main.h                    | 2 +-
 unittest/testing/utils.h                            | 2 +-
 unittest/utils/test_argutils.cpp                    | 2 +-
 unittest/utils/test_fmtlib.cpp                      | 2 +-
 unittest/utils/test_mempool.cpp                     | 2 +-
 unittest/utils/test_tokenizer.cpp                   | 2 +-
 unittest/utils/test_utils.cpp                       | 2 +-
 59 files changed, 59 insertions(+), 59 deletions(-)

diff --git a/unittest/c-library/test_main.cpp b/unittest/c-library/test_main.cpp
index 72ecdd6ee1..ef1f921680 100644
--- a/unittest/c-library/test_main.cpp
+++ b/unittest/c-library/test_main.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/c-library/test_main.h b/unittest/c-library/test_main.h
index 3311277f1f..2cb72e1aff 100644
--- a/unittest/c-library/test_main.h
+++ b/unittest/c-library/test_main.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/commands/test_compute_global.cpp b/unittest/commands/test_compute_global.cpp
index e1e5df38ed..8d916f256a 100644
--- a/unittest/commands/test_compute_global.cpp
+++ b/unittest/commands/test_compute_global.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/commands/test_delete_atoms.cpp b/unittest/commands/test_delete_atoms.cpp
index 27cd2c6637..a8dce75f28 100644
--- a/unittest/commands/test_delete_atoms.cpp
+++ b/unittest/commands/test_delete_atoms.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/commands/test_groups.cpp b/unittest/commands/test_groups.cpp
index 7ce944faa0..09e8e1cdc9 100644
--- a/unittest/commands/test_groups.cpp
+++ b/unittest/commands/test_groups.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/commands/test_kim_commands.cpp b/unittest/commands/test_kim_commands.cpp
index 698fc9f1b7..5993c9b79f 100644
--- a/unittest/commands/test_kim_commands.cpp
+++ b/unittest/commands/test_kim_commands.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/commands/test_lattice_region.cpp b/unittest/commands/test_lattice_region.cpp
index b260b2f574..a378117e79 100644
--- a/unittest/commands/test_lattice_region.cpp
+++ b/unittest/commands/test_lattice_region.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/commands/test_regions.cpp b/unittest/commands/test_regions.cpp
index 973439095f..1984fd4ec4 100644
--- a/unittest/commands/test_regions.cpp
+++ b/unittest/commands/test_regions.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/commands/test_reset_ids.cpp b/unittest/commands/test_reset_ids.cpp
index 0a212677ae..c7b0d5993b 100644
--- a/unittest/commands/test_reset_ids.cpp
+++ b/unittest/commands/test_reset_ids.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/commands/test_simple_commands.cpp b/unittest/commands/test_simple_commands.cpp
index 0c262f1650..2193ffeea9 100644
--- a/unittest/commands/test_simple_commands.cpp
+++ b/unittest/commands/test_simple_commands.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/commands/test_variables.cpp b/unittest/commands/test_variables.cpp
index b269504f09..111733423c 100644
--- a/unittest/commands/test_variables.cpp
+++ b/unittest/commands/test_variables.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/force-styles/error_stats.cpp b/unittest/force-styles/error_stats.cpp
index a4a15deef2..df728e824f 100644
--- a/unittest/force-styles/error_stats.cpp
+++ b/unittest/force-styles/error_stats.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/force-styles/error_stats.h b/unittest/force-styles/error_stats.h
index 0b5fd47bb3..987a0585ae 100644
--- a/unittest/force-styles/error_stats.h
+++ b/unittest/force-styles/error_stats.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/force-styles/test_angle_style.cpp b/unittest/force-styles/test_angle_style.cpp
index 2b18ce3143..e50c28e968 100644
--- a/unittest/force-styles/test_angle_style.cpp
+++ b/unittest/force-styles/test_angle_style.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/force-styles/test_bond_style.cpp b/unittest/force-styles/test_bond_style.cpp
index ce38b2bb42..9c65412dd6 100644
--- a/unittest/force-styles/test_bond_style.cpp
+++ b/unittest/force-styles/test_bond_style.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/force-styles/test_config.h b/unittest/force-styles/test_config.h
index 2eb9bb27b7..b284052d6d 100644
--- a/unittest/force-styles/test_config.h
+++ b/unittest/force-styles/test_config.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/force-styles/test_config_reader.cpp b/unittest/force-styles/test_config_reader.cpp
index 2b11a0b16f..3f99f251a5 100644
--- a/unittest/force-styles/test_config_reader.cpp
+++ b/unittest/force-styles/test_config_reader.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/force-styles/test_config_reader.h b/unittest/force-styles/test_config_reader.h
index 9ecea935df..1af7589add 100644
--- a/unittest/force-styles/test_config_reader.h
+++ b/unittest/force-styles/test_config_reader.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/force-styles/test_dihedral_style.cpp b/unittest/force-styles/test_dihedral_style.cpp
index 08f3fdcc1e..0d43e86438 100644
--- a/unittest/force-styles/test_dihedral_style.cpp
+++ b/unittest/force-styles/test_dihedral_style.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/force-styles/test_fix_timestep.cpp b/unittest/force-styles/test_fix_timestep.cpp
index ed99e88b2a..d2e35b463f 100644
--- a/unittest/force-styles/test_fix_timestep.cpp
+++ b/unittest/force-styles/test_fix_timestep.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/force-styles/test_improper_style.cpp b/unittest/force-styles/test_improper_style.cpp
index d6572210b8..be92bd3bbb 100644
--- a/unittest/force-styles/test_improper_style.cpp
+++ b/unittest/force-styles/test_improper_style.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/force-styles/test_main.cpp b/unittest/force-styles/test_main.cpp
index 443f44940a..6183e50c57 100644
--- a/unittest/force-styles/test_main.cpp
+++ b/unittest/force-styles/test_main.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/force-styles/test_main.h b/unittest/force-styles/test_main.h
index a309c76e66..36bcd7bdff 100644
--- a/unittest/force-styles/test_main.h
+++ b/unittest/force-styles/test_main.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/force-styles/test_pair_style.cpp b/unittest/force-styles/test_pair_style.cpp
index 1873ad7a56..6b488cfdd6 100644
--- a/unittest/force-styles/test_pair_style.cpp
+++ b/unittest/force-styles/test_pair_style.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/force-styles/yaml_reader.h b/unittest/force-styles/yaml_reader.h
index c1fe40b8cd..97d83fc1c4 100644
--- a/unittest/force-styles/yaml_reader.h
+++ b/unittest/force-styles/yaml_reader.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/force-styles/yaml_writer.cpp b/unittest/force-styles/yaml_writer.cpp
index 197e08601f..d2ac74f00d 100644
--- a/unittest/force-styles/yaml_writer.cpp
+++ b/unittest/force-styles/yaml_writer.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/force-styles/yaml_writer.h b/unittest/force-styles/yaml_writer.h
index d347c73a23..be4861fcc0 100644
--- a/unittest/force-styles/yaml_writer.h
+++ b/unittest/force-styles/yaml_writer.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/formats/compressed_dump_test.h b/unittest/formats/compressed_dump_test.h
index 5cba2e507f..3c4376a5b8 100644
--- a/unittest/formats/compressed_dump_test.h
+++ b/unittest/formats/compressed_dump_test.h
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/formats/compressed_dump_test_main.cpp b/unittest/formats/compressed_dump_test_main.cpp
index 352b352dd2..345433033c 100644
--- a/unittest/formats/compressed_dump_test_main.cpp
+++ b/unittest/formats/compressed_dump_test_main.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/formats/test_atom_styles.cpp b/unittest/formats/test_atom_styles.cpp
index db584b842d..76cf97ebc0 100644
--- a/unittest/formats/test_atom_styles.cpp
+++ b/unittest/formats/test_atom_styles.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/formats/test_dump_atom.cpp b/unittest/formats/test_dump_atom.cpp
index 16118ac4f0..d503a81dd7 100644
--- a/unittest/formats/test_dump_atom.cpp
+++ b/unittest/formats/test_dump_atom.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/formats/test_dump_atom_compressed.cpp b/unittest/formats/test_dump_atom_compressed.cpp
index 9b9eeecf70..ea240ef4e4 100644
--- a/unittest/formats/test_dump_atom_compressed.cpp
+++ b/unittest/formats/test_dump_atom_compressed.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/formats/test_dump_cfg.cpp b/unittest/formats/test_dump_cfg.cpp
index 2b1e99b0f2..5dba0d1441 100644
--- a/unittest/formats/test_dump_cfg.cpp
+++ b/unittest/formats/test_dump_cfg.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/formats/test_dump_cfg_compressed.cpp b/unittest/formats/test_dump_cfg_compressed.cpp
index 885e3788eb..158e8926bf 100644
--- a/unittest/formats/test_dump_cfg_compressed.cpp
+++ b/unittest/formats/test_dump_cfg_compressed.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/formats/test_dump_custom.cpp b/unittest/formats/test_dump_custom.cpp
index 949f77859e..40ed9d48a7 100644
--- a/unittest/formats/test_dump_custom.cpp
+++ b/unittest/formats/test_dump_custom.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/formats/test_dump_custom_compressed.cpp b/unittest/formats/test_dump_custom_compressed.cpp
index 2fa8a9dd41..91d72e4483 100644
--- a/unittest/formats/test_dump_custom_compressed.cpp
+++ b/unittest/formats/test_dump_custom_compressed.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/formats/test_dump_local.cpp b/unittest/formats/test_dump_local.cpp
index 79f0389463..15c328cb27 100644
--- a/unittest/formats/test_dump_local.cpp
+++ b/unittest/formats/test_dump_local.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/formats/test_dump_local_compressed.cpp b/unittest/formats/test_dump_local_compressed.cpp
index 0dfb0ba71b..8523e99a30 100644
--- a/unittest/formats/test_dump_local_compressed.cpp
+++ b/unittest/formats/test_dump_local_compressed.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/formats/test_dump_netcdf.cpp b/unittest/formats/test_dump_netcdf.cpp
index c1a406c35c..5fd1eb7b2e 100644
--- a/unittest/formats/test_dump_netcdf.cpp
+++ b/unittest/formats/test_dump_netcdf.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/formats/test_dump_xyz_compressed.cpp b/unittest/formats/test_dump_xyz_compressed.cpp
index 08ef59ab06..ec47f0e180 100644
--- a/unittest/formats/test_dump_xyz_compressed.cpp
+++ b/unittest/formats/test_dump_xyz_compressed.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/formats/test_eim_potential_file_reader.cpp b/unittest/formats/test_eim_potential_file_reader.cpp
index 0e5cf08b48..9cc67b4e6d 100644
--- a/unittest/formats/test_eim_potential_file_reader.cpp
+++ b/unittest/formats/test_eim_potential_file_reader.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/formats/test_file_operations.cpp b/unittest/formats/test_file_operations.cpp
index e5b766ca31..ba7fddc7f3 100644
--- a/unittest/formats/test_file_operations.cpp
+++ b/unittest/formats/test_file_operations.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/formats/test_image_flags.cpp b/unittest/formats/test_image_flags.cpp
index 3a817acb0a..c915a27c3e 100644
--- a/unittest/formats/test_image_flags.cpp
+++ b/unittest/formats/test_image_flags.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/formats/test_input_convert.cpp b/unittest/formats/test_input_convert.cpp
index 5d7eb499c0..858275a76f 100644
--- a/unittest/formats/test_input_convert.cpp
+++ b/unittest/formats/test_input_convert.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/formats/test_molecule_file.cpp b/unittest/formats/test_molecule_file.cpp
index b10a739659..f4dae96802 100644
--- a/unittest/formats/test_molecule_file.cpp
+++ b/unittest/formats/test_molecule_file.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/formats/test_pair_unit_convert.cpp b/unittest/formats/test_pair_unit_convert.cpp
index 7b546618ed..c4900076dc 100644
--- a/unittest/formats/test_pair_unit_convert.cpp
+++ b/unittest/formats/test_pair_unit_convert.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/formats/test_potential_file_reader.cpp b/unittest/formats/test_potential_file_reader.cpp
index 93aac930db..6f92083b84 100644
--- a/unittest/formats/test_potential_file_reader.cpp
+++ b/unittest/formats/test_potential_file_reader.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/formats/test_text_file_reader.cpp b/unittest/formats/test_text_file_reader.cpp
index 922281fc95..8f8c6331d7 100644
--- a/unittest/formats/test_text_file_reader.cpp
+++ b/unittest/formats/test_text_file_reader.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/python/test_python_package.cpp b/unittest/python/test_python_package.cpp
index 63a7946fb7..4e5aa53b0c 100644
--- a/unittest/python/test_python_package.cpp
+++ b/unittest/python/test_python_package.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/testing/core.h b/unittest/testing/core.h
index 8c2e0a48b1..bfc722eefe 100644
--- a/unittest/testing/core.h
+++ b/unittest/testing/core.h
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/testing/mpitesting.h b/unittest/testing/mpitesting.h
index 76292ddc95..72f1dd9fa5 100644
--- a/unittest/testing/mpitesting.h
+++ b/unittest/testing/mpitesting.h
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/testing/systems/melt.h b/unittest/testing/systems/melt.h
index b61fec9927..dfebdb8c8f 100644
--- a/unittest/testing/systems/melt.h
+++ b/unittest/testing/systems/melt.h
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/testing/test_mpi_main.h b/unittest/testing/test_mpi_main.h
index 020ffbbef6..da30710b95 100644
--- a/unittest/testing/test_mpi_main.h
+++ b/unittest/testing/test_mpi_main.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/testing/utils.h b/unittest/testing/utils.h
index 1144cde9e3..a28348fce7 100644
--- a/unittest/testing/utils.h
+++ b/unittest/testing/utils.h
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/utils/test_argutils.cpp b/unittest/utils/test_argutils.cpp
index 4179f77ec7..2d7d83ef9d 100644
--- a/unittest/utils/test_argutils.cpp
+++ b/unittest/utils/test_argutils.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/utils/test_fmtlib.cpp b/unittest/utils/test_fmtlib.cpp
index 164a63b233..67cfad2f0b 100644
--- a/unittest/utils/test_fmtlib.cpp
+++ b/unittest/utils/test_fmtlib.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/utils/test_mempool.cpp b/unittest/utils/test_mempool.cpp
index 795e840dcd..9194ce3cd7 100644
--- a/unittest/utils/test_mempool.cpp
+++ b/unittest/utils/test_mempool.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/utils/test_tokenizer.cpp b/unittest/utils/test_tokenizer.cpp
index 82d16cfe55..49cc771a25 100644
--- a/unittest/utils/test_tokenizer.cpp
+++ b/unittest/utils/test_tokenizer.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/unittest/utils/test_utils.cpp b/unittest/utils/test_utils.cpp
index 3873202937..64f0a6f8d8 100644
--- a/unittest/utils/test_utils.cpp
+++ b/unittest/utils/test_utils.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains

From 1be973da074fb14be1689b32aaee6f0e290eb069 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 11 Jan 2023 22:31:06 -0500
Subject: [PATCH 264/488] update from upstream

---
 SECURITY.md | 30 +++++++++++++++++++-----------
 1 file changed, 19 insertions(+), 11 deletions(-)

diff --git a/SECURITY.md b/SECURITY.md
index f06b781d11..72df31791e 100644
--- a/SECURITY.md
+++ b/SECURITY.md
@@ -14,14 +14,14 @@ and tested by the LAMMPS developers, so it is easy to import bad
 behavior from calling functions in one of those libraries.
 
 Thus is is quite easy to crash LAMMPS through malicious input and do all
-kinds of filesystem manipulations.  And because of that LAMMPS should
+kinds of file system manipulations.  And because of that LAMMPS should
 **NEVER** be compiled or **run** as superuser, either from a "root" or
 "administrator" account directly or indirectly via "sudo" or "su".
 
 Therefore what could be seen as a security vulnerability is usually
-either a user mistake or a bug in the code.  Bugs can be reported in
-the LAMMPS project
-[issue tracker on GitHub](https://github.com/lammps/lammps/issues).
+either a user mistake or a bug in the code.  Bugs can be reported in the
+LAMMPS project [issue tracker on
+GitHub](https://github.com/lammps/lammps/issues).
 
 To mitigate issues with using homoglyphs or bidirectional reordering in
 unicode, which have been demonstrated as a vector to obfuscate and hide
@@ -30,10 +30,18 @@ for unicode characters and only all-ASCII source code is accepted.
 
 # Version Updates
 
-LAMMPS follows continuous release development model.  We aim to keep all
-release versions (stable or patch) fully functional and employ a variety
-of automatic testing procedures to detect failures of existing
-functionality from adding new features before releases are made.  Thus
-bugfixes and updates are only integrated into the current development
-branch and thus the next (patch) release and users are recommended to
-update regularly.
+LAMMPS follows a continuous release development model.  We aim to keep
+the development version (develop branch) always fully functional and
+employ a variety of automatic testing procedures to detect failures
+of existing functionality from adding or modifying features.  Most of
+those tests are run on pull requests *before* merging to the development
+branch.  The develop branch is protected, so all changes *must* be
+submitted as a pull request and thus cannot avoid the automated tests.
+
+Additional tests are run *after* merging.  Before releases are made
+*all* tests must have cleared.  Then a release tag is applied and the
+release branch fast-forwarded to that tag.  Bug fixes and updates are
+applied to the current development branch and thus will be available in
+the next (patch) release.  For stable releases, selected bug fixes are
+back-ported and occasionally published as update releases.  There are
+only updates to the latest stable release.

From be94176c034234ad4280420ca5d38cafb776c7ce Mon Sep 17 00:00:00 2001
From: Lenz Fiedler <l.fiedler@hzdr.de>
Date: Thu, 12 Jan 2023 15:44:04 +0100
Subject: [PATCH 265/488] Re-starting MALA branch in MALA fork

---
 examples/snap/in.grid.gaussian              |  66 ++++++++
 src/ML-SNAP/compute_gaussian_grid_local.cpp | 167 ++++++++++++++++++++
 src/ML-SNAP/compute_gaussian_grid_local.h   |  51 ++++++
 src/ML-SNAP/compute_sna_grid_local.cpp      |   2 +-
 4 files changed, 285 insertions(+), 1 deletion(-)
 create mode 100644 examples/snap/in.grid.gaussian
 create mode 100644 src/ML-SNAP/compute_gaussian_grid_local.cpp
 create mode 100644 src/ML-SNAP/compute_gaussian_grid_local.h

diff --git a/examples/snap/in.grid.gaussian b/examples/snap/in.grid.gaussian
new file mode 100644
index 0000000000..9caa61e455
--- /dev/null
+++ b/examples/snap/in.grid.gaussian
@@ -0,0 +1,66 @@
+# Demonstrate calculation of Gaussian descriptors on a grid
+# for a cell with two atoms of type 1 and type 2.
+# The output in dump.glocal shows that for grid points
+# sitting on an atom of type 1 or 2:
+# val1 = 1.0/(0.1355*sqrt(2.0*pi))**3 = 25.5219
+# val2 = 1.0/(0.2   *sqrt(2.0*pi))**3 = 7.93670
+# 
+
+variable 	nrep index 1
+variable 	a index 3.316
+variable 	ngrid index 2
+
+units		metal
+atom_modify	map hash
+
+# generate the box and atom positions using a BCC lattice
+
+variable       	nx equal ${nrep}
+variable 	ny equal ${nrep}
+variable 	nz equal ${nrep}
+
+boundary	p p p
+
+lattice		custom $a &
+		a1 1 0 0 &
+		a2 0 1 0  &
+		a3 0 0 1 &
+		basis 0 0 0 &
+		basis 0.5 0.5 0.5 &
+
+region		box block 0 ${nx} 0 ${ny} 0 ${nz}
+create_box	2 box
+create_atoms	1 box basis 1 1 basis 2 2
+
+mass 		* 180.88
+
+# define atom compute and grid compute
+
+group 		snapgroup type 1
+variable 	rcutfac equal 4.67637
+variable 	radelem1 equal 0.5
+variable 	radelem2 equal 0.5
+variable	sigmaelem1 equal 0.1355
+variable	sigmaelem2 equal 0.2
+variable 	gaussian_options string &
+		"${rcutfac} ${radelem1} ${radelem2} ${sigmaelem1} ${sigmaelem2}"
+		
+# build zero potential to force ghost atom creation
+
+pair_style      zero ${rcutfac}
+pair_coeff      * *
+
+# define atom and grid computes
+
+compute 	mygridlocal all gaussian/grid/local grid ${ngrid} ${ngrid} ${ngrid} &
+	 	${gaussian_options}
+
+# define output
+
+dump 1 all local 1000 dump.glocal c_mygridlocal[*]
+dump 2 all custom 1000 dump.gatom id x y z
+
+# run
+
+run		0
+
diff --git a/src/ML-SNAP/compute_gaussian_grid_local.cpp b/src/ML-SNAP/compute_gaussian_grid_local.cpp
new file mode 100644
index 0000000000..ec75563bcf
--- /dev/null
+++ b/src/ML-SNAP/compute_gaussian_grid_local.cpp
@@ -0,0 +1,167 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/ Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "compute_gaussian_grid_local.h"
+
+#include "atom.h"
+#include "comm.h"
+#include "error.h"
+#include "force.h"
+#include "math_const.h"
+#include "math_special.h"
+#include "memory.h"
+#include "modify.h"
+#include "update.h"
+
+#include <cmath>
+#include <cstring>
+
+using namespace LAMMPS_NS;
+using MathConst::MY_2PI;
+using MathSpecial::powint;
+
+ComputeGaussianGridLocal::ComputeGaussianGridLocal(LAMMPS *lmp, int narg, char **arg) :
+    ComputeGridLocal(lmp, narg, arg), cutsq(nullptr), radelem(nullptr),
+    sigmaelem(nullptr), prefacelem(nullptr), argfacelem(nullptr)
+{
+  // skip over arguments used by base class
+  // so that argument positions are identical to
+  // regular per-atom compute
+
+  arg += nargbase;
+  narg -= nargbase;
+
+  double rfac0, rmin0;
+  int twojmax, switchflag, bzeroflag, bnormflag, wselfallflag;
+
+  int ntypes = atom->ntypes;
+  int nargmin = 4 + 2 * ntypes;
+
+  if (narg < nargmin) error->all(FLERR, "Illegal compute {} command", style);
+
+  // process required arguments
+
+  memory->create(radelem, ntypes + 1, "gaussian/atom:radelem");    // offset by 1 to match up with types
+  memory->create(sigmaelem, ntypes + 1, "gaussian/atom:sigmaelem");
+  memory->create(prefacelem, ntypes + 1, "gaussian/atom:prefacelem");
+  memory->create(argfacelem, ntypes + 1, "gaussian/atom:argfacelem");
+
+  rcutfac = utils::numeric(FLERR, arg[3], false, lmp);
+
+  for (int i = 0; i < ntypes; i++) radelem[i + 1] = utils::numeric(FLERR, arg[4 + i], false, lmp);
+  for (int i = 0; i < ntypes; i++)
+    sigmaelem[i + 1] = utils::numeric(FLERR, arg[ntypes + 4 + i], false, lmp);
+  
+  // construct cutsq
+
+  double cut;
+  cutmax = 0.0;
+  memory->create(cutsq, ntypes + 1, ntypes + 1, "gaussian/atom:cutsq");
+  for (int i = 1; i <= ntypes; i++) {
+    cut = 2.0 * radelem[i] * rcutfac;
+    if (cut > cutmax) cutmax = cut;
+    cutsq[i][i] = cut * cut;
+    for (int j = i + 1; j <= ntypes; j++) {
+      cut = (radelem[i] + radelem[j]) * rcutfac;
+      cutsq[i][j] = cutsq[j][i] = cut * cut;
+    }
+  }
+
+  size_local_cols = size_local_cols_base + ntypes;
+
+  // pre-compute coefficients
+  
+  for (int i = 0; i < ntypes; i++) {
+    prefacelem[i + 1] = 1.0/powint(sigmaelem[i + 1] * sqrt(MY_2PI), 3);
+    argfacelem[i + 1] = 1.0/(2.0 * sigmaelem[i + 1] * sigmaelem[i + 1]);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+ComputeGaussianGridLocal::~ComputeGaussianGridLocal()
+{
+  memory->destroy(radelem);
+  memory->destroy(sigmaelem);
+  memory->destroy(prefacelem);
+  memory->destroy(argfacelem);
+  memory->destroy(cutsq);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeGaussianGridLocal::init()
+{
+  if ((modify->get_compute_by_style("^gaussian/grid/local$").size() > 1) && (comm->me == 0))
+    error->warning(FLERR, "More than one instance of compute gaussian/grid/local");
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeGaussianGridLocal::compute_local()
+{
+  invoked_local = update->ntimestep;
+
+  // compute gaussian for each gridpoint
+
+  double **const x = atom->x;
+  const int *const mask = atom->mask;
+  int *const type = atom->type;
+  const int ntotal = atom->nlocal + atom->nghost;
+
+  int igrid = 0;
+  for (int iz = nzlo; iz <= nzhi; iz++)
+    for (int iy = nylo; iy <= nyhi; iy++)
+      for (int ix = nxlo; ix <= nxhi; ix++) {
+        double xgrid[3];
+        grid2x(ix, iy, iz, xgrid);
+        const double xtmp = xgrid[0];
+        const double ytmp = xgrid[1];
+        const double ztmp = xgrid[2];
+
+        // Zeroing out the components, which are filled as a sum.
+        for (int icol = size_local_cols_base; icol < size_local_cols; icol++){
+          alocal[igrid][icol] = 0.0;
+        }
+
+        for (int j = 0; j < ntotal; j++) {
+
+          // check that j is in compute group
+
+          if (!(mask[j] & groupbit)) continue;
+
+          const double delx = xtmp - x[j][0];
+          const double dely = ytmp - x[j][1];
+          const double delz = ztmp - x[j][2];
+          const double rsq = delx * delx + dely * dely + delz * delz;
+          int jtype = type[j];
+          if (rsq < cutsq[jtype][jtype]) {
+          int icol = size_local_cols_base + jtype - 1;
+            alocal[igrid][icol] += prefacelem[jtype] * exp(-rsq * argfacelem[jtype]);
+          }
+        }
+	    igrid++;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   memory usage
+------------------------------------------------------------------------- */
+
+double ComputeGaussianGridLocal::memory_usage()
+{
+  int n = atom->ntypes + 1;
+  int nbytes = (double) n * sizeof(int);    // map
+
+  return nbytes;
+}
diff --git a/src/ML-SNAP/compute_gaussian_grid_local.h b/src/ML-SNAP/compute_gaussian_grid_local.h
new file mode 100644
index 0000000000..cfab841a6e
--- /dev/null
+++ b/src/ML-SNAP/compute_gaussian_grid_local.h
@@ -0,0 +1,51 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/ Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef COMPUTE_CLASS
+// clang-format off
+ComputeStyle(gaussian/grid/local,ComputeGaussianGridLocal);
+// clang-format on
+#else
+
+#ifndef LMP_COMPUTE_GAUSSIAN_GRID_LOCAL_H
+#define LMP_COMPUTE_GAUSSIAN_GRID_LOCAL_H
+
+#include "compute_grid_local.h"
+
+namespace LAMMPS_NS {
+
+class ComputeGaussianGridLocal : public ComputeGridLocal {
+ public:
+  ComputeGaussianGridLocal(class LAMMPS *, int, char **);
+  ~ComputeGaussianGridLocal() override;
+  void init() override;
+  void compute_local() override;
+  double memory_usage() override;
+
+ private:
+  int ncoeff;
+  double **cutsq;
+  double rcutfac;     // global cut-off scale
+  double *radelem;    // cut-off radius of each atom type
+  double *sigmaelem;  // Gaussian width of each atom type
+  double *prefacelem; // Gaussian prefactor of each atom type
+  double *argfacelem; // Gaussian argument factor of each atom type
+  int *map;    // map types to [0,nelements)
+  int nelements;
+  double cutmax;
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
diff --git a/src/ML-SNAP/compute_sna_grid_local.cpp b/src/ML-SNAP/compute_sna_grid_local.cpp
index 80a1baddab..76fe03a03b 100644
--- a/src/ML-SNAP/compute_sna_grid_local.cpp
+++ b/src/ML-SNAP/compute_sna_grid_local.cpp
@@ -203,7 +203,7 @@ void ComputeSNAGridLocal::init()
 
 void ComputeSNAGridLocal::compute_local()
 {
-  invoked_array = update->ntimestep;
+  invoked_local = update->ntimestep;
 
   // compute sna for each gridpoint
 

From b40e0be1c9971eb1112bdcf81b91852d5408a512 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 12 Jan 2023 12:07:29 -0500
Subject: [PATCH 266/488] reset to current state of the library interface and
 remove parts from upstream that have crept in

---
 examples/COUPLE/plugin/liblammpsplugin.c |  2 --
 examples/COUPLE/plugin/liblammpsplugin.h | 26 ++----------------------
 examples/COUPLE/plugin/simple.c          |  2 +-
 3 files changed, 3 insertions(+), 27 deletions(-)

diff --git a/examples/COUPLE/plugin/liblammpsplugin.c b/examples/COUPLE/plugin/liblammpsplugin.c
index 0b7eda7537..bc83262b29 100644
--- a/examples/COUPLE/plugin/liblammpsplugin.c
+++ b/examples/COUPLE/plugin/liblammpsplugin.c
@@ -188,8 +188,6 @@ liblammpsplugin_t *liblammpsplugin_load(const char *lib)
   lmp->has_error = NULL;
   lmp->get_last_error_message = NULL;
 #endif
-
-  ADDSYM(python_api_version);
   return lmp;
 }
 
diff --git a/examples/COUPLE/plugin/liblammpsplugin.h b/examples/COUPLE/plugin/liblammpsplugin.h
index eb63ca6807..52ed781818 100644
--- a/examples/COUPLE/plugin/liblammpsplugin.h
+++ b/examples/COUPLE/plugin/liblammpsplugin.h
@@ -33,7 +33,7 @@
 #endif
 
 #if defined(LAMMPS_BIGBIG) || defined(LAMMPS_SMALLBIG)
-#include <stdint.h>  /* for int64_t */
+#include <stdint.h> /* for int64_t */
 #endif
 
 /* The following enums must be kept in sync with the equivalent enums
@@ -71,27 +71,7 @@ enum _LMP_TYPE_CONST {
   LMP_SIZE_COLS = 5    /*!< return number of columns */
 };
 
-/* Error codes to select the suitable function in the Error class */
-
-enum _LMP_ERROR_CONST {
-  LMP_ERROR_WARNING = 0, /*!< call Error::warning() */
-  LMP_ERROR_ONE = 1,     /*!< called from one MPI rank */
-  LMP_ERROR_ALL = 2,     /*!< called from all MPI ranks */
-  LMP_ERROR_WORLD = 4,   /*!< error on Comm::world */
-  LMP_ERROR_UNIVERSE = 8 /*!< error on Comm::universe */
-};
-
-/** Variable style constants for extracting data from variables.
- *
- * Must be kept in sync with the equivalent constants in python/lammps/constants.py,
- * fortran/lammps.f90, and tools/swig/lammps.i */
-
-enum _LMP_VAR_CONST {
-  LMP_VAR_EQUAL = 0,  /*!< compatible with equal-style variables */
-  LMP_VAR_ATOM = 1,   /*!< compatible with atom-style variables */
-  LMP_VAR_VECTOR = 2, /*!< compatible with vector-style variables */
-  LMP_VAR_STRING = 3  /*!< return value will be a string (catch-all) */
-};
+/* Ifdefs to allow this file to be included in C and C++ programs */
 
 #ifdef __cplusplus
 extern "C" {
@@ -238,8 +218,6 @@ struct _liblammpsplugin {
 
   int (*has_error)(void *);
   int (*get_last_error_message)(void *, char *, int);
-
-  int (*python_api_version)();
 };
 
 typedef struct _liblammpsplugin liblammpsplugin_t;
diff --git a/examples/COUPLE/plugin/simple.c b/examples/COUPLE/plugin/simple.c
index 8383584a38..6cc453bd34 100644
--- a/examples/COUPLE/plugin/simple.c
+++ b/examples/COUPLE/plugin/simple.c
@@ -53,7 +53,7 @@ int main(int narg, char **arg)
   MPI_Init(&narg,&arg);
 
   if (narg != 4) {
-    printf("Syntax: simpleC P in.lammps /path/to/liblammps.so\n");
+    printf("Syntax: %s P in.lammps /path/to/liblammps.so\n", arg[0]);
     exit(1);
   }
 

From 812363fb992a79aea2b4cf00ff52d0e1dcb6f7ff Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 12 Jan 2023 18:24:04 -0500
Subject: [PATCH 267/488] lammpsplugin bugfix from Stan

---
 examples/COUPLE/plugin/liblammpsplugin.h | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/examples/COUPLE/plugin/liblammpsplugin.h b/examples/COUPLE/plugin/liblammpsplugin.h
index 52ed781818..29f9b7f5a9 100644
--- a/examples/COUPLE/plugin/liblammpsplugin.h
+++ b/examples/COUPLE/plugin/liblammpsplugin.h
@@ -152,9 +152,9 @@ struct _liblammpsplugin {
  * caller must match to how LAMMPS library is built */
 
 #ifndef LAMMPS_BIGBIG
- void (*create_atoms)(void *, int, int *, int *, double *, double *, int *, int);
+ int (*create_atoms)(void *, int, int *, int *, double *, double *, int *, int);
 #else
-  void (*create_atoms)(void *, int, int64_t *, int *, double *, double *, int64_t *, int);
+  int (*create_atoms)(void *, int, int64_t *, int *, double *, double *, int64_t *, int);
 #endif
 
   int (*find_pair_neighlist)(void *, const char *, int, int, int);

From a9a1640d6723fcfd04fab73b6c6e1c702df47ea8 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 12 Jan 2023 18:28:17 -0500
Subject: [PATCH 268/488] reorder

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

diff --git a/doc/src/Commands_fix.rst b/doc/src/Commands_fix.rst
index 7dc3f324b4..db9d2a94ee 100644
--- a/doc/src/Commands_fix.rst
+++ b/doc/src/Commands_fix.rst
@@ -40,9 +40,6 @@ OPT.
    * :doc:`ave/time <fix_ave_time>`
    * :doc:`aveforce <fix_aveforce>`
    * :doc:`balance <fix_balance>`
-   * :doc:`brownian <fix_brownian>`
-   * :doc:`brownian/asphere <fix_brownian>`
-   * :doc:`brownian/sphere <fix_brownian>`
    * :doc:`bocs <fix_bocs>`
    * :doc:`bond/break <fix_bond_break>`
    * :doc:`bond/create <fix_bond_create>`
@@ -50,6 +47,9 @@ OPT.
    * :doc:`bond/react <fix_bond_react>`
    * :doc:`bond/swap <fix_bond_swap>`
    * :doc:`box/relax <fix_box_relax>`
+   * :doc:`brownian <fix_brownian>`
+   * :doc:`brownian/asphere <fix_brownian>`
+   * :doc:`brownian/sphere <fix_brownian>`
    * :doc:`charge/regulation <fix_charge_regulation>`
    * :doc:`cmap <fix_cmap>`
    * :doc:`colvars <fix_colvars>`

From 0fafe340085786dddb667f2791175eddfc3cc28f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 13 Jan 2023 05:21:33 -0500
Subject: [PATCH 269/488] import updates to library plugin loader from upstream

---
 examples/COUPLE/plugin/liblammpsplugin.c | 17 +++++++----------
 examples/COUPLE/plugin/liblammpsplugin.h |  1 +
 examples/COUPLE/plugin/simple.c          |  6 ++++++
 3 files changed, 14 insertions(+), 10 deletions(-)

diff --git a/examples/COUPLE/plugin/liblammpsplugin.c b/examples/COUPLE/plugin/liblammpsplugin.c
index bc83262b29..41db5ef8d2 100644
--- a/examples/COUPLE/plugin/liblammpsplugin.c
+++ b/examples/COUPLE/plugin/liblammpsplugin.c
@@ -56,7 +56,8 @@ liblammpsplugin_t *liblammpsplugin_load(const char *lib)
 #endif
   if (handle == NULL) return NULL;
 
-  lmp = (liblammpsplugin_t *) malloc(sizeof(liblammpsplugin_t));
+  lmp = (liblammpsplugin_t *) calloc(1, sizeof(liblammpsplugin_t));
+  lmp->abiversion = LAMMPSPLUGIN_ABI_VERSION;
   lmp->handle = handle;
 
 #ifdef _WIN32
@@ -179,15 +180,11 @@ liblammpsplugin_t *liblammpsplugin_load(const char *lib)
   ADDSYM(is_running);
   ADDSYM(force_timeout);
 
-#ifdef LAMMPS_EXCEPTIONS
-  lmp->has_exceptions = 1;
-  ADDSYM(has_error);
-  ADDSYM(get_last_error_message);
-#else
-  lmp->has_exceptions = 0;
-  lmp->has_error = NULL;
-  lmp->get_last_error_message = NULL;
-#endif
+  lmp->has_exceptions = lmp->config_has_exceptions();
+  if (lmp->has_exceptions) {
+    ADDSYM(has_error);
+    ADDSYM(get_last_error_message);
+  }
   return lmp;
 }
 
diff --git a/examples/COUPLE/plugin/liblammpsplugin.h b/examples/COUPLE/plugin/liblammpsplugin.h
index 29f9b7f5a9..e2f85352ea 100644
--- a/examples/COUPLE/plugin/liblammpsplugin.h
+++ b/examples/COUPLE/plugin/liblammpsplugin.h
@@ -85,6 +85,7 @@ typedef void (*FixExternalFnPtr)(void *, int, int, int *, double **, double **);
 typedef void (*FixExternalFnPtr)(void *, int64_t, int, int *, double **, double **);
 #endif
 
+#define LAMMPSPLUGIN_ABI_VERSION 0
 struct _liblammpsplugin {
   int abiversion;
   int has_exceptions;
diff --git a/examples/COUPLE/plugin/simple.c b/examples/COUPLE/plugin/simple.c
index 6cc453bd34..535086f7ad 100644
--- a/examples/COUPLE/plugin/simple.c
+++ b/examples/COUPLE/plugin/simple.c
@@ -92,6 +92,12 @@ int main(int narg, char **arg)
       if (me == 0) printf("ERROR: Could not load shared LAMMPS library\n");
       MPI_Abort(MPI_COMM_WORLD,1);
     }
+    /* must match the plugin ABI version */
+    if (plugin->abiversion != LAMMPSPLUGIN_ABI_VERSION) {
+      if (me == 0) printf("ERROR: Plugin abi version does not match: %d vs %d\n",
+                          plugin->abiversion, LAMMPSPLUGIN_ABI_VERSION);
+      MPI_Abort(MPI_COMM_WORLD,1);
+    }
   }
   if (lammps == 1) {
     if (plugin->open == NULL) {

From 5606b576466078d94860ec8968cf9ddb64648c85 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Fri, 13 Jan 2023 11:30:07 -0700
Subject: [PATCH 270/488] Update SECURITY.md

I found the overlapping meanings of release/update/patch a bit confusing, especially when sometimes referring to a branch name and sometimes used as a general description.  So I reworked it, trying to preserve meaning. I deleted the last sentence, because I did not understand it, it may need to be added again.
---
 SECURITY.md | 17 +++++++++--------
 1 file changed, 9 insertions(+), 8 deletions(-)

diff --git a/SECURITY.md b/SECURITY.md
index 72df31791e..462f3aeb31 100644
--- a/SECURITY.md
+++ b/SECURITY.md
@@ -31,17 +31,18 @@ for unicode characters and only all-ASCII source code is accepted.
 # Version Updates
 
 LAMMPS follows a continuous release development model.  We aim to keep
-the development version (develop branch) always fully functional and
+the development version (`develop` branch) always fully functional and
 employ a variety of automatic testing procedures to detect failures
 of existing functionality from adding or modifying features.  Most of
-those tests are run on pull requests *before* merging to the development
-branch.  The develop branch is protected, so all changes *must* be
+those tests are run on pull requests *before* merging to the `develop`
+branch.  The `develop` branch is protected, so all changes *must* be
 submitted as a pull request and thus cannot avoid the automated tests.
 
 Additional tests are run *after* merging.  Before releases are made
 *all* tests must have cleared.  Then a release tag is applied and the
-release branch fast-forwarded to that tag.  Bug fixes and updates are
-applied to the current development branch and thus will be available in
-the next (patch) release.  For stable releases, selected bug fixes are
-back-ported and occasionally published as update releases.  There are
-only updates to the latest stable release.
+`release` branch is fast-forwarded to that tag.  This is often referred 
+to as a patch release. Bug fixes and updates are
+applied first to the `develop` branch.  Later, they appear in the `release`
+branch when the next patch release occurs. 
+For stable releases, selected bug fixes, updates, and new functionality
+are pushed to the `stable` branch and a new stable tag is applied.

From 2913c063d4c9663ed8e281e3605d27169d295f54 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 13 Jan 2023 14:51:21 -0500
Subject: [PATCH 271/488] whitespace

---
 SECURITY.md             |  4 ++--
 tools/emacs/README.md   |  2 +-
 tools/replica/README.md | 12 ++++++------
 3 files changed, 9 insertions(+), 9 deletions(-)

diff --git a/SECURITY.md b/SECURITY.md
index 462f3aeb31..e9b33afdcb 100644
--- a/SECURITY.md
+++ b/SECURITY.md
@@ -40,9 +40,9 @@ submitted as a pull request and thus cannot avoid the automated tests.
 
 Additional tests are run *after* merging.  Before releases are made
 *all* tests must have cleared.  Then a release tag is applied and the
-`release` branch is fast-forwarded to that tag.  This is often referred 
+`release` branch is fast-forwarded to that tag.  This is often referred
 to as a patch release. Bug fixes and updates are
 applied first to the `develop` branch.  Later, they appear in the `release`
-branch when the next patch release occurs. 
+branch when the next patch release occurs.
 For stable releases, selected bug fixes, updates, and new functionality
 are pushed to the `stable` branch and a new stable tag is applied.
diff --git a/tools/emacs/README.md b/tools/emacs/README.md
index 75504a7000..49cf6c9e44 100644
--- a/tools/emacs/README.md
+++ b/tools/emacs/README.md
@@ -71,7 +71,7 @@ The MELPA recipe used for this package is simply:
 ``` emacs-lisp
 (lammps-mode :fetcher github :repo "HaoZeke/lammps-mode")
 ```
- 
+
 ## Caveats
 
 * Does not work with Xemacs [See [this comment](https://github.com/lammps/lammps/pull/1022#issuecomment-408871233)]
diff --git a/tools/replica/README.md b/tools/replica/README.md
index 796799812e..333322e09e 100644
--- a/tools/replica/README.md
+++ b/tools/replica/README.md
@@ -24,14 +24,14 @@ email: tanmoy dot 7989 at gmail.com
 
 #### Dependencies
 
-[`mpi4py`](https://mpi4py.readthedocs.io/en/stable/)  
-[`pymbar`](https://pymbar.readthedocs.io/en/master/) (for getting configurational weights)  
-[`tqdm`](https://github.com/tqdm/tqdm) (for printing pretty progress bars)  
+[`mpi4py`](https://mpi4py.readthedocs.io/en/stable/)
+[`pymbar`](https://pymbar.readthedocs.io/en/master/) (for getting configurational weights)
+[`tqdm`](https://github.com/tqdm/tqdm) (for printing pretty progress bars)
 [`StringIO`](https://docs.python.org/2/library/stringio.html) (or [`io`](https://docs.python.org/3/library/io.html) if in Python 3.x)
 
 #### Example
 
-###### REMD Simulation specs 
+###### REMD Simulation specs
 Suppose you ran a REMD simulation for the peptide example using the CHARMM forcefield (see lammps/examples/peptide) in Lammps with the following settings:
 
 - number of replicas = 16
@@ -45,7 +45,7 @@ Suppose you ran a REMD simulation for the peptide example using the CHARMM force
 So, when the dust settles,
 
 - You'll have 16 replica trajectories. For this tool to work, each replica traj must be named: `<prefix>.<n>.lammpstrj[.gz or .bz2]`, where,
-  - `prefix` = some common prefix for all your trajectories and (say it is called "peptide")` 
+  - `prefix` = some common prefix for all your trajectories and (say it is called "peptide")`
   - `n` = replica number (0-15 in this case). Note: trajectories **must be in default LAMMPS format **(so stuff like dcd won't work)
 
 - You will also have a master LAMMPS log file (`logfn`) that contains the swap history of all the replicas
@@ -60,7 +60,7 @@ So, when the dust settles,
 
 - Configurational log-weight calculation (using [`pymbar`](https://github.com/choderalab/pymbar)). Here, this is limited to the canonical (NVT) ensemble **and without biasing restraints** in your simulation. To do this you'd need to have a file (say called `ene.dat`) that stores a 2D  (K X N) array of total potential energies, where,
 
-  - K = total number of replicas = 16, and N = total number of frames in each replica trajectory (= 1000 / 20 = 50 in this case) 
+  - K = total number of replicas = 16, and N = total number of frames in each replica trajectory (= 1000 / 20 = 50 in this case)
 
   - `ene[k,n]` = energy from n-th frame of k-th replica.
 

From e931d3153b1507a2158eb7126e57e064d605f328 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 13 Jan 2023 17:52:28 -0500
Subject: [PATCH 272/488] small improvements from upstream

---
 doc/src/Library_create.rst  |  2 +-
 doc/src/Library_execute.rst |  2 +-
 doc/src/Python_atoms.rst    |  4 ++--
 doc/src/Run_options.rst     | 32 ++++++++++++++++----------------
 4 files changed, 20 insertions(+), 20 deletions(-)

diff --git a/doc/src/Library_create.rst b/doc/src/Library_create.rst
index 8043819891..c04a8ea062 100644
--- a/doc/src/Library_create.rst
+++ b/doc/src/Library_create.rst
@@ -21,7 +21,7 @@ as the "handle" argument in subsequent function calls until that
 instance is destroyed by calling :cpp:func:`lammps_close`.  Here is a
 simple example demonstrating its use:
 
-.. code-block:: C
+.. code-block:: c
 
    #include "library.h"
    #include <stdio.h>
diff --git a/doc/src/Library_execute.rst b/doc/src/Library_execute.rst
index 201d9c01b0..44b601ba4c 100644
--- a/doc/src/Library_execute.rst
+++ b/doc/src/Library_execute.rst
@@ -30,7 +30,7 @@ be included in the file or strings, and expansion of variables with
 ``${name}`` or ``$(expression)`` syntax is performed.
 Below is a short example using some of these functions.
 
-.. code-block:: C
+.. code-block:: c
 
    /* define to make the otherwise hidden prototype for "lammps_open()" visible */
    #define LAMMPS_LIB_MPI
diff --git a/doc/src/Python_atoms.rst b/doc/src/Python_atoms.rst
index be0d4ff800..2cb5c695e8 100644
--- a/doc/src/Python_atoms.rst
+++ b/doc/src/Python_atoms.rst
@@ -58,7 +58,7 @@ against invalid accesses.
       Each element of this list is a :py:class:`Atom <lammps.Atom>` or :py:class:`Atom2D <lammps.Atom2D>` object. The attributes of
       these objects provide access to their data (id, type, position, velocity, force, etc.):
 
-      .. code-block:: Python
+      .. code-block:: python
 
          # access first atom
          L.atoms[0].id
@@ -71,7 +71,7 @@ against invalid accesses.
 
       Some attributes can be changed:
 
-      .. code-block:: Python
+      .. code-block:: python
 
          # set position in 2D simulation
          L.atoms[0].position = (1.0, 0.0)
diff --git a/doc/src/Run_options.rst b/doc/src/Run_options.rst
index ceae464a59..f8e7abd3de 100644
--- a/doc/src/Run_options.rst
+++ b/doc/src/Run_options.rst
@@ -30,8 +30,8 @@ For example, the lmp_mpi executable might be launched as follows:
 
 .. code-block:: bash
 
-   $ mpirun -np 16 lmp_mpi -v f tmp.out -l my.log -sc none -i in.alloy
-   $ mpirun -np 16 lmp_mpi -var f tmp.out -log my.log -screen none -in in.alloy
+   mpirun -np 16 lmp_mpi -v f tmp.out -l my.log -sc none -i in.alloy
+   mpirun -np 16 lmp_mpi -var f tmp.out -log my.log -screen none -in in.alloy
 
 ----------
 
@@ -92,13 +92,13 @@ switch is not set (the default), LAMMPS will operate as if the KOKKOS
 package were not installed; i.e. you can run standard LAMMPS or with
 the GPU or OPENMP packages, for testing or benchmarking purposes.
 
-Additional optional keyword/value pairs can be specified which
-determine how Kokkos will use the underlying hardware on your
-platform.  These settings apply to each MPI task you launch via the
-"mpirun" or "mpiexec" command.  You may choose to run one or more MPI
-tasks per physical node.  Note that if you are running on a desktop
-machine, you typically have one physical node.  On a cluster or
-supercomputer there may be dozens or 1000s of physical nodes.
+Additional optional keyword/value pairs can be specified which determine
+how Kokkos will use the underlying hardware on your platform.  These
+settings apply to each MPI task you launch via the ``mpirun`` or
+``mpiexec`` command.  You may choose to run one or more MPI tasks per
+physical node.  Note that if you are running on a desktop machine, you
+typically have one physical node.  On a cluster or supercomputer there
+may be dozens or 1000s of physical nodes.
 
 Either the full word or an abbreviation can be used for the keywords.
 Note that the keywords do not use a leading minus sign.  I.e. the
@@ -147,9 +147,9 @@ one of these 4 environment variables
    MV2_COMM_WORLD_LOCAL_RANK (Mvapich)
    OMPI_COMM_WORLD_LOCAL_RANK (OpenMPI)
 
-which are initialized by the "srun", "mpirun" or "mpiexec" commands.
-The environment variable setting for each MPI rank is used to assign a
-unique GPU ID to the MPI task.
+which are initialized by the ``srun``, ``mpirun``, or ``mpiexec``
+commands.  The environment variable setting for each MPI rank is used to
+assign a unique GPU ID to the MPI task.
 
 .. parsed-literal::
 
@@ -498,10 +498,10 @@ The syntax following restartfile (or remap), namely
    group-ID dumpstyle dumpfile arg1 arg2 ...
 
 is identical to the arguments of the :doc:`write_dump <write_dump>`
-command.  See its page for details.  This includes what per-atom
-fields are written to the dump file and optional dump_modify settings,
-including ones that affect how parallel dump files are written, e.g.
-the *nfile* and *fileper* keywords.  See the
+command.  See its documentation page for details.  This includes what
+per-atom fields are written to the dump file and optional dump_modify
+settings, including ones that affect how parallel dump files are written,
+e.g. the *nfile* and *fileper* keywords.  See the
 :doc:`dump_modify <dump_modify>` page for details.
 
 ----------

From d63c002bf58e0fb43bd637c69b9ed6a345f826e5 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Wed, 25 Jan 2023 14:01:21 -0700
Subject: [PATCH 273/488] Use group for Kokkos nvt temp compute

---
 src/KOKKOS/fix_nvt_kokkos.cpp       | 2 +-
 src/KOKKOS/fix_nvt_sllod_kokkos.cpp | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/KOKKOS/fix_nvt_kokkos.cpp b/src/KOKKOS/fix_nvt_kokkos.cpp
index 92fec733fa..91703d16ec 100644
--- a/src/KOKKOS/fix_nvt_kokkos.cpp
+++ b/src/KOKKOS/fix_nvt_kokkos.cpp
@@ -39,7 +39,7 @@ FixNVTKokkos<DeviceType>::FixNVTKokkos(LAMMPS *lmp, int narg, char **arg) :
   // id = fix-ID + temp
 
   this->id_temp = utils::strdup(std::string(this->id)+"_temp");
-  this->modify->add_compute(fmt::format("{} all temp/kk",this->id_temp));
+  this->modify->add_compute(fmt::format("{} {} temp/kk",this->id_temp,this->group->names[this->igroup]));
   this->tcomputeflag = 1;
 }
 
diff --git a/src/KOKKOS/fix_nvt_sllod_kokkos.cpp b/src/KOKKOS/fix_nvt_sllod_kokkos.cpp
index 8f3d830507..406d20610e 100644
--- a/src/KOKKOS/fix_nvt_sllod_kokkos.cpp
+++ b/src/KOKKOS/fix_nvt_sllod_kokkos.cpp
@@ -54,7 +54,7 @@ FixNVTSllodKokkos<DeviceType>::FixNVTSllodKokkos(LAMMPS *lmp, int narg, char **a
   if (this->mtchain_default_flag) this->mtchain = 1;
 
   this->id_temp = utils::strdup(std::string(this->id)+"_temp");
-  this->modify->add_compute(fmt::format("{} all temp/deform/kk",this->id_temp));
+  this->modify->add_compute(fmt::format("{} {} temp/deform/kk",id_temp,group->names[igroup]));
   this->tcomputeflag = 1;
   this->nondeformbias = 0;
 }

From 369ea4fd269d2077f019a1538d53112242781f37 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Wed, 25 Jan 2023 14:11:49 -0700
Subject: [PATCH 274/488] Add this

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

diff --git a/src/KOKKOS/fix_nvt_sllod_kokkos.cpp b/src/KOKKOS/fix_nvt_sllod_kokkos.cpp
index 406d20610e..d50468fbe5 100644
--- a/src/KOKKOS/fix_nvt_sllod_kokkos.cpp
+++ b/src/KOKKOS/fix_nvt_sllod_kokkos.cpp
@@ -54,7 +54,7 @@ FixNVTSllodKokkos<DeviceType>::FixNVTSllodKokkos(LAMMPS *lmp, int narg, char **a
   if (this->mtchain_default_flag) this->mtchain = 1;
 
   this->id_temp = utils::strdup(std::string(this->id)+"_temp");
-  this->modify->add_compute(fmt::format("{} {} temp/deform/kk",id_temp,group->names[igroup]));
+  this->modify->add_compute(fmt::format("{} {} temp/deform/kk",this->id_temp,this->group->names[this->igroup]));
   this->tcomputeflag = 1;
   this->nondeformbias = 0;
 }

From 4a0a98a0fd70ab57ffebad6777a207d19eb11783 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Wed, 25 Jan 2023 11:28:16 -0700
Subject: [PATCH 275/488] Small bugfixes for Kokkos

---
 src/KOKKOS/fix_setforce_kokkos.cpp | 5 +++--
 src/KOKKOS/min_kokkos.cpp          | 1 +
 src/KOKKOS/region_block_kokkos.cpp | 3 ++-
 3 files changed, 6 insertions(+), 3 deletions(-)

diff --git a/src/KOKKOS/fix_setforce_kokkos.cpp b/src/KOKKOS/fix_setforce_kokkos.cpp
index 3b8165670e..4cc30a5f65 100644
--- a/src/KOKKOS/fix_setforce_kokkos.cpp
+++ b/src/KOKKOS/fix_setforce_kokkos.cpp
@@ -77,9 +77,8 @@ void FixSetForceKokkos<DeviceType>::init()
 template<class DeviceType>
 void FixSetForceKokkos<DeviceType>::post_force(int /*vflag*/)
 {
-  atomKK->sync(execution_space, X_MASK | F_MASK | MASK_MASK);
+  atomKK->sync(execution_space, F_MASK | MASK_MASK);
 
-  x = atomKK->k_x.view<DeviceType>();
   f = atomKK->k_f.view<DeviceType>();
   mask = atomKK->k_mask.view<DeviceType>();
 
@@ -88,6 +87,8 @@ void FixSetForceKokkos<DeviceType>::post_force(int /*vflag*/)
   // update region if necessary
 
   if (region) {
+    if (!utils::strmatch(region->style, "^block"))
+      error->all(FLERR,"Cannot (yet) use {}-style region with fix setforce/kk",style);
     region->prematch();
     DAT::tdual_int_1d k_match = DAT::tdual_int_1d("setforce:k_match",nlocal);
     KokkosBase* regionKKBase = dynamic_cast<KokkosBase*>(region);
diff --git a/src/KOKKOS/min_kokkos.cpp b/src/KOKKOS/min_kokkos.cpp
index a590409c49..b54d5141cc 100644
--- a/src/KOKKOS/min_kokkos.cpp
+++ b/src/KOKKOS/min_kokkos.cpp
@@ -513,6 +513,7 @@ double MinKokkos::energy_force(int resetflag)
   if (modify->n_min_post_force) {
      timer->stamp();
      modify->min_post_force(vflag);
+     atomKK->sync(Device,F_MASK);
      timer->stamp(Timer::MODIFY);
   }
 
diff --git a/src/KOKKOS/region_block_kokkos.cpp b/src/KOKKOS/region_block_kokkos.cpp
index fd76fa94b6..48f5d3cff5 100644
--- a/src/KOKKOS/region_block_kokkos.cpp
+++ b/src/KOKKOS/region_block_kokkos.cpp
@@ -48,7 +48,8 @@ void RegBlockKokkos<DeviceType>::match_all_kokkos(int groupbit_in, DAT::tdual_in
   groupbit = groupbit_in;
   d_match = k_match_in.template view<DeviceType>();
 
-  atomKK->sync(Device, X_MASK | MASK_MASK);
+  auto execution_space = ExecutionSpaceFromDevice<DeviceType>::space; 
+  atomKK->sync(execution_space, X_MASK | MASK_MASK);
 
   x = atomKK->k_x.view<DeviceType>();
   mask = atomKK->k_mask.view<DeviceType>();

From 6b6a47bd3c34c0b5d9e421166ff54d568753e8b8 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Wed, 25 Jan 2023 11:51:35 -0700
Subject: [PATCH 276/488] Small tweaks

---
 src/KOKKOS/fix_setforce_kokkos.cpp | 2 +-
 src/KOKKOS/region_block_kokkos.cpp | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/KOKKOS/fix_setforce_kokkos.cpp b/src/KOKKOS/fix_setforce_kokkos.cpp
index 4cc30a5f65..ed6f02e6f9 100644
--- a/src/KOKKOS/fix_setforce_kokkos.cpp
+++ b/src/KOKKOS/fix_setforce_kokkos.cpp
@@ -88,7 +88,7 @@ void FixSetForceKokkos<DeviceType>::post_force(int /*vflag*/)
 
   if (region) {
     if (!utils::strmatch(region->style, "^block"))
-      error->all(FLERR,"Cannot (yet) use {}-style region with fix setforce/kk",style);
+      error->all(FLERR,"Cannot (yet) use {}-style region with fix setforce/kk",region->style);
     region->prematch();
     DAT::tdual_int_1d k_match = DAT::tdual_int_1d("setforce:k_match",nlocal);
     KokkosBase* regionKKBase = dynamic_cast<KokkosBase*>(region);
diff --git a/src/KOKKOS/region_block_kokkos.cpp b/src/KOKKOS/region_block_kokkos.cpp
index 48f5d3cff5..ae1cccf523 100644
--- a/src/KOKKOS/region_block_kokkos.cpp
+++ b/src/KOKKOS/region_block_kokkos.cpp
@@ -48,7 +48,7 @@ void RegBlockKokkos<DeviceType>::match_all_kokkos(int groupbit_in, DAT::tdual_in
   groupbit = groupbit_in;
   d_match = k_match_in.template view<DeviceType>();
 
-  auto execution_space = ExecutionSpaceFromDevice<DeviceType>::space; 
+  auto execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
   atomKK->sync(execution_space, X_MASK | MASK_MASK);
 
   x = atomKK->k_x.view<DeviceType>();

From 93a46da58e3adc8a74f598badbc088991cbdc5f1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 21 Jan 2023 15:52:00 -0500
Subject: [PATCH 277/488] add image to the cover page of the PDF version of the
 manual

---
 .../_static/lammps-logo-large.jpg              | Bin 0 -> 175008 bytes
 doc/utils/sphinx-config/conf.py.in             |   4 ++--
 2 files changed, 2 insertions(+), 2 deletions(-)
 create mode 100644 doc/utils/sphinx-config/_static/lammps-logo-large.jpg

diff --git a/doc/utils/sphinx-config/_static/lammps-logo-large.jpg b/doc/utils/sphinx-config/_static/lammps-logo-large.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..8cb15e77b20354c6c8a7dfd138ac3702066433a7
GIT binary patch
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ze_$N((4wwfQ}i31bh~LMsm`zI`r<b?*2{h^OX8CLU?}qPTSGq7v!So<fY_JJM_6hX
z{qs?E*Fo+;m71=8fM>f<)?jn%8?P}-%0;$0utQ+eece!zHoj0qkL1a*&uZmvoi?{?
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zzIGq!?FhHtFchY=yJT>r=Iq!m*{0*%d&>;Tfc@fgR}L-NZUMX4<7s4nFzrDJ!ud8L
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zx4`Cz$J#2|->!zVegK7E_F7=pP0yEx9_3U6MbmQNab3qXYV%~z32&9*`v6_Z179a0
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zIWMsoyS}g14@9>fcUgr}-t+=<f%v4SmBE+-7!R!Uf&LxTMoRQB3zy}m%Y%<9_6fwq
zrk5;n_~7K!p@g0JmU%~dxZC;eK?Q|tiBv1Q5$R$I{)M2att{l^!)NT1#uoIp-bWe4
zGo)URa-|#qg|C`+fc<h8hV3e3;55a|mZ*^qtb4?sHgC1v;hAqW@;upT7Wf^eQX*#>
znw3|b!qkL?rpj6aRme(EU~dHq(~u|PQ$e<-)_oDof<IUX)N}md`Pl25TuQE!vvsxc
zMFGb-I6Fr*^#rvwg=wGY*ZL=wW93xs?$ozpl}9Vq`$ld?3M=;&HcLk}KVDcV7q8wK
z6oG!e4`%ASU2H@PHt?2ZX{P_(^XR2X@h`V$L`Kir^4wrYu_=$s6`{)Nu9!$u6%T3b
z+CdZ!yqtWh;aM6y+uw9w<H{vBvR)DTO%YnW*9LrpHNb5w766f;e#5*{j!KH`8lP31
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zbg?2<`TN6dAW8?p0G>)Y<Gzv{evq7UhA@JW({nAp>Vt%>4<_+4+|dw_(8FE*H)!xb
znp+;VTzbV2S*Jfi4X<qE5(r&a<0Yq<_U_nS^hDExDG2F%FrB@@)Yploc>;%SnO)n4
znTlwle}s^-61$e13ECUZlxViH0xVp?v=sX~d9|arS#kB`oS<;$e3L?-ouNJn_=39{
z8JKe*#(%8SUbUIIfrt%D;wFh0OvixW-sumhheXuew~6hub3s)G8#1`^TBz(Wpk715
zhz81fJep(ojP__dIZS3G1oPKROheqr7oML52rB4-<tf*eNF4>7mw;lHDR79>{-lyC
zbxk&BFSxg9P_3dnYeYnanXSO<LdWhzKkL9>MU9627vnny(Wh=#CvcrG4R2D%8<Oc!
z$>oaEz-5s#Sy-97+GqxpuC7`q6WZb!jLWLeeKQssAov51KmtIO!P$SvhM+6Mr}0w^
L{>Ntk_Hpblb!+SL

literal 0
HcmV?d00001

diff --git a/doc/utils/sphinx-config/conf.py.in b/doc/utils/sphinx-config/conf.py.in
index b193a42dfc..e8a67cc4f6 100644
--- a/doc/utils/sphinx-config/conf.py.in
+++ b/doc/utils/sphinx-config/conf.py.in
@@ -91,7 +91,7 @@ def get_git_info():
     try:
         gitinfo = subprocess.run(['git','describe'],stdout=subprocess.PIPE,stderr=subprocess.PIPE)
         if gitinfo.returncode == 0:
-            git_n_date = gitinfo.stdout.decode().replace('_',' ')
+            git_n_date = gitinfo.stdout.decode().replace('_',' ').replace('patch ','')
     except:
         pass
     return git_n_date
@@ -344,7 +344,7 @@ latex_documents = [
 
 # The name of an image file (relative to this directory) to place at the top of
 # the title page.
-#latex_logo = None
+latex_logo = "_static/lammps-logo-large.jpg"
 
 # For "manual" documents, if this is true, then toplevel headings are parts,
 # not chapters.

From 183c6c06ffaa86a1b9785088bf6329509da53b82 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 25 Jan 2023 21:28:18 -0500
Subject: [PATCH 278/488] small tweaks to the "breadcrumbs" part of the theme
 to avoid double inserting a separation character

---
 doc/src/Build_extras.rst                                 | 2 +-
 doc/utils/sphinx-config/_static/css/lammps.css           | 7 +++++++
 .../sphinx-config/_themes/lammps_theme/breadcrumbs.html  | 9 ++++-----
 3 files changed, 12 insertions(+), 6 deletions(-)

diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst
index c44cfd6b4e..99051110b3 100644
--- a/doc/src/Build_extras.rst
+++ b/doc/src/Build_extras.rst
@@ -1929,7 +1929,7 @@ within CMake will download the non-commercial use version.
 
          -D DOWNLOAD_QUIP=value       # download QUIP library for build, value = no (default) or yes
          -D QUIP_LIBRARY=path         # path to libquip.a (only needed if a custom location)
- 
+
       CMake will try to download and build the QUIP library from GitHub, if it is not
       found on the local machine. This requires to have git installed. It will use the same compilers
       and flags as used for compiling LAMMPS.  Currently this is only supported for the GNU and the
diff --git a/doc/utils/sphinx-config/_static/css/lammps.css b/doc/utils/sphinx-config/_static/css/lammps.css
index cbf08c3da1..b09fea598c 100644
--- a/doc/utils/sphinx-config/_static/css/lammps.css
+++ b/doc/utils/sphinx-config/_static/css/lammps.css
@@ -66,9 +66,16 @@ hr {
 }
 
 .rst-breadcrumbs-buttons {
+    padding-top: 5px;
     margin: 0;
 }
 
+.breadcrumb-item:before {
+   content: "»";
+   color: black;
+   font-size: 16px;
+}
+
 p {
    margin-bottom: 12px;
 }
diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/breadcrumbs.html b/doc/utils/sphinx-config/_themes/lammps_theme/breadcrumbs.html
index 325754bf4b..f672cf097a 100644
--- a/doc/utils/sphinx-config/_themes/lammps_theme/breadcrumbs.html
+++ b/doc/utils/sphinx-config/_themes/lammps_theme/breadcrumbs.html
@@ -22,11 +22,11 @@
 <div role="navigation" aria-label="{{ _('Page navigation') }}">
   <ul class="wy-breadcrumbs">
     {%- block breadcrumbs %}
-      <li><a href="{{ pathto(master_doc) }}" class="icon icon-home"></a> &raquo;</li>
+      <li><a href="{{ pathto(master_doc) }}" class="icon icon-home"></a></li>
         {%- for doc in parents %}
-          <li><a href="{{ doc.link|e }}">{{ doc.title }}</a> &raquo;</li>
+          <li class="breadcrumb-item"><a href="{{ doc.link|e }}">{{ doc.title }}</a></li>
         {%- endfor %}
-      <li>{{ title }}</li>
+      <li class="breadcrumb-item active">{{ title }}</li>
     {%- endblock %}
     {%- block breadcrumbs_aside %}
       <li class="wy-breadcrumbs-aside">
@@ -57,8 +57,7 @@
           {%- elif show_source and has_source and sourcename %}
             <a href="{{ pathto('_sources/' + sourcename, true)|e }}" rel="nofollow"> {{ _('View page source') }}</a>
           {%- endif %}
-          <a href="https://www.lammps.org">Website</a>
-          <a href="Commands_all.html">Commands</a>
+          <a href="https://www.lammps.org"><img src="_static/lammps-logo.png" width="64" height="16" alt="LAMMPS Homepage"></a> | <a href="Commands_all.html">Commands</a>
         {%- endif %}
       </li>
     {%- endblock %}

From cbd276c49d49db8e718eb8d8208d288212fa4b5e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 25 Jan 2023 21:32:03 -0500
Subject: [PATCH 279/488] correct prototype for documentation

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

diff --git a/doc/src/Developer_utils.rst b/doc/src/Developer_utils.rst
index 0932276a58..2b044272fe 100644
--- a/doc/src/Developer_utils.rst
+++ b/doc/src/Developer_utils.rst
@@ -205,7 +205,7 @@ Argument processing
 Convenience functions
 ^^^^^^^^^^^^^^^^^^^^^
 
-.. doxygenfunction:: logmesg(LAMMPS *lmp, const S &format, Args&&... args)
+.. doxygenfunction:: logmesg(LAMMPS *lmp, const std::string &format, Args&&... args)
    :project: progguide
 
 .. doxygenfunction:: logmesg(LAMMPS *lmp, const std::string &mesg)

From 169a88689852d092cbdb5a74a51e5653f8da0601 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 19 Jan 2023 21:00:54 -0500
Subject: [PATCH 280/488] cannot test PYTHON package if it is not installed

---
 unittest/python/CMakeLists.txt | 23 ++++++++++++++---------
 1 file changed, 14 insertions(+), 9 deletions(-)

diff --git a/unittest/python/CMakeLists.txt b/unittest/python/CMakeLists.txt
index a1fcce635c..11fe9ddb2e 100644
--- a/unittest/python/CMakeLists.txt
+++ b/unittest/python/CMakeLists.txt
@@ -20,15 +20,17 @@ else()
   find_package(Python COMPONENTS Interpreter Development)
 endif()
 
-add_executable(test_python_package test_python_package.cpp)
-target_link_libraries(test_python_package PRIVATE lammps GTest::GMock)
-target_compile_definitions(test_python_package PRIVATE -DTEST_INPUT_FOLDER=${TEST_INPUT_FOLDER})
-# this requires CMake 3.12. don't care to add backward compatibility for this.
-if(Python_Development_FOUND)
-  target_compile_definitions(test_python_package PRIVATE -DTEST_HAVE_PYTHON_DEVELOPMENT=1)
-  target_link_libraries(test_python_package PRIVATE Python::Python)
+if(PKG_PYTHON)
+  add_executable(test_python_package test_python_package.cpp)
+  target_link_libraries(test_python_package PRIVATE lammps GTest::GMock)
+  target_compile_definitions(test_python_package PRIVATE -DTEST_INPUT_FOLDER=${TEST_INPUT_FOLDER})
+  # this requires CMake 3.12. don't care to add backward compatibility for this.
+  if(Python_Development_FOUND)
+    target_compile_definitions(test_python_package PRIVATE -DTEST_HAVE_PYTHON_DEVELOPMENT=1)
+    target_link_libraries(test_python_package PRIVATE Python::Python)
+  endif()
+  add_test(NAME PythonPackage COMMAND test_python_package)
 endif()
-add_test(NAME PythonPackage COMMAND test_python_package)
 
 # build list of environment variables for testing python functionality
 if(WIN32)
@@ -51,7 +53,10 @@ elseif(WIN32)
 else()
   list(APPEND PYTHON_TEST_ENVIRONMENT "LD_LIBRARY_PATH=${LAMMPS_LIB_PATH}:$ENV{LD_LIBRARY_PATH}")
 endif()
-set_tests_properties(PythonPackage PROPERTIES ENVIRONMENT "${PYTHON_TEST_ENVIRONMENT}")
+
+if(PKG_PYTHON)
+  set_tests_properties(PythonPackage PROPERTIES ENVIRONMENT "${PYTHON_TEST_ENVIRONMENT}")
+endif()
 
 if(Python_EXECUTABLE)
   list(APPEND PYTHON_TEST_ENVIRONMENT "TEST_INPUT_DIR=${CMAKE_CURRENT_SOURCE_DIR}")

From e163b0b1d7bc3e32d665227f709b242231d0ff18 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 25 Jan 2023 21:40:23 -0500
Subject: [PATCH 281/488] portability improvements for Solaris/OpenIndiana

---
 lib/colvars/lepton/include/lepton/Operation.h |   4 +
 src/BPM/bond_bpm_rotational.cpp               |   6 +-
 src/EXTRA-FIX/fix_rhok.cpp                    |   2 +-
 src/INTERLAYER/pair_kolmogorov_crespi_z.cpp   |   2 +-
 src/INTERLAYER/pair_lebedeva_z.cpp            |   2 +-
 src/KSPACE/msm.cpp                            |   6 +-
 src/MANYBODY/pair_extep.cpp                   |   2 +-
 src/MANYBODY/pair_meam_spline.h               |   4 +-
 src/MISC/fix_imd.cpp                          |   2 +-
 src/ML-IAP/mliap_model_quadratic.cpp          |   2 +-
 src/ML-IAP/mliap_so3.cpp                      |   2 +-
 src/ML-SNAP/pair_snap.cpp                     |   2 +-
 src/PTM/ptm_alt_templates.h                   | 178 ++++-----
 src/PTM/ptm_deformation_gradient.h            | 368 +++++++++---------
 src/PTM/ptm_index.cpp                         |  12 +-
 src/PTM/ptm_quat.cpp                          | 168 ++++----
 src/PTM/ptm_voronoi_config.h                  |  12 +-
 src/REACTION/superpose3d.h                    |   4 +-
 src/REPLICA/fix_pimd.cpp                      |   2 +-
 src/RIGID/fix_shake.cpp                       |   6 +-
 src/compute_orientorder_atom.cpp              |   4 +-
 unittest/formats/test_molecule_file.cpp       |   2 +-
 22 files changed, 398 insertions(+), 394 deletions(-)

diff --git a/lib/colvars/lepton/include/lepton/Operation.h b/lib/colvars/lepton/include/lepton/Operation.h
index 1ddde0b8c0..ded866b4cf 100644
--- a/lib/colvars/lepton/include/lepton/Operation.h
+++ b/lib/colvars/lepton/include/lepton/Operation.h
@@ -62,6 +62,10 @@ public:
      * This enumeration lists all Operation subclasses.  This is provided so that switch statements
      * can be used when processing or analyzing parsed expressions.
      */
+// required on Solaris/OpenIndiana
+#if defined(SEC)
+#undef SEC
+#endif
     enum Id {CONSTANT, VARIABLE, CUSTOM, ADD, SUBTRACT, MULTIPLY, DIVIDE, POWER, NEGATE, SQRT, EXP, LOG,
              SIN, COS, SEC, CSC, TAN, COT, ASIN, ACOS, ATAN, ATAN2, SINH, COSH, TANH, ERF, ERFC, STEP, DELTA, SQUARE, CUBE, RECIPROCAL,
              ADD_CONSTANT, MULTIPLY_CONSTANT, POWER_CONSTANT, MIN, MAX, ABS, FLOOR, CEIL, SELECT};
diff --git a/src/BPM/bond_bpm_rotational.cpp b/src/BPM/bond_bpm_rotational.cpp
index a43b4c7500..43fed58b01 100644
--- a/src/BPM/bond_bpm_rotational.cpp
+++ b/src/BPM/bond_bpm_rotational.cpp
@@ -30,7 +30,7 @@
 #define EPSILON 1e-10
 
 using namespace LAMMPS_NS;
-
+using MathConst::MY_SQRT2;
 /* ---------------------------------------------------------------------- */
 
 BondBPMRotational::BondBPMRotational(LAMMPS *_lmp) : BondBPM(_lmp)
@@ -246,11 +246,11 @@ double BondBPMRotational::elastic_forces(int i1, int i2, int type, double &Fr, d
   // Use representation of X'Y'Z' rotations from Wang, Mora 2009
   temp = r_mag + rb[2];
   if (temp < 0.0) temp = 0.0;
-  mq[0] = sqrt(2) * 0.5 * sqrt(temp * r_mag_inv);
+  mq[0] = MY_SQRT2 * 0.5 * sqrt(temp * r_mag_inv);
 
   temp = sqrt(rb[0] * rb[0] + rb[1] * rb[1]);
   if (temp != 0.0) {
-    mq[1] = -sqrt(2) * 0.5 / temp;
+    mq[1] = -MY_SQRT2 * 0.5 / temp;
     temp = r_mag - rb[2];
     if (temp < 0.0) temp = 0.0;
     mq[1] *= sqrt(temp * r_mag_inv);
diff --git a/src/EXTRA-FIX/fix_rhok.cpp b/src/EXTRA-FIX/fix_rhok.cpp
index 9bdf940a7b..7bb5256f56 100644
--- a/src/EXTRA-FIX/fix_rhok.cpp
+++ b/src/EXTRA-FIX/fix_rhok.cpp
@@ -109,7 +109,7 @@ void FixRhok::init()
   }
   MPI_Allreduce( &nThisLocal, &mNThis,
                  1, MPI_INT, MPI_SUM, world );
-  mSqrtNThis = sqrt( mNThis );
+  mSqrtNThis = sqrt( (double)mNThis );
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/INTERLAYER/pair_kolmogorov_crespi_z.cpp b/src/INTERLAYER/pair_kolmogorov_crespi_z.cpp
index 144e09cb50..e68e8fc3ea 100644
--- a/src/INTERLAYER/pair_kolmogorov_crespi_z.cpp
+++ b/src/INTERLAYER/pair_kolmogorov_crespi_z.cpp
@@ -360,7 +360,7 @@ void PairKolmogorovCrespiZ::read_file(char *filename)
       params[nparams].z06 = pow(params[nparams].z0, 6);
 
       nparams++;
-      if (nparams >= pow(atom->ntypes, 3)) break;
+      if (nparams >= pow((double)atom->ntypes, 3)) break;
     }
   }
   MPI_Bcast(&nparams, 1, MPI_INT, 0, world);
diff --git a/src/INTERLAYER/pair_lebedeva_z.cpp b/src/INTERLAYER/pair_lebedeva_z.cpp
index 95e23d3348..5bb7117fa2 100644
--- a/src/INTERLAYER/pair_lebedeva_z.cpp
+++ b/src/INTERLAYER/pair_lebedeva_z.cpp
@@ -356,7 +356,7 @@ void PairLebedevaZ::read_file(char *filename)
       params[nparams].z06 = pow(params[nparams].z0,6);
 
       nparams++;
-      if (nparams >= pow(atom->ntypes,3)) break;
+      if (nparams >= pow((double)atom->ntypes,3)) break;
     }
   }
 
diff --git a/src/KSPACE/msm.cpp b/src/KSPACE/msm.cpp
index b518d8efe1..ebbc4ca662 100644
--- a/src/KSPACE/msm.cpp
+++ b/src/KSPACE/msm.cpp
@@ -1023,19 +1023,19 @@ void MSM::set_grid_global()
   int xlevels,ylevels,zlevels;
 
   while (!factorable(nx_max,flag,xlevels)) {
-    double k = log(nx_max)/log(2.0);
+    double k = log((double)nx_max)/log(2.0);
     double r = k - floor(k);
     if (r > 0.5) nx_max++;
     else nx_max--;
   }
   while (!factorable(ny_max,flag,ylevels)) {
-    double k = log(ny_max)/log(2.0);
+    double k = log((double)ny_max)/log(2.0);
     double r = k - floor(k);
     if (r > 0.5) ny_max++;
     else ny_max--;
   }
   while (!factorable(nz_max,flag,zlevels)) {
-    double k = log(nz_max)/log(2.0);
+    double k = log((double)nz_max)/log(2.0);
     double r = k - floor(k);
     if (r > 0.5) nz_max++;
     else nz_max--;
diff --git a/src/MANYBODY/pair_extep.cpp b/src/MANYBODY/pair_extep.cpp
index 7f6d266050..ea8ac4d174 100644
--- a/src/MANYBODY/pair_extep.cpp
+++ b/src/MANYBODY/pair_extep.cpp
@@ -601,7 +601,7 @@ void PairExTeP::read_file(char *file)
         error->one(FLERR,"Illegal ExTeP parameter");
 
       nparams++;
-      if (nparams >= pow(nelements,3)) break;
+      if (nparams >= pow((double)nelements,3)) break;
     }
 
     /* F_IJ (3) */
diff --git a/src/MANYBODY/pair_meam_spline.h b/src/MANYBODY/pair_meam_spline.h
index 34ebb7858f..40df5f4000 100644
--- a/src/MANYBODY/pair_meam_spline.h
+++ b/src/MANYBODY/pair_meam_spline.h
@@ -82,9 +82,9 @@ class PairMEAMSpline : public Pair {
     }
 
     /// Initialization of spline function.
-    void init(int _N, double _deriv0, double _derivN)
+    void init(int _n, double _deriv0, double _derivN)
     {
-      N = _N;
+      N = _n;
       deriv0 = _deriv0;
       derivN = _derivN;
       // if (X) delete[] X;
diff --git a/src/MISC/fix_imd.cpp b/src/MISC/fix_imd.cpp
index 33a7aa5d2b..00e2cb2fc4 100644
--- a/src/MISC/fix_imd.cpp
+++ b/src/MISC/fix_imd.cpp
@@ -1213,7 +1213,7 @@ int imdsock_listen(void * v) {
 void *imdsock_accept(void * v) {
   int rc;
   imdsocket *new_s = nullptr, *s = (imdsocket *) v;
-#if defined(ARCH_AIX5) || defined(ARCH_AIX5_64) || defined(ARCH_AIX6_64)
+#if defined(ARCH_AIX5) || defined(ARCH_AIX5_64) || defined(ARCH_AIX6_64) || defined(__sun)
   unsigned int len;
 #define _SOCKLEN_TYPE unsigned int
 #elif defined(SOCKLEN_T)
diff --git a/src/ML-IAP/mliap_model_quadratic.cpp b/src/ML-IAP/mliap_model_quadratic.cpp
index 10507adc91..48719333a0 100644
--- a/src/ML-IAP/mliap_model_quadratic.cpp
+++ b/src/ML-IAP/mliap_model_quadratic.cpp
@@ -30,7 +30,7 @@ MLIAPModelQuadratic::MLIAPModelQuadratic(LAMMPS* lmp, char* coefffilename) :
   MLIAPModelSimple(lmp, coefffilename)
 {
   if (coefffilename) read_coeffs(coefffilename);
-  if (nparams > 0) ndescriptors = sqrt(2*nparams)-1;
+  if (nparams > 0) ndescriptors = sqrt(2.0*nparams)-1;
   nonlinearflag = 1;
 }
 
diff --git a/src/ML-IAP/mliap_so3.cpp b/src/ML-IAP/mliap_so3.cpp
index 29e436279b..bfb5dd4727 100644
--- a/src/ML-IAP/mliap_so3.cpp
+++ b/src/ML-IAP/mliap_so3.cpp
@@ -363,7 +363,7 @@ void MLIAP_SO3::compute_W(int nmax, double *arr)
     for (beta = 1; beta < alpha + 1; beta++) {
       temp2 = (2 * beta + 5) * (2 * beta + 6) * (2 * beta + 7);
       arr[(alpha - 1) * nmax + beta - 1] =
-          sqrt(temp1 * temp2) / (5 + alpha + beta) / (6 + alpha + beta) / (7 + alpha + beta);
+          sqrt((double)temp1 * temp2) / (5 + alpha + beta) / (6 + alpha + beta) / (7 + alpha + beta);
       arr[(beta - 1) * nmax + alpha - 1] = arr[(alpha - 1) * nmax + beta - 1];
     }
   }
diff --git a/src/ML-SNAP/pair_snap.cpp b/src/ML-SNAP/pair_snap.cpp
index 7c6e0a8b5d..a48d90d1d3 100644
--- a/src/ML-SNAP/pair_snap.cpp
+++ b/src/ML-SNAP/pair_snap.cpp
@@ -399,7 +399,7 @@ void PairSNAP::coeff(int narg, char **arg)
     // ncoeffall should be (ncoeff+2)*(ncoeff+1)/2
     // so, ncoeff = floor(sqrt(2*ncoeffall))-1
 
-    ncoeff = sqrt(2*ncoeffall)-1;
+    ncoeff = sqrt(2.0*ncoeffall)-1;
     ncoeffq = (ncoeff*(ncoeff+1))/2;
     int ntmp = 1+ncoeff+ncoeffq;
     if (ntmp != ncoeffall) {
diff --git a/src/PTM/ptm_alt_templates.h b/src/PTM/ptm_alt_templates.h
index 7eb8ba25af..dfaf279ac3 100644
--- a/src/PTM/ptm_alt_templates.h
+++ b/src/PTM/ptm_alt_templates.h
@@ -16,114 +16,114 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI
 
 #include <cmath>
 
-const double ptm_template_hcp_alt1[PTM_NUM_POINTS_HCP][3] = {
+constexpr double ptm_template_hcp_alt1[PTM_NUM_POINTS_HCP][3] = {
                                                                 {          0,          0,          0 },
                                                                 {          1,          0,          0 },
-                                                                {       -0.5, -sqrt(3)/2,          0 },
-                                                                {       -0.5, -sqrt(3)/6, -sqrt(6)/3 },
-                                                                {          0,  sqrt(3)/3, -sqrt(6)/3 },
-                                                                {        0.5, -sqrt(3)/6, -sqrt(6)/3 },
+                                                                {       -0.5, -sqrt(3.0)/2,          0 },
+                                                                {       -0.5, -sqrt(3.0)/6, -sqrt(6.0)/3 },
+                                                                {          0,  sqrt(3.0)/3, -sqrt(6.0)/3 },
+                                                                {        0.5, -sqrt(3.0)/6, -sqrt(6.0)/3 },
                                                                 {         -1,          0,          0 },
-                                                                {       -0.5,  sqrt(3)/2,          0 },
-                                                                {        0.5,  sqrt(3)/2,          0 },
-                                                                {        0.5, -sqrt(3)/2,          0 },
-                                                                {        0.5, -sqrt(3)/6,  sqrt(6)/3 },
-                                                                {          0,  sqrt(3)/3,  sqrt(6)/3 },
-                                                                {       -0.5, -sqrt(3)/6,  sqrt(6)/3 },
+                                                                {       -0.5,  sqrt(3.0)/2,          0 },
+                                                                {        0.5,  sqrt(3.0)/2,          0 },
+                                                                {        0.5, -sqrt(3.0)/2,          0 },
+                                                                {        0.5, -sqrt(3.0)/6,  sqrt(6.0)/3 },
+                                                                {          0,  sqrt(3.0)/3,  sqrt(6.0)/3 },
+                                                                {       -0.5, -sqrt(3.0)/6,  sqrt(6.0)/3 },
 };
 
-const double ptm_template_dcub_alt1[PTM_NUM_POINTS_DCUB][3] = {
+constexpr double ptm_template_dcub_alt1[PTM_NUM_POINTS_DCUB][3] = {
                                                                 {                      0,                      0,                      0 },
-                                                                {  4/(sqrt(3)+6*sqrt(2)), -4/(sqrt(3)+6*sqrt(2)),  4/(sqrt(3)+6*sqrt(2)) },
-                                                                {  4/(sqrt(3)+6*sqrt(2)),  4/(sqrt(3)+6*sqrt(2)), -4/(sqrt(3)+6*sqrt(2)) },
-                                                                { -4/(sqrt(3)+6*sqrt(2)), -4/(sqrt(3)+6*sqrt(2)), -4/(sqrt(3)+6*sqrt(2)) },
-                                                                { -4/(sqrt(3)+6*sqrt(2)),  4/(sqrt(3)+6*sqrt(2)),  4/(sqrt(3)+6*sqrt(2)) },
-                                                                {  8/(sqrt(3)+6*sqrt(2)),                      0,  8/(sqrt(3)+6*sqrt(2)) },
-                                                                {                      0, -8/(sqrt(3)+6*sqrt(2)),  8/(sqrt(3)+6*sqrt(2)) },
-                                                                {  8/(sqrt(3)+6*sqrt(2)), -8/(sqrt(3)+6*sqrt(2)),                      0 },
-                                                                {                      0,  8/(sqrt(3)+6*sqrt(2)), -8/(sqrt(3)+6*sqrt(2)) },
-                                                                {  8/(sqrt(3)+6*sqrt(2)),                      0, -8/(sqrt(3)+6*sqrt(2)) },
-                                                                {  8/(sqrt(3)+6*sqrt(2)),  8/(sqrt(3)+6*sqrt(2)),                      0 },
-                                                                { -8/(sqrt(3)+6*sqrt(2)),                      0, -8/(sqrt(3)+6*sqrt(2)) },
-                                                                {                      0, -8/(sqrt(3)+6*sqrt(2)), -8/(sqrt(3)+6*sqrt(2)) },
-                                                                { -8/(sqrt(3)+6*sqrt(2)), -8/(sqrt(3)+6*sqrt(2)),                      0 },
-                                                                { -8/(sqrt(3)+6*sqrt(2)),  8/(sqrt(3)+6*sqrt(2)),                      0 },
-                                                                { -8/(sqrt(3)+6*sqrt(2)),                      0,  8/(sqrt(3)+6*sqrt(2)) },
-                                                                {                      0,  8/(sqrt(3)+6*sqrt(2)),  8/(sqrt(3)+6*sqrt(2)) },
+                                                                {  4/(sqrt(3.0)+6*sqrt(2.0)), -4/(sqrt(3.0)+6*sqrt(2.0)),  4/(sqrt(3.0)+6*sqrt(2.0)) },
+                                                                {  4/(sqrt(3.0)+6*sqrt(2.0)),  4/(sqrt(3.0)+6*sqrt(2.0)), -4/(sqrt(3.0)+6*sqrt(2.0)) },
+                                                                { -4/(sqrt(3.0)+6*sqrt(2.0)), -4/(sqrt(3.0)+6*sqrt(2.0)), -4/(sqrt(3.0)+6*sqrt(2.0)) },
+                                                                { -4/(sqrt(3.0)+6*sqrt(2.0)),  4/(sqrt(3.0)+6*sqrt(2.0)),  4/(sqrt(3.0)+6*sqrt(2.0)) },
+                                                                {  8/(sqrt(3.0)+6*sqrt(2.0)),                      0,  8/(sqrt(3.0)+6*sqrt(2.0)) },
+                                                                {                      0, -8/(sqrt(3.0)+6*sqrt(2.0)),  8/(sqrt(3.0)+6*sqrt(2.0)) },
+                                                                {  8/(sqrt(3.0)+6*sqrt(2.0)), -8/(sqrt(3.0)+6*sqrt(2.0)),                      0 },
+                                                                {                      0,  8/(sqrt(3.0)+6*sqrt(2.0)), -8/(sqrt(3.0)+6*sqrt(2.0)) },
+                                                                {  8/(sqrt(3.0)+6*sqrt(2.0)),                      0, -8/(sqrt(3.0)+6*sqrt(2.0)) },
+                                                                {  8/(sqrt(3.0)+6*sqrt(2.0)),  8/(sqrt(3.0)+6*sqrt(2.0)),                      0 },
+                                                                { -8/(sqrt(3.0)+6*sqrt(2.0)),                      0, -8/(sqrt(3.0)+6*sqrt(2.0)) },
+                                                                {                      0, -8/(sqrt(3.0)+6*sqrt(2.0)), -8/(sqrt(3.0)+6*sqrt(2.0)) },
+                                                                { -8/(sqrt(3.0)+6*sqrt(2.0)), -8/(sqrt(3.0)+6*sqrt(2.0)),                      0 },
+                                                                { -8/(sqrt(3.0)+6*sqrt(2.0)),  8/(sqrt(3.0)+6*sqrt(2.0)),                      0 },
+                                                                { -8/(sqrt(3.0)+6*sqrt(2.0)),                      0,  8/(sqrt(3.0)+6*sqrt(2.0)) },
+                                                                {                      0,  8/(sqrt(3.0)+6*sqrt(2.0)),  8/(sqrt(3.0)+6*sqrt(2.0)) },
 };
 
-const double ptm_template_dhex_alt1[PTM_NUM_POINTS_DHEX][3] = {
+constexpr double ptm_template_dhex_alt1[PTM_NUM_POINTS_DHEX][3] = {
         {                                   0,                                   0,                                   0 },
-        {      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),  -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),   -4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) },
-        {       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),  -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),   -4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) },
-        {                                   0,    8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)),   -4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) },
-        {                                   0,                                   0,       4*sqrt(3)/(sqrt(3)+6*sqrt(2)) },
-        {      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),      -4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
-        {      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),  -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
-        {      -8*sqrt(2)/(sqrt(3)+6*sqrt(2)),                                   0,                                   0 },
-        {       8*sqrt(2)/(sqrt(3)+6*sqrt(2)),                                   0,                                   0 },
-        {       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),  -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
-        {       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),      -4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
-        {                                   0,    8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
-        {      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),       4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
-        {       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),       4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
-        {       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),  -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),  16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
-        {                                   0,    8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)),  16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
-        {      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),  -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),  16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
+        {      -4*sqrt(2.0)/(sqrt(3.0)+6*sqrt(2.0)),  -4*sqrt(6.0)/(3*(sqrt(3.0)+6*sqrt(2.0))),   -4*sqrt(3.0)/(3*sqrt(3.0)+18*sqrt(2.0)) },
+        {       4*sqrt(2.0)/(sqrt(3.0)+6*sqrt(2.0)),  -4*sqrt(6.0)/(3*(sqrt(3.0)+6*sqrt(2.0))),   -4*sqrt(3.0)/(3*sqrt(3.0)+18*sqrt(2.0)) },
+        {                                   0,    8*sqrt(6.0)/(3*sqrt(3.0)+18*sqrt(2.0)),   -4*sqrt(3.0)/(3*sqrt(3.0)+18*sqrt(2.0)) },
+        {                                   0,                                   0,       4*sqrt(3.0)/(sqrt(3.0)+6*sqrt(2.0)) },
+        {      -4*sqrt(2.0)/(sqrt(3.0)+6*sqrt(2.0)),      -4*sqrt(6.0)/(sqrt(3.0)+6*sqrt(2.0)),                                   0 },
+        {      -4*sqrt(2.0)/(sqrt(3.0)+6*sqrt(2.0)),  -4*sqrt(6.0)/(3*(sqrt(3.0)+6*sqrt(2.0))), -16*sqrt(3.0)/(3*(sqrt(3.0)+6*sqrt(2.0))) },
+        {      -8*sqrt(2.0)/(sqrt(3.0)+6*sqrt(2.0)),                                   0,                                   0 },
+        {       8*sqrt(2.0)/(sqrt(3.0)+6*sqrt(2.0)),                                   0,                                   0 },
+        {       4*sqrt(2.0)/(sqrt(3.0)+6*sqrt(2.0)),  -4*sqrt(6.0)/(3*(sqrt(3.0)+6*sqrt(2.0))), -16*sqrt(3.0)/(3*(sqrt(3.0)+6*sqrt(2.0))) },
+        {       4*sqrt(2.0)/(sqrt(3.0)+6*sqrt(2.0)),      -4*sqrt(6.0)/(sqrt(3.0)+6*sqrt(2.0)),                                   0 },
+        {                                   0,    8*sqrt(6.0)/(3*sqrt(3.0)+18*sqrt(2.0)), -16*sqrt(3.0)/(3*(sqrt(3.0)+6*sqrt(2.0))) },
+        {      -4*sqrt(2.0)/(sqrt(3.0)+6*sqrt(2.0)),       4*sqrt(6.0)/(sqrt(3.0)+6*sqrt(2.0)),                                   0 },
+        {       4*sqrt(2.0)/(sqrt(3.0)+6*sqrt(2.0)),       4*sqrt(6.0)/(sqrt(3.0)+6*sqrt(2.0)),                                   0 },
+        {       4*sqrt(2.0)/(sqrt(3.0)+6*sqrt(2.0)),  -4*sqrt(6.0)/(3*(sqrt(3.0)+6*sqrt(2.0))),  16*sqrt(3.0)/(3*(sqrt(3.0)+6*sqrt(2.0))) },
+        {                                   0,    8*sqrt(6.0)/(3*sqrt(3.0)+18*sqrt(2.0)),  16*sqrt(3.0)/(3*(sqrt(3.0)+6*sqrt(2.0))) },
+        {      -4*sqrt(2.0)/(sqrt(3.0)+6*sqrt(2.0)),  -4*sqrt(6.0)/(3*(sqrt(3.0)+6*sqrt(2.0))),  16*sqrt(3.0)/(3*(sqrt(3.0)+6*sqrt(2.0))) },
 };
 
-const double ptm_template_dhex_alt2[PTM_NUM_POINTS_DHEX][3] = {
+constexpr double ptm_template_dhex_alt2[PTM_NUM_POINTS_DHEX][3] = {
         {                                   0,                                   0,                                   0 },
-        {                                   0,   -8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)),    4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) },
-        {      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),   4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),    4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) },
-        {       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),   4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),    4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) },
-        {                                   0,                                   0,      -4*sqrt(3)/(sqrt(3)+6*sqrt(2)) },
-        {      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),      -4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
-        {                                   0,   -8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)),  16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
-        {       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),      -4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
-        {      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),       4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
-        {      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),   4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),  16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
-        {      -8*sqrt(2)/(sqrt(3)+6*sqrt(2)),                                   0,                                   0 },
-        {       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),   4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),  16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
-        {       8*sqrt(2)/(sqrt(3)+6*sqrt(2)),                                   0,                                   0 },
-        {       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),       4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
-        {      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),   4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
-        {       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),   4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
-        {                                   0,   -8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
+        {                                   0,   -8*sqrt(6.0)/(3*sqrt(3.0)+18*sqrt(2.0)),    4*sqrt(3.0)/(3*sqrt(3.0)+18*sqrt(2.0)) },
+        {      -4*sqrt(2.0)/(sqrt(3.0)+6*sqrt(2.0)),   4*sqrt(6.0)/(3*(sqrt(3.0)+6*sqrt(2.0))),    4*sqrt(3.0)/(3*sqrt(3.0)+18*sqrt(2.0)) },
+        {       4*sqrt(2.0)/(sqrt(3.0)+6*sqrt(2.0)),   4*sqrt(6.0)/(3*(sqrt(3.0)+6*sqrt(2.0))),    4*sqrt(3.0)/(3*sqrt(3.0)+18*sqrt(2.0)) },
+        {                                   0,                                   0,      -4*sqrt(3.0)/(sqrt(3.0)+6*sqrt(2.0)) },
+        {      -4*sqrt(2.0)/(sqrt(3.0)+6*sqrt(2.0)),      -4*sqrt(6.0)/(sqrt(3.0)+6*sqrt(2.0)),                                   0 },
+        {                                   0,   -8*sqrt(6.0)/(3*sqrt(3.0)+18*sqrt(2.0)),  16*sqrt(3.0)/(3*(sqrt(3.0)+6*sqrt(2.0))) },
+        {       4*sqrt(2.0)/(sqrt(3.0)+6*sqrt(2.0)),      -4*sqrt(6.0)/(sqrt(3.0)+6*sqrt(2.0)),                                   0 },
+        {      -4*sqrt(2.0)/(sqrt(3.0)+6*sqrt(2.0)),       4*sqrt(6.0)/(sqrt(3.0)+6*sqrt(2.0)),                                   0 },
+        {      -4*sqrt(2.0)/(sqrt(3.0)+6*sqrt(2.0)),   4*sqrt(6.0)/(3*(sqrt(3.0)+6*sqrt(2.0))),  16*sqrt(3.0)/(3*(sqrt(3.0)+6*sqrt(2.0))) },
+        {      -8*sqrt(2.0)/(sqrt(3.0)+6*sqrt(2.0)),                                   0,                                   0 },
+        {       4*sqrt(2.0)/(sqrt(3.0)+6*sqrt(2.0)),   4*sqrt(6.0)/(3*(sqrt(3.0)+6*sqrt(2.0))),  16*sqrt(3.0)/(3*(sqrt(3.0)+6*sqrt(2.0))) },
+        {       8*sqrt(2.0)/(sqrt(3.0)+6*sqrt(2.0)),                                   0,                                   0 },
+        {       4*sqrt(2.0)/(sqrt(3.0)+6*sqrt(2.0)),       4*sqrt(6.0)/(sqrt(3.0)+6*sqrt(2.0)),                                   0 },
+        {      -4*sqrt(2.0)/(sqrt(3.0)+6*sqrt(2.0)),   4*sqrt(6.0)/(3*(sqrt(3.0)+6*sqrt(2.0))), -16*sqrt(3.0)/(3*(sqrt(3.0)+6*sqrt(2.0))) },
+        {       4*sqrt(2.0)/(sqrt(3.0)+6*sqrt(2.0)),   4*sqrt(6.0)/(3*(sqrt(3.0)+6*sqrt(2.0))), -16*sqrt(3.0)/(3*(sqrt(3.0)+6*sqrt(2.0))) },
+        {                                   0,   -8*sqrt(6.0)/(3*sqrt(3.0)+18*sqrt(2.0)), -16*sqrt(3.0)/(3*(sqrt(3.0)+6*sqrt(2.0))) },
 };
 
-const double ptm_template_dhex_alt3[PTM_NUM_POINTS_DHEX][3] = {
+constexpr double ptm_template_dhex_alt3[PTM_NUM_POINTS_DHEX][3] = {
         {                                   0,                                   0,                                   0 },
-        {       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),  -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),    4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) },
-        {      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),  -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),    4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) },
-        {                                   0,    8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)),    4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) },
-        {                                   0,                                   0,      -4*sqrt(3)/(sqrt(3)+6*sqrt(2)) },
-        {       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),      -4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
-        {       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),  -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),  16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
-        {       8*sqrt(2)/(sqrt(3)+6*sqrt(2)),                                   0,                                   0 },
-        {      -8*sqrt(2)/(sqrt(3)+6*sqrt(2)),                                   0,                                   0 },
-        {      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),  -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),  16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
-        {      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),      -4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
-        {                                   0,    8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)),  16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
-        {       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),       4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
-        {      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),       4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
-        {      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),  -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
-        {                                   0,    8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
-        {       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),  -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
+        {       4*sqrt(2.0)/(sqrt(3.0)+6*sqrt(2.0)),  -4*sqrt(6.0)/(3*(sqrt(3.0)+6*sqrt(2.0))),    4*sqrt(3.0)/(3*sqrt(3.0)+18*sqrt(2.0)) },
+        {      -4*sqrt(2.0)/(sqrt(3.0)+6*sqrt(2.0)),  -4*sqrt(6.0)/(3*(sqrt(3.0)+6*sqrt(2.0))),    4*sqrt(3.0)/(3*sqrt(3.0)+18*sqrt(2.0)) },
+        {                                   0,    8*sqrt(6.0)/(3*sqrt(3.0)+18*sqrt(2.0)),    4*sqrt(3.0)/(3*sqrt(3.0)+18*sqrt(2.0)) },
+        {                                   0,                                   0,      -4*sqrt(3.0)/(sqrt(3.0)+6*sqrt(2.0)) },
+        {       4*sqrt(2.0)/(sqrt(3.0)+6*sqrt(2.0)),      -4*sqrt(6.0)/(sqrt(3.0)+6*sqrt(2.0)),                                   0 },
+        {       4*sqrt(2.0)/(sqrt(3.0)+6*sqrt(2.0)),  -4*sqrt(6.0)/(3*(sqrt(3.0)+6*sqrt(2.0))),  16*sqrt(3.0)/(3*(sqrt(3.0)+6*sqrt(2.0))) },
+        {       8*sqrt(2.0)/(sqrt(3.0)+6*sqrt(2.0)),                                   0,                                   0 },
+        {      -8*sqrt(2.0)/(sqrt(3.0)+6*sqrt(2.0)),                                   0,                                   0 },
+        {      -4*sqrt(2.0)/(sqrt(3.0)+6*sqrt(2.0)),  -4*sqrt(6.0)/(3*(sqrt(3.0)+6*sqrt(2.0))),  16*sqrt(3.0)/(3*(sqrt(3.0)+6*sqrt(2.0))) },
+        {      -4*sqrt(2.0)/(sqrt(3.0)+6*sqrt(2.0)),      -4*sqrt(6.0)/(sqrt(3.0)+6*sqrt(2.0)),                                   0 },
+        {                                   0,    8*sqrt(6.0)/(3*sqrt(3.0)+18*sqrt(2.0)),  16*sqrt(3.0)/(3*(sqrt(3.0)+6*sqrt(2.0))) },
+        {       4*sqrt(2.0)/(sqrt(3.0)+6*sqrt(2.0)),       4*sqrt(6.0)/(sqrt(3.0)+6*sqrt(2.0)),                                   0 },
+        {      -4*sqrt(2.0)/(sqrt(3.0)+6*sqrt(2.0)),       4*sqrt(6.0)/(sqrt(3.0)+6*sqrt(2.0)),                                   0 },
+        {      -4*sqrt(2.0)/(sqrt(3.0)+6*sqrt(2.0)),  -4*sqrt(6.0)/(3*(sqrt(3.0)+6*sqrt(2.0))), -16*sqrt(3.0)/(3*(sqrt(3.0)+6*sqrt(2.0))) },
+        {                                   0,    8*sqrt(6.0)/(3*sqrt(3.0)+18*sqrt(2.0)), -16*sqrt(3.0)/(3*(sqrt(3.0)+6*sqrt(2.0))) },
+        {       4*sqrt(2.0)/(sqrt(3.0)+6*sqrt(2.0)),  -4*sqrt(6.0)/(3*(sqrt(3.0)+6*sqrt(2.0))), -16*sqrt(3.0)/(3*(sqrt(3.0)+6*sqrt(2.0))) },
 };
 
 
-const double ptm_template_graphene_alt1[PTM_NUM_POINTS_GRAPHENE][3] = {
+constexpr double ptm_template_graphene_alt1[PTM_NUM_POINTS_GRAPHENE][3] = {
                                                                         {                    0,                    0,                    0 },
-                                                                        {   3*sqrt(3)/22-9./11,  -3./22+3*sqrt(3)/11,                    0 },
-                                                                        {   9./11-3*sqrt(3)/22,  -3./22+3*sqrt(3)/11,                    0 },
-                                                                        {                    0,  -6*sqrt(3)/11+3./11,                    0 },
-                                                                        { -18./11+3*sqrt(3)/11,                    0,                    0 },
-                                                                        {   3*sqrt(3)/22-9./11,  -9./22+9*sqrt(3)/11,                    0 },
-                                                                        {   9./11-3*sqrt(3)/22,  -9./22+9*sqrt(3)/11,                    0 },
-                                                                        { -3*sqrt(3)/11+18./11,                    0,                    0 },
-                                                                        {   9./11-3*sqrt(3)/22,  -9*sqrt(3)/11+9./22,                    0 },
-                                                                        {   3*sqrt(3)/22-9./11,  -9*sqrt(3)/11+9./22,                    0 },
+                                                                        {   3*sqrt(3.0)/22-9./11,  -3./22+3*sqrt(3.0)/11,                    0 },
+                                                                        {   9./11-3*sqrt(3.0)/22,  -3./22+3*sqrt(3.0)/11,                    0 },
+                                                                        {                    0,  -6*sqrt(3.0)/11+3./11,                    0 },
+                                                                        { -18./11+3*sqrt(3.0)/11,                    0,                    0 },
+                                                                        {   3*sqrt(3.0)/22-9./11,  -9./22+9*sqrt(3.0)/11,                    0 },
+                                                                        {   9./11-3*sqrt(3.0)/22,  -9./22+9*sqrt(3.0)/11,                    0 },
+                                                                        { -3*sqrt(3.0)/11+18./11,                    0,                    0 },
+                                                                        {   9./11-3*sqrt(3.0)/22,  -9*sqrt(3.0)/11+9./22,                    0 },
+                                                                        {   3*sqrt(3.0)/22-9./11,  -9*sqrt(3.0)/11+9./22,                    0 },
 };
 
 #endif
diff --git a/src/PTM/ptm_deformation_gradient.h b/src/PTM/ptm_deformation_gradient.h
index 07a7fdd23b..5305d54d19 100644
--- a/src/PTM/ptm_deformation_gradient.h
+++ b/src/PTM/ptm_deformation_gradient.h
@@ -21,7 +21,7 @@ namespace ptm {
 
 void calculate_deformation_gradient(int num_points, const double (*ideal_points)[3], int8_t* mapping, double (*normalized)[3], const double (*penrose)[3], double* F, double* res);
 
-const double penrose_sc[PTM_NUM_POINTS_SC][3] = {
+constexpr double penrose_sc[PTM_NUM_POINTS_SC][3] = {
         {    0,    0,    0 },
         {    0,    0, -0.5 },
         {    0,    0,  0.5 },
@@ -31,234 +31,234 @@ const double penrose_sc[PTM_NUM_POINTS_SC][3] = {
         {  0.5,    0,    0 },
 };
 
-const double penrose_fcc[PTM_NUM_POINTS_FCC][3] = {
+constexpr double penrose_fcc[PTM_NUM_POINTS_FCC][3] = {
         {          0,          0,          0 },
-        {  sqrt(2)/8,  sqrt(2)/8,          0 },
-        {          0,  sqrt(2)/8,  sqrt(2)/8 },
-        {  sqrt(2)/8,          0,  sqrt(2)/8 },
-        { -sqrt(2)/8, -sqrt(2)/8,          0 },
-        {          0, -sqrt(2)/8, -sqrt(2)/8 },
-        { -sqrt(2)/8,          0, -sqrt(2)/8 },
-        { -sqrt(2)/8,  sqrt(2)/8,          0 },
-        {          0, -sqrt(2)/8,  sqrt(2)/8 },
-        { -sqrt(2)/8,          0,  sqrt(2)/8 },
-        {  sqrt(2)/8, -sqrt(2)/8,          0 },
-        {          0,  sqrt(2)/8, -sqrt(2)/8 },
-        {  sqrt(2)/8,          0, -sqrt(2)/8 },
+        {  sqrt(2.0)/8,  sqrt(2.0)/8,          0 },
+        {          0,  sqrt(2.0)/8,  sqrt(2.0)/8 },
+        {  sqrt(2.0)/8,          0,  sqrt(2.0)/8 },
+        { -sqrt(2.0)/8, -sqrt(2.0)/8,          0 },
+        {          0, -sqrt(2.0)/8, -sqrt(2.0)/8 },
+        { -sqrt(2.0)/8,          0, -sqrt(2.0)/8 },
+        { -sqrt(2.0)/8,  sqrt(2.0)/8,          0 },
+        {          0, -sqrt(2.0)/8,  sqrt(2.0)/8 },
+        { -sqrt(2.0)/8,          0,  sqrt(2.0)/8 },
+        {  sqrt(2.0)/8, -sqrt(2.0)/8,          0 },
+        {          0,  sqrt(2.0)/8, -sqrt(2.0)/8 },
+        {  sqrt(2.0)/8,          0, -sqrt(2.0)/8 },
 };
 
-const double penrose_hcp[PTM_NUM_POINTS_HCP][3] = {
+constexpr double penrose_hcp[PTM_NUM_POINTS_HCP][3] = {
         {           0,           0,           0 },
-        {        1./8,  -sqrt(3)/8,           0 },
+        {        1./8,  -sqrt(3.0)/8,           0 },
         {       -1./4,           0,           0 },
-        {       -1./8,  sqrt(3)/24, -sqrt(6)/12 },
-        {        1./8,  sqrt(3)/24, -sqrt(6)/12 },
-        {           0, -sqrt(3)/12, -sqrt(6)/12 },
-        {       -1./8,   sqrt(3)/8,           0 },
-        {        1./8,   sqrt(3)/8,           0 },
+        {       -1./8,  sqrt(3.0)/24, -sqrt(6.0)/12 },
+        {        1./8,  sqrt(3.0)/24, -sqrt(6.0)/12 },
+        {           0, -sqrt(3.0)/12, -sqrt(6.0)/12 },
+        {       -1./8,   sqrt(3.0)/8,           0 },
+        {        1./8,   sqrt(3.0)/8,           0 },
         {        1./4,           0,           0 },
-        {       -1./8,  -sqrt(3)/8,           0 },
-        {           0, -sqrt(3)/12,  sqrt(6)/12 },
-        {        1./8,  sqrt(3)/24,  sqrt(6)/12 },
-        {       -1./8,  sqrt(3)/24,  sqrt(6)/12 },
+        {       -1./8,  -sqrt(3.0)/8,           0 },
+        {           0, -sqrt(3.0)/12,  sqrt(6.0)/12 },
+        {        1./8,  sqrt(3.0)/24,  sqrt(6.0)/12 },
+        {       -1./8,  sqrt(3.0)/24,  sqrt(6.0)/12 },
 };
 
-const double penrose_hcp_alt1[PTM_NUM_POINTS_HCP][3] = {
+constexpr double penrose_hcp_alt1[PTM_NUM_POINTS_HCP][3] = {
         {           0,           0,           0 },
         {        1./4,           0,           0 },
-        {       -1./8,  -sqrt(3)/8,           0 },
-        {       -1./8, -sqrt(3)/24, -sqrt(6)/12 },
-        {           0,  sqrt(3)/12, -sqrt(6)/12 },
-        {        1./8, -sqrt(3)/24, -sqrt(6)/12 },
+        {       -1./8,  -sqrt(3.0)/8,           0 },
+        {       -1./8, -sqrt(3.0)/24, -sqrt(6.0)/12 },
+        {           0,  sqrt(3.0)/12, -sqrt(6.0)/12 },
+        {        1./8, -sqrt(3.0)/24, -sqrt(6.0)/12 },
         {       -1./4,           0,           0 },
-        {       -1./8,   sqrt(3)/8,           0 },
-        {        1./8,   sqrt(3)/8,           0 },
-        {        1./8,  -sqrt(3)/8,           0 },
-        {        1./8, -sqrt(3)/24,  sqrt(6)/12 },
-        {           0,  sqrt(3)/12,  sqrt(6)/12 },
-        {       -1./8, -sqrt(3)/24,  sqrt(6)/12 },
+        {       -1./8,   sqrt(3.0)/8,           0 },
+        {        1./8,   sqrt(3.0)/8,           0 },
+        {        1./8,  -sqrt(3.0)/8,           0 },
+        {        1./8, -sqrt(3.0)/24,  sqrt(6.0)/12 },
+        {           0,  sqrt(3.0)/12,  sqrt(6.0)/12 },
+        {       -1./8, -sqrt(3.0)/24,  sqrt(6.0)/12 },
 };
 
-const double penrose_ico[PTM_NUM_POINTS_ICO][3] = {
+constexpr double penrose_ico[PTM_NUM_POINTS_ICO][3] = {
         {                          0,                          0,                          0 },
         {                          0,                          0,                       0.25 },
         {                          0,                          0,                      -0.25 },
-        { -sqrt(-10*sqrt(5) + 50)/40,          sqrt(5)/40 + 1./8,                -sqrt(5)/20 },
-        {  sqrt(-10*sqrt(5) + 50)/40,         -1./8 - sqrt(5)/40,                 sqrt(5)/20 },
-        {                          0,                -sqrt(5)/10,                -sqrt(5)/20 },
-        {                          0,                 sqrt(5)/10,                 sqrt(5)/20 },
-        {   sqrt(10*sqrt(5) + 50)/40,         -1./8 + sqrt(5)/40,                -sqrt(5)/20 },
-        {  -sqrt(10*sqrt(5) + 50)/40,         -sqrt(5)/40 + 1./8,                 sqrt(5)/20 },
-        {  -sqrt(10*sqrt(5) + 50)/40,         -1./8 + sqrt(5)/40,                -sqrt(5)/20 },
-        {   sqrt(10*sqrt(5) + 50)/40,         -sqrt(5)/40 + 1./8,                 sqrt(5)/20 },
-        {  sqrt(-10*sqrt(5) + 50)/40,          sqrt(5)/40 + 1./8,                -sqrt(5)/20 },
-        { -sqrt(-10*sqrt(5) + 50)/40,         -1./8 - sqrt(5)/40,                 sqrt(5)/20 },
+        { -sqrt(-10*sqrt(5.0) + 50)/40,          sqrt(5.0)/40 + 1./8,                -sqrt(5.0)/20 },
+        {  sqrt(-10*sqrt(5.0) + 50)/40,         -1./8 - sqrt(5.0)/40,                 sqrt(5.0)/20 },
+        {                          0,                -sqrt(5.0)/10,                -sqrt(5.0)/20 },
+        {                          0,                 sqrt(5.0)/10,                 sqrt(5.0)/20 },
+        {   sqrt(10*sqrt(5.0) + 50)/40,         -1./8 + sqrt(5.0)/40,                -sqrt(5.0)/20 },
+        {  -sqrt(10*sqrt(5.0) + 50)/40,         -sqrt(5.0)/40 + 1./8,                 sqrt(5.0)/20 },
+        {  -sqrt(10*sqrt(5.0) + 50)/40,         -1./8 + sqrt(5.0)/40,                -sqrt(5.0)/20 },
+        {   sqrt(10*sqrt(5.0) + 50)/40,         -sqrt(5.0)/40 + 1./8,                 sqrt(5.0)/20 },
+        {  sqrt(-10*sqrt(5.0) + 50)/40,          sqrt(5.0)/40 + 1./8,                -sqrt(5.0)/20 },
+        { -sqrt(-10*sqrt(5.0) + 50)/40,         -1./8 - sqrt(5.0)/40,                 sqrt(5.0)/20 },
 };
 
-const double penrose_bcc[PTM_NUM_POINTS_BCC][3] = {
+constexpr double penrose_bcc[PTM_NUM_POINTS_BCC][3] = {
         {                  0,                  0,                   0 },
-        {  3./56 + sqrt(3)/28,  3./56 + sqrt(3)/28,  3./56 + sqrt(3)/28 },
-        { -sqrt(3)/28 - 3./56,  3./56 + sqrt(3)/28,  3./56 + sqrt(3)/28 },
-        {  3./56 + sqrt(3)/28,  3./56 + sqrt(3)/28, -sqrt(3)/28 - 3./56 },
-        { -sqrt(3)/28 - 3./56, -sqrt(3)/28 - 3./56,  3./56 + sqrt(3)/28 },
-        {  3./56 + sqrt(3)/28, -sqrt(3)/28 - 3./56,  3./56 + sqrt(3)/28 },
-        { -sqrt(3)/28 - 3./56,  3./56 + sqrt(3)/28, -sqrt(3)/28 - 3./56 },
-        { -sqrt(3)/28 - 3./56, -sqrt(3)/28 - 3./56, -sqrt(3)/28 - 3./56 },
-        {  3./56 + sqrt(3)/28, -sqrt(3)/28 - 3./56, -sqrt(3)/28 - 3./56 },
-        {  3./28 + sqrt(3)/14,                   0,                   0 },
-        { -sqrt(3)/14 - 3./28,                   0,                   0 },
-        {                   0,  3./28 + sqrt(3)/14,                   0 },
-        {                   0, -sqrt(3)/14 - 3./28,                   0 },
-        {                   0,                   0,  3./28 + sqrt(3)/14 },
-        {                   0,                   0, -sqrt(3)/14 - 3./28 },
+        {  3./56 + sqrt(3.0)/28,  3./56 + sqrt(3.0)/28,  3./56 + sqrt(3.0)/28 },
+        { -sqrt(3.0)/28 - 3./56,  3./56 + sqrt(3.0)/28,  3./56 + sqrt(3.0)/28 },
+        {  3./56 + sqrt(3.0)/28,  3./56 + sqrt(3.0)/28, -sqrt(3.0)/28 - 3./56 },
+        { -sqrt(3.0)/28 - 3./56, -sqrt(3.0)/28 - 3./56,  3./56 + sqrt(3.0)/28 },
+        {  3./56 + sqrt(3.0)/28, -sqrt(3.0)/28 - 3./56,  3./56 + sqrt(3.0)/28 },
+        { -sqrt(3.0)/28 - 3./56,  3./56 + sqrt(3.0)/28, -sqrt(3.0)/28 - 3./56 },
+        { -sqrt(3.0)/28 - 3./56, -sqrt(3.0)/28 - 3./56, -sqrt(3.0)/28 - 3./56 },
+        {  3./56 + sqrt(3.0)/28, -sqrt(3.0)/28 - 3./56, -sqrt(3.0)/28 - 3./56 },
+        {  3./28 + sqrt(3.0)/14,                   0,                   0 },
+        { -sqrt(3.0)/14 - 3./28,                   0,                   0 },
+        {                   0,  3./28 + sqrt(3.0)/14,                   0 },
+        {                   0, -sqrt(3.0)/14 - 3./28,                   0 },
+        {                   0,                   0,  3./28 + sqrt(3.0)/14 },
+        {                   0,                   0, -sqrt(3.0)/14 - 3./28 },
 };
 
-const double penrose_dcub[PTM_NUM_POINTS_DCUB][3] = {
+constexpr double penrose_dcub[PTM_NUM_POINTS_DCUB][3] = {
         {                               0,                                0,                                0 },
-        {  23./(48*(-sqrt(3) + 6*sqrt(2))),  23./(48*(-sqrt(3) + 6*sqrt(2))),  23./(48*(-sqrt(3) + 6*sqrt(2))) },
-        {  23./(48*(-sqrt(3) + 6*sqrt(2))), -23./(-48*sqrt(3) + 288*sqrt(2)), -23./(-48*sqrt(3) + 288*sqrt(2)) },
-        { -23./(-48*sqrt(3) + 288*sqrt(2)), -23./(-48*sqrt(3) + 288*sqrt(2)),  23./(48*(-sqrt(3) + 6*sqrt(2))) },
-        { -23./(-48*sqrt(3) + 288*sqrt(2)),  23./(48*(-sqrt(3) + 6*sqrt(2))), -23./(-48*sqrt(3) + 288*sqrt(2)) },
-        {  23./(24*(-sqrt(3) + 6*sqrt(2))),  23./(24*(-sqrt(3) + 6*sqrt(2))),                                0 },
-        {                                0,  23./(24*(-sqrt(3) + 6*sqrt(2))),  23./(24*(-sqrt(3) + 6*sqrt(2))) },
-        {  23./(24*(-sqrt(3) + 6*sqrt(2))),                                0,  23./(24*(-sqrt(3) + 6*sqrt(2))) },
-        {                                0, -23./(-24*sqrt(3) + 144*sqrt(2)), -23./(-24*sqrt(3) + 144*sqrt(2)) },
-        {  23./(24*(-sqrt(3) + 6*sqrt(2))), -23./(-24*sqrt(3) + 144*sqrt(2)),                                0 },
-        {  23./(24*(-sqrt(3) + 6*sqrt(2))),                               0, -23./(-24*sqrt(3) + 144*sqrt(2)) },
-        { -23./(-24*sqrt(3) + 144*sqrt(2)), -23./(-24*sqrt(3) + 144*sqrt(2)),                                0 },
-        {                                0, -23./(-24*sqrt(3) + 144*sqrt(2)),  23./(24*(-sqrt(3) + 6*sqrt(2))) },
-        { -23./(-24*sqrt(3) + 144*sqrt(2)),                                0,  23./(24*(-sqrt(3) + 6*sqrt(2))) },
-        { -23./(-24*sqrt(3) + 144*sqrt(2)),                                0, -23./(-24*sqrt(3) + 144*sqrt(2)) },
-        { -23./(-24*sqrt(3) + 144*sqrt(2)),  23./(24*(-sqrt(3) + 6*sqrt(2))),                                0 },
-        {                                0,  23./(24*(-sqrt(3) + 6*sqrt(2))), -23./(-24*sqrt(3) + 144*sqrt(2)) },
+        {  23./(48*(-sqrt(3.0) + 6*sqrt(2.0))),  23./(48*(-sqrt(3.0) + 6*sqrt(2.0))),  23./(48*(-sqrt(3.0) + 6*sqrt(2.0))) },
+        {  23./(48*(-sqrt(3.0) + 6*sqrt(2.0))), -23./(-48*sqrt(3.0) + 288*sqrt(2.0)), -23./(-48*sqrt(3.0) + 288*sqrt(2.0)) },
+        { -23./(-48*sqrt(3.0) + 288*sqrt(2.0)), -23./(-48*sqrt(3.0) + 288*sqrt(2.0)),  23./(48*(-sqrt(3.0) + 6*sqrt(2.0))) },
+        { -23./(-48*sqrt(3.0) + 288*sqrt(2.0)),  23./(48*(-sqrt(3.0) + 6*sqrt(2.0))), -23./(-48*sqrt(3.0) + 288*sqrt(2.0)) },
+        {  23./(24*(-sqrt(3.0) + 6*sqrt(2.0))),  23./(24*(-sqrt(3.0) + 6*sqrt(2.0))),                                0 },
+        {                                0,  23./(24*(-sqrt(3.0) + 6*sqrt(2.0))),  23./(24*(-sqrt(3.0) + 6*sqrt(2.0))) },
+        {  23./(24*(-sqrt(3.0) + 6*sqrt(2.0))),                                0,  23./(24*(-sqrt(3.0) + 6*sqrt(2.0))) },
+        {                                0, -23./(-24*sqrt(3.0) + 144*sqrt(2.0)), -23./(-24*sqrt(3.0) + 144*sqrt(2.0)) },
+        {  23./(24*(-sqrt(3.0) + 6*sqrt(2.0))), -23./(-24*sqrt(3.0) + 144*sqrt(2.0)),                                0 },
+        {  23./(24*(-sqrt(3.0) + 6*sqrt(2.0))),                               0, -23./(-24*sqrt(3.0) + 144*sqrt(2.0)) },
+        { -23./(-24*sqrt(3.0) + 144*sqrt(2.0)), -23./(-24*sqrt(3.0) + 144*sqrt(2.0)),                                0 },
+        {                                0, -23./(-24*sqrt(3.0) + 144*sqrt(2.0)),  23./(24*(-sqrt(3.0) + 6*sqrt(2.0))) },
+        { -23./(-24*sqrt(3.0) + 144*sqrt(2.0)),                                0,  23./(24*(-sqrt(3.0) + 6*sqrt(2.0))) },
+        { -23./(-24*sqrt(3.0) + 144*sqrt(2.0)),                                0, -23./(-24*sqrt(3.0) + 144*sqrt(2.0)) },
+        { -23./(-24*sqrt(3.0) + 144*sqrt(2.0)),  23./(24*(-sqrt(3.0) + 6*sqrt(2.0))),                                0 },
+        {                                0,  23./(24*(-sqrt(3.0) + 6*sqrt(2.0))), -23./(-24*sqrt(3.0) + 144*sqrt(2.0)) },
 };
 
-const double penrose_dcub_alt1[PTM_NUM_POINTS_DCUB][3] = {
+constexpr double penrose_dcub_alt1[PTM_NUM_POINTS_DCUB][3] = {
         {                                0,                                0,                                0 },
-        {  23./(48*(-sqrt(3) + 6*sqrt(2))), -23./(-48*sqrt(3) + 288*sqrt(2)),  23./(48*(-sqrt(3) + 6*sqrt(2))) },
-        {  23./(48*(-sqrt(3) + 6*sqrt(2))),  23./(48*(-sqrt(3) + 6*sqrt(2))), -23./(-48*sqrt(3) + 288*sqrt(2)) },
-        { -23./(-48*sqrt(3) + 288*sqrt(2)), -23./(-48*sqrt(3) + 288*sqrt(2)), -23./(-48*sqrt(3) + 288*sqrt(2)) },
-        { -23./(-48*sqrt(3) + 288*sqrt(2)),  23./(48*(-sqrt(3) + 6*sqrt(2))),  23./(48*(-sqrt(3) + 6*sqrt(2))) },
-        {  23./(24*(-sqrt(3) + 6*sqrt(2))),                                0,  23./(24*(-sqrt(3) + 6*sqrt(2))) },
-        {                                0, -23./(-24*sqrt(3) + 144*sqrt(2)),  23./(24*(-sqrt(3) + 6*sqrt(2))) },
-        {  23./(24*(-sqrt(3) + 6*sqrt(2))), -23./(-24*sqrt(3) + 144*sqrt(2)),                                0 },
-        {                                0,  23./(24*(-sqrt(3) + 6*sqrt(2))), -23./(-24*sqrt(3) + 144*sqrt(2)) },
-        {  23./(24*(-sqrt(3) + 6*sqrt(2))),                                0, -23./(-24*sqrt(3) + 144*sqrt(2)) },
-        {  23./(24*(-sqrt(3) + 6*sqrt(2))),  23./(24*(-sqrt(3) + 6*sqrt(2))),                                0 },
-        { -23./(-24*sqrt(3) + 144*sqrt(2)),                                0, -23./(-24*sqrt(3) + 144*sqrt(2)) },
-        {                                0, -23./(-24*sqrt(3) + 144*sqrt(2)), -23./(-24*sqrt(3) + 144*sqrt(2)) },
-        { -23./(-24*sqrt(3) + 144*sqrt(2)), -23./(-24*sqrt(3) + 144*sqrt(2)),                                0 },
-        { -23./(-24*sqrt(3) + 144*sqrt(2)),  23./(24*(-sqrt(3) + 6*sqrt(2))),                                0 },
-        { -23./(-24*sqrt(3) + 144*sqrt(2)),                                0,  23./(24*(-sqrt(3) + 6*sqrt(2))) },
-        {                                0,  23./(24*(-sqrt(3) + 6*sqrt(2))),  23./(24*(-sqrt(3) + 6*sqrt(2))) },
+        {  23./(48*(-sqrt(3.0) + 6*sqrt(2.0))), -23./(-48*sqrt(3.0) + 288*sqrt(2.0)),  23./(48*(-sqrt(3.0) + 6*sqrt(2.0))) },
+        {  23./(48*(-sqrt(3.0) + 6*sqrt(2.0))),  23./(48*(-sqrt(3.0) + 6*sqrt(2.0))), -23./(-48*sqrt(3.0) + 288*sqrt(2.0)) },
+        { -23./(-48*sqrt(3.0) + 288*sqrt(2.0)), -23./(-48*sqrt(3.0) + 288*sqrt(2.0)), -23./(-48*sqrt(3.0) + 288*sqrt(2.0)) },
+        { -23./(-48*sqrt(3.0) + 288*sqrt(2.0)),  23./(48*(-sqrt(3.0) + 6*sqrt(2.0))),  23./(48*(-sqrt(3.0) + 6*sqrt(2.0))) },
+        {  23./(24*(-sqrt(3.0) + 6*sqrt(2.0))),                                0,  23./(24*(-sqrt(3.0) + 6*sqrt(2.0))) },
+        {                                0, -23./(-24*sqrt(3.0) + 144*sqrt(2.0)),  23./(24*(-sqrt(3.0) + 6*sqrt(2.0))) },
+        {  23./(24*(-sqrt(3.0) + 6*sqrt(2.0))), -23./(-24*sqrt(3.0) + 144*sqrt(2.0)),                                0 },
+        {                                0,  23./(24*(-sqrt(3.0) + 6*sqrt(2.0))), -23./(-24*sqrt(3.0) + 144*sqrt(2.0)) },
+        {  23./(24*(-sqrt(3.0) + 6*sqrt(2.0))),                                0, -23./(-24*sqrt(3.0) + 144*sqrt(2.0)) },
+        {  23./(24*(-sqrt(3.0) + 6*sqrt(2.0))),  23./(24*(-sqrt(3.0) + 6*sqrt(2.0))),                                0 },
+        { -23./(-24*sqrt(3.0) + 144*sqrt(2.0)),                                0, -23./(-24*sqrt(3.0) + 144*sqrt(2.0)) },
+        {                                0, -23./(-24*sqrt(3.0) + 144*sqrt(2.0)), -23./(-24*sqrt(3.0) + 144*sqrt(2.0)) },
+        { -23./(-24*sqrt(3.0) + 144*sqrt(2.0)), -23./(-24*sqrt(3.0) + 144*sqrt(2.0)),                                0 },
+        { -23./(-24*sqrt(3.0) + 144*sqrt(2.0)),  23./(24*(-sqrt(3.0) + 6*sqrt(2.0))),                                0 },
+        { -23./(-24*sqrt(3.0) + 144*sqrt(2.0)),                                0,  23./(24*(-sqrt(3.0) + 6*sqrt(2.0))) },
+        {                                0,  23./(24*(-sqrt(3.0) + 6*sqrt(2.0))),  23./(24*(-sqrt(3.0) + 6*sqrt(2.0))) },
 };
 
 
-const double penrose_dhex[PTM_NUM_POINTS_DHEX][3] = {
+constexpr double penrose_dhex[PTM_NUM_POINTS_DHEX][3] = {
         {                                        0,                                        0,                                        0 },
-        {  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)),  23*sqrt(6)/(144*(-sqrt(3) + 6*sqrt(2))), -23*sqrt(3)/(-144*sqrt(3) + 864*sqrt(2)) },
-        {                                        0,  -23*sqrt(6)/(-72*sqrt(3) + 432*sqrt(2)), -23*sqrt(3)/(-144*sqrt(3) + 864*sqrt(2)) },
-        {   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))),  23*sqrt(6)/(144*(-sqrt(3) + 6*sqrt(2))), -23*sqrt(3)/(-144*sqrt(3) + 864*sqrt(2)) },
-        {                                        0,                                        0,   23*sqrt(3)/(48*(-sqrt(3) + 6*sqrt(2))) },
-        {  -23*sqrt(2)/(-24*sqrt(3) + 144*sqrt(2)),                                        0,                                        0 },
-        {  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)),  23*sqrt(6)/(144*(-sqrt(3) + 6*sqrt(2))),  -23*sqrt(3)/(-36*sqrt(3) + 216*sqrt(2)) },
-        {  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)),   23*sqrt(6)/(48*(-sqrt(3) + 6*sqrt(2))),                                        0 },
-        {   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))),  -23*sqrt(6)/(-48*sqrt(3) + 288*sqrt(2)),                                        0 },
-        {                                        0,  -23*sqrt(6)/(-72*sqrt(3) + 432*sqrt(2)),  -23*sqrt(3)/(-36*sqrt(3) + 216*sqrt(2)) },
-        {  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)),  -23*sqrt(6)/(-48*sqrt(3) + 288*sqrt(2)),                                        0 },
-        {   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))),  23*sqrt(6)/(144*(-sqrt(3) + 6*sqrt(2))),  -23*sqrt(3)/(-36*sqrt(3) + 216*sqrt(2)) },
-        {   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))),   23*sqrt(6)/(48*(-sqrt(3) + 6*sqrt(2))),                                        0 },
-        {   23*sqrt(2)/(24*(-sqrt(3) + 6*sqrt(2))),                                        0,                                        0 },
-        {                                        0,  -23*sqrt(6)/(-72*sqrt(3) + 432*sqrt(2)),   23*sqrt(3)/(36*(-sqrt(3) + 6*sqrt(2))) },
-        {   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))),  23*sqrt(6)/(144*(-sqrt(3) + 6*sqrt(2))),   23*sqrt(3)/(36*(-sqrt(3) + 6*sqrt(2))) },
-        {  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)),  23*sqrt(6)/(144*(-sqrt(3) + 6*sqrt(2))),   23*sqrt(3)/(36*(-sqrt(3) + 6*sqrt(2))) },
+        {  -23*sqrt(2.0)/(-48*sqrt(3.0) + 288*sqrt(2.0)),  23*sqrt(6.0)/(144*(-sqrt(3.0) + 6*sqrt(2.0))), -23*sqrt(3.0)/(-144*sqrt(3.0) + 864*sqrt(2.0)) },
+        {                                        0,  -23*sqrt(6.0)/(-72*sqrt(3.0) + 432*sqrt(2.0)), -23*sqrt(3.0)/(-144*sqrt(3.0) + 864*sqrt(2.0)) },
+        {   23*sqrt(2.0)/(48*(-sqrt(3.0) + 6*sqrt(2.0))),  23*sqrt(6.0)/(144*(-sqrt(3.0) + 6*sqrt(2.0))), -23*sqrt(3.0)/(-144*sqrt(3.0) + 864*sqrt(2.0)) },
+        {                                        0,                                        0,   23*sqrt(3.0)/(48*(-sqrt(3.0) + 6*sqrt(2.0))) },
+        {  -23*sqrt(2.0)/(-24*sqrt(3.0) + 144*sqrt(2.0)),                                        0,                                        0 },
+        {  -23*sqrt(2.0)/(-48*sqrt(3.0) + 288*sqrt(2.0)),  23*sqrt(6.0)/(144*(-sqrt(3.0) + 6*sqrt(2.0))),  -23*sqrt(3.0)/(-36*sqrt(3.0) + 216*sqrt(2.0)) },
+        {  -23*sqrt(2.0)/(-48*sqrt(3.0) + 288*sqrt(2.0)),   23*sqrt(6.0)/(48*(-sqrt(3.0) + 6*sqrt(2.0))),                                        0 },
+        {   23*sqrt(2.0)/(48*(-sqrt(3.0) + 6*sqrt(2.0))),  -23*sqrt(6.0)/(-48*sqrt(3.0) + 288*sqrt(2.0)),                                        0 },
+        {                                        0,  -23*sqrt(6.0)/(-72*sqrt(3.0) + 432*sqrt(2.0)),  -23*sqrt(3.0)/(-36*sqrt(3.0) + 216*sqrt(2.0)) },
+        {  -23*sqrt(2.0)/(-48*sqrt(3.0) + 288*sqrt(2.0)),  -23*sqrt(6.0)/(-48*sqrt(3.0) + 288*sqrt(2.0)),                                        0 },
+        {   23*sqrt(2.0)/(48*(-sqrt(3.0) + 6*sqrt(2.0))),  23*sqrt(6.0)/(144*(-sqrt(3.0) + 6*sqrt(2.0))),  -23*sqrt(3.0)/(-36*sqrt(3.0) + 216*sqrt(2.0)) },
+        {   23*sqrt(2.0)/(48*(-sqrt(3.0) + 6*sqrt(2.0))),   23*sqrt(6.0)/(48*(-sqrt(3.0) + 6*sqrt(2.0))),                                        0 },
+        {   23*sqrt(2.0)/(24*(-sqrt(3.0) + 6*sqrt(2.0))),                                        0,                                        0 },
+        {                                        0,  -23*sqrt(6.0)/(-72*sqrt(3.0) + 432*sqrt(2.0)),   23*sqrt(3.0)/(36*(-sqrt(3.0) + 6*sqrt(2.0))) },
+        {   23*sqrt(2.0)/(48*(-sqrt(3.0) + 6*sqrt(2.0))),  23*sqrt(6.0)/(144*(-sqrt(3.0) + 6*sqrt(2.0))),   23*sqrt(3.0)/(36*(-sqrt(3.0) + 6*sqrt(2.0))) },
+        {  -23*sqrt(2.0)/(-48*sqrt(3.0) + 288*sqrt(2.0)),  23*sqrt(6.0)/(144*(-sqrt(3.0) + 6*sqrt(2.0))),   23*sqrt(3.0)/(36*(-sqrt(3.0) + 6*sqrt(2.0))) },
 };
 
-const double penrose_dhex_alt1[PTM_NUM_POINTS_DHEX][3] = {
+constexpr double penrose_dhex_alt1[PTM_NUM_POINTS_DHEX][3] = {
         {                                        0,                                        0,                                        0 },
-        {  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)), -23*sqrt(6)/(-144*sqrt(3) + 864*sqrt(2)), -23*sqrt(3)/(-144*sqrt(3) + 864*sqrt(2)) },
-        {   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))), -23*sqrt(6)/(-144*sqrt(3) + 864*sqrt(2)), -23*sqrt(3)/(-144*sqrt(3) + 864*sqrt(2)) },
-        {                                        0,   23*sqrt(6)/(72*(-sqrt(3) + 6*sqrt(2))), -23*sqrt(3)/(-144*sqrt(3) + 864*sqrt(2)) },
-        {                                        0,                                        0,   23*sqrt(3)/(48*(-sqrt(3) + 6*sqrt(2))) },
-        {  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)),  -23*sqrt(6)/(-48*sqrt(3) + 288*sqrt(2)),                                        0 },
-        {  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)), -23*sqrt(6)/(-144*sqrt(3) + 864*sqrt(2)),  -23*sqrt(3)/(-36*sqrt(3) + 216*sqrt(2)) },
-        {  -23*sqrt(2)/(-24*sqrt(3) + 144*sqrt(2)),                                        0,                                        0 },
-        {   23*sqrt(2)/(24*(-sqrt(3) + 6*sqrt(2))),                                        0,                                        0 },
-        {   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))), -23*sqrt(6)/(-144*sqrt(3) + 864*sqrt(2)),  -23*sqrt(3)/(-36*sqrt(3) + 216*sqrt(2)) },
-        {   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))),  -23*sqrt(6)/(-48*sqrt(3) + 288*sqrt(2)),                                        0 },
-        {                                        0,   23*sqrt(6)/(72*(-sqrt(3) + 6*sqrt(2))),  -23*sqrt(3)/(-36*sqrt(3) + 216*sqrt(2)) },
-        {  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)),   23*sqrt(6)/(48*(-sqrt(3) + 6*sqrt(2))),                                        0 },
-        {   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))),   23*sqrt(6)/(48*(-sqrt(3) + 6*sqrt(2))),                                        0 },
-        {   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))), -23*sqrt(6)/(-144*sqrt(3) + 864*sqrt(2)),   23*sqrt(3)/(36*(-sqrt(3) + 6*sqrt(2))) },
-        {                                        0,   23*sqrt(6)/(72*(-sqrt(3) + 6*sqrt(2))),   23*sqrt(3)/(36*(-sqrt(3) + 6*sqrt(2))) },
-        {  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)), -23*sqrt(6)/(-144*sqrt(3) + 864*sqrt(2)),   23*sqrt(3)/(36*(-sqrt(3) + 6*sqrt(2))) },
+        {  -23*sqrt(2.0)/(-48*sqrt(3.0) + 288*sqrt(2.0)), -23*sqrt(6.0)/(-144*sqrt(3.0) + 864*sqrt(2.0)), -23*sqrt(3.0)/(-144*sqrt(3.0) + 864*sqrt(2.0)) },
+        {   23*sqrt(2.0)/(48*(-sqrt(3.0) + 6*sqrt(2.0))), -23*sqrt(6.0)/(-144*sqrt(3.0) + 864*sqrt(2.0)), -23*sqrt(3.0)/(-144*sqrt(3.0) + 864*sqrt(2.0)) },
+        {                                        0,   23*sqrt(6.0)/(72*(-sqrt(3.0) + 6*sqrt(2.0))), -23*sqrt(3.0)/(-144*sqrt(3.0) + 864*sqrt(2.0)) },
+        {                                        0,                                        0,   23*sqrt(3.0)/(48*(-sqrt(3.0) + 6*sqrt(2.0))) },
+        {  -23*sqrt(2.0)/(-48*sqrt(3.0) + 288*sqrt(2.0)),  -23*sqrt(6.0)/(-48*sqrt(3.0) + 288*sqrt(2.0)),                                        0 },
+        {  -23*sqrt(2.0)/(-48*sqrt(3.0) + 288*sqrt(2.0)), -23*sqrt(6.0)/(-144*sqrt(3.0) + 864*sqrt(2.0)),  -23*sqrt(3.0)/(-36*sqrt(3.0) + 216*sqrt(2.0)) },
+        {  -23*sqrt(2.0)/(-24*sqrt(3.0) + 144*sqrt(2.0)),                                        0,                                        0 },
+        {   23*sqrt(2.0)/(24*(-sqrt(3.0) + 6*sqrt(2.0))),                                        0,                                        0 },
+        {   23*sqrt(2.0)/(48*(-sqrt(3.0) + 6*sqrt(2.0))), -23*sqrt(6.0)/(-144*sqrt(3.0) + 864*sqrt(2.0)),  -23*sqrt(3.0)/(-36*sqrt(3.0) + 216*sqrt(2.0)) },
+        {   23*sqrt(2.0)/(48*(-sqrt(3.0) + 6*sqrt(2.0))),  -23*sqrt(6.0)/(-48*sqrt(3.0) + 288*sqrt(2.0)),                                        0 },
+        {                                        0,   23*sqrt(6.0)/(72*(-sqrt(3.0) + 6*sqrt(2.0))),  -23*sqrt(3.0)/(-36*sqrt(3.0) + 216*sqrt(2.0)) },
+        {  -23*sqrt(2.0)/(-48*sqrt(3.0) + 288*sqrt(2.0)),   23*sqrt(6.0)/(48*(-sqrt(3.0) + 6*sqrt(2.0))),                                        0 },
+        {   23*sqrt(2.0)/(48*(-sqrt(3.0) + 6*sqrt(2.0))),   23*sqrt(6.0)/(48*(-sqrt(3.0) + 6*sqrt(2.0))),                                        0 },
+        {   23*sqrt(2.0)/(48*(-sqrt(3.0) + 6*sqrt(2.0))), -23*sqrt(6.0)/(-144*sqrt(3.0) + 864*sqrt(2.0)),   23*sqrt(3.0)/(36*(-sqrt(3.0) + 6*sqrt(2.0))) },
+        {                                        0,   23*sqrt(6.0)/(72*(-sqrt(3.0) + 6*sqrt(2.0))),   23*sqrt(3.0)/(36*(-sqrt(3.0) + 6*sqrt(2.0))) },
+        {  -23*sqrt(2.0)/(-48*sqrt(3.0) + 288*sqrt(2.0)), -23*sqrt(6.0)/(-144*sqrt(3.0) + 864*sqrt(2.0)),   23*sqrt(3.0)/(36*(-sqrt(3.0) + 6*sqrt(2.0))) },
 };
 
-const double penrose_dhex_alt2[PTM_NUM_POINTS_DHEX][3] = {
+constexpr double penrose_dhex_alt2[PTM_NUM_POINTS_DHEX][3] = {
         {                                       0,                                       0,                                       0 },
-        {                                       0, -23*sqrt(6)/(-72*sqrt(3) + 432*sqrt(2)), 23*sqrt(3)/(144*(-sqrt(3) + 6*sqrt(2))) },
-        { -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)), 23*sqrt(6)/(144*(-sqrt(3) + 6*sqrt(2))), 23*sqrt(3)/(144*(-sqrt(3) + 6*sqrt(2))) },
-        {  23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))), 23*sqrt(6)/(144*(-sqrt(3) + 6*sqrt(2))), 23*sqrt(3)/(144*(-sqrt(3) + 6*sqrt(2))) },
-        {                                       0,                                       0, -23*sqrt(3)/(-48*sqrt(3) + 288*sqrt(2)) },
-        { -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)), -23*sqrt(6)/(-48*sqrt(3) + 288*sqrt(2)),                                       0 },
-        {                                       0, -23*sqrt(6)/(-72*sqrt(3) + 432*sqrt(2)),  23*sqrt(3)/(36*(-sqrt(3) + 6*sqrt(2))) },
-        {  23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))), -23*sqrt(6)/(-48*sqrt(3) + 288*sqrt(2)),                                       0 },
-        { -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)),  23*sqrt(6)/(48*(-sqrt(3) + 6*sqrt(2))),                                       0 },
-        { -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)), 23*sqrt(6)/(144*(-sqrt(3) + 6*sqrt(2))),  23*sqrt(3)/(36*(-sqrt(3) + 6*sqrt(2))) },
-        { -23*sqrt(2)/(-24*sqrt(3) + 144*sqrt(2)),                                       0,                                       0 },
-        {  23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))), 23*sqrt(6)/(144*(-sqrt(3) + 6*sqrt(2))),  23*sqrt(3)/(36*(-sqrt(3) + 6*sqrt(2))) },
-        {  23*sqrt(2)/(24*(-sqrt(3) + 6*sqrt(2))),                                       0,                                       0 },
-        {  23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))),  23*sqrt(6)/(48*(-sqrt(3) + 6*sqrt(2))),                                       0 },
-        { -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)), 23*sqrt(6)/(144*(-sqrt(3) + 6*sqrt(2))), -23*sqrt(3)/(-36*sqrt(3) + 216*sqrt(2)) },
-        {  23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))), 23*sqrt(6)/(144*(-sqrt(3) + 6*sqrt(2))), -23*sqrt(3)/(-36*sqrt(3) + 216*sqrt(2)) },
-        {                                       0, -23*sqrt(6)/(-72*sqrt(3) + 432*sqrt(2)), -23*sqrt(3)/(-36*sqrt(3) + 216*sqrt(2)) },
+        {                                       0, -23*sqrt(6.0)/(-72*sqrt(3.0) + 432*sqrt(2.0)), 23*sqrt(3.0)/(144*(-sqrt(3.0) + 6*sqrt(2.0))) },
+        { -23*sqrt(2.0)/(-48*sqrt(3.0) + 288*sqrt(2.0)), 23*sqrt(6.0)/(144*(-sqrt(3.0) + 6*sqrt(2.0))), 23*sqrt(3.0)/(144*(-sqrt(3.0) + 6*sqrt(2.0))) },
+        {  23*sqrt(2.0)/(48*(-sqrt(3.0) + 6*sqrt(2.0))), 23*sqrt(6.0)/(144*(-sqrt(3.0) + 6*sqrt(2.0))), 23*sqrt(3.0)/(144*(-sqrt(3.0) + 6*sqrt(2.0))) },
+        {                                       0,                                       0, -23*sqrt(3.0)/(-48*sqrt(3.0) + 288*sqrt(2.0)) },
+        { -23*sqrt(2.0)/(-48*sqrt(3.0) + 288*sqrt(2.0)), -23*sqrt(6.0)/(-48*sqrt(3.0) + 288*sqrt(2.0)),                                       0 },
+        {                                       0, -23*sqrt(6.0)/(-72*sqrt(3.0) + 432*sqrt(2.0)),  23*sqrt(3.0)/(36*(-sqrt(3.0) + 6*sqrt(2.0))) },
+        {  23*sqrt(2.0)/(48*(-sqrt(3.0) + 6*sqrt(2.0))), -23*sqrt(6.0)/(-48*sqrt(3.0) + 288*sqrt(2.0)),                                       0 },
+        { -23*sqrt(2.0)/(-48*sqrt(3.0) + 288*sqrt(2.0)),  23*sqrt(6.0)/(48*(-sqrt(3.0) + 6*sqrt(2.0))),                                       0 },
+        { -23*sqrt(2.0)/(-48*sqrt(3.0) + 288*sqrt(2.0)), 23*sqrt(6.0)/(144*(-sqrt(3.0) + 6*sqrt(2.0))),  23*sqrt(3.0)/(36*(-sqrt(3.0) + 6*sqrt(2.0))) },
+        { -23*sqrt(2.0)/(-24*sqrt(3.0) + 144*sqrt(2.0)),                                       0,                                       0 },
+        {  23*sqrt(2.0)/(48*(-sqrt(3.0) + 6*sqrt(2.0))), 23*sqrt(6.0)/(144*(-sqrt(3.0) + 6*sqrt(2.0))),  23*sqrt(3.0)/(36*(-sqrt(3.0) + 6*sqrt(2.0))) },
+        {  23*sqrt(2.0)/(24*(-sqrt(3.0) + 6*sqrt(2.0))),                                       0,                                       0 },
+        {  23*sqrt(2.0)/(48*(-sqrt(3.0) + 6*sqrt(2.0))),  23*sqrt(6.0)/(48*(-sqrt(3.0) + 6*sqrt(2.0))),                                       0 },
+        { -23*sqrt(2.0)/(-48*sqrt(3.0) + 288*sqrt(2.0)), 23*sqrt(6.0)/(144*(-sqrt(3.0) + 6*sqrt(2.0))), -23*sqrt(3.0)/(-36*sqrt(3.0) + 216*sqrt(2.0)) },
+        {  23*sqrt(2.0)/(48*(-sqrt(3.0) + 6*sqrt(2.0))), 23*sqrt(6.0)/(144*(-sqrt(3.0) + 6*sqrt(2.0))), -23*sqrt(3.0)/(-36*sqrt(3.0) + 216*sqrt(2.0)) },
+        {                                       0, -23*sqrt(6.0)/(-72*sqrt(3.0) + 432*sqrt(2.0)), -23*sqrt(3.0)/(-36*sqrt(3.0) + 216*sqrt(2.0)) },
 };
 
-const double penrose_dhex_alt3[PTM_NUM_POINTS_DHEX][3] = {
+constexpr double penrose_dhex_alt3[PTM_NUM_POINTS_DHEX][3] = {
         {                                        0,                                        0,                                        0 },
-        {   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))), -23*sqrt(6)/(-144*sqrt(3) + 864*sqrt(2)),  23*sqrt(3)/(144*(-sqrt(3) + 6*sqrt(2))) },
-        {  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)), -23*sqrt(6)/(-144*sqrt(3) + 864*sqrt(2)),  23*sqrt(3)/(144*(-sqrt(3) + 6*sqrt(2))) },
-        {                                        0,   23*sqrt(6)/(72*(-sqrt(3) + 6*sqrt(2))),  23*sqrt(3)/(144*(-sqrt(3) + 6*sqrt(2))) },
-        {                                        0,                                        0,  -23*sqrt(3)/(-48*sqrt(3) + 288*sqrt(2)) },
-        {   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))),  -23*sqrt(6)/(-48*sqrt(3) + 288*sqrt(2)),                                        0 },
-        {   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))), -23*sqrt(6)/(-144*sqrt(3) + 864*sqrt(2)),   23*sqrt(3)/(36*(-sqrt(3) + 6*sqrt(2))) },
-        {   23*sqrt(2)/(24*(-sqrt(3) + 6*sqrt(2))),                                        0,                                        0 },
-        {  -23*sqrt(2)/(-24*sqrt(3) + 144*sqrt(2)),                                        0,                                        0 },
-        {  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)), -23*sqrt(6)/(-144*sqrt(3) + 864*sqrt(2)),   23*sqrt(3)/(36*(-sqrt(3) + 6*sqrt(2))) },
-        {  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)),  -23*sqrt(6)/(-48*sqrt(3) + 288*sqrt(2)),                                        0 },
-        {                                        0,   23*sqrt(6)/(72*(-sqrt(3) + 6*sqrt(2))),   23*sqrt(3)/(36*(-sqrt(3) + 6*sqrt(2))) },
-        {   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))),   23*sqrt(6)/(48*(-sqrt(3) + 6*sqrt(2))),                                        0 },
-        {  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)),   23*sqrt(6)/(48*(-sqrt(3) + 6*sqrt(2))),                                        0 },
-        {  -23*sqrt(2)/(-48*sqrt(3) + 288*sqrt(2)), -23*sqrt(6)/(-144*sqrt(3) + 864*sqrt(2)),  -23*sqrt(3)/(-36*sqrt(3) + 216*sqrt(2)) },
-        {                                        0,   23*sqrt(6)/(72*(-sqrt(3) + 6*sqrt(2))),  -23*sqrt(3)/(-36*sqrt(3) + 216*sqrt(2)) },
-        {   23*sqrt(2)/(48*(-sqrt(3) + 6*sqrt(2))), -23*sqrt(6)/(-144*sqrt(3) + 864*sqrt(2)),  -23*sqrt(3)/(-36*sqrt(3) + 216*sqrt(2)) },
+        {   23*sqrt(2.0)/(48*(-sqrt(3.0) + 6*sqrt(2.0))), -23*sqrt(6.0)/(-144*sqrt(3.0) + 864*sqrt(2.0)),  23*sqrt(3.0)/(144*(-sqrt(3.0) + 6*sqrt(2.0))) },
+        {  -23*sqrt(2.0)/(-48*sqrt(3.0) + 288*sqrt(2.0)), -23*sqrt(6.0)/(-144*sqrt(3.0) + 864*sqrt(2.0)),  23*sqrt(3.0)/(144*(-sqrt(3.0) + 6*sqrt(2.0))) },
+        {                                        0,   23*sqrt(6.0)/(72*(-sqrt(3.0) + 6*sqrt(2.0))),  23*sqrt(3.0)/(144*(-sqrt(3.0) + 6*sqrt(2.0))) },
+        {                                        0,                                        0,  -23*sqrt(3.0)/(-48*sqrt(3.0) + 288*sqrt(2.0)) },
+        {   23*sqrt(2.0)/(48*(-sqrt(3.0) + 6*sqrt(2.0))),  -23*sqrt(6.0)/(-48*sqrt(3.0) + 288*sqrt(2.0)),                                        0 },
+        {   23*sqrt(2.0)/(48*(-sqrt(3.0) + 6*sqrt(2.0))), -23*sqrt(6.0)/(-144*sqrt(3.0) + 864*sqrt(2.0)),   23*sqrt(3.0)/(36*(-sqrt(3.0) + 6*sqrt(2.0))) },
+        {   23*sqrt(2.0)/(24*(-sqrt(3.0) + 6*sqrt(2.0))),                                        0,                                        0 },
+        {  -23*sqrt(2.0)/(-24*sqrt(3.0) + 144*sqrt(2.0)),                                        0,                                        0 },
+        {  -23*sqrt(2.0)/(-48*sqrt(3.0) + 288*sqrt(2.0)), -23*sqrt(6.0)/(-144*sqrt(3.0) + 864*sqrt(2.0)),   23*sqrt(3.0)/(36*(-sqrt(3.0) + 6*sqrt(2.0))) },
+        {  -23*sqrt(2.0)/(-48*sqrt(3.0) + 288*sqrt(2.0)),  -23*sqrt(6.0)/(-48*sqrt(3.0) + 288*sqrt(2.0)),                                        0 },
+        {                                        0,   23*sqrt(6.0)/(72*(-sqrt(3.0) + 6*sqrt(2.0))),   23*sqrt(3.0)/(36*(-sqrt(3.0) + 6*sqrt(2.0))) },
+        {   23*sqrt(2.0)/(48*(-sqrt(3.0) + 6*sqrt(2.0))),   23*sqrt(6.0)/(48*(-sqrt(3.0) + 6*sqrt(2.0))),                                        0 },
+        {  -23*sqrt(2.0)/(-48*sqrt(3.0) + 288*sqrt(2.0)),   23*sqrt(6.0)/(48*(-sqrt(3.0) + 6*sqrt(2.0))),                                        0 },
+        {  -23*sqrt(2.0)/(-48*sqrt(3.0) + 288*sqrt(2.0)), -23*sqrt(6.0)/(-144*sqrt(3.0) + 864*sqrt(2.0)),  -23*sqrt(3.0)/(-36*sqrt(3.0) + 216*sqrt(2.0)) },
+        {                                        0,   23*sqrt(6.0)/(72*(-sqrt(3.0) + 6*sqrt(2.0))),  -23*sqrt(3.0)/(-36*sqrt(3.0) + 216*sqrt(2.0)) },
+        {   23*sqrt(2.0)/(48*(-sqrt(3.0) + 6*sqrt(2.0))), -23*sqrt(6.0)/(-144*sqrt(3.0) + 864*sqrt(2.0)),  -23*sqrt(3.0)/(-36*sqrt(3.0) + 216*sqrt(2.0)) },
 };
 
 
-const double penrose_graphene[PTM_NUM_POINTS_GRAPHENE][3] = {
+constexpr double penrose_graphene[PTM_NUM_POINTS_GRAPHENE][3] = {
         {                     0,                     0,                   0 },
-        {                     0,  2./63 + 4*sqrt(3)/63,                   0 },
-        {    sqrt(3)/63 + 2./21, -2*sqrt(3)/63 - 1./63,                   0 },
-        {   -2./21 - sqrt(3)/63, -2*sqrt(3)/63 - 1./63,                   0 },
-        {   -2./21 - sqrt(3)/63,  1./21 + 2*sqrt(3)/21,                   0 },
-        {    sqrt(3)/63 + 2./21,  1./21 + 2*sqrt(3)/21,                   0 },
-        {  2*sqrt(3)/63 + 4./21,                     0,                   0 },
-        {    sqrt(3)/63 + 2./21, -2*sqrt(3)/21 - 1./21,                   0 },
-        {   -2./21 - sqrt(3)/63, -2*sqrt(3)/21 - 1./21,                   0 },
-        { -4./21 - 2*sqrt(3)/63,                     0,                   0 },
+        {                     0,  2./63 + 4*sqrt(3.0)/63,                   0 },
+        {    sqrt(3.0)/63 + 2./21, -2*sqrt(3.0)/63 - 1./63,                   0 },
+        {   -2./21 - sqrt(3.0)/63, -2*sqrt(3.0)/63 - 1./63,                   0 },
+        {   -2./21 - sqrt(3.0)/63,  1./21 + 2*sqrt(3.0)/21,                   0 },
+        {    sqrt(3.0)/63 + 2./21,  1./21 + 2*sqrt(3.0)/21,                   0 },
+        {  2*sqrt(3.0)/63 + 4./21,                     0,                   0 },
+        {    sqrt(3.0)/63 + 2./21, -2*sqrt(3.0)/21 - 1./21,                   0 },
+        {   -2./21 - sqrt(3.0)/63, -2*sqrt(3.0)/21 - 1./21,                   0 },
+        { -4./21 - 2*sqrt(3.0)/63,                     0,                   0 },
 };
 
-const double penrose_graphene_alt1[PTM_NUM_POINTS_GRAPHENE][3] = {
+constexpr double penrose_graphene_alt1[PTM_NUM_POINTS_GRAPHENE][3] = {
         {                     0,                     0,                    0 },
-        {   -2./21 - sqrt(3)/63,  1./63 + 2*sqrt(3)/63,                    0 },
-        {    sqrt(3)/63 + 2./21,  1./63 + 2*sqrt(3)/63,                    0 },
-        {                     0, -4*sqrt(3)/63 - 2./63,                    0 },
-        { -4./21 - 2*sqrt(3)/63,                     0,                    0 },
-        {   -2./21 - sqrt(3)/63,  1./21 + 2*sqrt(3)/21,                    0 },
-        {    sqrt(3)/63 + 2./21,  1./21 + 2*sqrt(3)/21,                    0 },
-        {  2*sqrt(3)/63 + 4./21,                     0,                    0 },
-        {    sqrt(3)/63 + 2./21, -2*sqrt(3)/21 - 1./21,                    0 },
-        {   -2./21 - sqrt(3)/63, -2*sqrt(3)/21 - 1./21,                    0 },
+        {   -2./21 - sqrt(3.0)/63,  1./63 + 2*sqrt(3.0)/63,                    0 },
+        {    sqrt(3.0)/63 + 2./21,  1./63 + 2*sqrt(3.0)/63,                    0 },
+        {                     0, -4*sqrt(3.0)/63 - 2./63,                    0 },
+        { -4./21 - 2*sqrt(3.0)/63,                     0,                    0 },
+        {   -2./21 - sqrt(3.0)/63,  1./21 + 2*sqrt(3.0)/21,                    0 },
+        {    sqrt(3.0)/63 + 2./21,  1./21 + 2*sqrt(3.0)/21,                    0 },
+        {  2*sqrt(3.0)/63 + 4./21,                     0,                    0 },
+        {    sqrt(3.0)/63 + 2./21, -2*sqrt(3.0)/21 - 1./21,                    0 },
+        {   -2./21 - sqrt(3.0)/63, -2*sqrt(3.0)/21 - 1./21,                    0 },
 };
 
 }
diff --git a/src/PTM/ptm_index.cpp b/src/PTM/ptm_index.cpp
index 453d79dfde..6da8370870 100644
--- a/src/PTM/ptm_index.cpp
+++ b/src/PTM/ptm_index.cpp
@@ -32,20 +32,20 @@ static double calculate_interatomic_distance(int type, double scale) {
         double c[9] = {0,
                        1,
                        1,
-                       (7. - 3.5 * sqrt(3)),
+                       (7. - 3.5 * sqrt(3.0)),
                        1,
                        1,
-                       sqrt(3) * 4. / (6 * sqrt(2) + sqrt(3)),
-                       sqrt(3) * 4. / (6 * sqrt(2) + sqrt(3)),
-                       -3. / 11 + 6 * sqrt(3) / 11};
+                       sqrt(3.0) * 4. / (6 * sqrt(2.0) + sqrt(3.0)),
+                       sqrt(3.0) * 4. / (6 * sqrt(2.0) + sqrt(3.0)),
+                       -3. / 11 + 6 * sqrt(3.0) / 11};
         return c[type] / scale;
 }
 
 static double calculate_lattice_constant(int type,
                                          double interatomic_distance) {
         assert(type >= 1 && type <= 8);
-        double c[9] = {0, 2 / sqrt(2), 2 / sqrt(2), 2. / sqrt(3), 2 / sqrt(2),
-                       1, 4 / sqrt(3), 4 / sqrt(3), sqrt(3)};
+        double c[9] = {0, 2 / sqrt(2.0), 2 / sqrt(2.0), 2. / sqrt(3.0), 2 / sqrt(2.0),
+                       1, 4 / sqrt(3.0), 4 / sqrt(3.0), sqrt(3.0)};
         return c[type] * interatomic_distance;
 }
 
diff --git a/src/PTM/ptm_quat.cpp b/src/PTM/ptm_quat.cpp
index c62ec0b9ed..0141768389 100644
--- a/src/PTM/ptm_quat.cpp
+++ b/src/PTM/ptm_quat.cpp
@@ -21,12 +21,12 @@ namespace ptm {
 
 const double generator_cubic[24][4] = {
         {          1,          0,          0,          0 },
-        {  sqrt(2)/2,  sqrt(2)/2,          0,          0 },
-        {  sqrt(2)/2,          0,  sqrt(2)/2,          0 },
-        {  sqrt(2)/2,          0,          0,  sqrt(2)/2 },
-        {  sqrt(2)/2,          0,          0, -sqrt(2)/2 },
-        {  sqrt(2)/2,          0, -sqrt(2)/2,          0 },
-        {  sqrt(2)/2, -sqrt(2)/2,         -0,         -0 },
+        {  sqrt(2.0)/2,  sqrt(2.0)/2,          0,          0 },
+        {  sqrt(2.0)/2,          0,  sqrt(2.0)/2,          0 },
+        {  sqrt(2.0)/2,          0,          0,  sqrt(2.0)/2 },
+        {  sqrt(2.0)/2,          0,          0, -sqrt(2.0)/2 },
+        {  sqrt(2.0)/2,          0, -sqrt(2.0)/2,          0 },
+        {  sqrt(2.0)/2, -sqrt(2.0)/2,         -0,         -0 },
         {        0.5,        0.5,        0.5,        0.5 },
         {        0.5,        0.5,        0.5,       -0.5 },
         {        0.5,        0.5,       -0.5,        0.5 },
@@ -36,13 +36,13 @@ const double generator_cubic[24][4] = {
         {        0.5,       -0.5,       -0.5,        0.5 },
         {        0.5,       -0.5,       -0.5,       -0.5 },
         {          0,          1,          0,          0 },
-        {          0,  sqrt(2)/2,  sqrt(2)/2,          0 },
-        {          0,  sqrt(2)/2,          0,  sqrt(2)/2 },
-        {          0,  sqrt(2)/2,          0, -sqrt(2)/2 },
-        {          0,  sqrt(2)/2, -sqrt(2)/2,          0 },
+        {          0,  sqrt(2.0)/2,  sqrt(2.0)/2,          0 },
+        {          0,  sqrt(2.0)/2,          0,  sqrt(2.0)/2 },
+        {          0,  sqrt(2.0)/2,          0, -sqrt(2.0)/2 },
+        {          0,  sqrt(2.0)/2, -sqrt(2.0)/2,          0 },
         {          0,          0,          1,          0 },
-        {          0,          0,  sqrt(2)/2,  sqrt(2)/2 },
-        {          0,          0,  sqrt(2)/2, -sqrt(2)/2 },
+        {          0,          0,  sqrt(2.0)/2,  sqrt(2.0)/2 },
+        {          0,          0,  sqrt(2.0)/2, -sqrt(2.0)/2 },
         {          0,          0,          0,          1 },
 };
 
@@ -63,96 +63,96 @@ const double generator_diamond_cubic[12][4] = {
 
 const double generator_hcp[6][4] = {
         {          1,          0,          0,          0 },
-        {        0.5,          0,          0,  sqrt(3)/2 },
-        {        0.5,          0,          0, -sqrt(3)/2 },
-        {          0,  sqrt(3)/2,        0.5,          0 },
-        {          0,  sqrt(3)/2,       -0.5,          0 },
+        {        0.5,          0,          0,  sqrt(3.0)/2 },
+        {        0.5,          0,          0, -sqrt(3.0)/2 },
+        {          0,  sqrt(3.0)/2,        0.5,          0 },
+        {          0,  sqrt(3.0)/2,       -0.5,          0 },
         {          0,          0,          1,          0 },
 };
 
 
 const double generator_hcp_conventional[12][4] = {
         {          1,          0,          0,          0 },
-        {  sqrt(3)/2,          0,          0,        0.5 },
-        {  sqrt(3)/2,          0,          0,       -0.5 },
-        {        0.5,          0,          0,  sqrt(3)/2 },
-        {        0.5,          0,          0, -sqrt(3)/2 },
+        {  sqrt(3.0)/2,          0,          0,        0.5 },
+        {  sqrt(3.0)/2,          0,          0,       -0.5 },
+        {        0.5,          0,          0,  sqrt(3.0)/2 },
+        {        0.5,          0,          0, -sqrt(3.0)/2 },
         {          0,          1,          0,          0 },
-        {          0,  sqrt(3)/2,        0.5,          0 },
-        {          0,  sqrt(3)/2,       -0.5,          0 },
-        {          0,        0.5,  sqrt(3)/2,          0 },
-        {          0,        0.5, -sqrt(3)/2,          0 },
+        {          0,  sqrt(3.0)/2,        0.5,          0 },
+        {          0,  sqrt(3.0)/2,       -0.5,          0 },
+        {          0,        0.5,  sqrt(3.0)/2,          0 },
+        {          0,        0.5, -sqrt(3.0)/2,          0 },
         {          0,          0,          1,          0 },
         {          0,          0,          0,          1 },
 };
 
 const double generator_diamond_hexagonal[3][4] = {
         {          1,          0,          0,          0 },
-        {        0.5,          0,          0,  sqrt(3)/2 },
-        {        0.5,          0,          0, -sqrt(3)/2 },
+        {        0.5,          0,          0,  sqrt(3.0)/2 },
+        {        0.5,          0,          0, -sqrt(3.0)/2 },
 };
 
 const double generator_icosahedral[60][4] = {
         {                        1,                        0,                        0,                        0 },
-        {            (1+sqrt(5))/4,                      0.5,   sqrt(25-10*sqrt(5))/10,   sqrt(50-10*sqrt(5))/20 },
-        {            (1+sqrt(5))/4,                      0.5,  -sqrt(25-10*sqrt(5))/10,  -sqrt(50-10*sqrt(5))/20 },
-        {            (1+sqrt(5))/4,            1/(1+sqrt(5)),   sqrt(10*sqrt(5)+50)/20,  -sqrt(50-10*sqrt(5))/20 },
-        {            (1+sqrt(5))/4,            1/(1+sqrt(5)),  -sqrt(10*sqrt(5)+50)/20,   sqrt(50-10*sqrt(5))/20 },
-        {            (1+sqrt(5))/4,                        0,   sqrt(50-10*sqrt(5))/10,   sqrt(50-10*sqrt(5))/20 },
-        {            (1+sqrt(5))/4,                        0,                        0,     sqrt(5./8-sqrt(5)/8) },
-        {            (1+sqrt(5))/4,                        0,                        0,    -sqrt(5./8-sqrt(5)/8) },
-        {            (1+sqrt(5))/4,                        0,  -sqrt(50-10*sqrt(5))/10,  -sqrt(50-10*sqrt(5))/20 },
-        {            (1+sqrt(5))/4,           -1/(1+sqrt(5)),   sqrt(10*sqrt(5)+50)/20,  -sqrt(50-10*sqrt(5))/20 },
-        {            (1+sqrt(5))/4,           -1/(1+sqrt(5)),  -sqrt(10*sqrt(5)+50)/20,   sqrt(50-10*sqrt(5))/20 },
-        {            (1+sqrt(5))/4,                     -0.5,   sqrt(25-10*sqrt(5))/10,   sqrt(50-10*sqrt(5))/20 },
-        {            (1+sqrt(5))/4,                     -0.5,  -sqrt(25-10*sqrt(5))/10,  -sqrt(50-10*sqrt(5))/20 },
-        {                      0.5,            (1+sqrt(5))/4,   sqrt(50-10*sqrt(5))/20,  -sqrt(25-10*sqrt(5))/10 },
-        {                      0.5,            (1+sqrt(5))/4,  -sqrt(50-10*sqrt(5))/20,   sqrt(25-10*sqrt(5))/10 },
-        {                      0.5,                      0.5,   sqrt((5+2*sqrt(5))/20),   sqrt(25-10*sqrt(5))/10 },
-        {                      0.5,                      0.5,   sqrt(25-10*sqrt(5))/10,  -sqrt((5+2*sqrt(5))/20) },
-        {                      0.5,                      0.5,  -sqrt(25-10*sqrt(5))/10,   sqrt((5+2*sqrt(5))/20) },
-        {                      0.5,                      0.5,  -sqrt((5+2*sqrt(5))/20),  -sqrt(25-10*sqrt(5))/10 },
-        {                      0.5,            1/(1+sqrt(5)),   sqrt(10*sqrt(5)+50)/20,   sqrt((5+2*sqrt(5))/20) },
-        {                      0.5,            1/(1+sqrt(5)),  -sqrt(10*sqrt(5)+50)/20,  -sqrt((5+2*sqrt(5))/20) },
-        {                      0.5,                        0,     sqrt((5+sqrt(5))/10),  -sqrt(25-10*sqrt(5))/10 },
-        {                      0.5,                        0,   sqrt(50-10*sqrt(5))/10,  -sqrt((5+2*sqrt(5))/20) },
-        {                      0.5,                        0,  -sqrt(50-10*sqrt(5))/10,   sqrt((5+2*sqrt(5))/20) },
-        {                      0.5,                        0,    -sqrt((5+sqrt(5))/10),   sqrt(25-10*sqrt(5))/10 },
-        {                      0.5,           -1/(1+sqrt(5)),   sqrt(10*sqrt(5)+50)/20,   sqrt((5+2*sqrt(5))/20) },
-        {                      0.5,           -1/(1+sqrt(5)),  -sqrt(10*sqrt(5)+50)/20,  -sqrt((5+2*sqrt(5))/20) },
-        {                      0.5,                     -0.5,   sqrt((5+2*sqrt(5))/20),   sqrt(25-10*sqrt(5))/10 },
-        {                      0.5,                     -0.5,   sqrt(25-10*sqrt(5))/10,  -sqrt((5+2*sqrt(5))/20) },
-        {                      0.5,                     -0.5,  -sqrt(25-10*sqrt(5))/10,   sqrt((5+2*sqrt(5))/20) },
-        {                      0.5,                     -0.5,  -sqrt((5+2*sqrt(5))/20),  -sqrt(25-10*sqrt(5))/10 },
-        {                      0.5,           -(1+sqrt(5))/4,   sqrt(50-10*sqrt(5))/20,  -sqrt(25-10*sqrt(5))/10 },
-        {                      0.5,           -(1+sqrt(5))/4,  -sqrt(50-10*sqrt(5))/20,   sqrt(25-10*sqrt(5))/10 },
-        {            1/(1+sqrt(5)),            (1+sqrt(5))/4,   sqrt(50-10*sqrt(5))/20,   sqrt(10*sqrt(5)+50)/20 },
-        {            1/(1+sqrt(5)),            (1+sqrt(5))/4,  -sqrt(50-10*sqrt(5))/20,  -sqrt(10*sqrt(5)+50)/20 },
-        {            1/(1+sqrt(5)),                      0.5,   sqrt((5+2*sqrt(5))/20),  -sqrt(10*sqrt(5)+50)/20 },
-        {            1/(1+sqrt(5)),                      0.5,  -sqrt((5+2*sqrt(5))/20),   sqrt(10*sqrt(5)+50)/20 },
-        {            1/(1+sqrt(5)),                        0,     sqrt((5+sqrt(5))/10),   sqrt(10*sqrt(5)+50)/20 },
-        {            1/(1+sqrt(5)),                        0,                        0,  sqrt(1-1/(2*sqrt(5)+6)) },
-        {            1/(1+sqrt(5)),                        0,                        0, -sqrt(1-1/(2*sqrt(5)+6)) },
-        {            1/(1+sqrt(5)),                        0,    -sqrt((5+sqrt(5))/10),  -sqrt(10*sqrt(5)+50)/20 },
-        {            1/(1+sqrt(5)),                     -0.5,   sqrt((5+2*sqrt(5))/20),  -sqrt(10*sqrt(5)+50)/20 },
-        {            1/(1+sqrt(5)),                     -0.5,  -sqrt((5+2*sqrt(5))/20),   sqrt(10*sqrt(5)+50)/20 },
-        {            1/(1+sqrt(5)),           -(1+sqrt(5))/4,   sqrt(50-10*sqrt(5))/20,   sqrt(10*sqrt(5)+50)/20 },
-        {            1/(1+sqrt(5)),           -(1+sqrt(5))/4,  -sqrt(50-10*sqrt(5))/20,  -sqrt(10*sqrt(5)+50)/20 },
+        {            (1+sqrt(5.0))/4,                      0.5,   sqrt(25-10*sqrt(5.0))/10,   sqrt(50-10*sqrt(5.0))/20 },
+        {            (1+sqrt(5.0))/4,                      0.5,  -sqrt(25-10*sqrt(5.0))/10,  -sqrt(50-10*sqrt(5.0))/20 },
+        {            (1+sqrt(5.0))/4,            1/(1+sqrt(5.0)),   sqrt(10*sqrt(5.0)+50)/20,  -sqrt(50-10*sqrt(5.0))/20 },
+        {            (1+sqrt(5.0))/4,            1/(1+sqrt(5.0)),  -sqrt(10*sqrt(5.0)+50)/20,   sqrt(50-10*sqrt(5.0))/20 },
+        {            (1+sqrt(5.0))/4,                        0,   sqrt(50-10*sqrt(5.0))/10,   sqrt(50-10*sqrt(5.0))/20 },
+        {            (1+sqrt(5.0))/4,                        0,                        0,     sqrt(5./8-sqrt(5.0)/8) },
+        {            (1+sqrt(5.0))/4,                        0,                        0,    -sqrt(5./8-sqrt(5.0)/8) },
+        {            (1+sqrt(5.0))/4,                        0,  -sqrt(50-10*sqrt(5.0))/10,  -sqrt(50-10*sqrt(5.0))/20 },
+        {            (1+sqrt(5.0))/4,           -1/(1+sqrt(5.0)),   sqrt(10*sqrt(5.0)+50)/20,  -sqrt(50-10*sqrt(5.0))/20 },
+        {            (1+sqrt(5.0))/4,           -1/(1+sqrt(5.0)),  -sqrt(10*sqrt(5.0)+50)/20,   sqrt(50-10*sqrt(5.0))/20 },
+        {            (1+sqrt(5.0))/4,                     -0.5,   sqrt(25-10*sqrt(5.0))/10,   sqrt(50-10*sqrt(5.0))/20 },
+        {            (1+sqrt(5.0))/4,                     -0.5,  -sqrt(25-10*sqrt(5.0))/10,  -sqrt(50-10*sqrt(5.0))/20 },
+        {                      0.5,            (1+sqrt(5.0))/4,   sqrt(50-10*sqrt(5.0))/20,  -sqrt(25-10*sqrt(5.0))/10 },
+        {                      0.5,            (1+sqrt(5.0))/4,  -sqrt(50-10*sqrt(5.0))/20,   sqrt(25-10*sqrt(5.0))/10 },
+        {                      0.5,                      0.5,   sqrt((5+2*sqrt(5.0))/20),   sqrt(25-10*sqrt(5.0))/10 },
+        {                      0.5,                      0.5,   sqrt(25-10*sqrt(5.0))/10,  -sqrt((5+2*sqrt(5.0))/20) },
+        {                      0.5,                      0.5,  -sqrt(25-10*sqrt(5.0))/10,   sqrt((5+2*sqrt(5.0))/20) },
+        {                      0.5,                      0.5,  -sqrt((5+2*sqrt(5.0))/20),  -sqrt(25-10*sqrt(5.0))/10 },
+        {                      0.5,            1/(1+sqrt(5.0)),   sqrt(10*sqrt(5.0)+50)/20,   sqrt((5+2*sqrt(5.0))/20) },
+        {                      0.5,            1/(1+sqrt(5.0)),  -sqrt(10*sqrt(5.0)+50)/20,  -sqrt((5+2*sqrt(5.0))/20) },
+        {                      0.5,                        0,     sqrt((5+sqrt(5.0))/10),  -sqrt(25-10*sqrt(5.0))/10 },
+        {                      0.5,                        0,   sqrt(50-10*sqrt(5.0))/10,  -sqrt((5+2*sqrt(5.0))/20) },
+        {                      0.5,                        0,  -sqrt(50-10*sqrt(5.0))/10,   sqrt((5+2*sqrt(5.0))/20) },
+        {                      0.5,                        0,    -sqrt((5+sqrt(5.0))/10),   sqrt(25-10*sqrt(5.0))/10 },
+        {                      0.5,           -1/(1+sqrt(5.0)),   sqrt(10*sqrt(5.0)+50)/20,   sqrt((5+2*sqrt(5.0))/20) },
+        {                      0.5,           -1/(1+sqrt(5.0)),  -sqrt(10*sqrt(5.0)+50)/20,  -sqrt((5+2*sqrt(5.0))/20) },
+        {                      0.5,                     -0.5,   sqrt((5+2*sqrt(5.0))/20),   sqrt(25-10*sqrt(5.0))/10 },
+        {                      0.5,                     -0.5,   sqrt(25-10*sqrt(5.0))/10,  -sqrt((5+2*sqrt(5.0))/20) },
+        {                      0.5,                     -0.5,  -sqrt(25-10*sqrt(5.0))/10,   sqrt((5+2*sqrt(5.0))/20) },
+        {                      0.5,                     -0.5,  -sqrt((5+2*sqrt(5.0))/20),  -sqrt(25-10*sqrt(5.0))/10 },
+        {                      0.5,           -(1+sqrt(5.0))/4,   sqrt(50-10*sqrt(5.0))/20,  -sqrt(25-10*sqrt(5.0))/10 },
+        {                      0.5,           -(1+sqrt(5.0))/4,  -sqrt(50-10*sqrt(5.0))/20,   sqrt(25-10*sqrt(5.0))/10 },
+        {            1/(1+sqrt(5.0)),            (1+sqrt(5.0))/4,   sqrt(50-10*sqrt(5.0))/20,   sqrt(10*sqrt(5.0)+50)/20 },
+        {            1/(1+sqrt(5.0)),            (1+sqrt(5.0))/4,  -sqrt(50-10*sqrt(5.0))/20,  -sqrt(10*sqrt(5.0)+50)/20 },
+        {            1/(1+sqrt(5.0)),                      0.5,   sqrt((5+2*sqrt(5.0))/20),  -sqrt(10*sqrt(5.0)+50)/20 },
+        {            1/(1+sqrt(5.0)),                      0.5,  -sqrt((5+2*sqrt(5.0))/20),   sqrt(10*sqrt(5.0)+50)/20 },
+        {            1/(1+sqrt(5.0)),                        0,     sqrt((5+sqrt(5.0))/10),   sqrt(10*sqrt(5.0)+50)/20 },
+        {            1/(1+sqrt(5.0)),                        0,                        0,  sqrt(1-1/(2*sqrt(5.0)+6)) },
+        {            1/(1+sqrt(5.0)),                        0,                        0, -sqrt(1-1/(2*sqrt(5.0)+6)) },
+        {            1/(1+sqrt(5.0)),                        0,    -sqrt((5+sqrt(5.0))/10),  -sqrt(10*sqrt(5.0)+50)/20 },
+        {            1/(1+sqrt(5.0)),                     -0.5,   sqrt((5+2*sqrt(5.0))/20),  -sqrt(10*sqrt(5.0)+50)/20 },
+        {            1/(1+sqrt(5.0)),                     -0.5,  -sqrt((5+2*sqrt(5.0))/20),   sqrt(10*sqrt(5.0)+50)/20 },
+        {            1/(1+sqrt(5.0)),           -(1+sqrt(5.0))/4,   sqrt(50-10*sqrt(5.0))/20,   sqrt(10*sqrt(5.0)+50)/20 },
+        {            1/(1+sqrt(5.0)),           -(1+sqrt(5.0))/4,  -sqrt(50-10*sqrt(5.0))/20,  -sqrt(10*sqrt(5.0)+50)/20 },
         {                        0,                        1,                        0,                        0 },
-        {                        0,            (1+sqrt(5))/4,     sqrt(5./8-sqrt(5)/8),                        0 },
-        {                        0,            (1+sqrt(5))/4,   sqrt(50-10*sqrt(5))/20,  -sqrt(50-10*sqrt(5))/10 },
-        {                        0,            (1+sqrt(5))/4,  -sqrt(50-10*sqrt(5))/20,   sqrt(50-10*sqrt(5))/10 },
-        {                        0,            (1+sqrt(5))/4,    -sqrt(5./8-sqrt(5)/8),                        0 },
-        {                        0,                      0.5,   sqrt((5+2*sqrt(5))/20),   sqrt(50-10*sqrt(5))/10 },
-        {                        0,                      0.5,   sqrt(25-10*sqrt(5))/10,     sqrt((5+sqrt(5))/10) },
-        {                        0,                      0.5,  -sqrt(25-10*sqrt(5))/10,    -sqrt((5+sqrt(5))/10) },
-        {                        0,                      0.5,  -sqrt((5+2*sqrt(5))/20),  -sqrt(50-10*sqrt(5))/10 },
-        {                        0,            1/(1+sqrt(5)),  sqrt(1-1/(2*sqrt(5)+6)),                        0 },
-        {                        0,            1/(1+sqrt(5)),   sqrt(10*sqrt(5)+50)/20,    -sqrt((5+sqrt(5))/10) },
-        {                        0,            1/(1+sqrt(5)),  -sqrt(10*sqrt(5)+50)/20,     sqrt((5+sqrt(5))/10) },
-        {                        0,            1/(1+sqrt(5)), -sqrt(1-1/(2*sqrt(5)+6)),                        0 },
-        {                        0,                        0,     sqrt((5+sqrt(5))/10),  -sqrt(50-10*sqrt(5))/10 },
-        {                        0,                        0,   sqrt(50-10*sqrt(5))/10,     sqrt((5+sqrt(5))/10) },
+        {                        0,            (1+sqrt(5.0))/4,     sqrt(5./8-sqrt(5.0)/8),                        0 },
+        {                        0,            (1+sqrt(5.0))/4,   sqrt(50-10*sqrt(5.0))/20,  -sqrt(50-10*sqrt(5.0))/10 },
+        {                        0,            (1+sqrt(5.0))/4,  -sqrt(50-10*sqrt(5.0))/20,   sqrt(50-10*sqrt(5.0))/10 },
+        {                        0,            (1+sqrt(5.0))/4,    -sqrt(5./8-sqrt(5.0)/8),                        0 },
+        {                        0,                      0.5,   sqrt((5+2*sqrt(5.0))/20),   sqrt(50-10*sqrt(5.0))/10 },
+        {                        0,                      0.5,   sqrt(25-10*sqrt(5.0))/10,     sqrt((5+sqrt(5.0))/10) },
+        {                        0,                      0.5,  -sqrt(25-10*sqrt(5.0))/10,    -sqrt((5+sqrt(5.0))/10) },
+        {                        0,                      0.5,  -sqrt((5+2*sqrt(5.0))/20),  -sqrt(50-10*sqrt(5.0))/10 },
+        {                        0,            1/(1+sqrt(5.0)),  sqrt(1-1/(2*sqrt(5.0)+6)),                        0 },
+        {                        0,            1/(1+sqrt(5.0)),   sqrt(10*sqrt(5.0)+50)/20,    -sqrt((5+sqrt(5.0))/10) },
+        {                        0,            1/(1+sqrt(5.0)),  -sqrt(10*sqrt(5.0)+50)/20,     sqrt((5+sqrt(5.0))/10) },
+        {                        0,            1/(1+sqrt(5.0)), -sqrt(1-1/(2*sqrt(5.0)+6)),                        0 },
+        {                        0,                        0,     sqrt((5+sqrt(5.0))/10),  -sqrt(50-10*sqrt(5.0))/10 },
+        {                        0,                        0,   sqrt(50-10*sqrt(5.0))/10,     sqrt((5+sqrt(5.0))/10) },
 };
 
 
diff --git a/src/PTM/ptm_voronoi_config.h b/src/PTM/ptm_voronoi_config.h
index 44a0d89d14..a57697c4f0 100644
--- a/src/PTM/ptm_voronoi_config.h
+++ b/src/PTM/ptm_voronoi_config.h
@@ -119,30 +119,30 @@ const int pre_container_chunk_size = 1024;
 
 /** If a point is within this distance of a cutting plane, then the code
  * assumes that point exactly lies on the plane. */
-const double tolerance = 1e-11;
+constexpr double tolerance = 1e-11;
 
 /** If a point is within this distance of a cutting plane, then the code stores
  * whether this point is inside, outside, or exactly on the cutting plane in
  * the marginal cases buffer, to prevent the test giving a different result on
  * a subsequent evaluation due to floating point rounding errors. */
-const double tolerance2 = 2e-11;
+constexpr double tolerance2 = 2e-11;
 
 /** The square of the tolerance, used when deciding whether some squared
  * quantities are large enough to be used. */
-const double tolerance_sq = tolerance * tolerance;
+constexpr double tolerance_sq = tolerance * tolerance;
 
 /** A large number that is used in the computation. */
-const double large_number = 1e30;
+constexpr double large_number = 1e30;
 
 /** A radius to use as a placeholder when no other information is available. */
-const double default_radius = 0.5;
+constexpr double default_radius = 0.5;
 
 /** The maximum number of shells of periodic images to test over. */
 const int max_unit_voro_shells = 10;
 
 /** A guess for the optimal number of particles per block, used to set up the
  * container grid. */
-const double optimal_particles = 5.6;
+constexpr double optimal_particles = 5.6;
 
 /** If this is set to 1, then the code reports any instances of particles being
  * put outside of the container geometry. */
diff --git a/src/REACTION/superpose3d.h b/src/REACTION/superpose3d.h
index d3836691d1..a33beb2940 100644
--- a/src/REACTION/superpose3d.h
+++ b/src/REACTION/superpose3d.h
@@ -202,10 +202,10 @@ Scalar Superpose3D<Scalar, ConstArrayOfCoords, ConstArray>::Superpose(
   // Scalar P[4][4];
   // ...because most matrix solvers expect arrays in pointer-to-pointer format.
   // (a different format).  Below I create a fixed size matrix P in this format.
-  Scalar _P[4 * 4];              // Contiguous 1D array for storing contents of the 2D P array
+  Scalar _PF[4 * 4];             // Contiguous 1D array for storing contents of the 2D P array
   Scalar *P[4];                  // This version of P has has ** (pointer-to-pointer) format.
   for (int i = 0; i < 4; i++)    // We must make sure that
-    P[i] = &(_P[4 * i]);         // P[i] points to the appropriate location in memory
+    P[i] = &(_PF[4 * i]);        // P[i] points to the appropriate location in memory
 
   // Now fill the P array
   for (int i = 0; i < 3; i++)
diff --git a/src/REPLICA/fix_pimd.cpp b/src/REPLICA/fix_pimd.cpp
index 32c468765e..43c7b2cae6 100644
--- a/src/REPLICA/fix_pimd.cpp
+++ b/src/REPLICA/fix_pimd.cpp
@@ -212,7 +212,7 @@ void FixPIMD::init()
   double beta = 1.0 / (Boltzmann * nhc_temp);
   double _fbond = 1.0 * np / (beta * beta * hbar * hbar);
 
-  omega_np = sqrt(np) / (hbar * beta) * sqrt(force->mvv2e);
+  omega_np = sqrt((double)np) / (hbar * beta) * sqrt(force->mvv2e);
   fbond = -_fbond * force->mvv2e;
 
   if (universe->me == 0)
diff --git a/src/RIGID/fix_shake.cpp b/src/RIGID/fix_shake.cpp
index caa5aafab1..39dc8cafcf 100644
--- a/src/RIGID/fix_shake.cpp
+++ b/src/RIGID/fix_shake.cpp
@@ -41,8 +41,8 @@ using namespace MathConst;
 
 #define RVOUS 1   // 0 for irregular, 1 for all2all
 
-#define BIG 1.0e20
-#define MASSDELTA 0.1
+static constexpr double BIG = 1.0e20;
+static constexpr double MASSDELTA = 0.1;
 
 /* ---------------------------------------------------------------------- */
 
@@ -2556,7 +2556,7 @@ void FixShake::stats()
   // print stats only for non-zero counts
 
   if (me == 0) {
-    const int width = log10((MAX(MAX(1,nb),na)))+2;
+    const int width = log10((double)(MAX(MAX(1,nb),na)))+2;
     auto mesg = fmt::format("SHAKE stats (type/ave/delta/count) on step {}\n", update->ntimestep);
     for (i = 1; i < nb; i++) {
       const auto bcnt = b_count_all[i];
diff --git a/src/compute_orientorder_atom.cpp b/src/compute_orientorder_atom.cpp
index e224c0d509..7b2f100c06 100644
--- a/src/compute_orientorder_atom.cpp
+++ b/src/compute_orientorder_atom.cpp
@@ -156,8 +156,8 @@ ComputeOrientOrderAtom::ComputeOrientOrderAtom(LAMMPS *lmp, int narg, char **arg
   memory->create(qnormfac2, nqlist, "orientorder/atom:qnormfac2");
   for (int il = 0; il < nqlist; il++) {
     int l = qlist[il];
-    qnormfac[il] = sqrt(MY_4PI / (2 * l + 1));
-    qnormfac2[il] = sqrt(2 * l + 1);
+    qnormfac[il] = sqrt(MY_4PI / (2.0 * l + 1.0));
+    qnormfac2[il] = sqrt(2.0 * l + 1.0);
   }
 }
 
diff --git a/unittest/formats/test_molecule_file.cpp b/unittest/formats/test_molecule_file.cpp
index 17bd30a349..2623d6dedb 100644
--- a/unittest/formats/test_molecule_file.cpp
+++ b/unittest/formats/test_molecule_file.cpp
@@ -279,7 +279,7 @@ TEST_F(MoleculeFileTest, bonds)
     EXPECT_DOUBLE_EQ(mol->com[0], 1.0);
     EXPECT_DOUBLE_EQ(mol->com[1], 0.5);
     EXPECT_DOUBLE_EQ(mol->com[2], 0.5);
-    EXPECT_DOUBLE_EQ(mol->maxextent, sqrt(2));
+    EXPECT_DOUBLE_EQ(mol->maxextent, sqrt(2.0));
     EXPECT_EQ(mol->comatom, 1);
     END_HIDE_OUTPUT();
 }

From 62f6f91146f757cfdd5e0018ba6a79ea08423b34 Mon Sep 17 00:00:00 2001
From: Shern Tee <uqstee4@uq.edu.au>
Date: Tue, 17 Jan 2023 11:04:34 +1000
Subject: [PATCH 282/488] minor typo and rewording

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

diff --git a/doc/src/thermo_style.rst b/doc/src/thermo_style.rst
index a5a8935dc4..24bc839566 100644
--- a/doc/src/thermo_style.rst
+++ b/doc/src/thermo_style.rst
@@ -314,10 +314,10 @@ explanation of why this sign choice makes sense.
 
 The *econserve* keyword is the sum of the potential and kinetic energy
 of the system as well as the energy that has been transferred by
-thermostatting or barostatting to their coupling reservoirs.  I.e. it
-is *pe* + *ke* + *econserve*\ .  Ideally, for a simulation in the NVE,
+thermostatting or barostatting to their coupling reservoirs -- that is,
+*econserve* = *pe* + *ke* + *ecouple*\ .  Ideally, for a simulation in the NVT,
 NPH, or NPT ensembles, the *econserve* quantity should remain constant
-over time.
+over time even though *etotal* changes.
 
 The *fmax* and *fnorm* keywords are useful for monitoring the progress
 of an :doc:`energy minimization <minimize>`.  The *fmax* keyword

From 015fa4cb0a62e0dc107778c65672f77d2755f522 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 15 Jan 2023 10:57:00 -0500
Subject: [PATCH 283/488] update embedded docs

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

diff --git a/src/platform.h b/src/platform.h
index 82835fb4dc..9c497d1a5a 100644
--- a/src/platform.h
+++ b/src/platform.h
@@ -28,9 +28,9 @@ namespace platform {
   /*! Return the consumed CPU time for the current process in seconds
    *
    * This is a wrapper around the POSIX function getrusage() and its Windows equivalent.
-   * It is to be used in a similar fashion than MPI_Wtime(). Its resolution may
-   * be rather low so it can only be trusted when observing processes consuming at
-   * seconds or more of CPU time.
+   * It is to be used in a similar fashion than MPI_Wtime().  Its resolution may be rather
+   * low so it can only be trusted when observing processes consuming CPU time of at least
+   * a few seconds.
    *
    *  \return used CPU time in seconds */
 
@@ -38,8 +38,8 @@ namespace platform {
 
   /*! Return the wall clock state for the current process in seconds
    *
-   * This this clock is counting continuous time is initialized during
-   * Load of the executable/library. Its absolute value must be considered
+   * This this clock is counting continuous time and is initialized during
+   * load of the executable/library.  Its absolute value must be considered
    * arbitrary and thus elapsed wall times are measured in taking differences.
    * It is therefore to be used in a similar fashion as MPI_Wtime() but
    * has a different offset, usually leading to better resolution.

From db61bf609b7c0cb8874ecc4764d11a6952942cba Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 25 Jan 2023 21:48:29 -0500
Subject: [PATCH 284/488] plug memory leaks in couple examples

---
 examples/COUPLE/plugin/simple.c   | 1 +
 examples/COUPLE/simple/simple.c   | 1 +
 examples/COUPLE/simple/simple.cpp | 1 +
 3 files changed, 3 insertions(+)

diff --git a/examples/COUPLE/plugin/simple.c b/examples/COUPLE/plugin/simple.c
index 535086f7ad..9151f92848 100644
--- a/examples/COUPLE/plugin/simple.c
+++ b/examples/COUPLE/plugin/simple.c
@@ -148,6 +148,7 @@ int main(int narg, char **arg)
 
     double *fx = (double *) plugin->extract_variable(lmp,"fx",(char *)"all");
     printf("Force on 1 atom via extract_variable: %g\n",fx[0]);
+    plugin->free(fx);
   }
 
   /* use commands_string() and commands_list() to invoke more commands */
diff --git a/examples/COUPLE/simple/simple.c b/examples/COUPLE/simple/simple.c
index 603ff270b7..096460a3ae 100644
--- a/examples/COUPLE/simple/simple.c
+++ b/examples/COUPLE/simple/simple.c
@@ -121,6 +121,7 @@ int main(int narg, char **arg)
 
     double *fx = (double *) lammps_extract_variable(lmp,"fx","all");
     printf("Force on 1 atom via extract_variable: %g\n",fx[0]);
+    lammps_free(fx);
   }
 
   /* use commands_string() and commands_list() to invoke more commands */
diff --git a/examples/COUPLE/simple/simple.cpp b/examples/COUPLE/simple/simple.cpp
index c05266975e..f17a9d17da 100644
--- a/examples/COUPLE/simple/simple.cpp
+++ b/examples/COUPLE/simple/simple.cpp
@@ -131,6 +131,7 @@ int main(int narg, char **arg)
     double *fx = (double *) 
       lammps_extract_variable(lmp,(char *) "fx",(char *) "all");
     printf("Force on 1 atom via extract_variable: %g\n",fx[0]);
+    lammps_free(fx);
   }
 
   // use commands_string() and commands_list() to invoke more commands

From 27441cf2eaeb355559de6b5bee7fd068258535d3 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 25 Jan 2023 22:24:22 -0500
Subject: [PATCH 285/488] update developer contact info in a few more files

---
 examples/COUPLE/fortran/libfwrapper.c                         | 4 ++--
 examples/COUPLE/fortran2/LAMMPS-wrapper.cpp                   | 2 +-
 examples/COUPLE/fortran2/LAMMPS-wrapper.h                     | 4 ++--
 examples/COUPLE/fortran_dftb/LAMMPS-wrapper.cpp               | 2 +-
 examples/COUPLE/fortran_dftb/LAMMPS-wrapper.h                 | 4 ++--
 examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.cpp              | 2 +-
 examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.h                | 4 ++--
 examples/COUPLE/multiple/multiple.cpp                         | 2 +-
 examples/COUPLE/plugin/liblammpsplugin.c                      | 2 +-
 examples/COUPLE/plugin/liblammpsplugin.h                      | 2 +-
 examples/COUPLE/plugin/simple.c                               | 4 ++--
 examples/COUPLE/simple/simple.c                               | 4 ++--
 examples/COUPLE/simple/simple.cpp                             | 2 +-
 examples/COUPLE/simple/simple.f90                             | 4 ++--
 examples/COUPLE/simple/simple_f77.f90                         | 4 ++--
 .../cgdna/examples/oxDNA2/unique_bp/generate_unique.py        | 2 +-
 examples/PACKAGES/cgdna/util/generate.py                      | 2 +-
 examples/plugins/angle_zero2.cpp                              | 2 +-
 examples/plugins/angle_zero2.h                                | 2 +-
 examples/plugins/bond_zero2.cpp                               | 2 +-
 examples/plugins/bond_zero2.h                                 | 2 +-
 examples/plugins/dihedral_zero2.cpp                           | 2 +-
 examples/plugins/dihedral_zero2.h                             | 2 +-
 examples/plugins/fix_nve2.cpp                                 | 2 +-
 examples/plugins/fix_nve2.h                                   | 2 +-
 examples/plugins/improper_zero2.cpp                           | 2 +-
 examples/plugins/improper_zero2.h                             | 2 +-
 examples/plugins/pair_morse2.cpp                              | 2 +-
 examples/plugins/pair_morse2.h                                | 2 +-
 examples/plugins/pair_morse2_omp.cpp                          | 2 +-
 examples/plugins/pair_morse2_omp.h                            | 2 +-
 examples/plugins/pair_zero2.cpp                               | 2 +-
 examples/plugins/pair_zero2.h                                 | 2 +-
 python/examples/pizza/dump.py                                 | 2 +-
 python/examples/pizza/gl.py                                   | 2 +-
 python/examples/pizza/gnu.py                                  | 2 +-
 python/examples/pizza/pdbfile.py                              | 2 +-
 python/examples/pizza/vizinfo.py                              | 2 +-
 python/examples/pizza/vmd.py                                  | 2 +-
 tools/binary2txt.cpp                                          | 2 +-
 tools/eff/restart2data-pEFF.cpp                               | 2 +-
 tools/mesont/dump2vtk.cpp                                     | 2 +-
 tools/python/pizza/cfg.py                                     | 2 +-
 tools/python/pizza/dump.py                                    | 2 +-
 tools/python/pizza/gnu.py                                     | 2 +-
 tools/python/pizza/log.py                                     | 2 +-
 tools/python/pizza/pdbfile.py                                 | 2 +-
 tools/python/pizza/xyz.py                                     | 2 +-
 tools/stl_bin2txt.cpp                                         | 2 +-
 49 files changed, 57 insertions(+), 57 deletions(-)

diff --git a/examples/COUPLE/fortran/libfwrapper.c b/examples/COUPLE/fortran/libfwrapper.c
index e25cdc94c8..1a8e8adb59 100644
--- a/examples/COUPLE/fortran/libfwrapper.c
+++ b/examples/COUPLE/fortran/libfwrapper.c
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   www.cs.sandia.gov/~sjplimp/lammps.html
-   Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+   https://www.lammps.org
+   LAMMPS Development team: developers@lammps.org, Sandia National Laboratories
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/examples/COUPLE/fortran2/LAMMPS-wrapper.cpp b/examples/COUPLE/fortran2/LAMMPS-wrapper.cpp
index eb6f421606..2fa28ac134 100644
--- a/examples/COUPLE/fortran2/LAMMPS-wrapper.cpp
+++ b/examples/COUPLE/fortran2/LAMMPS-wrapper.cpp
@@ -1,7 +1,7 @@
 /* -----------------------------------------------------------------------
     LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
     https://www.lammps.org/
-    Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+    LAMMPS Development team: developers@lammps.org, Sandia National Laboratories
  
     Copyright (2003) Sandia Corporation.  Under the terms of Contract
     DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/examples/COUPLE/fortran2/LAMMPS-wrapper.h b/examples/COUPLE/fortran2/LAMMPS-wrapper.h
index 479af91738..a8b0224dad 100644
--- a/examples/COUPLE/fortran2/LAMMPS-wrapper.h
+++ b/examples/COUPLE/fortran2/LAMMPS-wrapper.h
@@ -1,7 +1,7 @@
 /* -----------------------------------------------------------------------
     LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-    www.cs.sandia.gov/~sjplimp/lammps.html
-    Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+    https://www.lammps.org
+    LAMMPS Development team: developers@lammps.org, Sandia National Laboratories
  
     Copyright (2003) Sandia Corporation.  Under the terms of Contract
     DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.cpp b/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.cpp
index eb6f421606..2fa28ac134 100644
--- a/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.cpp
+++ b/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.cpp
@@ -1,7 +1,7 @@
 /* -----------------------------------------------------------------------
     LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
     https://www.lammps.org/
-    Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+    LAMMPS Development team: developers@lammps.org, Sandia National Laboratories
  
     Copyright (2003) Sandia Corporation.  Under the terms of Contract
     DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.h b/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.h
index 553466d138..a42ead50b0 100644
--- a/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.h
+++ b/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.h
@@ -1,7 +1,7 @@
 /* -----------------------------------------------------------------------
     LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-    www.cs.sandia.gov/~sjplimp/lammps.html
-    Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+    https://www.lammps.org
+    LAMMPS Development team: developers@lammps.org, Sandia National Laboratories
  
     Copyright (2003) Sandia Corporation.  Under the terms of Contract
     DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.cpp b/examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.cpp
index 44d7b5bca4..40a0f9d154 100644
--- a/examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.cpp
+++ b/examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.cpp
@@ -1,7 +1,7 @@
 /* -----------------------------------------------------------------------
     LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
     https://www.lammps.org/
-    Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+    LAMMPS Development team: developers@lammps.org, Sandia National Laboratories
  
     Copyright (2003) Sandia Corporation.  Under the terms of Contract
     DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.h b/examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.h
index d3705179ed..fec0869e95 100644
--- a/examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.h
+++ b/examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.h
@@ -1,7 +1,7 @@
 /* -----------------------------------------------------------------------
     LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-    www.cs.sandia.gov/~sjplimp/lammps.html
-    Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+    https://www.lammps.org
+    LAMMPS Development team: developers@lammps.org, Sandia National Laboratories
  
     Copyright (2003) Sandia Corporation.  Under the terms of Contract
     DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/examples/COUPLE/multiple/multiple.cpp b/examples/COUPLE/multiple/multiple.cpp
index 1b6bb66485..aebf6cee63 100644
--- a/examples/COUPLE/multiple/multiple.cpp
+++ b/examples/COUPLE/multiple/multiple.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/
-   Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+   LAMMPS Development team: developers@lammps.org, Sandia National Laboratories
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/examples/COUPLE/plugin/liblammpsplugin.c b/examples/COUPLE/plugin/liblammpsplugin.c
index ea2e2ab536..73d0c7e761 100644
--- a/examples/COUPLE/plugin/liblammpsplugin.c
+++ b/examples/COUPLE/plugin/liblammpsplugin.c
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/examples/COUPLE/plugin/liblammpsplugin.h b/examples/COUPLE/plugin/liblammpsplugin.h
index 219ddb2574..4453e36542 100644
--- a/examples/COUPLE/plugin/liblammpsplugin.h
+++ b/examples/COUPLE/plugin/liblammpsplugin.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/examples/COUPLE/plugin/simple.c b/examples/COUPLE/plugin/simple.c
index dc3934b40c..652ee95489 100644
--- a/examples/COUPLE/plugin/simple.c
+++ b/examples/COUPLE/plugin/simple.c
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   www.cs.sandia.gov/~sjplimp/lammps.html
-   Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+   https://www.lammps.org
+   LAMMPS Development team: developers@lammps.org, Sandia National Laboratories
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/examples/COUPLE/simple/simple.c b/examples/COUPLE/simple/simple.c
index 603ff270b7..7eea91c4c4 100644
--- a/examples/COUPLE/simple/simple.c
+++ b/examples/COUPLE/simple/simple.c
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   www.cs.sandia.gov/~sjplimp/lammps.html
-   Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+   https://www.lammps.org
+   LAMMPS Development team: developers@lammps.org, Sandia National Laboratories
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/examples/COUPLE/simple/simple.cpp b/examples/COUPLE/simple/simple.cpp
index c05266975e..f121e75d52 100644
--- a/examples/COUPLE/simple/simple.cpp
+++ b/examples/COUPLE/simple/simple.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/
-   Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+   LAMMPS Development team: developers@lammps.org, Sandia National Laboratories
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/examples/COUPLE/simple/simple.f90 b/examples/COUPLE/simple/simple.f90
index 56b1534c40..d111d525d1 100644
--- a/examples/COUPLE/simple/simple.f90
+++ b/examples/COUPLE/simple/simple.f90
@@ -1,6 +1,6 @@
 !  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-!  www.cs.sandia.gov/~sjplimp/lammps.html
-!  Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+!  https://www.lammps.org
+!  LAMMPS Development team: developers@lammps.org, Sandia National Laboratories
 !
 !  Copyright (2003) Sandia Corporation.  Under the terms of Contract
 !  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/examples/COUPLE/simple/simple_f77.f90 b/examples/COUPLE/simple/simple_f77.f90
index 374a0748ee..416fa3fef9 100644
--- a/examples/COUPLE/simple/simple_f77.f90
+++ b/examples/COUPLE/simple/simple_f77.f90
@@ -1,6 +1,6 @@
 !  LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-!  www.cs.sandia.gov/~sjplimp/lammps.html
-!  Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+!  https://www.lammps.org
+!  LAMMPS Development team: developers@lammps.org, Sandia National Laboratories
 !
 !  Copyright (2003) Sandia Corporation.  Under the terms of Contract
 !  DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/generate_unique.py b/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/generate_unique.py
index 2cd6f46aec..330215bd80 100644
--- a/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/generate_unique.py
+++ b/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/generate_unique.py
@@ -3,7 +3,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/examples/PACKAGES/cgdna/util/generate.py b/examples/PACKAGES/cgdna/util/generate.py
index d2ba3ba980..cd7465acdb 100644
--- a/examples/PACKAGES/cgdna/util/generate.py
+++ b/examples/PACKAGES/cgdna/util/generate.py
@@ -3,7 +3,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/examples/plugins/angle_zero2.cpp b/examples/plugins/angle_zero2.cpp
index bc2f6869dc..ca6df8b1a9 100644
--- a/examples/plugins/angle_zero2.cpp
+++ b/examples/plugins/angle_zero2.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/examples/plugins/angle_zero2.h b/examples/plugins/angle_zero2.h
index e9a5df3ae4..a0651fccde 100644
--- a/examples/plugins/angle_zero2.h
+++ b/examples/plugins/angle_zero2.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/examples/plugins/bond_zero2.cpp b/examples/plugins/bond_zero2.cpp
index 768f176c63..1bf4ff6fb9 100644
--- a/examples/plugins/bond_zero2.cpp
+++ b/examples/plugins/bond_zero2.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/examples/plugins/bond_zero2.h b/examples/plugins/bond_zero2.h
index e01ec8c1fc..993355853e 100644
--- a/examples/plugins/bond_zero2.h
+++ b/examples/plugins/bond_zero2.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/examples/plugins/dihedral_zero2.cpp b/examples/plugins/dihedral_zero2.cpp
index a597d7a48e..a584e84686 100644
--- a/examples/plugins/dihedral_zero2.cpp
+++ b/examples/plugins/dihedral_zero2.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/examples/plugins/dihedral_zero2.h b/examples/plugins/dihedral_zero2.h
index ca0e49b21a..2f07ee25ea 100644
--- a/examples/plugins/dihedral_zero2.h
+++ b/examples/plugins/dihedral_zero2.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/examples/plugins/fix_nve2.cpp b/examples/plugins/fix_nve2.cpp
index 498cb40d21..d5f559eb39 100644
--- a/examples/plugins/fix_nve2.cpp
+++ b/examples/plugins/fix_nve2.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/examples/plugins/fix_nve2.h b/examples/plugins/fix_nve2.h
index 3be0131d28..c756f7c5ab 100644
--- a/examples/plugins/fix_nve2.h
+++ b/examples/plugins/fix_nve2.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/examples/plugins/improper_zero2.cpp b/examples/plugins/improper_zero2.cpp
index 9b0335df8b..1704979b8e 100644
--- a/examples/plugins/improper_zero2.cpp
+++ b/examples/plugins/improper_zero2.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/examples/plugins/improper_zero2.h b/examples/plugins/improper_zero2.h
index f561a4ae19..59dece3792 100644
--- a/examples/plugins/improper_zero2.h
+++ b/examples/plugins/improper_zero2.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/examples/plugins/pair_morse2.cpp b/examples/plugins/pair_morse2.cpp
index 738fd53e87..f583fd5d39 100644
--- a/examples/plugins/pair_morse2.cpp
+++ b/examples/plugins/pair_morse2.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/examples/plugins/pair_morse2.h b/examples/plugins/pair_morse2.h
index c796cd1164..1668c5b9bd 100644
--- a/examples/plugins/pair_morse2.h
+++ b/examples/plugins/pair_morse2.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/examples/plugins/pair_morse2_omp.cpp b/examples/plugins/pair_morse2_omp.cpp
index 9c81bad970..76e2ba0d9a 100644
--- a/examples/plugins/pair_morse2_omp.cpp
+++ b/examples/plugins/pair_morse2_omp.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS Development team: developers@lammps.org
 
    This software is distributed under the GNU General Public License.
 
diff --git a/examples/plugins/pair_morse2_omp.h b/examples/plugins/pair_morse2_omp.h
index ec8f28e074..a16088ae6d 100644
--- a/examples/plugins/pair_morse2_omp.h
+++ b/examples/plugins/pair_morse2_omp.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/examples/plugins/pair_zero2.cpp b/examples/plugins/pair_zero2.cpp
index c5197a67a6..27f77e9594 100644
--- a/examples/plugins/pair_zero2.cpp
+++ b/examples/plugins/pair_zero2.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/examples/plugins/pair_zero2.h b/examples/plugins/pair_zero2.h
index 8c8ed6f59e..16f7f4b047 100644
--- a/examples/plugins/pair_zero2.h
+++ b/examples/plugins/pair_zero2.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/python/examples/pizza/dump.py b/python/examples/pizza/dump.py
index 5c7fab33ae..45be76e508 100644
--- a/python/examples/pizza/dump.py
+++ b/python/examples/pizza/dump.py
@@ -1,5 +1,5 @@
 # Pizza.py toolkit, www.cs.sandia.gov/~sjplimp/pizza.html
-# Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+# LAMMPS Development team: developers@lammps.org, Sandia National Laboratories
 #
 # Copyright (2005) Sandia Corporation.  Under the terms of Contract
 # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/python/examples/pizza/gl.py b/python/examples/pizza/gl.py
index d4b4f313c3..6dc00ade86 100644
--- a/python/examples/pizza/gl.py
+++ b/python/examples/pizza/gl.py
@@ -1,5 +1,5 @@
 # Pizza.py toolkit, www.cs.sandia.gov/~sjplimp/pizza.html
-# Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+# LAMMPS Development team: developers@lammps.org, Sandia National Laboratories
 #
 # Copyright (2005) Sandia Corporation.  Under the terms of Contract
 # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/python/examples/pizza/gnu.py b/python/examples/pizza/gnu.py
index 6e0fc1ee0b..da1d7e72a0 100644
--- a/python/examples/pizza/gnu.py
+++ b/python/examples/pizza/gnu.py
@@ -1,5 +1,5 @@
 # Pizza.py toolkit, www.cs.sandia.gov/~sjplimp/pizza.html
-# Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+# LAMMPS Development team: developers@lammps.org, Sandia National Laboratories
 #
 # Copyright (2005) Sandia Corporation.  Under the terms of Contract
 # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/python/examples/pizza/pdbfile.py b/python/examples/pizza/pdbfile.py
index efdf32fab1..51e3810423 100644
--- a/python/examples/pizza/pdbfile.py
+++ b/python/examples/pizza/pdbfile.py
@@ -1,5 +1,5 @@
 # Pizza.py toolkit, www.cs.sandia.gov/~sjplimp/pizza.html
-# Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+# LAMMPS Development team: developers@lammps.org, Sandia National Laboratories
 #
 # Copyright (2005) Sandia Corporation.  Under the terms of Contract
 # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/python/examples/pizza/vizinfo.py b/python/examples/pizza/vizinfo.py
index ebf490584e..260396268e 100644
--- a/python/examples/pizza/vizinfo.py
+++ b/python/examples/pizza/vizinfo.py
@@ -1,5 +1,5 @@
 # Pizza.py toolkit, www.cs.sandia.gov/~sjplimp/pizza.html
-# Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+# LAMMPS Development team: developers@lammps.org, Sandia National Laboratories
 #
 # Copyright (2005) Sandia Corporation.  Under the terms of Contract
 # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/python/examples/pizza/vmd.py b/python/examples/pizza/vmd.py
index 72da0f1a1d..44f736fbc3 100644
--- a/python/examples/pizza/vmd.py
+++ b/python/examples/pizza/vmd.py
@@ -1,5 +1,5 @@
 # Pizza.py toolkit, www.cs.sandia.gov/~sjplimp/pizza.html
-# Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+# LAMMPS Development team: developers@lammps.org, Sandia National Laboratories
 #
 # Copyright (2005) Sandia Corporation.  Under the terms of Contract
 # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/tools/binary2txt.cpp b/tools/binary2txt.cpp
index b675fb5b5d..456b6a311d 100644
--- a/tools/binary2txt.cpp
+++ b/tools/binary2txt.cpp
@@ -1,7 +1,7 @@
 /* -----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/
-   Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+   LAMMPS Development team: developers@lammps.org, Sandia National Laboratories
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/tools/eff/restart2data-pEFF.cpp b/tools/eff/restart2data-pEFF.cpp
index db827b52a6..eada73c248 100644
--- a/tools/eff/restart2data-pEFF.cpp
+++ b/tools/eff/restart2data-pEFF.cpp
@@ -1,7 +1,7 @@
 /* -----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/
-   Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+   LAMMPS Development team: developers@lammps.org, Sandia National Laboratories
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/tools/mesont/dump2vtk.cpp b/tools/mesont/dump2vtk.cpp
index e2b16178b8..52023db989 100644
--- a/tools/mesont/dump2vtk.cpp
+++ b/tools/mesont/dump2vtk.cpp
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS Development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/tools/python/pizza/cfg.py b/tools/python/pizza/cfg.py
index d39d8990ce..8941c62cf7 100644
--- a/tools/python/pizza/cfg.py
+++ b/tools/python/pizza/cfg.py
@@ -1,5 +1,5 @@
 # Pizza.py toolkit, www.cs.sandia.gov/~sjplimp/pizza.html
-# Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+# LAMMPS Development team: developers@lammps.org, Sandia National Laboratories
 #
 # Copyright (2005) Sandia Corporation.  Under the terms of Contract
 # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/tools/python/pizza/dump.py b/tools/python/pizza/dump.py
index 015cd8f0e7..58aa8c0a67 100644
--- a/tools/python/pizza/dump.py
+++ b/tools/python/pizza/dump.py
@@ -1,5 +1,5 @@
 # Pizza.py toolkit, www.cs.sandia.gov/~sjplimp/pizza.html
-# Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+# LAMMPS Development team: developers@lammps.org, Sandia National Laboratories
 #
 # Copyright (2005) Sandia Corporation.  Under the terms of Contract
 # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/tools/python/pizza/gnu.py b/tools/python/pizza/gnu.py
index 41d19e0139..36be684c21 100644
--- a/tools/python/pizza/gnu.py
+++ b/tools/python/pizza/gnu.py
@@ -1,5 +1,5 @@
 # Pizza.py toolkit, www.cs.sandia.gov/~sjplimp/pizza.html
-# Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+# LAMMPS Development team: developers@lammps.org, Sandia National Laboratories
 #
 # Copyright (2005) Sandia Corporation.  Under the terms of Contract
 # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/tools/python/pizza/log.py b/tools/python/pizza/log.py
index d967b4a33a..0d5ff19abc 100644
--- a/tools/python/pizza/log.py
+++ b/tools/python/pizza/log.py
@@ -1,5 +1,5 @@
 # Pizza.py toolkit, www.cs.sandia.gov/~sjplimp/pizza.html
-# Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+# LAMMPS Development team: developers@lammps.org, Sandia National Laboratories
 #
 # Copyright (2005) Sandia Corporation.  Under the terms of Contract
 # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/tools/python/pizza/pdbfile.py b/tools/python/pizza/pdbfile.py
index efdf32fab1..51e3810423 100644
--- a/tools/python/pizza/pdbfile.py
+++ b/tools/python/pizza/pdbfile.py
@@ -1,5 +1,5 @@
 # Pizza.py toolkit, www.cs.sandia.gov/~sjplimp/pizza.html
-# Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+# LAMMPS Development team: developers@lammps.org, Sandia National Laboratories
 #
 # Copyright (2005) Sandia Corporation.  Under the terms of Contract
 # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/tools/python/pizza/xyz.py b/tools/python/pizza/xyz.py
index 1b905cc046..244d349980 100644
--- a/tools/python/pizza/xyz.py
+++ b/tools/python/pizza/xyz.py
@@ -1,5 +1,5 @@
 # Pizza.py toolkit, www.cs.sandia.gov/~sjplimp/pizza.html
-# Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+# LAMMPS Development team: developers@lammps.org, Sandia National Laboratories
 #
 # Copyright (2005) Sandia Corporation.  Under the terms of Contract
 # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/tools/stl_bin2txt.cpp b/tools/stl_bin2txt.cpp
index 0c042ec975..c162b000a1 100644
--- a/tools/stl_bin2txt.cpp
+++ b/tools/stl_bin2txt.cpp
@@ -1,7 +1,7 @@
 /* -----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/
-   Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+   LAMMPS Development team: developers@lammps.org, Sandia National Laboratories
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains

From b180200c487522f5d7fd6539d419bdeca4175940 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 26 Jan 2023 07:10:20 -0500
Subject: [PATCH 286/488] check if variable value is a valid number before
 converting it

---
 src/variable.cpp | 14 ++++++++------
 1 file changed, 8 insertions(+), 6 deletions(-)

diff --git a/src/variable.cpp b/src/variable.cpp
index 5f47b719fd..b1bb27bb48 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -1873,12 +1873,14 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
           char *var = retrieve(word+2);
           if (var == nullptr)
             print_var_error(FLERR,"Invalid variable evaluation in variable formula",ivar);
-          if (tree) {
-            auto newtree = new Tree();
-            newtree->type = VALUE;
-            newtree->value = atof(var);
-            treestack[ntreestack++] = newtree;
-          } else argstack[nargstack++] = atof(var);
+          if (utils::is_double(var)) {
+            if (tree) {
+              auto newtree = new Tree();
+              newtree->type = VALUE;
+              newtree->value = atof(var);
+              treestack[ntreestack++] = newtree;
+            } else argstack[nargstack++] = atof(var);
+          } else print_var_error(FLERR,"Non-numeric variable value in variable formula",ivar);
 
         // v_name = per-atom vector from atom-style variable
         // evaluate the atom-style variable as newtree

From af5229ba58a78d23996307cf7099a00b5de4bf92 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 19 Jan 2023 18:16:14 -0500
Subject: [PATCH 287/488] swap constexpr back to const

---
 src/PTM/ptm_alt_templates.h        | 12 ++++++------
 src/PTM/ptm_deformation_gradient.h | 28 ++++++++++++++--------------
 2 files changed, 20 insertions(+), 20 deletions(-)

diff --git a/src/PTM/ptm_alt_templates.h b/src/PTM/ptm_alt_templates.h
index dfaf279ac3..0fb78551f4 100644
--- a/src/PTM/ptm_alt_templates.h
+++ b/src/PTM/ptm_alt_templates.h
@@ -16,7 +16,7 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI
 
 #include <cmath>
 
-constexpr double ptm_template_hcp_alt1[PTM_NUM_POINTS_HCP][3] = {
+const double ptm_template_hcp_alt1[PTM_NUM_POINTS_HCP][3] = {
                                                                 {          0,          0,          0 },
                                                                 {          1,          0,          0 },
                                                                 {       -0.5, -sqrt(3.0)/2,          0 },
@@ -32,7 +32,7 @@ constexpr double ptm_template_hcp_alt1[PTM_NUM_POINTS_HCP][3] = {
                                                                 {       -0.5, -sqrt(3.0)/6,  sqrt(6.0)/3 },
 };
 
-constexpr double ptm_template_dcub_alt1[PTM_NUM_POINTS_DCUB][3] = {
+const double ptm_template_dcub_alt1[PTM_NUM_POINTS_DCUB][3] = {
                                                                 {                      0,                      0,                      0 },
                                                                 {  4/(sqrt(3.0)+6*sqrt(2.0)), -4/(sqrt(3.0)+6*sqrt(2.0)),  4/(sqrt(3.0)+6*sqrt(2.0)) },
                                                                 {  4/(sqrt(3.0)+6*sqrt(2.0)),  4/(sqrt(3.0)+6*sqrt(2.0)), -4/(sqrt(3.0)+6*sqrt(2.0)) },
@@ -52,7 +52,7 @@ constexpr double ptm_template_dcub_alt1[PTM_NUM_POINTS_DCUB][3] = {
                                                                 {                      0,  8/(sqrt(3.0)+6*sqrt(2.0)),  8/(sqrt(3.0)+6*sqrt(2.0)) },
 };
 
-constexpr double ptm_template_dhex_alt1[PTM_NUM_POINTS_DHEX][3] = {
+const double ptm_template_dhex_alt1[PTM_NUM_POINTS_DHEX][3] = {
         {                                   0,                                   0,                                   0 },
         {      -4*sqrt(2.0)/(sqrt(3.0)+6*sqrt(2.0)),  -4*sqrt(6.0)/(3*(sqrt(3.0)+6*sqrt(2.0))),   -4*sqrt(3.0)/(3*sqrt(3.0)+18*sqrt(2.0)) },
         {       4*sqrt(2.0)/(sqrt(3.0)+6*sqrt(2.0)),  -4*sqrt(6.0)/(3*(sqrt(3.0)+6*sqrt(2.0))),   -4*sqrt(3.0)/(3*sqrt(3.0)+18*sqrt(2.0)) },
@@ -72,7 +72,7 @@ constexpr double ptm_template_dhex_alt1[PTM_NUM_POINTS_DHEX][3] = {
         {      -4*sqrt(2.0)/(sqrt(3.0)+6*sqrt(2.0)),  -4*sqrt(6.0)/(3*(sqrt(3.0)+6*sqrt(2.0))),  16*sqrt(3.0)/(3*(sqrt(3.0)+6*sqrt(2.0))) },
 };
 
-constexpr double ptm_template_dhex_alt2[PTM_NUM_POINTS_DHEX][3] = {
+const double ptm_template_dhex_alt2[PTM_NUM_POINTS_DHEX][3] = {
         {                                   0,                                   0,                                   0 },
         {                                   0,   -8*sqrt(6.0)/(3*sqrt(3.0)+18*sqrt(2.0)),    4*sqrt(3.0)/(3*sqrt(3.0)+18*sqrt(2.0)) },
         {      -4*sqrt(2.0)/(sqrt(3.0)+6*sqrt(2.0)),   4*sqrt(6.0)/(3*(sqrt(3.0)+6*sqrt(2.0))),    4*sqrt(3.0)/(3*sqrt(3.0)+18*sqrt(2.0)) },
@@ -92,7 +92,7 @@ constexpr double ptm_template_dhex_alt2[PTM_NUM_POINTS_DHEX][3] = {
         {                                   0,   -8*sqrt(6.0)/(3*sqrt(3.0)+18*sqrt(2.0)), -16*sqrt(3.0)/(3*(sqrt(3.0)+6*sqrt(2.0))) },
 };
 
-constexpr double ptm_template_dhex_alt3[PTM_NUM_POINTS_DHEX][3] = {
+const double ptm_template_dhex_alt3[PTM_NUM_POINTS_DHEX][3] = {
         {                                   0,                                   0,                                   0 },
         {       4*sqrt(2.0)/(sqrt(3.0)+6*sqrt(2.0)),  -4*sqrt(6.0)/(3*(sqrt(3.0)+6*sqrt(2.0))),    4*sqrt(3.0)/(3*sqrt(3.0)+18*sqrt(2.0)) },
         {      -4*sqrt(2.0)/(sqrt(3.0)+6*sqrt(2.0)),  -4*sqrt(6.0)/(3*(sqrt(3.0)+6*sqrt(2.0))),    4*sqrt(3.0)/(3*sqrt(3.0)+18*sqrt(2.0)) },
@@ -113,7 +113,7 @@ constexpr double ptm_template_dhex_alt3[PTM_NUM_POINTS_DHEX][3] = {
 };
 
 
-constexpr double ptm_template_graphene_alt1[PTM_NUM_POINTS_GRAPHENE][3] = {
+const double ptm_template_graphene_alt1[PTM_NUM_POINTS_GRAPHENE][3] = {
                                                                         {                    0,                    0,                    0 },
                                                                         {   3*sqrt(3.0)/22-9./11,  -3./22+3*sqrt(3.0)/11,                    0 },
                                                                         {   9./11-3*sqrt(3.0)/22,  -3./22+3*sqrt(3.0)/11,                    0 },
diff --git a/src/PTM/ptm_deformation_gradient.h b/src/PTM/ptm_deformation_gradient.h
index 5305d54d19..8c5ae60776 100644
--- a/src/PTM/ptm_deformation_gradient.h
+++ b/src/PTM/ptm_deformation_gradient.h
@@ -21,7 +21,7 @@ namespace ptm {
 
 void calculate_deformation_gradient(int num_points, const double (*ideal_points)[3], int8_t* mapping, double (*normalized)[3], const double (*penrose)[3], double* F, double* res);
 
-constexpr double penrose_sc[PTM_NUM_POINTS_SC][3] = {
+const double penrose_sc[PTM_NUM_POINTS_SC][3] = {
         {    0,    0,    0 },
         {    0,    0, -0.5 },
         {    0,    0,  0.5 },
@@ -31,7 +31,7 @@ constexpr double penrose_sc[PTM_NUM_POINTS_SC][3] = {
         {  0.5,    0,    0 },
 };
 
-constexpr double penrose_fcc[PTM_NUM_POINTS_FCC][3] = {
+const double penrose_fcc[PTM_NUM_POINTS_FCC][3] = {
         {          0,          0,          0 },
         {  sqrt(2.0)/8,  sqrt(2.0)/8,          0 },
         {          0,  sqrt(2.0)/8,  sqrt(2.0)/8 },
@@ -47,7 +47,7 @@ constexpr double penrose_fcc[PTM_NUM_POINTS_FCC][3] = {
         {  sqrt(2.0)/8,          0, -sqrt(2.0)/8 },
 };
 
-constexpr double penrose_hcp[PTM_NUM_POINTS_HCP][3] = {
+const double penrose_hcp[PTM_NUM_POINTS_HCP][3] = {
         {           0,           0,           0 },
         {        1./8,  -sqrt(3.0)/8,           0 },
         {       -1./4,           0,           0 },
@@ -63,7 +63,7 @@ constexpr double penrose_hcp[PTM_NUM_POINTS_HCP][3] = {
         {       -1./8,  sqrt(3.0)/24,  sqrt(6.0)/12 },
 };
 
-constexpr double penrose_hcp_alt1[PTM_NUM_POINTS_HCP][3] = {
+const double penrose_hcp_alt1[PTM_NUM_POINTS_HCP][3] = {
         {           0,           0,           0 },
         {        1./4,           0,           0 },
         {       -1./8,  -sqrt(3.0)/8,           0 },
@@ -79,7 +79,7 @@ constexpr double penrose_hcp_alt1[PTM_NUM_POINTS_HCP][3] = {
         {       -1./8, -sqrt(3.0)/24,  sqrt(6.0)/12 },
 };
 
-constexpr double penrose_ico[PTM_NUM_POINTS_ICO][3] = {
+const double penrose_ico[PTM_NUM_POINTS_ICO][3] = {
         {                          0,                          0,                          0 },
         {                          0,                          0,                       0.25 },
         {                          0,                          0,                      -0.25 },
@@ -95,7 +95,7 @@ constexpr double penrose_ico[PTM_NUM_POINTS_ICO][3] = {
         { -sqrt(-10*sqrt(5.0) + 50)/40,         -1./8 - sqrt(5.0)/40,                 sqrt(5.0)/20 },
 };
 
-constexpr double penrose_bcc[PTM_NUM_POINTS_BCC][3] = {
+const double penrose_bcc[PTM_NUM_POINTS_BCC][3] = {
         {                  0,                  0,                   0 },
         {  3./56 + sqrt(3.0)/28,  3./56 + sqrt(3.0)/28,  3./56 + sqrt(3.0)/28 },
         { -sqrt(3.0)/28 - 3./56,  3./56 + sqrt(3.0)/28,  3./56 + sqrt(3.0)/28 },
@@ -113,7 +113,7 @@ constexpr double penrose_bcc[PTM_NUM_POINTS_BCC][3] = {
         {                   0,                   0, -sqrt(3.0)/14 - 3./28 },
 };
 
-constexpr double penrose_dcub[PTM_NUM_POINTS_DCUB][3] = {
+const double penrose_dcub[PTM_NUM_POINTS_DCUB][3] = {
         {                               0,                                0,                                0 },
         {  23./(48*(-sqrt(3.0) + 6*sqrt(2.0))),  23./(48*(-sqrt(3.0) + 6*sqrt(2.0))),  23./(48*(-sqrt(3.0) + 6*sqrt(2.0))) },
         {  23./(48*(-sqrt(3.0) + 6*sqrt(2.0))), -23./(-48*sqrt(3.0) + 288*sqrt(2.0)), -23./(-48*sqrt(3.0) + 288*sqrt(2.0)) },
@@ -133,7 +133,7 @@ constexpr double penrose_dcub[PTM_NUM_POINTS_DCUB][3] = {
         {                                0,  23./(24*(-sqrt(3.0) + 6*sqrt(2.0))), -23./(-24*sqrt(3.0) + 144*sqrt(2.0)) },
 };
 
-constexpr double penrose_dcub_alt1[PTM_NUM_POINTS_DCUB][3] = {
+const double penrose_dcub_alt1[PTM_NUM_POINTS_DCUB][3] = {
         {                                0,                                0,                                0 },
         {  23./(48*(-sqrt(3.0) + 6*sqrt(2.0))), -23./(-48*sqrt(3.0) + 288*sqrt(2.0)),  23./(48*(-sqrt(3.0) + 6*sqrt(2.0))) },
         {  23./(48*(-sqrt(3.0) + 6*sqrt(2.0))),  23./(48*(-sqrt(3.0) + 6*sqrt(2.0))), -23./(-48*sqrt(3.0) + 288*sqrt(2.0)) },
@@ -154,7 +154,7 @@ constexpr double penrose_dcub_alt1[PTM_NUM_POINTS_DCUB][3] = {
 };
 
 
-constexpr double penrose_dhex[PTM_NUM_POINTS_DHEX][3] = {
+const double penrose_dhex[PTM_NUM_POINTS_DHEX][3] = {
         {                                        0,                                        0,                                        0 },
         {  -23*sqrt(2.0)/(-48*sqrt(3.0) + 288*sqrt(2.0)),  23*sqrt(6.0)/(144*(-sqrt(3.0) + 6*sqrt(2.0))), -23*sqrt(3.0)/(-144*sqrt(3.0) + 864*sqrt(2.0)) },
         {                                        0,  -23*sqrt(6.0)/(-72*sqrt(3.0) + 432*sqrt(2.0)), -23*sqrt(3.0)/(-144*sqrt(3.0) + 864*sqrt(2.0)) },
@@ -174,7 +174,7 @@ constexpr double penrose_dhex[PTM_NUM_POINTS_DHEX][3] = {
         {  -23*sqrt(2.0)/(-48*sqrt(3.0) + 288*sqrt(2.0)),  23*sqrt(6.0)/(144*(-sqrt(3.0) + 6*sqrt(2.0))),   23*sqrt(3.0)/(36*(-sqrt(3.0) + 6*sqrt(2.0))) },
 };
 
-constexpr double penrose_dhex_alt1[PTM_NUM_POINTS_DHEX][3] = {
+const double penrose_dhex_alt1[PTM_NUM_POINTS_DHEX][3] = {
         {                                        0,                                        0,                                        0 },
         {  -23*sqrt(2.0)/(-48*sqrt(3.0) + 288*sqrt(2.0)), -23*sqrt(6.0)/(-144*sqrt(3.0) + 864*sqrt(2.0)), -23*sqrt(3.0)/(-144*sqrt(3.0) + 864*sqrt(2.0)) },
         {   23*sqrt(2.0)/(48*(-sqrt(3.0) + 6*sqrt(2.0))), -23*sqrt(6.0)/(-144*sqrt(3.0) + 864*sqrt(2.0)), -23*sqrt(3.0)/(-144*sqrt(3.0) + 864*sqrt(2.0)) },
@@ -194,7 +194,7 @@ constexpr double penrose_dhex_alt1[PTM_NUM_POINTS_DHEX][3] = {
         {  -23*sqrt(2.0)/(-48*sqrt(3.0) + 288*sqrt(2.0)), -23*sqrt(6.0)/(-144*sqrt(3.0) + 864*sqrt(2.0)),   23*sqrt(3.0)/(36*(-sqrt(3.0) + 6*sqrt(2.0))) },
 };
 
-constexpr double penrose_dhex_alt2[PTM_NUM_POINTS_DHEX][3] = {
+const double penrose_dhex_alt2[PTM_NUM_POINTS_DHEX][3] = {
         {                                       0,                                       0,                                       0 },
         {                                       0, -23*sqrt(6.0)/(-72*sqrt(3.0) + 432*sqrt(2.0)), 23*sqrt(3.0)/(144*(-sqrt(3.0) + 6*sqrt(2.0))) },
         { -23*sqrt(2.0)/(-48*sqrt(3.0) + 288*sqrt(2.0)), 23*sqrt(6.0)/(144*(-sqrt(3.0) + 6*sqrt(2.0))), 23*sqrt(3.0)/(144*(-sqrt(3.0) + 6*sqrt(2.0))) },
@@ -214,7 +214,7 @@ constexpr double penrose_dhex_alt2[PTM_NUM_POINTS_DHEX][3] = {
         {                                       0, -23*sqrt(6.0)/(-72*sqrt(3.0) + 432*sqrt(2.0)), -23*sqrt(3.0)/(-36*sqrt(3.0) + 216*sqrt(2.0)) },
 };
 
-constexpr double penrose_dhex_alt3[PTM_NUM_POINTS_DHEX][3] = {
+const double penrose_dhex_alt3[PTM_NUM_POINTS_DHEX][3] = {
         {                                        0,                                        0,                                        0 },
         {   23*sqrt(2.0)/(48*(-sqrt(3.0) + 6*sqrt(2.0))), -23*sqrt(6.0)/(-144*sqrt(3.0) + 864*sqrt(2.0)),  23*sqrt(3.0)/(144*(-sqrt(3.0) + 6*sqrt(2.0))) },
         {  -23*sqrt(2.0)/(-48*sqrt(3.0) + 288*sqrt(2.0)), -23*sqrt(6.0)/(-144*sqrt(3.0) + 864*sqrt(2.0)),  23*sqrt(3.0)/(144*(-sqrt(3.0) + 6*sqrt(2.0))) },
@@ -235,7 +235,7 @@ constexpr double penrose_dhex_alt3[PTM_NUM_POINTS_DHEX][3] = {
 };
 
 
-constexpr double penrose_graphene[PTM_NUM_POINTS_GRAPHENE][3] = {
+const double penrose_graphene[PTM_NUM_POINTS_GRAPHENE][3] = {
         {                     0,                     0,                   0 },
         {                     0,  2./63 + 4*sqrt(3.0)/63,                   0 },
         {    sqrt(3.0)/63 + 2./21, -2*sqrt(3.0)/63 - 1./63,                   0 },
@@ -248,7 +248,7 @@ constexpr double penrose_graphene[PTM_NUM_POINTS_GRAPHENE][3] = {
         { -4./21 - 2*sqrt(3.0)/63,                     0,                   0 },
 };
 
-constexpr double penrose_graphene_alt1[PTM_NUM_POINTS_GRAPHENE][3] = {
+const double penrose_graphene_alt1[PTM_NUM_POINTS_GRAPHENE][3] = {
         {                     0,                     0,                    0 },
         {   -2./21 - sqrt(3.0)/63,  1./63 + 2*sqrt(3.0)/63,                    0 },
         {    sqrt(3.0)/63 + 2./21,  1./63 + 2*sqrt(3.0)/63,                    0 },

From ff20448b1d7dfaf2acb0eea4116f6b9f108c40e2 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 21 Jan 2023 15:52:00 -0500
Subject: [PATCH 288/488] add image to the cover page of the PDF version of the
 manual

---
 .../_static/lammps-logo-large.jpg              | Bin 0 -> 175008 bytes
 doc/utils/sphinx-config/conf.py.in             |   4 ++--
 2 files changed, 2 insertions(+), 2 deletions(-)
 create mode 100644 doc/utils/sphinx-config/_static/lammps-logo-large.jpg

diff --git a/doc/utils/sphinx-config/_static/lammps-logo-large.jpg b/doc/utils/sphinx-config/_static/lammps-logo-large.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..8cb15e77b20354c6c8a7dfd138ac3702066433a7
GIT binary patch
literal 175008
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literal 0
HcmV?d00001

diff --git a/doc/utils/sphinx-config/conf.py.in b/doc/utils/sphinx-config/conf.py.in
index 87467da597..4528f4daeb 100644
--- a/doc/utils/sphinx-config/conf.py.in
+++ b/doc/utils/sphinx-config/conf.py.in
@@ -91,7 +91,7 @@ def get_git_info():
     try:
         gitinfo = subprocess.run(['git','describe'],stdout=subprocess.PIPE,stderr=subprocess.PIPE)
         if gitinfo.returncode == 0:
-            git_n_date = gitinfo.stdout.decode().replace('_',' ')
+            git_n_date = gitinfo.stdout.decode().replace('_',' ').replace('patch ','')
     except:
         pass
     return git_n_date
@@ -287,7 +287,7 @@ latex_documents = [
 
 # The name of an image file (relative to this directory) to place at the top of
 # the title page.
-#latex_logo = None
+latex_logo = "_static/lammps-logo-large.jpg"
 
 # For "manual" documents, if this is true, then toplevel headings are parts,
 # not chapters.

From 9a598ba5a872e6cb2ead03ed013952352ed6f484 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 26 Jan 2023 15:59:26 -0500
Subject: [PATCH 289/488] backport fix pimd bugfix from develop

---
 doc/src/fix_pimd.rst     | 35 +++++++++++++++++++++++++++++++++++
 src/REPLICA/fix_pimd.cpp | 27 +++++++++++++++++++--------
 src/REPLICA/fix_pimd.h   |  2 +-
 3 files changed, 55 insertions(+), 9 deletions(-)

diff --git a/doc/src/fix_pimd.rst b/doc/src/fix_pimd.rst
index 9735284280..e5d42eb15f 100644
--- a/doc/src/fix_pimd.rst
+++ b/doc/src/fix_pimd.rst
@@ -149,6 +149,34 @@ related tasks for each of the partitions, e.g.
    restart 1000 system_${ibead}.restart1 system_${ibead}.restart2
    read_restart system_${ibead}.restart2
 
+Restart, fix_modify, output, run start/stop, minimize info
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
+
+This fix writes the state of the Nose/Hoover thermostat over all
+quasi-beads to :doc:`binary restart files <restart>`.  See the
+:doc:`read_restart <read_restart>` command for info on how to re-specify
+a fix in an input script that reads a restart file, so that the
+operation of the fix continues in an uninterrupted fashion.
+
+None of the :doc:`fix_modify <fix_modify>` options
+are relevant to this fix.
+
+This fix computes a global 3-vector, which can be accessed by various
+:doc:`output commands <Howto_output>`.  The three quantities in the
+global vector are
+
+#. the total spring energy of the quasi-beads,
+#. the current temperature of the classical system of ring polymers,
+#. the current value of the scalar virial estimator for the kinetic
+   energy of the quantum system :ref:`(Herman) <Herman>`.
+
+The vector values calculated by this fix are "extensive", except for the
+temperature, which is "intensive".
+
+No parameter of this fix can be used with the *start/stop* keywords of
+the :doc:`run <run>` command.  This fix is not invoked during
+:doc:`energy minimization <minimize>`.
+
 Restrictions
 """"""""""""
 
@@ -156,6 +184,8 @@ This fix is part of the REPLICA package.  It is only enabled if
 LAMMPS was built with that package.  See the
 :doc:`Build package <Build_package>` page for more info.
 
+Fix pid cannot be used with :doc:`lj units <units>`.
+
 A PIMD simulation can be initialized with a single data file read via
 the :doc:`read_data <read_data>` command.  However, this means all
 quasi-beads in a ring polymer will have identical positions and
@@ -202,3 +232,8 @@ Path Integrals, McGraw-Hill, New York (1965).
 
 **(Calhoun)** A. Calhoun, M. Pavese, G. Voth, Chem Phys Letters, 262,
 415 (1996).
+
+.. _Herman:
+
+**(Herman)** M. F. Herman, E. J. Bruskin, B. J. Berne, J Chem Phys, 76, 5150 (1982).
+
diff --git a/src/REPLICA/fix_pimd.cpp b/src/REPLICA/fix_pimd.cpp
index 43c7b2cae6..0af2707844 100644
--- a/src/REPLICA/fix_pimd.cpp
+++ b/src/REPLICA/fix_pimd.cpp
@@ -84,14 +84,15 @@ FixPIMD::FixPIMD(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
       else if (strcmp(arg[i + 1], "cmd") == 0)
         method = CMD;
       else
-        error->universe_all(FLERR, "Unknown method parameter for fix pimd");
+        error->universe_all(FLERR, fmt::format("Unknown method parameter {} for fix pimd",
+                                               arg[i + 1]));
     } else if (strcmp(arg[i], "fmass") == 0) {
       fmass = utils::numeric(FLERR, arg[i + 1], false, lmp);
-      if (fmass < 0.0 || fmass > 1.0)
-        error->universe_all(FLERR, "Invalid fmass value for fix pimd");
+      if ((fmass < 0.0) || (fmass > np))
+        error->universe_all(FLERR, fmt::format("Invalid fmass value {} for fix pimd", fmass));
     } else if (strcmp(arg[i], "sp") == 0) {
       sp = utils::numeric(FLERR, arg[i + 1], false, lmp);
-      if (fmass < 0.0) error->universe_all(FLERR, "Invalid sp value for fix pimd");
+      if (sp < 0.0) error->universe_all(FLERR, "Invalid sp value for fix pimd");
     } else if (strcmp(arg[i], "temp") == 0) {
       nhc_temp = utils::numeric(FLERR, arg[i + 1], false, lmp);
       if (nhc_temp < 0.0) error->universe_all(FLERR, "Invalid temp value for fix pimd");
@@ -102,6 +103,9 @@ FixPIMD::FixPIMD(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
       error->universe_all(FLERR, fmt::format("Unknown keyword {} for fix pimd", arg[i]));
   }
 
+  if (strcmp(update->unit_style, "lj") == 0)
+    error->all(FLERR, "Fix pimd does not support lj units");
+
   /* Initiation */
 
   size_peratom_cols = 12 * nhc_nchain + 3;
@@ -117,7 +121,7 @@ FixPIMD::FixPIMD(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
 
   global_freq = 1;
   vector_flag = 1;
-  size_vector = 2;
+  size_vector = 3;
   extvector = 1;
   comm_forward = 3;
 
@@ -132,6 +136,7 @@ FixPIMD::FixPIMD(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
 }
 
 /* ---------------------------------------------------------------------- */
+
 FixPIMD::~FixPIMD()
 {
   delete[] mass;
@@ -163,6 +168,7 @@ FixPIMD::~FixPIMD()
 }
 
 /* ---------------------------------------------------------------------- */
+
 int FixPIMD::setmask()
 {
   int mask = 0;
@@ -212,7 +218,7 @@ void FixPIMD::init()
   double beta = 1.0 / (Boltzmann * nhc_temp);
   double _fbond = 1.0 * np / (beta * beta * hbar * hbar);
 
-  omega_np = sqrt((double)np) / (hbar * beta) * sqrt(force->mvv2e);
+  omega_np = sqrt((double) np) / (hbar * beta) * sqrt(force->mvv2e);
   fbond = -_fbond * force->mvv2e;
 
   if (universe->me == 0)
@@ -303,7 +309,7 @@ void FixPIMD::nhc_init()
       nhc_eta_dotdot[i][ichain] = 0.0;
       nhc_eta_mass[i][ichain] = mass0;
       if ((method == CMD || method == NMPIMD) && universe->iworld == 0)
-        ;
+        ; // do nothing
       else
         nhc_eta_mass[i][ichain] *= fmass;
     }
@@ -535,6 +541,8 @@ void FixPIMD::spring_force()
   double *xlast = buf_beads[x_last];
   double *xnext = buf_beads[x_next];
 
+  virial = 0.0;
+
   for (int i = 0; i < nlocal; i++) {
     double delx1 = xlast[0] - x[i][0];
     double dely1 = xlast[1] - x[i][1];
@@ -554,11 +562,13 @@ void FixPIMD::spring_force()
     double dy = dely1 + dely2;
     double dz = delz1 + delz2;
 
+    virial += -0.5 * (x[i][0] * f[i][0] + x[i][1] * f[i][1] + x[i][2] * f[i][2]);
+
     f[i][0] -= (dx) *ff;
     f[i][1] -= (dy) *ff;
     f[i][2] -= (dz) *ff;
 
-    spring_energy += (dx * dx + dy * dy + dz * dz);
+    spring_energy += -0.5 * ff * (delx2 * delx2 + dely2 * dely2 + delz2 * delz2);
   }
 }
 
@@ -872,5 +882,6 @@ double FixPIMD::compute_vector(int n)
 {
   if (n == 0) { return spring_energy; }
   if (n == 1) { return t_sys; }
+  if (n == 2) { return virial; }
   return 0.0;
 }
diff --git a/src/REPLICA/fix_pimd.h b/src/REPLICA/fix_pimd.h
index ad3c7d31b0..64657d65e1 100644
--- a/src/REPLICA/fix_pimd.h
+++ b/src/REPLICA/fix_pimd.h
@@ -57,7 +57,7 @@ class FixPIMD : public Fix {
 
   /* ring-polymer model */
 
-  double omega_np, fbond, spring_energy, sp;
+  double omega_np, fbond, spring_energy, sp, virial;
   int x_last, x_next;
 
   void spring_force();

From 31033ff6e069f851b6d540f76d1f90535c95d8f3 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 26 Jan 2023 18:33:48 -0500
Subject: [PATCH 290/488] must initialize "np" in constructor

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

diff --git a/src/REPLICA/fix_pimd.cpp b/src/REPLICA/fix_pimd.cpp
index 0af2707844..a4198a0fbf 100644
--- a/src/REPLICA/fix_pimd.cpp
+++ b/src/REPLICA/fix_pimd.cpp
@@ -74,6 +74,7 @@ FixPIMD::FixPIMD(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
   nhc_temp = 298.15;
   nhc_nchain = 2;
   sp = 1.0;
+  np = universe->nworlds;
 
   for (int i = 3; i < narg - 1; i += 2) {
     if (strcmp(arg[i], "method") == 0) {
@@ -190,7 +191,6 @@ void FixPIMD::init()
 
   // prepare the constants
 
-  np = universe->nworlds;
   inverse_np = 1.0 / np;
 
   /* The first solution for the force constant, using SI units

From ade0718c1156fe74070637f35d6f5a0899d588f1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 22 Jan 2023 18:25:32 -0500
Subject: [PATCH 291/488] make compatible to non-glibc Linux

---
 src/EXTRA-DUMP/xdr_compat.h |  2 +-
 src/info.cpp                | 13 ++++++++++---
 2 files changed, 11 insertions(+), 4 deletions(-)

diff --git a/src/EXTRA-DUMP/xdr_compat.h b/src/EXTRA-DUMP/xdr_compat.h
index d20365c77b..55dc22e9f9 100644
--- a/src/EXTRA-DUMP/xdr_compat.h
+++ b/src/EXTRA-DUMP/xdr_compat.h
@@ -60,7 +60,7 @@ extern "C" {
 typedef int bool_t;
 
 #if defined(_WIN32) || defined(__APPLE__) || defined(__FreeBSD__) || defined(__DragonFly__) || \
-    defined(__OpenBSD__) || defined(__NetBSD__)
+    defined(__OpenBSD__) || defined(__NetBSD__) || (defined(__linux__) && !defined(__GLIBC_MINOR__))
 typedef char *caddr_t;
 typedef unsigned int u_int;
 #endif
diff --git a/src/info.cpp b/src/info.cpp
index 2261b1d12d..3505684bcc 100644
--- a/src/info.cpp
+++ b/src/info.cpp
@@ -1317,6 +1317,9 @@ void Info::get_memory_info(double *meminfo)
     meminfo[2] = (double)pmc.PeakWorkingSetSize/1048576.0;
 #else
 #if defined(__linux__)
+// __GLIBC_MINOR__ is only defined on real glibc (i.e. not on musl)
+#if defined(__GLIBC_MINOR__)
+// newer glibc versions have mallinfo2
 #if defined(__GLIBC__) && __GLIBC_PREREQ(2, 33)
     struct mallinfo2 mi;
     mi = mallinfo2();
@@ -1326,9 +1329,13 @@ void Info::get_memory_info(double *meminfo)
 #endif
     meminfo[1] = (double)mi.uordblks/1048576.0+(double)mi.hblkhd/1048576.0;
 #endif
-    struct rusage ru;
-    if (getrusage(RUSAGE_SELF, &ru) == 0)
-      meminfo[2] = (double)ru.ru_maxrss/1024.0;
+// not glibc => may not have mallinfo/mallinfo2
+#else
+  meminfo[1] = 0.0;
+#endif
+  struct rusage ru;
+  if (getrusage(RUSAGE_SELF, &ru) == 0)
+    meminfo[2] = (double)ru.ru_maxrss/1024.0;
 #endif
 }
 

From 697e5b15ec2d5a314c9dbccc462771d9362b9805 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 24 Jan 2023 12:51:52 -0500
Subject: [PATCH 292/488] forcibly disable COMPRESS package is zlib is not
 found

---
 cmake/Modules/Packages/COMPRESS.cmake | 7 ++++++-
 1 file changed, 6 insertions(+), 1 deletion(-)

diff --git a/cmake/Modules/Packages/COMPRESS.cmake b/cmake/Modules/Packages/COMPRESS.cmake
index bdcf1aa3f8..4e1ab846a7 100644
--- a/cmake/Modules/Packages/COMPRESS.cmake
+++ b/cmake/Modules/Packages/COMPRESS.cmake
@@ -1,4 +1,9 @@
-find_package(ZLIB REQUIRED)
+find_package(ZLIB)
+if(NOT ZLIB_FOUND)
+  message(WARNING "No Zlib development support found. Disabling COMPRESS package...")
+  set(PKG_COMPRESS OFF CACHE BOOL "" FORCE)
+  return()
+endif()
 target_link_libraries(lammps PRIVATE ZLIB::ZLIB)
 
 find_package(PkgConfig QUIET)

From 7d32b4f42a0441b247f59c1c9745ea4c1fca3579 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 27 Jan 2023 12:21:13 -0500
Subject: [PATCH 293/488] make Kokkos lib compatible with musl-libc

Note: this was adapted from https://github.com/kokkos/kokkos/pull/5678
to be usable without requiring C++17
---
 lib/kokkos/core/src/Kokkos_Macros.hpp | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/lib/kokkos/core/src/Kokkos_Macros.hpp b/lib/kokkos/core/src/Kokkos_Macros.hpp
index 8c2d414a99..3370d908ea 100644
--- a/lib/kokkos/core/src/Kokkos_Macros.hpp
+++ b/lib/kokkos/core/src/Kokkos_Macros.hpp
@@ -650,7 +650,9 @@ static constexpr bool kokkos_omp_on_host() { return false; }
 #if (defined(KOKKOS_COMPILER_GNU) || defined(KOKKOS_COMPILER_CLANG) ||  \
      defined(KOKKOS_COMPILER_INTEL) || defined(KOKKOS_COMPILER_PGI)) && \
     !defined(_WIN32)
+#if (defined(__linux__) && defined(__GLIBC_MINOR__))
 #define KOKKOS_IMPL_ENABLE_STACKTRACE
+#endif
 #define KOKKOS_IMPL_ENABLE_CXXABI
 #endif
 

From d9675b5da4aca09bd03aee86877f7bf1fcce6a5a Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?R=C3=A9mi=20Lacroix?= <remi.lacroix@idris.fr>
Date: Mon, 30 Jan 2023 13:30:34 +0100
Subject: [PATCH 294/488] Fix QUIP compilation with Intel compilers.

---
 cmake/Modules/Packages/ML-QUIP.cmake | 1 +
 1 file changed, 1 insertion(+)

diff --git a/cmake/Modules/Packages/ML-QUIP.cmake b/cmake/Modules/Packages/ML-QUIP.cmake
index 10e0f38b78..a90b77190f 100644
--- a/cmake/Modules/Packages/ML-QUIP.cmake
+++ b/cmake/Modules/Packages/ML-QUIP.cmake
@@ -16,6 +16,7 @@ if(DOWNLOAD_QUIP)
     set(temp "${temp}DEFINES += -DGETARG_F2003 -DFORTRAN_UNDERSCORE\n")
     set(temp "${temp}F95FLAGS += -fpp -free -fPIC\n")
     set(temp "${temp}F77FLAGS += -fpp -fixed -fPIC\n")
+    set(temp "${temp}F95_PRE_FILENAME_FLAG = -Tf\n")
   elseif(CMAKE_Fortran_COMPILER_ID STREQUAL GNU)
     set(temp "${temp}FPP=${CMAKE_Fortran_COMPILER} -E -x f95-cpp-input\nOPTIM=${CMAKE_Fortran_FLAGS_${BTYPE}}\n")
     set(temp "${temp}DEFINES += -DGETARG_F2003 -DGETENV_F2003 -DGFORTRAN -DFORTRAN_UNDERSCORE\n")

From 609231675fad130b16f368ff2a1025aa56c271c2 Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Mon, 30 Jan 2023 16:14:39 -0700
Subject: [PATCH 295/488] Allow neighbor class to set newton flag in Kokkos
 neigh list

---
 src/KOKKOS/npair_kokkos.cpp | 151 +++++++++++++------------------
 src/KOKKOS/npair_kokkos.h   | 172 +++++++++++++++++++++++-------------
 2 files changed, 171 insertions(+), 152 deletions(-)

diff --git a/src/KOKKOS/npair_kokkos.cpp b/src/KOKKOS/npair_kokkos.cpp
index a1f8fcbf48..d48ea22324 100644
--- a/src/KOKKOS/npair_kokkos.cpp
+++ b/src/KOKKOS/npair_kokkos.cpp
@@ -28,8 +28,8 @@ namespace LAMMPS_NS {
 
 /* ---------------------------------------------------------------------- */
 
-template<class DeviceType, int HALF_NEIGH, int GHOST, int TRI, int SIZE>
-NPairKokkos<DeviceType,HALF_NEIGH,GHOST,TRI,SIZE>::NPairKokkos(LAMMPS *lmp) : NPair(lmp) {
+template<class DeviceType, int HALF, int NEWTON, int GHOST, int TRI, int SIZE>
+NPairKokkos<DeviceType,HALF,NEWTON,GHOST,TRI,SIZE>::NPairKokkos(LAMMPS *lmp) : NPair(lmp) {
 
   last_stencil_old = -1;
 
@@ -49,8 +49,8 @@ NPairKokkos<DeviceType,HALF_NEIGH,GHOST,TRI,SIZE>::NPairKokkos(LAMMPS *lmp) : NP
    copy needed info from Neighbor class to this build class
    ------------------------------------------------------------------------- */
 
-template<class DeviceType, int HALF_NEIGH, int GHOST, int TRI, int SIZE>
-void NPairKokkos<DeviceType,HALF_NEIGH,GHOST,TRI,SIZE>::copy_neighbor_info()
+template<class DeviceType, int HALF, int NEWTON, int GHOST, int TRI, int SIZE>
+void NPairKokkos<DeviceType,HALF,NEWTON,GHOST,TRI,SIZE>::copy_neighbor_info()
 {
   NPair::copy_neighbor_info();
 
@@ -58,7 +58,6 @@ void NPairKokkos<DeviceType,HALF_NEIGH,GHOST,TRI,SIZE>::copy_neighbor_info()
 
   // general params
 
-  newton_pair = force->newton_pair;
   k_cutneighsq = neighborKK->k_cutneighsq;
 
   // overwrite per-type Neighbor cutoffs with custom value set by requestor
@@ -93,8 +92,8 @@ void NPairKokkos<DeviceType,HALF_NEIGH,GHOST,TRI,SIZE>::copy_neighbor_info()
  copy per-atom and per-bin vectors from NBin class to this build class
  ------------------------------------------------------------------------- */
 
-template<class DeviceType, int HALF_NEIGH, int GHOST, int TRI, int SIZE>
-void NPairKokkos<DeviceType,HALF_NEIGH,GHOST,TRI,SIZE>::copy_bin_info()
+template<class DeviceType, int HALF, int NEWTON, int GHOST, int TRI, int SIZE>
+void NPairKokkos<DeviceType,HALF,NEWTON,GHOST,TRI,SIZE>::copy_bin_info()
 {
   NPair::copy_bin_info();
 
@@ -110,8 +109,8 @@ void NPairKokkos<DeviceType,HALF_NEIGH,GHOST,TRI,SIZE>::copy_bin_info()
  copy needed info from NStencil class to this build class
  ------------------------------------------------------------------------- */
 
-template<class DeviceType, int HALF_NEIGH, int GHOST, int TRI, int SIZE>
-void NPairKokkos<DeviceType,HALF_NEIGH,GHOST,TRI,SIZE>::copy_stencil_info()
+template<class DeviceType, int HALF, int NEWTON, int GHOST, int TRI, int SIZE>
+void NPairKokkos<DeviceType,HALF,NEWTON,GHOST,TRI,SIZE>::copy_stencil_info()
 {
   NPair::copy_stencil_info();
   nstencil = ns->nstencil;
@@ -145,8 +144,8 @@ void NPairKokkos<DeviceType,HALF_NEIGH,GHOST,TRI,SIZE>::copy_stencil_info()
 
 /* ---------------------------------------------------------------------- */
 
-template<class DeviceType, int HALF_NEIGH, int GHOST, int TRI, int SIZE>
-void NPairKokkos<DeviceType,HALF_NEIGH,GHOST,TRI,SIZE>::build(NeighList *list_)
+template<class DeviceType, int HALF, int NEWTON, int GHOST, int TRI, int SIZE>
+void NPairKokkos<DeviceType,HALF,NEWTON,GHOST,TRI,SIZE>::build(NeighList *list_)
 {
   NeighListKokkos<DeviceType>* list = (NeighListKokkos<DeviceType>*) list_;
   const int nlocal = includegroup?atom->nfirst:atom->nlocal;
@@ -244,7 +243,7 @@ void NPairKokkos<DeviceType,HALF_NEIGH,GHOST,TRI,SIZE>::build(NeighList *list_)
 #endif
 
     if (GHOST) {
-      NPairKokkosBuildFunctorGhost<DeviceType,HALF_NEIGH> f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor);
+      NPairKokkosBuildFunctorGhost<DeviceType,HALF> f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor);
 #ifdef LMP_KOKKOS_GPU
       if (ExecutionSpaceFromDevice<DeviceType>::space == Device) {
         int team_size = atoms_per_bin*factor;
@@ -262,82 +261,42 @@ void NPairKokkos<DeviceType,HALF_NEIGH,GHOST,TRI,SIZE>::build(NeighList *list_)
       Kokkos::parallel_for(nall, f);
 #endif
     } else {
-      if (newton_pair) {
-        if (SIZE) {
-          NPairKokkosBuildFunctorSize<DeviceType,TRI?0:HALF_NEIGH,1,TRI> f(data,atoms_per_bin * 6 * sizeof(X_FLOAT) * factor);
+      if (SIZE) {
+        NPairKokkosBuildFunctorSize<DeviceType,TRI?0:HALF,NEWTON,TRI> f(data,atoms_per_bin * 6 * sizeof(X_FLOAT) * factor);
 #ifdef LMP_KOKKOS_GPU
-          if (ExecutionSpaceFromDevice<DeviceType>::space == Device) {
-            int team_size = atoms_per_bin*factor;
-            int team_size_max = Kokkos::TeamPolicy<DeviceType>(team_size,Kokkos::AUTO).team_size_max(f,Kokkos::ParallelForTag());
-            if (team_size <= team_size_max) {
-              Kokkos::TeamPolicy<DeviceType> config((mbins+factor-1)/factor,team_size);
-              Kokkos::parallel_for(config, f);
-            } else { // fall back to flat method
-              f.sharedsize = 0;
-              Kokkos::parallel_for(nall, f);
-            }
-          } else
+        if (ExecutionSpaceFromDevice<DeviceType>::space == Device) {
+          int team_size = atoms_per_bin*factor;
+          int team_size_max = Kokkos::TeamPolicy<DeviceType>(team_size,Kokkos::AUTO).team_size_max(f,Kokkos::ParallelForTag());
+          if (team_size <= team_size_max) {
+            Kokkos::TeamPolicy<DeviceType> config((mbins+factor-1)/factor,team_size);
+            Kokkos::parallel_for(config, f);
+          } else { // fall back to flat method
+            f.sharedsize = 0;
             Kokkos::parallel_for(nall, f);
-#else
+          }
+        } else
           Kokkos::parallel_for(nall, f);
-#endif
-        } else {
-          NPairKokkosBuildFunctor<DeviceType,TRI?0:HALF_NEIGH,1,TRI> f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor);
-#ifdef LMP_KOKKOS_GPU
-          if (ExecutionSpaceFromDevice<DeviceType>::space == Device) {
-            int team_size = atoms_per_bin*factor;
-            int team_size_max = Kokkos::TeamPolicy<DeviceType>(team_size,Kokkos::AUTO).team_size_max(f,Kokkos::ParallelForTag());
-            if (team_size <= team_size_max) {
-              Kokkos::TeamPolicy<DeviceType> config((mbins+factor-1)/factor,team_size);
-              Kokkos::parallel_for(config, f);
-            } else { // fall back to flat method
-              f.sharedsize = 0;
-              Kokkos::parallel_for(nall, f);
-            }
-          } else
-            Kokkos::parallel_for(nall, f);
 #else
-          Kokkos::parallel_for(nall, f);
+        Kokkos::parallel_for(nall, f);
 #endif
-        }
       } else {
-        if (SIZE) {
-          NPairKokkosBuildFunctorSize<DeviceType,HALF_NEIGH,0,0> f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor);
+        NPairKokkosBuildFunctor<DeviceType,TRI?0:HALF,NEWTON,TRI> f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor);
 #ifdef LMP_KOKKOS_GPU
-          if (ExecutionSpaceFromDevice<DeviceType>::space == Device) {
-            int team_size = atoms_per_bin*factor;
-            int team_size_max = Kokkos::TeamPolicy<DeviceType>(team_size,Kokkos::AUTO).team_size_max(f,Kokkos::ParallelForTag());
-            if (team_size <= team_size_max) {
-              Kokkos::TeamPolicy<DeviceType> config((mbins+factor-1)/factor,team_size);
-              Kokkos::parallel_for(config, f);
-            } else { // fall back to flat method
-              f.sharedsize = 0;
-              Kokkos::parallel_for(nall, f);
-            }
-          } else
+        if (ExecutionSpaceFromDevice<DeviceType>::space == Device) {
+          int team_size = atoms_per_bin*factor;
+          int team_size_max = Kokkos::TeamPolicy<DeviceType>(team_size,Kokkos::AUTO).team_size_max(f,Kokkos::ParallelForTag());
+          if (team_size <= team_size_max) {
+            Kokkos::TeamPolicy<DeviceType> config((mbins+factor-1)/factor,team_size);
+            Kokkos::parallel_for(config, f);
+          } else { // fall back to flat method
+            f.sharedsize = 0;
             Kokkos::parallel_for(nall, f);
-#else
+          }
+        } else
           Kokkos::parallel_for(nall, f);
-#endif
-        } else {
-          NPairKokkosBuildFunctor<DeviceType,HALF_NEIGH,0,0> f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor);
-#ifdef LMP_KOKKOS_GPU
-          if (ExecutionSpaceFromDevice<DeviceType>::space == Device) {
-            int team_size = atoms_per_bin*factor;
-            int team_size_max = Kokkos::TeamPolicy<DeviceType>(team_size,Kokkos::AUTO).team_size_max(f,Kokkos::ParallelForTag());
-            if (team_size <= team_size_max) {
-              Kokkos::TeamPolicy<DeviceType> config((mbins+factor-1)/factor,team_size);
-              Kokkos::parallel_for(config, f);
-            } else { // fall back to flat method
-              f.sharedsize = 0;
-              Kokkos::parallel_for(nall, f);
-            }
-          } else
-            Kokkos::parallel_for(nall, f);
 #else
-          Kokkos::parallel_for(nall, f);
+        Kokkos::parallel_for(nall, f);
 #endif
-        }
       }
     }
     Kokkos::deep_copy(h_scalars, d_scalars);
@@ -1402,20 +1361,30 @@ void NeighborKokkosExecute<DeviceType>::build_ItemSizeGPU(typename Kokkos::TeamP
 }
 
 namespace LAMMPS_NS {
-template class NPairKokkos<LMPDeviceType,0,0,0,0>;
-template class NPairKokkos<LMPDeviceType,0,1,0,0>;
-template class NPairKokkos<LMPDeviceType,1,0,0,0>;
-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>;
+template class NPairKokkos<LMPDeviceType,0,0,0,0,0>;
+template class NPairKokkos<LMPDeviceType,0,0,1,0,0>;
+template class NPairKokkos<LMPDeviceType,1,1,0,0,0>;
+template class NPairKokkos<LMPDeviceType,1,0,0,0,0>;
+template class NPairKokkos<LMPDeviceType,1,1,1,0,0>;
+template class NPairKokkos<LMPDeviceType,1,0,1,0,0>;
+template class NPairKokkos<LMPDeviceType,1,1,0,1,0>;
+template class NPairKokkos<LMPDeviceType,1,0,0,1,0>;
+template class NPairKokkos<LMPDeviceType,1,1,0,0,1>;
+template class NPairKokkos<LMPDeviceType,1,0,0,0,1>;
+template class NPairKokkos<LMPDeviceType,1,1,0,1,1>;
+template class NPairKokkos<LMPDeviceType,1,0,0,1,1>;
 #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>;
-template class NPairKokkos<LMPHostType,1,1,0,0>;
-template class NPairKokkos<LMPHostType,1,0,1,0>;
-template class NPairKokkos<LMPHostType,1,0,0,1>;
-template class NPairKokkos<LMPHostType,1,0,1,1>;
+template class NPairKokkos<LMPHostType,0,0,0,0,0>;
+template class NPairKokkos<LMPHostType,0,0,1,0,0>;
+template class NPairKokkos<LMPHostType,1,1,0,0,0>;
+template class NPairKokkos<LMPHostType,1,0,0,0,0>;
+template class NPairKokkos<LMPHostType,1,1,1,0,0>;
+template class NPairKokkos<LMPHostType,1,0,1,0,0>;
+template class NPairKokkos<LMPHostType,1,1,0,1,0>;
+template class NPairKokkos<LMPHostType,1,0,0,1,0>;
+template class NPairKokkos<LMPHostType,1,1,0,0,1>;
+template class NPairKokkos<LMPHostType,1,0,0,0,1>;
+template class NPairKokkos<LMPHostType,1,1,0,1,1>;
+template class NPairKokkos<LMPHostType,1,0,0,1,1>;
 #endif
 }
diff --git a/src/KOKKOS/npair_kokkos.h b/src/KOKKOS/npair_kokkos.h
index 16b77648b4..2826670ab6 100644
--- a/src/KOKKOS/npair_kokkos.h
+++ b/src/KOKKOS/npair_kokkos.h
@@ -13,75 +13,125 @@
 
 #ifdef NPAIR_CLASS
 // clang-format off
-typedef NPairKokkos<LMPHostType,0,0,0,0> NPairKokkosFullBinHost;
+typedef NPairKokkos<LMPHostType,0,0,0,0,0> NPairKokkosFullBinHost;
 NPairStyle(full/bin/kk/host,
            NPairKokkosFullBinHost,
-           NP_FULL | NP_BIN | NP_KOKKOS_HOST | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI);
+           NP_BIN | NP_KOKKOS_HOST | NP_FULL | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI);
 
-typedef NPairKokkos<LMPDeviceType,0,0,0,0> NPairKokkosFullBinDevice;
+typedef NPairKokkos<LMPDeviceType,0,0,0,0,0> NPairKokkosFullBinDevice;
 NPairStyle(full/bin/kk/device,
            NPairKokkosFullBinDevice,
-           NP_FULL | NP_BIN | NP_KOKKOS_DEVICE | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI);
+           NP_BIN | NP_KOKKOS_DEVICE | NP_FULL | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI);
 
-typedef NPairKokkos<LMPHostType,0,1,0,0> NPairKokkosFullBinGhostHost;
+typedef NPairKokkos<LMPHostType,0,0,1,0,0> NPairKokkosFullBinGhostHost;
 NPairStyle(full/bin/ghost/kk/host,
            NPairKokkosFullBinGhostHost,
-           NP_FULL | NP_BIN | NP_KOKKOS_HOST | NP_NEWTON | NP_NEWTOFF | NP_GHOST | NP_ORTHO | NP_TRI);
+           NP_BIN | NP_KOKKOS_HOST | NP_FULL | NP_NEWTON | NP_NEWTOFF | NP_GHOST | NP_ORTHO | NP_TRI);
 
-typedef NPairKokkos<LMPDeviceType,0,1,0,0> NPairKokkosFullBinGhostDevice;
+typedef NPairKokkos<LMPDeviceType,0,0,1,0,0> NPairKokkosFullBinGhostDevice;
 NPairStyle(full/bin/ghost/kk/device,
            NPairKokkosFullBinGhostDevice,
-           NP_FULL | NP_BIN | NP_KOKKOS_DEVICE | NP_NEWTON | NP_NEWTOFF | NP_GHOST | NP_ORTHO | NP_TRI);
+           NP_BIN | NP_KOKKOS_DEVICE | NP_FULL | NP_NEWTON | NP_NEWTOFF | NP_GHOST | NP_ORTHO | NP_TRI);
 
-typedef NPairKokkos<LMPHostType,1,0,0,0> NPairKokkosHalfBinHost;
-NPairStyle(half/bin/kk/host,
-           NPairKokkosHalfBinHost,
-           NP_HALF | NP_BIN | NP_KOKKOS_HOST | NP_NEWTON | NP_NEWTOFF | NP_ORTHO);
+typedef NPairKokkos<LMPHostType,1,1,0,0,0> NPairKokkosHalfBinNewtonHost;
+NPairStyle(half/bin/newton/kk/host,
+           NPairKokkosHalfBinNewtonHost,
+           NP_BIN | NP_KOKKOS_HOST | NP_HALF | NP_NEWTON | NP_ORTHO);
 
-typedef NPairKokkos<LMPDeviceType,1,0,0,0> NPairKokkosHalfBinDevice;
-NPairStyle(half/bin/kk/device,
-           NPairKokkosHalfBinDevice,
-           NP_HALF | NP_BIN | NP_KOKKOS_DEVICE | NP_NEWTON | NP_NEWTOFF | NP_ORTHO);
+typedef NPairKokkos<LMPHostType,1,0,0,0,0> NPairKokkosHalfBinNewtoffHost;
+NPairStyle(half/bin/newtoff/kk/host,
+           NPairKokkosHalfBinNewtoffHost,
+           NP_BIN | NP_KOKKOS_HOST | NP_HALF | NP_NEWTOFF | NP_ORTHO);
 
-typedef NPairKokkos<LMPHostType,1,0,1,0> NPairKokkosHalfBinHostTri;
-NPairStyle(half/bin/kk/host,
-           NPairKokkosHalfBinHostTri,
-           NP_HALF | NP_BIN | NP_KOKKOS_HOST | NP_NEWTON | NP_NEWTOFF | NP_TRI);
+typedef NPairKokkos<LMPDeviceType,1,1,0,0,0> NPairKokkosHalfBinNewtonDevice;
+NPairStyle(half/bin/newton/kk/device,
+           NPairKokkosHalfBinNewtonDevice,
+           NP_KOKKOS_DEVICE | NP_HALF | NP_BIN | NP_NEWTON | NP_ORTHO);
 
-typedef NPairKokkos<LMPDeviceType,1,0,1,0> NPairKokkosHalfBinDeviceTri;
-NPairStyle(half/bin/kk/device,
-           NPairKokkosHalfBinDeviceTri,
-           NP_HALF | NP_BIN | NP_KOKKOS_DEVICE | NP_NEWTON | NP_NEWTOFF | NP_TRI);
+typedef NPairKokkos<LMPDeviceType,1,0,0,0,0> NPairKokkosHalfBinNewtoffDevice;
+NPairStyle(half/bin/newtoff/kk/device,
+           NPairKokkosHalfBinNewtoffDevice,
+           NP_KOKKOS_DEVICE | NP_HALF | NP_BIN | NP_NEWTOFF | NP_ORTHO);
 
-typedef NPairKokkos<LMPHostType,1,1,0,0> NPairKokkosHalfBinGhostHost;
-NPairStyle(half/bin/ghost/kk/host,
-           NPairKokkosHalfBinGhostHost,
-           NP_HALF | NP_BIN | NP_KOKKOS_HOST | NP_NEWTON | NP_NEWTOFF | NP_GHOST | NP_ORTHO | NP_TRI);
+typedef NPairKokkos<LMPHostType,1,1,0,1,0> NPairKokkosHalfBinNewtonTriHost;
+NPairStyle(half/bin/newton/kk/host,
+           NPairKokkosHalfBinNewtonTriHost,
+           NP_BIN | NP_KOKKOS_HOST | NP_HALF | NP_NEWTON | NP_TRI);
 
-typedef NPairKokkos<LMPDeviceType,1,1,0,0> NPairKokkosHalfBinGhostDevice;
-NPairStyle(half/bin/ghost/kk/device,
-           NPairKokkosHalfBinGhostDevice,
-           NP_HALF | NP_BIN | NP_KOKKOS_DEVICE | NP_NEWTON | NP_NEWTOFF | NP_GHOST | NP_ORTHO | NP_TRI);
+typedef NPairKokkos<LMPHostType,1,0,0,1,0> NPairKokkosHalfBinNewtoffTriHost;
+NPairStyle(half/bin/newtoff/kk/host,
+           NPairKokkosHalfBinNewtoffTriHost,
+           NP_BIN | NP_KOKKOS_HOST | NP_HALF | NP_NEWTOFF | NP_TRI);
 
-typedef NPairKokkos<LMPHostType,1,0,0,1> NPairKokkosHalfSizeBinHost;
-NPairStyle(half/size/bin/kk/host,
-           NPairKokkosHalfSizeBinHost,
-           NP_HALF | NP_SIZE | NP_BIN | NP_KOKKOS_HOST | NP_NEWTON | NP_NEWTOFF | NP_ORTHO);
+typedef NPairKokkos<LMPDeviceType,1,1,0,1,0> NPairKokkosHalfBinNewtonTriDevice;
+NPairStyle(half/bin/newton/kk/device,
+           NPairKokkosHalfBinNewtonTriDevice,
+           NP_KOKKOS_DEVICE | NP_HALF | NP_BIN | NP_NEWTON | NP_TRI);
 
-typedef NPairKokkos<LMPDeviceType,1,0,0,1> NPairKokkosHalfSizeBinDevice;
-NPairStyle(half/size/bin/kk/device,
-           NPairKokkosHalfSizeBinDevice,
-           NP_HALF | NP_SIZE | NP_BIN | NP_KOKKOS_DEVICE | NP_NEWTON | NP_NEWTOFF | NP_ORTHO);
+typedef NPairKokkos<LMPDeviceType,1,0,0,1,0> NPairKokkosHalfBinNewtoffTriDevice;
+NPairStyle(half/bin/newtoff/kk/device,
+           NPairKokkosHalfBinNewtoffTriDevice,
+           NP_KOKKOS_DEVICE | NP_HALF | NP_BIN | NP_NEWTOFF | NP_TRI);
 
-typedef NPairKokkos<LMPHostType,1,0,1,1> NPairKokkosHalfSizeBinHostTri;
-NPairStyle(half/size/bin/kk/host,
-           NPairKokkosHalfSizeBinHostTri,
-           NP_HALF | NP_SIZE | NP_BIN | NP_KOKKOS_HOST | NP_NEWTON | NP_NEWTOFF | NP_TRI);
+typedef NPairKokkos<LMPHostType,1,1,1,0,0> NPairKokkosHalfBinNewtonGhostHost;
+NPairStyle(half/bin/newton/ghost/kk/host,
+           NPairKokkosHalfBinNewtonGhostHost,
+           NP_BIN | NP_KOKKOS_HOST | NP_HALF | NP_NEWTON | NP_GHOST | NP_ORTHO | NP_TRI);
 
-typedef NPairKokkos<LMPDeviceType,1,0,1,1> NPairKokkosHalfSizeBinDeviceTri;
-NPairStyle(half/size/bin/kk/device,
-           NPairKokkosHalfSizeBinDeviceTri,
-           NP_HALF | NP_SIZE | NP_BIN | NP_KOKKOS_DEVICE | NP_NEWTON | NP_NEWTOFF | NP_TRI);
+typedef NPairKokkos<LMPHostType,1,0,1,0,0> NPairKokkosHalfBinNewtoffGhostHost;
+NPairStyle(half/bin/newtoff/ghost/kk/host,
+           NPairKokkosHalfBinNewtoffGhostHost,
+           NP_BIN | NP_KOKKOS_HOST | NP_HALF | NP_NEWTOFF | NP_GHOST | NP_ORTHO | NP_TRI);
+
+typedef NPairKokkos<LMPDeviceType,1,1,1,0,0> NPairKokkosHalfBinNewtonGhostDevice;
+NPairStyle(half/bin/newton/ghost/kk/device,
+           NPairKokkosHalfBinNewtonGhostDevice,
+           NP_KOKKOS_DEVICE | NP_HALF | NP_BIN | NP_NEWTON | NP_GHOST | NP_ORTHO | NP_TRI);
+
+typedef NPairKokkos<LMPDeviceType,1,0,1,0,0> NPairKokkosHalfBinNewtoffGhostDevice;
+NPairStyle(half/bin/newtoff/ghost/kk/device,
+           NPairKokkosHalfBinNewtoffGhostDevice,
+           NP_KOKKOS_DEVICE | NP_HALF | NP_BIN | NP_NEWTOFF | NP_GHOST | NP_ORTHO | NP_TRI);
+
+typedef NPairKokkos<LMPHostType,1,1,0,0,1> NPairKokkosHalfBinNewtonSizeHost;
+NPairStyle(half/bin/newton/size/kk/host,
+           NPairKokkosHalfBinNewtonSizeHost,
+           NP_BIN | NP_KOKKOS_HOST | NP_HALF | NP_NEWTON | NP_SIZE | NP_ORTHO);
+
+typedef NPairKokkos<LMPHostType,1,0,0,0,1> NPairKokkosHalfBinNewtoffSizeHost;
+NPairStyle(half/bin/newtoff/size/kk/host,
+           NPairKokkosHalfBinNewtoffSizeHost,
+           NP_BIN | NP_KOKKOS_HOST | NP_HALF | NP_NEWTOFF | NP_SIZE | NP_ORTHO);
+
+typedef NPairKokkos<LMPDeviceType,1,1,0,0,1> NPairKokkosHalfBinNewtonSizeDevice;
+NPairStyle(half/bin/newton/size/kk/device,
+           NPairKokkosHalfBinNewtonSizeDevice,
+           NP_KOKKOS_DEVICE | NP_HALF | NP_BIN | NP_NEWTON | NP_SIZE | NP_ORTHO);
+
+typedef NPairKokkos<LMPDeviceType,1,0,0,0,1> NPairKokkosHalfBinNewtoffSizeDevice;
+NPairStyle(half/bin/newtoff/size/kk/device,
+           NPairKokkosHalfBinNewtoffSizeDevice,
+           NP_KOKKOS_DEVICE | NP_HALF | NP_BIN | NP_NEWTOFF | NP_SIZE | NP_ORTHO);
+
+typedef NPairKokkos<LMPHostType,1,1,0,1,1> NPairKokkosHalfBinNewtonSizeTriHost;
+NPairStyle(half/bin/newton/size/kk/host,
+           NPairKokkosHalfBinNewtonSizeTriHost,
+           NP_BIN | NP_KOKKOS_HOST | NP_HALF | NP_NEWTON | NP_SIZE | NP_TRI);
+
+typedef NPairKokkos<LMPHostType,1,0,0,1,1> NPairKokkosHalfBinNewtoffSizeTriHost;
+NPairStyle(half/bin/newtoff/size/kk/host,
+           NPairKokkosHalfBinNewtoffSizeTriHost,
+           NP_BIN | NP_KOKKOS_HOST | NP_HALF | NP_NEWTOFF | NP_SIZE | NP_TRI);
+
+typedef NPairKokkos<LMPDeviceType,1,1,0,1,1> NPairKokkosHalfBinNewtonSizeTriDevice;
+NPairStyle(half/bin/newton/size/kk/device,
+           NPairKokkosHalfBinNewtonSizeTriDevice,
+           NP_KOKKOS_DEVICE | NP_HALF | NP_BIN | NP_NEWTON | NP_SIZE | NP_TRI);
+
+typedef NPairKokkos<LMPDeviceType,1,0,0,1,1> NPairKokkosHalfBinNewtoffSizeTriDevice;
+NPairStyle(half/bin/newtoff/size/kk/device,
+           NPairKokkosHalfBinNewtoffSizeTriDevice,
+           NP_KOKKOS_DEVICE | NP_HALF | NP_BIN | NP_NEWTOFF | NP_SIZE | NP_TRI);
 // clang-format on
 #else
 
@@ -94,7 +144,7 @@ NPairStyle(half/size/bin/kk/device,
 
 namespace LAMMPS_NS {
 
-template<class DeviceType, int HALF_NEIGH, int GHOST, int TRI, int SIZE>
+template<class DeviceType, int HALF_NEIGH, int NEWTON, int GHOST, int TRI, int SIZE>
 class NPairKokkos : public NPair {
   typedef ArrayTypes<DeviceType> AT;
 
@@ -379,7 +429,7 @@ class NeighborKokkosExecute
 
 };
 
-template<class DeviceType, int HALF_NEIGH, int GHOST_NEWTON, int TRI>
+template<class DeviceType, int HALF_NEIGH, int NEWTON, int TRI>
 struct NPairKokkosBuildFunctor {
   typedef DeviceType device_type;
 
@@ -392,19 +442,19 @@ struct NPairKokkosBuildFunctor {
 
   KOKKOS_INLINE_FUNCTION
   void operator() (const int & i) const {
-    c.template build_Item<HALF_NEIGH,GHOST_NEWTON,TRI>(i);
+    c.template build_Item<HALF_NEIGH,NEWTON,TRI>(i);
   }
 #ifdef LMP_KOKKOS_GPU
   LAMMPS_DEVICE_FUNCTION inline
   void operator() (typename Kokkos::TeamPolicy<DeviceType>::member_type dev) const {
-    c.template build_ItemGPU<HALF_NEIGH,GHOST_NEWTON,TRI>(dev, sharedsize);
+    c.template build_ItemGPU<HALF_NEIGH,NEWTON,TRI>(dev, sharedsize);
   }
   size_t team_shmem_size(const int team_size) const { (void) team_size; return sharedsize; }
 #endif
 };
 
-template<int HALF_NEIGH, int GHOST_NEWTON, int TRI>
-struct NPairKokkosBuildFunctor<LMPHostType,HALF_NEIGH,GHOST_NEWTON,TRI> {
+template<int HALF_NEIGH, int NEWTON, int TRI>
+struct NPairKokkosBuildFunctor<LMPHostType,HALF_NEIGH,NEWTON,TRI> {
   typedef LMPHostType device_type;
 
   const NeighborKokkosExecute<LMPHostType> c;
@@ -416,7 +466,7 @@ struct NPairKokkosBuildFunctor<LMPHostType,HALF_NEIGH,GHOST_NEWTON,TRI> {
 
   KOKKOS_INLINE_FUNCTION
   void operator() (const int & i) const {
-    c.template build_Item<HALF_NEIGH,GHOST_NEWTON,TRI>(i);
+    c.template build_Item<HALF_NEIGH,NEWTON,TRI>(i);
   }
 
   void operator() (typename Kokkos::TeamPolicy<LMPHostType>::member_type /*dev*/) const {} // Should error out
@@ -466,7 +516,7 @@ struct NPairKokkosBuildFunctorGhost<LMPHostType,HALF_NEIGH> {
   void operator() (typename Kokkos::TeamPolicy<LMPHostType>::member_type /*dev*/) const {} // Should error out
 };
 
-template <class DeviceType, int HALF_NEIGH, int GHOST_NEWTON, int TRI>
+template <class DeviceType, int HALF_NEIGH, int NEWTON, int TRI>
 struct NPairKokkosBuildFunctorSize {
   typedef DeviceType device_type;
 
@@ -478,20 +528,20 @@ struct NPairKokkosBuildFunctorSize {
 
   KOKKOS_INLINE_FUNCTION
   void operator() (const int & i) const {
-    c.template build_ItemSize<HALF_NEIGH,GHOST_NEWTON,TRI>(i);
+    c.template build_ItemSize<HALF_NEIGH,NEWTON,TRI>(i);
   }
 
 #ifdef LMP_KOKKOS_GPU
   LAMMPS_DEVICE_FUNCTION inline
   void operator() (typename Kokkos::TeamPolicy<DeviceType>::member_type dev) const {
-    c.template build_ItemSizeGPU<HALF_NEIGH,GHOST_NEWTON,TRI>(dev, sharedsize);
+    c.template build_ItemSizeGPU<HALF_NEIGH,NEWTON,TRI>(dev, sharedsize);
   }
   size_t team_shmem_size(const int team_size) const { (void) team_size; return sharedsize; }
 #endif
 };
 
-template <int HALF_NEIGH, int GHOST_NEWTON, int TRI>
-struct NPairKokkosBuildFunctorSize<LMPHostType,HALF_NEIGH,GHOST_NEWTON,TRI> {
+template <int HALF_NEIGH, int NEWTON, int TRI>
+struct NPairKokkosBuildFunctorSize<LMPHostType,HALF_NEIGH,NEWTON,TRI> {
   typedef LMPHostType device_type;
 
   const NeighborKokkosExecute<LMPHostType> c;
@@ -502,7 +552,7 @@ struct NPairKokkosBuildFunctorSize<LMPHostType,HALF_NEIGH,GHOST_NEWTON,TRI> {
 
   KOKKOS_INLINE_FUNCTION
   void operator() (const int & i) const {
-    c.template build_ItemSize<HALF_NEIGH,GHOST_NEWTON,TRI>(i);
+    c.template build_ItemSize<HALF_NEIGH,NEWTON,TRI>(i);
   }
 
   void operator() (typename Kokkos::TeamPolicy<LMPHostType>::member_type /*dev*/) const {} // Should error out

From bc665722757da39f13c9383de7d860ed7d23041a Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Fri, 27 Jan 2023 11:28:17 -0700
Subject: [PATCH 296/488] Fix out of bounds access in pair_vashishta_kokkos
 with skip list

---
 src/KOKKOS/pair_sw_kokkos.cpp        |  2 +-
 src/KOKKOS/pair_vashishta_kokkos.cpp | 61 ++++++++++++++--------------
 2 files changed, 31 insertions(+), 32 deletions(-)

diff --git a/src/KOKKOS/pair_sw_kokkos.cpp b/src/KOKKOS/pair_sw_kokkos.cpp
index cae0aea0e8..fd7b338f1e 100644
--- a/src/KOKKOS/pair_sw_kokkos.cpp
+++ b/src/KOKKOS/pair_sw_kokkos.cpp
@@ -47,7 +47,6 @@ PairSWKokkos<DeviceType>::PairSWKokkos(LAMMPS *lmp) : PairSW(lmp)
 {
   respa_enable = 0;
 
-
   kokkosable = 1;
   atomKK = (AtomKokkos *) atom;
   execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
@@ -138,6 +137,7 @@ void PairSWKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   }
   if ((int)d_numneigh_short.extent(0) < ignum)
     d_numneigh_short = Kokkos::View<int*,DeviceType>("SW::numneighs_short",ignum*1.2);
+
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagPairSWComputeShortNeigh>(0,inum), *this);
 
   // loop over neighbor list of my atoms
diff --git a/src/KOKKOS/pair_vashishta_kokkos.cpp b/src/KOKKOS/pair_vashishta_kokkos.cpp
index 432cfbcf20..05b8c75bff 100644
--- a/src/KOKKOS/pair_vashishta_kokkos.cpp
+++ b/src/KOKKOS/pair_vashishta_kokkos.cpp
@@ -117,24 +117,23 @@ void PairVashishtaKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   EV_FLOAT ev;
   EV_FLOAT ev_all;
 
+  // build short neighbor list
+
   int max_neighs = d_neighbors.extent(1);
 
-  if (((int)d_neighbors_short_2body.extent(1) != max_neighs) ||
-     ((int)d_neighbors_short_2body.extent(0) != ignum)) {
-    d_neighbors_short_2body = Kokkos::View<int**,DeviceType>("Vashishta::neighbors_short_2body",ignum,max_neighs);
-  }
-  if ((int)d_numneigh_short_2body.extent(0)!=ignum) {
-    d_numneigh_short_2body = Kokkos::View<int*,DeviceType>("Vashishta::numneighs_short_2body",ignum);
+  if (((int)d_neighbors_short_2body.extent(1) < max_neighs) ||
+     ((int)d_neighbors_short_2body.extent(0) < ignum)) {
+    d_neighbors_short_2body = Kokkos::View<int**,DeviceType>("Vashishta::neighbors_short_2body",ignum*1.2,max_neighs);
   }
+  if ((int)d_numneigh_short_2body.extent(0) < ignum)
+    d_numneigh_short_2body = Kokkos::View<int*,DeviceType>("Vashishta::numneighs_short_2body",ignum*1.2);
 
-  if (((int)d_neighbors_short_3body.extent(1) != max_neighs) ||
-     ((int)d_neighbors_short_3body.extent(0) != ignum)) {
-    d_neighbors_short_3body = Kokkos::View<int**,DeviceType>("Vashishta::neighbors_short_3body",ignum,max_neighs);
-  }
-
-  if ((int)d_numneigh_short_3body.extent(0)!=ignum) {
-    d_numneigh_short_3body = Kokkos::View<int*,DeviceType>("Vashishta::numneighs_short_3body",ignum);
+  if (((int)d_neighbors_short_3body.extent(1) < max_neighs) ||
+     ((int)d_neighbors_short_3body.extent(0) < ignum)) {
+    d_neighbors_short_3body = Kokkos::View<int**,DeviceType>("Vashishta::neighbors_short_3body",ignum*1.2,max_neighs);
   }
+  if ((int)d_numneigh_short_3body.extent(0) < ignum)
+    d_numneigh_short_3body = Kokkos::View<int*,DeviceType>("Vashishta::numneighs_short_3body",ignum*1.2);
 
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagPairVashishtaComputeShortNeigh>(0,neighflag==FULL?ignum:inum), *this);
 
@@ -217,17 +216,17 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeShortNei
       const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
 
       if (rsq < d_params[ijparam].cutsq) {
-        d_neighbors_short_2body(i,inside_2body) = j;
+        d_neighbors_short_2body(ii,inside_2body) = j;
         inside_2body++;
       }
 
       if (rsq < d_params[ijparam].cutsq2) {
-        d_neighbors_short_3body(i,inside_3body) = j;
+        d_neighbors_short_3body(ii,inside_3body) = j;
         inside_3body++;
       }
     }
-    d_numneigh_short_2body(i) = inside_2body;
-    d_numneigh_short_3body(i) = inside_3body;
+    d_numneigh_short_2body(ii) = inside_2body;
+    d_numneigh_short_3body(ii) = inside_3body;
 }
 
 template<class DeviceType>
@@ -252,14 +251,14 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeHalf<NEI
 
   // two-body interactions, skip half of them
 
-  const int jnum = d_numneigh_short_2body[i];
+  const int jnum = d_numneigh_short_2body[ii];
 
   F_FLOAT fxtmpi = 0.0;
   F_FLOAT fytmpi = 0.0;
   F_FLOAT fztmpi = 0.0;
 
   for (int jj = 0; jj < jnum; jj++) {
-    int j = d_neighbors_short_2body(i,jj);
+    int j = d_neighbors_short_2body(ii,jj);
     j &= NEIGHMASK;
     const tagint jtag = tag[j];
 
@@ -297,10 +296,10 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeHalf<NEI
     }
   }
 
-  const int jnumm1 = d_numneigh_short_3body[i];
+  const int jnumm1 = d_numneigh_short_3body[ii];
 
   for (int jj = 0; jj < jnumm1-1; jj++) {
-    int j = d_neighbors_short_3body(i,jj);
+    int j = d_neighbors_short_3body(ii,jj);
     j &= NEIGHMASK;
     const int jtype = d_map[type[j]];
     const int ijparam = d_elem3param(itype,jtype,jtype);
@@ -314,7 +313,7 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeHalf<NEI
     F_FLOAT fztmpj = 0.0;
 
     for (int kk = jj+1; kk < jnumm1; kk++) {
-      int k = d_neighbors_short_3body(i,kk);
+      int k = d_neighbors_short_3body(ii,kk);
       k &= NEIGHMASK;
       const int ktype = d_map[type[k]];
       const int ikparam = d_elem3param(itype,ktype,ktype);
@@ -382,14 +381,14 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeFullA<NE
 
   // two-body interactions
 
-  const int jnum = d_numneigh_short_2body[i];
+  const int jnum = d_numneigh_short_2body[ii];
 
   F_FLOAT fxtmpi = 0.0;
   F_FLOAT fytmpi = 0.0;
   F_FLOAT fztmpi = 0.0;
 
   for (int jj = 0; jj < jnum; jj++) {
-    int j = d_neighbors_short_2body(i,jj);
+    int j = d_neighbors_short_2body(ii,jj);
     j &= NEIGHMASK;
 
     const int jtype = d_map[type[j]];
@@ -413,10 +412,10 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeFullA<NE
     }
   }
 
-  const int jnumm1 = d_numneigh_short_3body[i];
+  const int jnumm1 = d_numneigh_short_3body[ii];
 
   for (int jj = 0; jj < jnumm1-1; jj++) {
-    int j = d_neighbors_short_3body(i,jj);
+    int j = d_neighbors_short_3body(ii,jj);
     j &= NEIGHMASK;
     const int jtype = d_map[type[j]];
     const int ijparam = d_elem3param(itype,jtype,jtype);
@@ -426,7 +425,7 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeFullA<NE
     const F_FLOAT rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
 
     for (int kk = jj+1; kk < jnumm1; kk++) {
-      int k = d_neighbors_short_3body(i,kk);
+      int k = d_neighbors_short_3body(ii,kk);
       k &= NEIGHMASK;
       const int ktype = d_map[type[k]];
       const int ikparam = d_elem3param(itype,ktype,ktype);
@@ -481,14 +480,14 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeFullB<NE
   const X_FLOAT ytmpi = x(i,1);
   const X_FLOAT ztmpi = x(i,2);
 
-  const int jnum = d_numneigh_short_3body[i];
+  const int jnum = d_numneigh_short_3body[ii];
 
   F_FLOAT fxtmpi = 0.0;
   F_FLOAT fytmpi = 0.0;
   F_FLOAT fztmpi = 0.0;
 
   for (int jj = 0; jj < jnum; jj++) {
-    int j = d_neighbors_short_3body(i,jj);
+    int j = d_neighbors_short_3body(ii,jj);
     j &= NEIGHMASK;
     if (j >= nlocal) continue;
     const int jtype = d_map[type[j]];
@@ -502,10 +501,10 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeFullB<NE
     delr1[2] = ztmpi - ztmpj;
     const F_FLOAT rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
 
-    const int j_jnum = d_numneigh_short_3body[j];
+    const int j_jnum = d_numneigh_short_3body[jj];
 
     for (int kk = 0; kk < j_jnum; kk++) {
-      int k = d_neighbors_short_3body(j,kk);
+      int k = d_neighbors_short_3body(jj,kk);
       k &= NEIGHMASK;
       if (k == i) continue;
       const int ktype = d_map[type[k]];

From 979119a29b1a548e2a5d972efb33abfc181f5827 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 31 Jan 2023 20:18:38 -0500
Subject: [PATCH 297/488] backport fixes to KOKKOS and REAXFF from PR #3621

---
 src/KOKKOS/fix_qeq_reaxff_kokkos.cpp     |  2 -
 src/KOKKOS/pair_lj_cut_kokkos.cpp        |  1 +
 src/KOKKOS/pair_reaxff_kokkos.cpp        | 22 +++++-----
 src/OPENMP/pair_reaxff_omp.cpp           |  2 +-
 src/OPENMP/reaxff_bonds_omp.cpp          |  1 +
 src/OPENMP/reaxff_forces_omp.cpp         |  3 ++
 src/OPENMP/reaxff_hydrogen_bonds_omp.cpp |  6 +--
 src/REAXFF/pair_reaxff.cpp               | 23 ++++-------
 src/REAXFF/reaxff_allocate.cpp           | 51 ++++++++++++------------
 src/REAXFF/reaxff_api.h                  |  2 +-
 src/REAXFF/reaxff_bonds.cpp              |  1 +
 src/REAXFF/reaxff_hydrogen_bonds.cpp     |  9 +++--
 src/REAXFF/reaxff_init_md.cpp            |  3 +-
 src/REAXFF/reaxff_list.cpp               | 24 +++++------
 src/REAXFF/reaxff_lookup.cpp             | 36 ++++++++---------
 src/REAXFF/reaxff_nonbonded.cpp          |  8 ++--
 src/REAXFF/reaxff_tool_box.cpp           | 11 +----
 src/pair_hybrid.cpp                      | 13 +++---
 18 files changed, 104 insertions(+), 114 deletions(-)

diff --git a/src/KOKKOS/fix_qeq_reaxff_kokkos.cpp b/src/KOKKOS/fix_qeq_reaxff_kokkos.cpp
index 43fd832700..6c43a9018a 100644
--- a/src/KOKKOS/fix_qeq_reaxff_kokkos.cpp
+++ b/src/KOKKOS/fix_qeq_reaxff_kokkos.cpp
@@ -175,8 +175,6 @@ void FixQEqReaxFFKokkos<DeviceType>::init_hist()
 template<class DeviceType>
 void FixQEqReaxFFKokkos<DeviceType>::setup_pre_force(int vflag)
 {
-  //neighbor->build_one(list);
-
   pre_force(vflag);
 }
 
diff --git a/src/KOKKOS/pair_lj_cut_kokkos.cpp b/src/KOKKOS/pair_lj_cut_kokkos.cpp
index 753fd07011..08ccbf6a46 100644
--- a/src/KOKKOS/pair_lj_cut_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_cut_kokkos.cpp
@@ -133,6 +133,7 @@ void PairLJCutKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 
   if (vflag_fdotr) pair_virial_fdotr_compute(this);
 
+  copymode = 0;
 }
 
 template<class DeviceType>
diff --git a/src/KOKKOS/pair_reaxff_kokkos.cpp b/src/KOKKOS/pair_reaxff_kokkos.cpp
index 29d5d611a6..05cc67a6ef 100644
--- a/src/KOKKOS/pair_reaxff_kokkos.cpp
+++ b/src/KOKKOS/pair_reaxff_kokkos.cpp
@@ -95,6 +95,8 @@ PairReaxFFKokkos<DeviceType>::~PairReaxFFKokkos()
 {
   if (copymode) return;
 
+  DeAllocate_System(api->system);
+
   memoryKK->destroy_kokkos(k_eatom,eatom);
   memoryKK->destroy_kokkos(k_vatom,vatom);
 
@@ -184,6 +186,8 @@ void PairReaxFFKokkos<DeviceType>::init_style()
   if (neighflag == FULL)
     error->all(FLERR,"Must use half neighbor list with pair style reaxff/kk");
 
+  need_dup = lmp->kokkos->need_dup<DeviceType>();
+
   allocate();
   setup();
   init_md();
@@ -577,17 +581,17 @@ void PairReaxFFKokkos<DeviceType>::Deallocate_Lookup_Tables()
     for (j = i; j <= ntypes; ++j) {
       if (map[i] == -1) continue;
       if (LR[i][j].n) {
-        sfree(api->control->error_ptr, LR[i][j].y, "LR[i,j].y");
-        sfree(api->control->error_ptr, LR[i][j].H, "LR[i,j].H");
-        sfree(api->control->error_ptr, LR[i][j].vdW, "LR[i,j].vdW");
-        sfree(api->control->error_ptr, LR[i][j].CEvd, "LR[i,j].CEvd");
-        sfree(api->control->error_ptr, LR[i][j].ele, "LR[i,j].ele");
-        sfree(api->control->error_ptr, LR[i][j].CEclmb, "LR[i,j].CEclmb");
+        sfree(LR[i][j].y);
+        sfree(LR[i][j].H);
+        sfree(LR[i][j].vdW);
+        sfree(LR[i][j].CEvd);
+        sfree(LR[i][j].ele);
+        sfree(LR[i][j].CEclmb);
       }
     }
-    sfree(api->control->error_ptr, LR[i], "LR[i]");
+    sfree(LR[i]);
   }
-  sfree(api->control->error_ptr, LR, "LR");
+  sfree(LR);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -738,8 +742,6 @@ void PairReaxFFKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
     }
   }
 
-  need_dup = lmp->kokkos->need_dup<DeviceType>();
-
   // allocate duplicated memory
   if (need_dup) {
     dup_f            = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(f);
diff --git a/src/OPENMP/pair_reaxff_omp.cpp b/src/OPENMP/pair_reaxff_omp.cpp
index f10f5885bd..833588b545 100644
--- a/src/OPENMP/pair_reaxff_omp.cpp
+++ b/src/OPENMP/pair_reaxff_omp.cpp
@@ -91,7 +91,7 @@ PairReaxFFOMP::~PairReaxFFOMP()
   if (setup_flag) {
     reax_list * bonds = api->lists+BONDS;
     for (int i=0; i<bonds->num_intrs; ++i)
-      sfree(error, bonds->select.bond_list[i].bo_data.CdboReduction, "CdboReduction");
+      sfree(bonds->select.bond_list[i].bo_data.CdboReduction);
   }
   memory->destroy(num_nbrs_offset);
 }
diff --git a/src/OPENMP/reaxff_bonds_omp.cpp b/src/OPENMP/reaxff_bonds_omp.cpp
index 41fb7a822a..234b17303f 100644
--- a/src/OPENMP/reaxff_bonds_omp.cpp
+++ b/src/OPENMP/reaxff_bonds_omp.cpp
@@ -99,6 +99,7 @@ namespace ReaxFF {
           /* set the pointers */
           type_i = system->my_atoms[i].type;
           type_j = system->my_atoms[j].type;
+          if ((type_i < 0) || (type_j < 0)) continue;
           sbp_i = &(system->reax_param.sbp[type_i]);
           sbp_j = &(system->reax_param.sbp[type_j]);
           twbp = &(system->reax_param.tbp[type_i][type_j]);
diff --git a/src/OPENMP/reaxff_forces_omp.cpp b/src/OPENMP/reaxff_forces_omp.cpp
index 3cb938213f..50157da594 100644
--- a/src/OPENMP/reaxff_forces_omp.cpp
+++ b/src/OPENMP/reaxff_forces_omp.cpp
@@ -265,6 +265,7 @@ namespace ReaxFF {
       for (int i = 0; i < system->N; ++i) {
         atom_i = &(system->my_atoms[i]);
         type_i  = atom_i->type;
+        if (type_i < 0) continue;
         sbp_i = &(system->reax_param.sbp[type_i]);
 
         start_i = Start_Index(i, far_nbrs);
@@ -276,6 +277,7 @@ namespace ReaxFF {
             int j = nbr_pj->nbr;
             atom_j = &(system->my_atoms[j]);
             type_j = atom_j->type;
+            if (type_j < 0) continue;
             sbp_j = &(system->reax_param.sbp[type_j]);
             twbp = &(system->reax_param.tbp[type_i][type_j]);
 
@@ -376,6 +378,7 @@ namespace ReaxFF {
         for (int i = 0; i < system->n; ++i) {
           atom_i = &(system->my_atoms[i]);
           type_i  = atom_i->type;
+          if (type_i < 0) continue;
           sbp_i = &(system->reax_param.sbp[type_i]);
           ihb = sbp_i->p_hbond;
 
diff --git a/src/OPENMP/reaxff_hydrogen_bonds_omp.cpp b/src/OPENMP/reaxff_hydrogen_bonds_omp.cpp
index e8db77389f..f18329108b 100644
--- a/src/OPENMP/reaxff_hydrogen_bonds_omp.cpp
+++ b/src/OPENMP/reaxff_hydrogen_bonds_omp.cpp
@@ -99,14 +99,14 @@ namespace ReaxFF {
       //  for (j = 0; j < system->n; ++j)
       for (j = ifrom; j < ito; ++j) {
         /* j has to be of type H */
-        if (system->reax_param.sbp[system->my_atoms[j].type].p_hbond == 1) {
+        type_j     = system->my_atoms[j].type;
+        if (type_j < 0) continue;
+        if (system->reax_param.sbp[type_j].p_hbond == 1) {
           /*set j's variables */
-          type_j     = system->my_atoms[j].type;
           start_j    = Start_Index(j, bonds);
           end_j      = End_Index(j, bonds);
           hb_start_j = Start_Index(system->my_atoms[j].Hindex, hbonds);
           hb_end_j   = End_Index(system->my_atoms[j].Hindex, hbonds);
-          if (type_j < 0) continue;
 
           top = 0;
           for (pi = start_j; pi < end_j; ++pi)  {
diff --git a/src/REAXFF/pair_reaxff.cpp b/src/REAXFF/pair_reaxff.cpp
index e78edea9a9..950b0cee21 100644
--- a/src/REAXFF/pair_reaxff.cpp
+++ b/src/REAXFF/pair_reaxff.cpp
@@ -109,9 +109,7 @@ PairReaxFF::PairReaxFF(LAMMPS *lmp) : Pair(lmp)
 
   setup_flag = 0;
   fixspecies_flag = 0;
-
   nmax = 0;
-
   list_blocking_flag = 0;
 }
 
@@ -129,8 +127,8 @@ PairReaxFF::~PairReaxFF()
     // deallocate reax data-structures
 
     if (api->control->tabulate) Deallocate_Lookup_Tables(api->system);
-
     if (api->control->hbond_cut > 0) Delete_List(api->lists+HBONDS);
+
     Delete_List(api->lists+BONDS);
     Delete_List(api->lists+THREE_BODIES);
     Delete_List(api->lists+FAR_NBRS);
@@ -152,17 +150,16 @@ PairReaxFF::~PairReaxFF()
     memory->destroy(cutsq);
     memory->destroy(cutghost);
 
-    delete [] chi;
-    delete [] eta;
-    delete [] gamma;
-    delete [] bcut_acks2;
+    delete[] chi;
+    delete[] eta;
+    delete[] gamma;
+    delete[] bcut_acks2;
   }
 
   memory->destroy(tmpid);
   memory->destroy(tmpbo);
 
-  delete [] pvector;
-
+  delete[] pvector;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -281,11 +278,6 @@ void PairReaxFF::coeff(int nargs, char **args)
   if (nargs != 3 + atom->ntypes)
     error->all(FLERR,"Incorrect args for pair coefficients");
 
-  // insure I,J args are * *
-
-  if (strcmp(args[0],"*") != 0 || strcmp(args[1],"*") != 0)
-    error->all(FLERR,"Incorrect args for pair coefficients");
-
   // read ffield file
 
   Read_Force_Field(args[2], &(api->system->reax_param), api->control, world);
@@ -535,7 +527,6 @@ void PairReaxFF::compute(int eflag, int vflag)
       }
     FindBond();
   }
-
 }
 
 /* ---------------------------------------------------------------------- */
@@ -659,7 +650,7 @@ int PairReaxFF::write_reax_lists()
     jlist = firstneigh[i];
     Set_Start_Index(i, num_nbrs, far_nbrs);
 
-    if (i < inum)
+    if (itr_i < inum)
       cutoff_sqr = SQR(api->control->nonb_cut);
     else
       cutoff_sqr = SQR(api->control->bond_cut);
diff --git a/src/REAXFF/reaxff_allocate.cpp b/src/REAXFF/reaxff_allocate.cpp
index 16b71d041c..cad86df9e8 100644
--- a/src/REAXFF/reaxff_allocate.cpp
+++ b/src/REAXFF/reaxff_allocate.cpp
@@ -66,7 +66,7 @@ namespace ReaxFF {
     auto memory = system->mem_ptr;
 
     // deallocate the atom list
-    sfree(error, system->my_atoms, "system->my_atoms");
+    sfree(system->my_atoms);
 
     // deallocate the ffield parameters storage
     memory->destroy(system->reax_param.gp.l);
@@ -87,36 +87,36 @@ namespace ReaxFF {
     auto error = control->error_ptr;
 
     /* bond order storage */
-    sfree(error, workspace->total_bond_order, "total_bo");
-    sfree(error, workspace->Deltap, "Deltap");
-    sfree(error, workspace->Deltap_boc, "Deltap_boc");
-    sfree(error, workspace->dDeltap_self, "dDeltap_self");
-    sfree(error, workspace->Delta, "Delta");
-    sfree(error, workspace->Delta_lp, "Delta_lp");
-    sfree(error, workspace->Delta_lp_temp, "Delta_lp_temp");
-    sfree(error, workspace->dDelta_lp, "dDelta_lp");
-    sfree(error, workspace->dDelta_lp_temp, "dDelta_lp_temp");
-    sfree(error, workspace->Delta_e, "Delta_e");
-    sfree(error, workspace->Delta_boc, "Delta_boc");
-    sfree(error, workspace->Delta_val, "Delta_val");
-    sfree(error, workspace->nlp, "nlp");
-    sfree(error, workspace->nlp_temp, "nlp_temp");
-    sfree(error, workspace->Clp, "Clp");
-    sfree(error, workspace->vlpex, "vlpex");
-    sfree(error, workspace->bond_mark, "bond_mark");
+    sfree(workspace->total_bond_order);
+    sfree(workspace->Deltap);
+    sfree(workspace->Deltap_boc);
+    sfree(workspace->dDeltap_self);
+    sfree(workspace->Delta);
+    sfree(workspace->Delta_lp);
+    sfree(workspace->Delta_lp_temp);
+    sfree(workspace->dDelta_lp);
+    sfree(workspace->dDelta_lp_temp);
+    sfree(workspace->Delta_e);
+    sfree(workspace->Delta_boc);
+    sfree(workspace->Delta_val);
+    sfree(workspace->nlp);
+    sfree(workspace->nlp_temp);
+    sfree(workspace->Clp);
+    sfree(workspace->vlpex);
+    sfree(workspace->bond_mark);
 
     /* force related storage */
-    sfree(error, workspace->f, "f");
-    sfree(error, workspace->CdDelta, "CdDelta");
+    sfree(workspace->f);
+    sfree(workspace->CdDelta);
 
     /* reductions */
 
     if (workspace->CdDeltaReduction)
-      sfree(error, workspace->CdDeltaReduction, "cddelta_reduce");
+      sfree(workspace->CdDeltaReduction);
     if (workspace->forceReduction)
-      sfree(error, workspace->forceReduction, "f_reduce");
+      sfree(workspace->forceReduction);
     if (workspace->valence_angle_atom_myoffset)
-      sfree(error, workspace->valence_angle_atom_myoffset, "valence_angle_atom_myoffset");
+      sfree(workspace->valence_angle_atom_myoffset);
   }
 
   void Allocate_Workspace(control_params *control, storage *workspace, int total_cap)
@@ -206,7 +206,7 @@ namespace ReaxFF {
 
     if (system->omp_active)
       for (i = 0; i < bonds->num_intrs; ++i)
-        sfree(system->error_ptr, bonds->select.bond_list[i].bo_data.CdboReduction, "CdboReduction");
+        sfree(bonds->select.bond_list[i].bo_data.CdboReduction);
 
     Delete_List(bonds);
     Make_List(system->total_cap, *total_bonds, TYP_BOND, bonds);
@@ -292,8 +292,7 @@ namespace ReaxFF {
         reax_list *bonds = (*lists)+BONDS;
 
         for (int i = 0; i < bonds->num_intrs; ++i) {
-          sfree(error, bonds->select.bond_list[i].bo_data.CdboReduction,
-                "CdboReduction");
+          sfree(bonds->select.bond_list[i].bo_data.CdboReduction);
 
           bonds->select.bond_list[i].bo_data.CdboReduction =
             (double*) smalloc(error, sizeof(double)*nthreads, "CdboReduction");
diff --git a/src/REAXFF/reaxff_api.h b/src/REAXFF/reaxff_api.h
index 52ee3df603..f07a80c538 100644
--- a/src/REAXFF/reaxff_api.h
+++ b/src/REAXFF/reaxff_api.h
@@ -142,7 +142,7 @@ extern void Reset_Workspace(reax_system *, storage *);
 
 extern void *scalloc(LAMMPS_NS::Error *, rc_bigint, rc_bigint, const std::string &);
 extern void *smalloc(LAMMPS_NS::Error *, rc_bigint, const std::string &);
-extern void sfree(LAMMPS_NS::Error *, void *, const std::string &);
+extern void sfree(void *);
 
 // torsion angles
 
diff --git a/src/REAXFF/reaxff_bonds.cpp b/src/REAXFF/reaxff_bonds.cpp
index cb28aaa1ca..c3e4b787c7 100644
--- a/src/REAXFF/reaxff_bonds.cpp
+++ b/src/REAXFF/reaxff_bonds.cpp
@@ -75,6 +75,7 @@ namespace ReaxFF {
         /* set the pointers */
         type_i = system->my_atoms[i].type;
         type_j = system->my_atoms[j].type;
+        if ((type_i < 0) || (type_j < 0)) continue;
         sbp_i = &(system->reax_param.sbp[type_i]);
         sbp_j = &(system->reax_param.sbp[type_j]);
         twbp = &(system->reax_param.tbp[type_i][type_j]);
diff --git a/src/REAXFF/reaxff_hydrogen_bonds.cpp b/src/REAXFF/reaxff_hydrogen_bonds.cpp
index 5c7629ffb7..74326231d3 100644
--- a/src/REAXFF/reaxff_hydrogen_bonds.cpp
+++ b/src/REAXFF/reaxff_hydrogen_bonds.cpp
@@ -60,14 +60,14 @@ namespace ReaxFF {
     hbonds = (*lists) + HBONDS;
     hbond_list = hbonds->select.hbond_list;
 
-    for (j = 0; j < system->n; ++j)
-      if (system->reax_param.sbp[system->my_atoms[j].type].p_hbond == 1) {
-        type_j     = system->my_atoms[j].type;
+    for (j = 0; j < system->n; ++j) {
+      type_j = system->my_atoms[j].type;
+      if (type_j < 0) continue;
+      if (system->reax_param.sbp[type_j].p_hbond == 1) {
         start_j    = Start_Index(j, bonds);
         end_j      = End_Index(j, bonds);
         hb_start_j = Start_Index(system->my_atoms[j].Hindex, hbonds);
         hb_end_j   = End_Index(system->my_atoms[j].Hindex, hbonds);
-        if (type_j < 0) continue;
 
         top = 0;
         for (pi = start_j; pi < end_j; ++pi)  {
@@ -156,5 +156,6 @@ namespace ReaxFF {
           }
         }
       }
+    }
   }
 }
diff --git a/src/REAXFF/reaxff_init_md.cpp b/src/REAXFF/reaxff_init_md.cpp
index 268af75358..2d0459691f 100644
--- a/src/REAXFF/reaxff_init_md.cpp
+++ b/src/REAXFF/reaxff_init_md.cpp
@@ -56,7 +56,8 @@ namespace ReaxFF {
     if (control->hbond_cut > 0)
       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)
+        if ((atom->type >= 0)
+            && (system->reax_param.sbp[atom->type].p_hbond == 1 && atom->type >= 0))
           atom->Hindex = system->numH++;
         else atom->Hindex = -1;
       }
diff --git a/src/REAXFF/reaxff_list.cpp b/src/REAXFF/reaxff_list.cpp
index 79d96bb9d9..0ff0852a04 100644
--- a/src/REAXFF/reaxff_list.cpp
+++ b/src/REAXFF/reaxff_list.cpp
@@ -39,8 +39,8 @@ namespace ReaxFF {
     l->n = n;
     l->num_intrs = num_intrs;
 
-    if (l->index) sfree(l->error_ptr, l->index, "list:index");
-    if (l->end_index) sfree(l->error_ptr, l->end_index, "list:end_index");
+    if (l->index) sfree(l->index);
+    if (l->end_index) sfree(l->end_index);
     l->index = (int*) smalloc(l->error_ptr, n * sizeof(int), "list:index");
     l->end_index = (int*) smalloc(l->error_ptr, n * sizeof(int), "list:end_index");
 
@@ -48,26 +48,26 @@ namespace ReaxFF {
 
     switch(l->type) {
     case TYP_THREE_BODY:
-      if (l->select.three_body_list) sfree(l->error_ptr, l->select.three_body_list,"list:three_bodies");
+      if (l->select.three_body_list) sfree(l->select.three_body_list);
       l->select.three_body_list = (three_body_interaction_data*)
         smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(three_body_interaction_data),
                 "list:three_bodies");
       break;
 
     case TYP_BOND:
-      if (l->select.bond_list) sfree(l->error_ptr, l->select.bond_list,"list:bonds");
+      if (l->select.bond_list) sfree(l->select.bond_list);
       l->select.bond_list = (bond_data*)
         smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(bond_data), "list:bonds");
       break;
 
     case TYP_FAR_NEIGHBOR:
-      if (l->select.far_nbr_list) sfree(l->error_ptr, l->select.far_nbr_list,"list:far_nbrs");
+      if (l->select.far_nbr_list) sfree(l->select.far_nbr_list);
       l->select.far_nbr_list = (far_neighbor_data*)
         smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(far_neighbor_data), "list:far_nbrs");
       break;
 
     case TYP_HBOND:
-      if (l->select.hbond_list) sfree(l->error_ptr, l->select.hbond_list,"list:hbonds");
+      if (l->select.hbond_list) sfree(l->select.hbond_list);
       l->select.hbond_list = (hbond_data*)
         smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(hbond_data), "list:hbonds");
       break;
@@ -83,26 +83,26 @@ namespace ReaxFF {
       return;
     l->allocated = 0;
 
-    sfree(l->error_ptr, l->index, "list:index");
-    sfree(l->error_ptr, l->end_index, "list:end_index");
+    sfree(l->index);
+    sfree(l->end_index);
     l->index = nullptr;
     l->end_index = nullptr;
 
     switch(l->type) {
     case TYP_HBOND:
-      sfree(l->error_ptr, l->select.hbond_list, "list:hbonds");
+      sfree(l->select.hbond_list);
       l->select.hbond_list = nullptr;
       break;
     case TYP_FAR_NEIGHBOR:
-      sfree(l->error_ptr, l->select.far_nbr_list, "list:far_nbrs");
+      sfree(l->select.far_nbr_list);
       l->select.far_nbr_list = nullptr;
       break;
     case TYP_BOND:
-      sfree(l->error_ptr, l->select.bond_list, "list:bonds");
+      sfree(l->select.bond_list);
       l->select.bond_list = nullptr;
       break;
     case TYP_THREE_BODY:
-      sfree(l->error_ptr, l->select.three_body_list, "list:three_bodies");
+      sfree(l->select.three_body_list);
       l->select.three_body_list = nullptr;
       break;
 
diff --git a/src/REAXFF/reaxff_lookup.cpp b/src/REAXFF/reaxff_lookup.cpp
index 6471f1e6e2..c0e7bf2c54 100644
--- a/src/REAXFF/reaxff_lookup.cpp
+++ b/src/REAXFF/reaxff_lookup.cpp
@@ -90,11 +90,11 @@ namespace ReaxFF {
       coef[i-1].a = f[i];
     }
 
-    sfree(error_ptr, a, "cubic_spline:a");
-    sfree(error_ptr, b, "cubic_spline:b");
-    sfree(error_ptr, c, "cubic_spline:c");
-    sfree(error_ptr, d, "cubic_spline:d");
-    sfree(error_ptr, v, "cubic_spline:v");
+    sfree(a);
+    sfree(b);
+    sfree(c);
+    sfree(d);
+    sfree(v);
   }
 
   void Complete_Cubic_Spline(LAMMPS_NS::Error* error_ptr, const double *h,
@@ -138,11 +138,11 @@ namespace ReaxFF {
       coef[i-1].a = f[i];
     }
 
-    sfree(error_ptr, a, "cubic_spline:a");
-    sfree(error_ptr, b, "cubic_spline:b");
-    sfree(error_ptr, c, "cubic_spline:c");
-    sfree(error_ptr, d, "cubic_spline:d");
-    sfree(error_ptr, v, "cubic_spline:v");
+    sfree(a);
+    sfree(b);
+    sfree(c);
+    sfree(d);
+    sfree(v);
   }
 
   void Init_Lookup_Tables(reax_system *system, control_params *control,
@@ -276,16 +276,16 @@ namespace ReaxFF {
     for (i = 0; i < ntypes; ++i) {
       for (j = i; j < ntypes; ++j)
         if (LR[i][j].n) {
-          sfree(system->error_ptr, LR[i][j].y, "LR[i,j].y");
-          sfree(system->error_ptr, LR[i][j].H, "LR[i,j].H");
-          sfree(system->error_ptr, LR[i][j].vdW, "LR[i,j].vdW");
-          sfree(system->error_ptr, LR[i][j].CEvd, "LR[i,j].CEvd");
-          sfree(system->error_ptr, LR[i][j].ele, "LR[i,j].ele");
-          sfree(system->error_ptr, LR[i][j].CEclmb, "LR[i,j].CEclmb");
+          sfree(LR[i][j].y);
+          sfree(LR[i][j].H);
+          sfree(LR[i][j].vdW);
+          sfree(LR[i][j].CEvd);
+          sfree(LR[i][j].ele);
+          sfree(LR[i][j].CEclmb);
         }
-      sfree(system->error_ptr, LR[i], "LR[i]");
+      sfree(LR[i]);
     }
-    sfree(system->error_ptr, LR, "LR");
+    sfree(LR);
   }
 }
 
diff --git a/src/REAXFF/reaxff_nonbonded.cpp b/src/REAXFF/reaxff_nonbonded.cpp
index 7acab9915a..75cbd79b29 100644
--- a/src/REAXFF/reaxff_nonbonded.cpp
+++ b/src/REAXFF/reaxff_nonbonded.cpp
@@ -233,8 +233,8 @@ namespace ReaxFF {
         flag = 0;
 
         /* kinetic energy terms */
-        double xcut = 0.5 * ( system->reax_param.sbp[ system->my_atoms[i].type ].bcut_acks2
-                            + system->reax_param.sbp[ system->my_atoms[j].type ].bcut_acks2 );
+        double xcut = 0.5 * (system->reax_param.sbp[system->my_atoms[i].type].bcut_acks2
+                             + system->reax_param.sbp[system->my_atoms[j].type].bcut_acks2);
 
         if(nbr_pj->d <= xcut) {
           if (j < natoms) flag = 1;
@@ -409,8 +409,8 @@ namespace ReaxFF {
         flag = 0;
 
         /* kinetic energy terms */
-        double xcut = 0.5 * ( system->reax_param.sbp[ system->my_atoms[i].type ].bcut_acks2
-                            + system->reax_param.sbp[ system->my_atoms[j].type ].bcut_acks2 );
+        double xcut = 0.5 * (system->reax_param.sbp[ system->my_atoms[i].type ].bcut_acks2
+                             + system->reax_param.sbp[ system->my_atoms[j].type ].bcut_acks2);
 
         if(nbr_pj->d <= xcut) {
           if (j < natoms) flag = 1;
diff --git a/src/REAXFF/reaxff_tool_box.cpp b/src/REAXFF/reaxff_tool_box.cpp
index 5ebed0360e..22ef299b41 100644
--- a/src/REAXFF/reaxff_tool_box.cpp
+++ b/src/REAXFF/reaxff_tool_box.cpp
@@ -96,16 +96,9 @@ void *scalloc(LAMMPS_NS::Error *error_ptr, rc_bigint n, rc_bigint size, const st
 }
 
 /* safe free */
-void sfree(LAMMPS_NS::Error *error_ptr, void *ptr, const std::string &name)
+void sfree(void *ptr)
 {
-  if (ptr == nullptr) {
-    auto errmsg = std::string("Trying to free the already free()'d pointer: ") + name;
-    if (error_ptr)
-      error_ptr->one(FLERR, errmsg);
-    else
-      fputs(errmsg.c_str(), stderr);
-    return;
-  }
+  if (ptr == nullptr) return;
 
   free(ptr);
   ptr = nullptr;
diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp
index f4043bcdf9..2022d44da3 100644
--- a/src/pair_hybrid.cpp
+++ b/src/pair_hybrid.cpp
@@ -115,7 +115,7 @@ void PairHybrid::compute(int eflag, int vflag)
   Respa *respa = nullptr;
   respaflag = 0;
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    respa = dynamic_cast<Respa *>( update->integrate);
+    respa = dynamic_cast<Respa *>(update->integrate);
     if (respa->nhybrid_styles > 0) respaflag = 1;
   }
 
@@ -266,8 +266,7 @@ void PairHybrid::settings(int narg, char **arg)
 {
   if (narg < 1) error->all(FLERR,"Illegal pair_style command");
   if (lmp->kokkos && !utils::strmatch(force->pair_style,"^hybrid.*/kk$"))
-    error->all(FLERR,"Must use pair_style {}/kk with Kokkos",
-                                 force->pair_style);
+    error->all(FLERR,"Must use pair_style {}/kk with Kokkos", force->pair_style);
 
   // delete old lists, since cannot just change settings
 
@@ -317,9 +316,9 @@ void PairHybrid::settings(int narg, char **arg)
   nstyles = 0;
   while (iarg < narg) {
     if (utils::strmatch(arg[iarg],"^hybrid"))
-      error->all(FLERR,"Pair style hybrid cannot have hybrid as an argument");
+      error->all(FLERR,"Pair style hybrid cannot have hybrid as a sub-style");
     if (strcmp(arg[iarg],"none") == 0)
-      error->all(FLERR,"Pair style hybrid cannot have none as an argument");
+      error->all(FLERR,"Pair style hybrid cannot have none as a sub-style");
 
     styles[nstyles] = force->new_pair(arg[iarg],1,dummy);
     keywords[nstyles] = force->store_style(arg[iarg],0);
@@ -518,7 +517,7 @@ void PairHybrid::coeff(int narg, char **arg)
 
   if (!none && styles[m]->one_coeff) {
     if ((strcmp(arg[0],"*") != 0) || (strcmp(arg[1],"*") != 0))
-      error->all(FLERR,"Incorrect args for pair coefficients");
+      error->all(FLERR,"Pair_coeff must start with * * for sub-style {}", keywords[m]);
     for (int i = 1; i <= atom->ntypes; i++)
       for (int j = i; j <= atom->ntypes; j++)
         if (nmap[i][j] && map[i][j][0] == m) {
@@ -569,7 +568,7 @@ void PairHybrid::init_style()
       for (jtype = itype; jtype <= ntypes; jtype++)
         for (m = 0; m < nmap[itype][jtype]; m++)
           if (map[itype][jtype][m] == istyle) used = 1;
-    if (used == 0) error->all(FLERR,"Pair hybrid sub-style is not used");
+    if (used == 0) error->all(FLERR,"Pair hybrid sub-style {} is not used", keywords[istyle]);
   }
 
   // The GPU library uses global data for each pair style, so the

From f8859c5fcac0a5a8bfdff346d2dfa42f4d734d56 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 31 Jan 2023 16:35:06 -0500
Subject: [PATCH 298/488] implement download fallback URLs pointing to
 download.lammps.org for CMake

---
 cmake/Modules/ExternalCMakeProject.cmake | 18 ++++++++++++++++--
 cmake/Modules/LAMMPSUtils.cmake          | 11 +++++++++++
 cmake/Modules/Packages/GPU.cmake         |  6 ++++--
 cmake/Modules/Packages/KOKKOS.cmake      |  4 +++-
 cmake/Modules/Packages/LATTE.cmake       |  3 ++-
 cmake/Modules/Packages/MDI.cmake         |  3 ++-
 cmake/Modules/Packages/ML-HDNNP.cmake    |  3 ++-
 cmake/Modules/Packages/ML-PACE.cmake     | 16 +++++++++++++++-
 cmake/Modules/Packages/PLUMED.cmake      |  3 ++-
 cmake/Modules/Packages/SCAFACOS.cmake    |  4 +++-
 10 files changed, 60 insertions(+), 11 deletions(-)

diff --git a/cmake/Modules/ExternalCMakeProject.cmake b/cmake/Modules/ExternalCMakeProject.cmake
index 855ce254c9..75c33ab99e 100644
--- a/cmake/Modules/ExternalCMakeProject.cmake
+++ b/cmake/Modules/ExternalCMakeProject.cmake
@@ -9,8 +9,22 @@ function(ExternalCMakeProject target url hash basedir cmakedir cmakefile)
 
   get_filename_component(archive ${url} NAME)
   file(MAKE_DIRECTORY ${CMAKE_BINARY_DIR}/_deps/src)
-  message(STATUS "Downloading ${url}")
-  file(DOWNLOAD ${url} ${CMAKE_BINARY_DIR}/_deps/${archive} EXPECTED_HASH MD5=${hash} SHOW_PROGRESS)
+  if(EXISTS ${CMAKE_BINARY_DIR}/_deps/${archive})
+    file(MD5 ${CMAKE_BINARY_DIR}/_deps/${archive} DL_MD5)
+  endif()
+  if(NOT "${DL_MD5}" STREQUAL "${hash}")
+    message(STATUS "Downloading ${url}")
+    file(DOWNLOAD ${url} ${CMAKE_BINARY_DIR}/_deps/${archive} STATUS DL_STATUS SHOW_PROGRESS)
+    file(MD5 ${CMAKE_BINARY_DIR}/_deps/${archive} DL_MD5)
+    if((NOT DL_STATUS EQUAL 0) OR (NOT "${DL_MD5}" STREQUAL "${hash}"))
+      set(${target}_URL ${url})
+      GetFallbackURL(${target}_URL fallback)
+      message(WARNING "Download from primary URL ${url} failed\nTrying fallback URL ${fallback}")
+      file(DOWNLOAD ${fallback} ${CMAKE_BINARY_DIR}/_deps/${archive} EXPECTED_HASH MD5=${hash} SHOW_PROGRESS)
+    endif()
+  else()
+    message(STATUS "Using already downloaded archive ${CMAKE_BINARY_DIR}/_deps/${archive}")
+  endif()
   message(STATUS "Unpacking and configuring ${archive}")
   execute_process(COMMAND ${CMAKE_COMMAND} -E tar xzf ${CMAKE_BINARY_DIR}/_deps/${archive}
     WORKING_DIRECTORY ${CMAKE_BINARY_DIR}/_deps/src)
diff --git a/cmake/Modules/LAMMPSUtils.cmake b/cmake/Modules/LAMMPSUtils.cmake
index 9602379403..9dd123e55a 100644
--- a/cmake/Modules/LAMMPSUtils.cmake
+++ b/cmake/Modules/LAMMPSUtils.cmake
@@ -149,3 +149,14 @@ if((CMAKE_SYSTEM_NAME STREQUAL "Linux") AND (EXISTS /etc/os-release))
   set(CMAKE_LINUX_DISTRO ${distro})
   set(CMAKE_DISTRO_VERSION ${disversion})
 endif()
+
+function(GetFallbackURL input output)
+  string(REPLACE "_URL" "" _tmp ${input})
+  string(TOLOWER ${_tmp} libname)
+  string(REGEX REPLACE "^https://.*/([^/]+gz)" "${LAMMPS_THIRDPARTY_URL}/${libname}-\\1" newurl "${${input}}")
+  if ("${newurl}" STREQUAL "${${input}}")
+    set(${output} "" PARENT_SCOPE)
+  else()
+    set(${output} ${newurl} PARENT_SCOPE)
+  endif()
+endfunction(GetFallbackURL)
diff --git a/cmake/Modules/Packages/GPU.cmake b/cmake/Modules/Packages/GPU.cmake
index dd66276ae4..84f7f5d4c8 100644
--- a/cmake/Modules/Packages/GPU.cmake
+++ b/cmake/Modules/Packages/GPU.cmake
@@ -400,15 +400,17 @@ elseif(GPU_API STREQUAL "HIP")
 
       if(DOWNLOAD_CUB)
         message(STATUS "CUB download requested")
-        set(CUB_URL "https://github.com/NVlabs/cub/archive/1.12.0.tar.gz" CACHE STRING "URL for CUB tarball")
+        # TODO: test update to current version 1.17.2
+        set(CUB_URL "https://github.com/nvidia/cub/archive/1.12.0.tar.gz" CACHE STRING "URL for CUB tarball")
         set(CUB_MD5 "1cf595beacafff104700921bac8519f3" CACHE STRING "MD5 checksum of CUB tarball")
         mark_as_advanced(CUB_URL)
         mark_as_advanced(CUB_MD5)
+        GetFallbackURL(CUB_URL CUB_FALLBACK)
 
         include(ExternalProject)
 
         ExternalProject_Add(CUB
-          URL     ${CUB_URL}
+          URL     ${CUB_URL} ${CUB_FALLBACK}
           URL_MD5 ${CUB_MD5}
           PREFIX "${CMAKE_CURRENT_BINARY_DIR}"
           CONFIGURE_COMMAND ""
diff --git a/cmake/Modules/Packages/KOKKOS.cmake b/cmake/Modules/Packages/KOKKOS.cmake
index 086eb9050f..904a236df1 100644
--- a/cmake/Modules/Packages/KOKKOS.cmake
+++ b/cmake/Modules/Packages/KOKKOS.cmake
@@ -53,8 +53,10 @@ if(DOWNLOAD_KOKKOS)
   set(KOKKOS_MD5 "0ec97fc0c356dd65bd2487defe81a7bf" CACHE STRING "MD5 checksum of KOKKOS tarball")
   mark_as_advanced(KOKKOS_URL)
   mark_as_advanced(KOKKOS_MD5)
+  GetFallbackURL(KOKKOS_URL KOKKOS_FALLBACK)
+
   ExternalProject_Add(kokkos_build
-    URL     ${KOKKOS_URL}
+    URL     ${KOKKOS_URL} ${KOKKOS_FALLBACK}
     URL_MD5 ${KOKKOS_MD5}
     CMAKE_ARGS ${KOKKOS_LIB_BUILD_ARGS}
     BUILD_BYPRODUCTS <INSTALL_DIR>/lib/libkokkoscore.a <INSTALL_DIR>/lib/libkokkoscontainers.a
diff --git a/cmake/Modules/Packages/LATTE.cmake b/cmake/Modules/Packages/LATTE.cmake
index d7793fa257..bedd7a64fc 100644
--- a/cmake/Modules/Packages/LATTE.cmake
+++ b/cmake/Modules/Packages/LATTE.cmake
@@ -19,6 +19,7 @@ if(DOWNLOAD_LATTE)
   set(LATTE_MD5 "820e73a457ced178c08c71389a385de7" CACHE STRING "MD5 checksum of LATTE tarball")
   mark_as_advanced(LATTE_URL)
   mark_as_advanced(LATTE_MD5)
+  GetFallbackURL(LATTE_URL LATTE_FALLBACK)
 
   # CMake cannot pass BLAS or LAPACK library variable to external project if they are a list
   list(LENGTH BLAS_LIBRARIES} NUM_BLAS)
@@ -30,7 +31,7 @@ if(DOWNLOAD_LATTE)
 
   include(ExternalProject)
   ExternalProject_Add(latte_build
-    URL     ${LATTE_URL}
+    URL     ${LATTE_URL} ${LATTE_FALLBACK}
     URL_MD5 ${LATTE_MD5}
     SOURCE_SUBDIR cmake
     CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=<INSTALL_DIR> ${CMAKE_REQUEST_PIC} -DCMAKE_INSTALL_LIBDIR=lib
diff --git a/cmake/Modules/Packages/MDI.cmake b/cmake/Modules/Packages/MDI.cmake
index 88859f0285..db6bacb80e 100644
--- a/cmake/Modules/Packages/MDI.cmake
+++ b/cmake/Modules/Packages/MDI.cmake
@@ -12,6 +12,7 @@ if(DOWNLOAD_MDI)
   set(MDI_MD5 "836f5da400d8cff0f0e4435640f9454f" CACHE STRING "MD5 checksum for MDI tarball")
   mark_as_advanced(MDI_URL)
   mark_as_advanced(MDI_MD5)
+  GetFallbackURL(MDI_URL MDI_FALLBACK)
   enable_language(C)
 
   # only ON/OFF are allowed for "mpi" flag when building MDI library
@@ -42,7 +43,7 @@ if(DOWNLOAD_MDI)
   # support cross-compilation and ninja-build
   include(ExternalProject)
   ExternalProject_Add(mdi_build
-    URL     ${MDI_URL}
+    URL     ${MDI_URL} ${MDI_FALLBACK}
     URL_MD5 ${MDI_MD5}
     CMAKE_ARGS ${CMAKE_REQUEST_PIC}
     -DCMAKE_INSTALL_PREFIX=<INSTALL_DIR>
diff --git a/cmake/Modules/Packages/ML-HDNNP.cmake b/cmake/Modules/Packages/ML-HDNNP.cmake
index f71d08f3ab..adffcfa77e 100644
--- a/cmake/Modules/Packages/ML-HDNNP.cmake
+++ b/cmake/Modules/Packages/ML-HDNNP.cmake
@@ -10,6 +10,7 @@ if(DOWNLOAD_N2P2)
   set(N2P2_MD5 "9595b066636cd6b90b0fef93398297a5" CACHE STRING "MD5 checksum of N2P2 tarball")
   mark_as_advanced(N2P2_URL)
   mark_as_advanced(N2P2_MD5)
+  GetFallbackURL(N2P2_URL N2P2_FALLBACK)
 
   # adjust settings from detected compiler to compiler platform in n2p2 library
   # set compiler specific flag to turn on C++11 syntax (required on macOS and CentOS 7)
@@ -72,7 +73,7 @@ if(DOWNLOAD_N2P2)
   # download compile n2p2 library. much patch MPI calls in LAMMPS interface to accommodate MPI-2 (e.g. for cross-compiling)
   include(ExternalProject)
   ExternalProject_Add(n2p2_build
-    URL     ${N2P2_URL}
+    URL     ${N2P2_URL} ${N2P2_FALLBACK}
     URL_MD5 ${N2P2_MD5}
     UPDATE_COMMAND ""
     CONFIGURE_COMMAND ""
diff --git a/cmake/Modules/Packages/ML-PACE.cmake b/cmake/Modules/Packages/ML-PACE.cmake
index 42b7ced20a..d25a25739b 100644
--- a/cmake/Modules/Packages/ML-PACE.cmake
+++ b/cmake/Modules/Packages/ML-PACE.cmake
@@ -3,9 +3,23 @@ set(PACELIB_URL "https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/v.2
 set(PACELIB_MD5 "32394d799bc282bb57696c78c456e64f" CACHE STRING "MD5 checksum of PACE evaluator library tarball")
 mark_as_advanced(PACELIB_URL)
 mark_as_advanced(PACELIB_MD5)
+GetFallbackURL(PACELIB_URL PACELIB_FALLBACK)
 
 # download library sources to build folder
-file(DOWNLOAD ${PACELIB_URL} ${CMAKE_BINARY_DIR}/libpace.tar.gz EXPECTED_HASH MD5=${PACELIB_MD5}) #SHOW_PROGRESS
+if(EXISTS ${CMAKE_BINARY_DIR}/libpace.tar.gz)
+  file(MD5 ${CMAKE_BINARY_DIR}/libpace.tar.gz DL_MD5)
+endif()
+if(NOT "${DL_MD5}" STREQUAL "${PACELIB_MD5}")
+  message(STATUS "Downloading ${PACELIB_URL}")
+  file(DOWNLOAD ${PACELIB_URL} ${CMAKE_BINARY_DIR}/libpace.tar.gz STATUS DL_STATUS SHOW_PROGRESS)
+  file(MD5 ${CMAKE_BINARY_DIR}/libpace.tar.gz DL_MD5)
+  if((NOT DL_STATUS EQUAL 0) OR (NOT "${DL_MD5}" STREQUAL "${PACELIB_MD5}"))
+    message(WARNING "Download from primary URL ${PACELIB_URL} failed\nTrying fallback URL ${PACELIB_FALLBACK}")
+    file(DOWNLOAD ${PACELIB_FALLBACK} ${CMAKE_BINARY_DIR}/libpace.tar.gz EXPECTED_HASH MD5=${PACELIB_MD5} SHOW_PROGRESS)
+  else()
+    message(STATUS "Using already downloaded archive ${CMAKE_BINARY_DIR}/libpace.tar.gz")
+  endif()
+endif()
 
 # uncompress downloaded sources
 execute_process(
diff --git a/cmake/Modules/Packages/PLUMED.cmake b/cmake/Modules/Packages/PLUMED.cmake
index e0e4ff0dde..f231d148bd 100644
--- a/cmake/Modules/Packages/PLUMED.cmake
+++ b/cmake/Modules/Packages/PLUMED.cmake
@@ -59,10 +59,11 @@ if(DOWNLOAD_PLUMED)
 
   mark_as_advanced(PLUMED_URL)
   mark_as_advanced(PLUMED_MD5)
+  GetFallbackURL(PLUMED_URL PLUMED_FALLBACK)
 
   include(ExternalProject)
   ExternalProject_Add(plumed_build
-    URL     ${PLUMED_URL}
+    URL     ${PLUMED_URL} ${PLUMED_FALLBACK}
     URL_MD5 ${PLUMED_MD5}
     BUILD_IN_SOURCE 1
     CONFIGURE_COMMAND <SOURCE_DIR>/configure --prefix=<INSTALL_DIR>
diff --git a/cmake/Modules/Packages/SCAFACOS.cmake b/cmake/Modules/Packages/SCAFACOS.cmake
index de611a1edb..9a5580163f 100644
--- a/cmake/Modules/Packages/SCAFACOS.cmake
+++ b/cmake/Modules/Packages/SCAFACOS.cmake
@@ -18,6 +18,8 @@ if(DOWNLOAD_SCAFACOS)
   set(SCAFACOS_MD5 "bd46d74e3296bd8a444d731bb10c1738" CACHE STRING "MD5 checksum of SCAFACOS tarball")
   mark_as_advanced(SCAFACOS_URL)
   mark_as_advanced(SCAFACOS_MD5)
+  GetFallbackURL(SCAFACOS_URL SCAFACOS_FALLBACK)
+
 
   # version 1.0.1 needs a patch to compile and linke cleanly with GCC 10 and later.
   file(DOWNLOAD ${LAMMPS_THIRDPARTY_URL}/scafacos-1.0.1-fix.diff ${CMAKE_CURRENT_BINARY_DIR}/scafacos-1.0.1.fix.diff
@@ -30,7 +32,7 @@ if(DOWNLOAD_SCAFACOS)
 
   include(ExternalProject)
   ExternalProject_Add(scafacos_build
-    URL     ${SCAFACOS_URL}
+    URL     ${SCAFACOS_URL} ${SCAFACOS_FALLBACK}
     URL_MD5 ${SCAFACOS_MD5}
     PATCH_COMMAND patch -p1 < ${CMAKE_CURRENT_BINARY_DIR}/scafacos-1.0.1.fix.diff
     CONFIGURE_COMMAND <SOURCE_DIR>/configure --prefix=<INSTALL_DIR> --disable-doc

From 72178631c55c527fc49dc3c310784e61342eba92 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 30 Jan 2023 14:44:20 -0500
Subject: [PATCH 299/488] update N2P2 library to version 2.2.0

---
 cmake/Modules/Packages/ML-HDNNP.cmake | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/cmake/Modules/Packages/ML-HDNNP.cmake b/cmake/Modules/Packages/ML-HDNNP.cmake
index adffcfa77e..75ef9f8251 100644
--- a/cmake/Modules/Packages/ML-HDNNP.cmake
+++ b/cmake/Modules/Packages/ML-HDNNP.cmake
@@ -6,8 +6,8 @@ else()
 endif()
 option(DOWNLOAD_N2P2 "Download n2p2 library instead of using an already installed one)" ${DOWNLOAD_N2P2_DEFAULT})
 if(DOWNLOAD_N2P2)
-  set(N2P2_URL "https://github.com/CompPhysVienna/n2p2/archive/v2.1.4.tar.gz" CACHE STRING "URL for n2p2 tarball")
-  set(N2P2_MD5 "9595b066636cd6b90b0fef93398297a5" CACHE STRING "MD5 checksum of N2P2 tarball")
+  set(N2P2_URL "https://github.com/CompPhysVienna/n2p2/archive/v2.2.0.tar.gz" CACHE STRING "URL for n2p2 tarball")
+  set(N2P2_MD5 "4f857e204693917d49dc5d0906b4c602" CACHE STRING "MD5 checksum of N2P2 tarball")
   mark_as_advanced(N2P2_URL)
   mark_as_advanced(N2P2_MD5)
   GetFallbackURL(N2P2_URL N2P2_FALLBACK)

From b6a87390a369af85afeb2d2c8d7f695ad164064d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 31 Jan 2023 06:40:15 -0500
Subject: [PATCH 300/488] revert MD5 hash to current value after GitHub
 reversed its change

---
 cmake/Modules/Packages/ML-HDNNP.cmake | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/cmake/Modules/Packages/ML-HDNNP.cmake b/cmake/Modules/Packages/ML-HDNNP.cmake
index 75ef9f8251..99017f222d 100644
--- a/cmake/Modules/Packages/ML-HDNNP.cmake
+++ b/cmake/Modules/Packages/ML-HDNNP.cmake
@@ -7,7 +7,7 @@ endif()
 option(DOWNLOAD_N2P2 "Download n2p2 library instead of using an already installed one)" ${DOWNLOAD_N2P2_DEFAULT})
 if(DOWNLOAD_N2P2)
   set(N2P2_URL "https://github.com/CompPhysVienna/n2p2/archive/v2.2.0.tar.gz" CACHE STRING "URL for n2p2 tarball")
-  set(N2P2_MD5 "4f857e204693917d49dc5d0906b4c602" CACHE STRING "MD5 checksum of N2P2 tarball")
+  set(N2P2_MD5 "a2d9ab7f676b3a74a324fc1eda0a911d" CACHE STRING "MD5 checksum of N2P2 tarball")
   mark_as_advanced(N2P2_URL)
   mark_as_advanced(N2P2_MD5)
   GetFallbackURL(N2P2_URL N2P2_FALLBACK)

From 275ef9da170a1c600c0797f2e86785cd3250510b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 31 Jan 2023 07:40:13 -0500
Subject: [PATCH 301/488] update n2p2 lib version for traditional make, too.

---
 lib/hdnnp/Install.py | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/lib/hdnnp/Install.py b/lib/hdnnp/Install.py
index 3b232f400b..0793da0f58 100644
--- a/lib/hdnnp/Install.py
+++ b/lib/hdnnp/Install.py
@@ -17,7 +17,7 @@ parser = ArgumentParser(prog='Install.py',
 
 # settings
 
-version = "2.1.4"
+version = "2.2.0"
 
 # help message
 
@@ -38,6 +38,7 @@ make lib-hdnnp args="-p $HOME/n2p2" # use existing n2p2 installation in $HOME/n2
 
 # known checksums for different n2p2 versions. used to validate the download.
 checksums = { \
+        '2.2.0' : 'a2d9ab7f676b3a74a324fc1eda0a911d', \
         '2.1.4' : '9595b066636cd6b90b0fef93398297a5', \
         }
 

From 50afb292b09ec3edb3eba00b84d536046d76bb3d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 30 Jan 2023 12:17:55 -0500
Subject: [PATCH 302/488] compare region extent with box bounds for triclinic

---
 src/MC/fix_gcmc.cpp | 16 ++++++++++++----
 1 file changed, 12 insertions(+), 4 deletions(-)

diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp
index 835d049bc6..e25abee1f8 100644
--- a/src/MC/fix_gcmc.cpp
+++ b/src/MC/fix_gcmc.cpp
@@ -138,10 +138,18 @@ FixGCMC::FixGCMC(LAMMPS *lmp, int narg, char **arg) :
     region_zlo = region->extent_zlo;
     region_zhi = region->extent_zhi;
 
-    if (region_xlo < domain->boxlo[0] || region_xhi > domain->boxhi[0] ||
-        region_ylo < domain->boxlo[1] || region_yhi > domain->boxhi[1] ||
-        region_zlo < domain->boxlo[2] || region_zhi > domain->boxhi[2])
-      error->all(FLERR,"Fix gcmc region extends outside simulation box");
+    if (triclinic) {
+      if ((region_xlo < domain->boxlo_bound[0]) || (region_xhi > domain->boxhi_bound[0]) ||
+          (region_ylo < domain->boxlo_bound[1]) || (region_yhi > domain->boxhi_bound[1]) ||
+          (region_zlo < domain->boxlo_bound[2]) || (region_zhi > domain->boxhi_bound[2]))
+        error->all(FLERR,"Fix gcmc region extends outside simulation box");
+    } else {
+      if ((region_xlo < domain->boxlo[0]) || (region_xhi > domain->boxhi[0]) ||
+          (region_ylo < domain->boxlo[1]) || (region_yhi > domain->boxhi[1]) ||
+          (region_zlo < domain->boxlo[2]) || (region_zhi > domain->boxhi[2]))
+        error->all(FLERR,"Fix gcmc region extends outside simulation box");
+
+    }
 
     // estimate region volume using MC trials
 

From 0ee3d9da5d0e9df566c6434dac2326265dbc2300 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 31 Jan 2023 20:29:18 -0500
Subject: [PATCH 303/488] port triclinic region vs box check from fix gcmc to
 fix widom

---
 src/MC/fix_gcmc.cpp  |  5 ++---
 src/MC/fix_widom.cpp | 15 +++++++++++----
 2 files changed, 13 insertions(+), 7 deletions(-)

diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp
index e25abee1f8..27d6d309e0 100644
--- a/src/MC/fix_gcmc.cpp
+++ b/src/MC/fix_gcmc.cpp
@@ -142,13 +142,12 @@ FixGCMC::FixGCMC(LAMMPS *lmp, int narg, char **arg) :
       if ((region_xlo < domain->boxlo_bound[0]) || (region_xhi > domain->boxhi_bound[0]) ||
           (region_ylo < domain->boxlo_bound[1]) || (region_yhi > domain->boxhi_bound[1]) ||
           (region_zlo < domain->boxlo_bound[2]) || (region_zhi > domain->boxhi_bound[2]))
-        error->all(FLERR,"Fix gcmc region extends outside simulation box");
+        error->all(FLERR,"Fix gcmc region {} extends outside simulation box", region->id);
     } else {
       if ((region_xlo < domain->boxlo[0]) || (region_xhi > domain->boxhi[0]) ||
           (region_ylo < domain->boxlo[1]) || (region_yhi > domain->boxhi[1]) ||
           (region_zlo < domain->boxlo[2]) || (region_zhi > domain->boxhi[2]))
-        error->all(FLERR,"Fix gcmc region extends outside simulation box");
-
+        error->all(FLERR,"Fix gcmc region {} extends outside simulation box", region->id);
     }
 
     // estimate region volume using MC trials
diff --git a/src/MC/fix_widom.cpp b/src/MC/fix_widom.cpp
index 0a20e7adf3..2c25873837 100644
--- a/src/MC/fix_widom.cpp
+++ b/src/MC/fix_widom.cpp
@@ -114,10 +114,17 @@ FixWidom::FixWidom(LAMMPS *lmp, int narg, char **arg) :
     region_zlo = region->extent_zlo;
     region_zhi = region->extent_zhi;
 
-    if (region_xlo < domain->boxlo[0] || region_xhi > domain->boxhi[0] ||
-        region_ylo < domain->boxlo[1] || region_yhi > domain->boxhi[1] ||
-        region_zlo < domain->boxlo[2] || region_zhi > domain->boxhi[2])
-      error->all(FLERR,"Fix widom region extends outside simulation box");
+    if (triclinic) {
+      if ((region_xlo < domain->boxlo_bound[0]) || (region_xhi > domain->boxhi_bound[0]) ||
+          (region_ylo < domain->boxlo_bound[1]) || (region_yhi > domain->boxhi_bound[1]) ||
+          (region_zlo < domain->boxlo_bound[2]) || (region_zhi > domain->boxhi_bound[2]))
+        error->all(FLERR,"Fix widom region {} extends outside simulation box", region->id);
+    } else {
+      if ((region_xlo < domain->boxlo[0]) || (region_xhi > domain->boxhi[0]) ||
+          (region_ylo < domain->boxlo[1]) || (region_yhi > domain->boxhi[1]) ||
+          (region_zlo < domain->boxlo[2]) || (region_zhi > domain->boxhi[2]))
+        error->all(FLERR,"Fix widom region {} extends outside simulation box", region->id);
+    }
 
     // estimate region volume using MC trials
 

From 52a892ec466ca2c880ead641a43e86623e8571ed Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 30 Jan 2023 00:08:51 -0500
Subject: [PATCH 304/488] simplify

---
 unittest/testing/core.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/unittest/testing/core.h b/unittest/testing/core.h
index 81a7112934..4ec677eb76 100644
--- a/unittest/testing/core.h
+++ b/unittest/testing/core.h
@@ -52,7 +52,7 @@ extern bool verbose;
 
 class LAMMPSTest : public ::testing::Test {
 public:
-    void command(const std::string &line) { lmp->input->one(line.c_str()); }
+    void command(const std::string &line) { lmp->input->one(line); }
 
     void BEGIN_HIDE_OUTPUT()
     {

From b4d4dcbcbc70f9059e2256fd51b750eb374e473f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 31 Jan 2023 20:35:18 -0500
Subject: [PATCH 305/488] simplify

---
 src/utils.cpp | 7 ++-----
 1 file changed, 2 insertions(+), 5 deletions(-)

diff --git a/src/utils.cpp b/src/utils.cpp
index 51c9818114..7d8a3e41b6 100644
--- a/src/utils.cpp
+++ b/src/utils.cpp
@@ -1096,11 +1096,8 @@ bool utils::is_double(const std::string &str)
 {
   if (str.empty()) return false;
 
-  if (strmatch(str, "^[+-]?\\d+\\.?\\d*$") || strmatch(str, "^[+-]?\\d+\\.?\\d*[eE][+-]?\\d+$") ||
-      strmatch(str, "^[+-]?\\d*\\.?\\d+$") || strmatch(str, "^[+-]?\\d*\\.?\\d+[eE][+-]?\\d+$"))
-    return true;
-  else
-    return false;
+  return strmatch(str, "^[+-]?\\d+\\.?\\d*$") || strmatch(str, "^[+-]?\\d+\\.?\\d*[eE][+-]?\\d+$") ||
+      strmatch(str, "^[+-]?\\d*\\.?\\d+$") || strmatch(str, "^[+-]?\\d*\\.?\\d+[eE][+-]?\\d+$");
 }
 
 /* ----------------------------------------------------------------------

From 838fe3020d19c66714141cfbc5c40f1081d31782 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 31 Jan 2023 22:23:41 -0500
Subject: [PATCH 306/488] add support for building a static lammps-shell
 executable with Linux/MUSL

---
 cmake/Modules/Tools.cmake | 6 +++++-
 1 file changed, 5 insertions(+), 1 deletion(-)

diff --git a/cmake/Modules/Tools.cmake b/cmake/Modules/Tools.cmake
index 75e4333abd..c4c33cc40c 100644
--- a/cmake/Modules/Tools.cmake
+++ b/cmake/Modules/Tools.cmake
@@ -50,12 +50,16 @@ if(BUILD_LAMMPS_SHELL)
 
   add_executable(lammps-shell ${LAMMPS_TOOLS_DIR}/lammps-shell/lammps-shell.cpp ${ICON_RC_FILE})
   target_include_directories(lammps-shell PRIVATE ${LAMMPS_TOOLS_DIR}/lammps-shell)
+  target_link_libraries(lammps-shell PRIVATE lammps PkgConfig::READLINE)
 
   # workaround for broken readline pkg-config file on FreeBSD
   if(CMAKE_SYSTEM_NAME STREQUAL "FreeBSD")
     target_include_directories(lammps-shell PRIVATE /usr/local/include)
   endif()
-  target_link_libraries(lammps-shell PRIVATE lammps PkgConfig::READLINE)
+  if(CMAKE_SYSTEM_NAME STREQUAL "LinuxMUSL")
+    pkg_check_modules(TERMCAP IMPORTED_TARGET REQUIRED termcap)
+    target_link_libraries(lammps-shell PRIVATE lammps PkgConfig::TERMCAP)
+  endif()
   install(TARGETS lammps-shell EXPORT LAMMPS_Targets DESTINATION ${CMAKE_INSTALL_BINDIR})
   install(DIRECTORY ${LAMMPS_TOOLS_DIR}/lammps-shell/icons DESTINATION ${CMAKE_INSTALL_DATAROOTDIR}/)
   install(FILES ${LAMMPS_TOOLS_DIR}/lammps-shell/lammps-shell.desktop DESTINATION ${CMAKE_INSTALL_DATAROOTDIR}/applications/)

From 9021b8bc6a3d90a0ba7cc2aae475537f99a55fb7 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 1 Feb 2023 06:53:53 -0500
Subject: [PATCH 307/488] implement download fallback for traditional make
 build

---
 lib/hdnnp/.gitignore    |  3 ++
 lib/hdnnp/Install.py    | 17 ++++++++---
 lib/install_helpers.py  | 24 +++++++++------
 lib/latte/Install.py    | 16 +++++++---
 lib/mdi/Install.py      | 67 +++++++++--------------------------------
 lib/mscg/Install.py     | 16 ++++++++--
 lib/pace/Install.py     | 23 ++++++++------
 lib/plumed/Install.py   | 16 +++++++---
 lib/scafacos/Install.py | 21 ++++++++-----
 9 files changed, 111 insertions(+), 92 deletions(-)
 create mode 100644 lib/hdnnp/.gitignore

diff --git a/lib/hdnnp/.gitignore b/lib/hdnnp/.gitignore
new file mode 100644
index 0000000000..2a6742ed7a
--- /dev/null
+++ b/lib/hdnnp/.gitignore
@@ -0,0 +1,3 @@
+/includelink
+/liblink
+/n2p2-*
diff --git a/lib/hdnnp/Install.py b/lib/hdnnp/Install.py
index 0793da0f58..c5110a0197 100644
--- a/lib/hdnnp/Install.py
+++ b/lib/hdnnp/Install.py
@@ -10,7 +10,7 @@ import sys, os, platform, subprocess, shutil
 from argparse import ArgumentParser
 
 sys.path.append('..')
-from install_helpers import get_cpus, fullpath, geturl, checkmd5sum
+from install_helpers import get_cpus, fullpath, geturl, checkmd5sum, getfallback
 
 parser = ArgumentParser(prog='Install.py',
                         description="LAMMPS library build wrapper script")
@@ -77,14 +77,21 @@ if pathflag:
 
 if buildflag:
   url = "https://github.com/CompPhysVienna/n2p2/archive/v%s.tar.gz" % (version)
-  filename = "n2p2-%s.tar.gz" %version
-  print("Downloading n2p2 ...")
-  geturl(url, filename)
+  filename = "n2p2-%s.tar.gz" % version
+  fallback = getfallback('n2p2', url)
+  print("Downloading n2p2 from", url)
+  try:
+    geturl(url, filename)
+  except:
+    geturl(fallback, filename)
 
   # verify downloaded archive integrity via md5 checksum, if known.
   if version in checksums:
     if not checkmd5sum(checksums[version], filename):
-      sys.exit("Checksum for n2p2 library does not match")
+      print("Checksum did not match. Trying fallback URL", fallback)
+      geturl(fallback, filename)
+      if not checkmd5sum(checksums[version], filename):
+        sys.exit("Checksum for n2p2 library does not match for fallback, too.")
 
   print("Unpacking n2p2 source tarball ...")
   if os.path.exists("%s/n2p2-%s" % (homepath, version)):
diff --git a/lib/install_helpers.py b/lib/install_helpers.py
index e1ebd1cde7..59171ee4e0 100644
--- a/lib/install_helpers.py
+++ b/lib/install_helpers.py
@@ -1,4 +1,7 @@
-import hashlib,os,subprocess
+import hashlib
+import os
+import re
+import subprocess
 
 # try to auto-detect the maximum number of available CPUs
 def get_cpus():
@@ -32,31 +35,31 @@ def which(program):
 
   return None
 
-def geturl(url,fname):
+def geturl(url, fname):
   success = False
 
   if which('curl') != None:
-    cmd = 'curl -L -o "%s" %s' % (fname,url)
+    cmd = 'curl -L -o "%s" %s' % (fname, url)
     try:
-      subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+      subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
       success = True
     except subprocess.CalledProcessError as e:
       print("Calling curl failed with: %s" % e.output.decode('UTF-8'))
 
   if not success and which('wget') != None:
-    cmd = 'wget -O "%s" %s' % (fname,url)
+    cmd = 'wget -O "%s" %s' % (fname, url)
     try:
-      subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+      subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
       success = True
     except subprocess.CalledProcessError as e:
       print("Calling wget failed with: %s" % e.output.decode('UTF-8'))
 
   if not success:
-    error("Failed to download source code with 'curl' or 'wget'")
+    raise Exception("Failed to download source code with 'curl' or 'wget' from " + url)
   return
 
-def checkmd5sum(md5sum,fname):
-    with open(fname,'rb') as fh:
+def checkmd5sum(md5sum, fname):
+    with open(fname, 'rb') as fh:
         m = hashlib.md5()
         while True:
             data = fh.read(81920)
@@ -66,3 +69,6 @@ def checkmd5sum(md5sum,fname):
     fh.close()
     return m.hexdigest() == md5sum
 
+def getfallback(lib, url):
+  archive = re.sub(r'^https://.*/([^/]+gz)', r'-\1', url)
+  return 'https://download.lammps.org/thirdparty/' + lib + archive
diff --git a/lib/latte/Install.py b/lib/latte/Install.py
index 2e8f9bee8d..4e3b27859c 100644
--- a/lib/latte/Install.py
+++ b/lib/latte/Install.py
@@ -10,7 +10,7 @@ import sys, os, subprocess, shutil, tarfile
 from argparse import ArgumentParser
 
 sys.path.append('..')
-from install_helpers import fullpath, geturl, checkmd5sum
+from install_helpers import fullpath, geturl, checkmd5sum, getfallback
 
 parser = ArgumentParser(prog='Install.py',
                         description="LAMMPS library build wrapper script")
@@ -86,17 +86,25 @@ if buildflag:
   url = "https://github.com/lanl/LATTE/archive/v%s.tar.gz" % version
   lattepath = fullpath(homepath)
   lattedir = os.path.join(lattepath, homedir)
+  fallback = getfallback('latte', url)
+  filename = 'LATTE.tar.gz'
 
 # download and unpack LATTE tarball
 
 if buildflag:
   print("Downloading LATTE ...")
-  geturl(url, "LATTE.tar.gz")
+  try:
+    geturl(url, filename)
+  except:
+    geturl(fallback, filename)
 
   # verify downloaded archive integrity via md5 checksum, if known.
   if version in checksums:
-    if not checkmd5sum(checksums[version], 'LATTE.tar.gz'):
-      sys.exit("Checksum for LATTE library does not match")
+    if not checkmd5sum(checksums[version], filename):
+      print("Checksum did not match. Trying fallback URL", fallback)
+      geturl(fallback, filename)
+      if not checkmd5sum(checksums[version], filename):
+        sys.exit("Checksum for LATTE library does not match for fallback, too.")
 
   print("Unpacking LATTE ...")
   if os.path.exists(lattedir):
diff --git a/lib/mdi/Install.py b/lib/mdi/Install.py
index a439da34d2..8191a4016a 100644
--- a/lib/mdi/Install.py
+++ b/lib/mdi/Install.py
@@ -9,7 +9,7 @@ import sys,os,subprocess
 import glob
 
 sys.path.append('..')
-from install_helpers import checkmd5sum
+from install_helpers import fullpath, geturl, checkmd5sum, getfallback
 
 # help message
 
@@ -52,49 +52,6 @@ def error(str=None):
   # expand to full path name
 # process leading '~' or relative path
 
-def fullpath(path):
-  return os.path.abspath(os.path.expanduser(path))
-
-def which(program):
-  def is_exe(fpath):
-    return os.path.isfile(fpath) and os.access(fpath, os.X_OK)
-
-  fpath, fname = os.path.split(program)
-  if fpath:
-    if is_exe(program):
-      return program
-  else:
-    for path in os.environ["PATH"].split(os.pathsep):
-      path = path.strip('"')
-      exe_file = os.path.join(path, program)
-      if is_exe(exe_file):
-        return exe_file
-
-  return None
-
-def geturl(url,fname):
-  success = False
-
-  if which('curl') != None:
-    cmd = 'curl -L -o "%s" %s' % (fname,url)
-    try:
-      subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-      success = True
-    except subprocess.CalledProcessError as e:
-      print("Calling curl failed with: %s" % e.output.decode('UTF-8'))
-
-  if not success and which('wget') != None:
-    cmd = 'wget -O "%s" %s' % (fname,url)
-    try:
-      subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
-      success = True
-    except subprocess.CalledProcessError as e:
-      print("Calling wget failed with: %s" % e.output.decode('UTF-8'))
-
-  if not success:
-    error("Failed to download source code with 'curl' or 'wget'")
-  return
-
 # parse args
 
 args = sys.argv[1:]
@@ -124,17 +81,24 @@ lib = os.path.basename(cwd)
 
 # download and unpack MDI_Library tarball
 
-homepath = "."
+homepath = fullpath('.')
 homedir = "%s/MDI_Library" % homepath
 
 print("Downloading MDI_Library ...")
-mditar = "%s/v%s.tar.gz" % (homepath,version)
-geturl(url, mditar)
+mditar = "%s/v%s.tar.gz" % (homepath, version)
+fallback = getfallback('mdi', url)
+try:
+  geturl(url, mditar)
+except:
+  geturl(fallback, mditar)
 
 # verify downloaded archive integrity via md5 checksum, if known.
 if version in checksums:
   if not checkmd5sum(checksums[version], mditar):
-    sys.exit("Checksum for MDI library does not match")
+    print("Checksum did not match. Trying fallback URL", fallback)
+    geturl(fallback, mditar)
+    if not checkmd5sum(checksums[version], mditar):
+      sys.exit("Checksum for MDI library does not match")
 
 print("Unpacking MDI_Library tarball ...")
 if os.path.exists("%s/v%s" % (homepath,version)):
@@ -177,7 +141,7 @@ try:
 except:
   n_cpus = 1
 
-print("Building lib%s.so ..." % lib)
+print("Building lib%s.a ..." % lib)
 cmd = "make -f Makefile.auto clean; make -f Makefile.auto -j%d" % n_cpus
 txt = subprocess.check_output(cmd,shell=True,stderr=subprocess.STDOUT)
 print(txt.decode('UTF-8'))
@@ -200,11 +164,10 @@ makefile_lammps = open(str(dir_path) + "/Makefile.lammps", "a")
 makefile_lammps.write(str(rpath_option) + "\n")
 makefile_lammps.close()
 
-
-shared_files = glob.glob( os.path.join( homepath, "liblink", "lib%s.so*" % lib) )
+shared_files = glob.glob( os.path.join( homepath, "liblink", "lib%s.a" % lib) )
 if len(shared_files) > 0:
   print("Build was successful")
 else:
-  error("Build of lib/%s/lib%s.so was NOT successful" % (lib,lib))
+  error("Build of lib/%s/lib%s.a was NOT successful" % (lib,lib))
 if has_extramake and not os.path.exists("Makefile.lammps"):
   print("lib/%s/Makefile.lammps was NOT created" % lib)
diff --git a/lib/mscg/Install.py b/lib/mscg/Install.py
index 9d18b7c083..df17005dca 100644
--- a/lib/mscg/Install.py
+++ b/lib/mscg/Install.py
@@ -10,7 +10,7 @@ import sys, os, subprocess, shutil, tarfile
 from argparse import ArgumentParser
 
 sys.path.append('..')
-from install_helpers import fullpath, geturl
+from install_helpers import fullpath, geturl, checkmd5sum, getfallback
 
 parser = ArgumentParser(prog='Install.py',
                         description="LAMMPS library build wrapper script")
@@ -84,7 +84,19 @@ if pathflag:
 if buildflag:
   print("Downloading MS-CG ...")
   tarname = os.path.join(homepath, tarname)
-  geturl(url, tarname)
+  fallback = getfallback('mscg', url)
+  try:
+    geturl(url, tarname)
+  except:
+    geturl(fallback, tarname)
+
+  # verify downloaded archive integrity via md5 checksum, if known.
+  if mscgver in checksums:
+    if not checkmd5sum(checksums[mscgver], tarname):
+      print("Checksum did not match. Trying fallback URL", fallback)
+      geturl(fallback, tarname)
+      if not checkmd5sum(checksums[mscgver], tarname):
+        sys.exit("Checksum for LATTE library does not match for fallback, too.")
 
   print("Unpacking MS-CG tarfile ...")
 
diff --git a/lib/pace/Install.py b/lib/pace/Install.py
index 790acd4cf4..6fcb2c6835 100644
--- a/lib/pace/Install.py
+++ b/lib/pace/Install.py
@@ -1,4 +1,4 @@
-# TODO#!/usr/bin/env python
+#!/usr/bin/env python
 
 """
 Install.py tool to download, compile, and setup the pace library
@@ -10,7 +10,7 @@ import sys, subprocess
 from argparse import ArgumentParser
 
 sys.path.append('..')
-from install_helpers import fullpath, geturl, checkmd5sum
+from install_helpers import fullpath, geturl, checkmd5sum, getfallback
 
 # settings
 
@@ -28,9 +28,7 @@ checksums = { \
         }
 
 
-parser = ArgumentParser(prog='Install.py',
-                        description="LAMMPS library build wrapper script")
-
+parser = ArgumentParser(prog='Install.py', description="LAMMPS library build wrapper script")
 
 # help message
 
@@ -81,14 +79,21 @@ if buildflag:
   print("Downloading pace tarball ...")
   archive_filename = "%s.%s" % (version, archive_extension)
   download_filename = "%s/%s" % (thisdir, archive_filename)
-  print("Downloading from ",url," to ",download_filename, end=" ")
-  geturl(url, download_filename)
+  fallback = getfallback('pacelib', url)
+  print("Downloading from ", url, " to ", download_filename, end=" ")
+  try:
+    geturl(url, download_filename)
+  except:
+    geturl(fallback, download_filename)
   print(" done")
 
   # verify downloaded archive integrity via md5 checksum, if known.
   if version in checksums:
-    if not checkmd5sum(checksums[version], archive_filename):
-      sys.exit("Checksum for pace library does not match")
+    if not checkmd5sum(checksums[version], download_filename):
+      print("Checksum did not match. Trying fallback URL", fallback)
+      geturl(fallback, download_filename)
+      if not checkmd5sum(checksums[version], download_filename):
+        sys.exit("Checksum for pace library does not match for fallback, too.")
 
   print("Unpacking pace tarball ...")
   src_folder = thisdir+"/src"
diff --git a/lib/plumed/Install.py b/lib/plumed/Install.py
index bb3a158bd4..bb6f27fddb 100644
--- a/lib/plumed/Install.py
+++ b/lib/plumed/Install.py
@@ -10,7 +10,7 @@ import sys, os, platform, subprocess, shutil
 from argparse import ArgumentParser
 
 sys.path.append('..')
-from install_helpers import get_cpus, fullpath, geturl, checkmd5sum
+from install_helpers import get_cpus, fullpath, geturl, checkmd5sum, getfallback
 
 parser = ArgumentParser(prog='Install.py',
                         description="LAMMPS library build wrapper script")
@@ -86,6 +86,7 @@ buildflag = args.build
 pathflag = args.path is not None
 plumedpath = args.path
 mode = args.mode
+version = args.version
 
 homepath = fullpath('.')
 homedir = "%s/plumed2" % (homepath)
@@ -101,14 +102,21 @@ if pathflag:
 
 if buildflag:
   url = "https://github.com/plumed/plumed2/releases/download/v%s/plumed-src-%s.tgz" % (version, version)
-  filename = "plumed-src-%s.tar.gz" %version
+  filename = "plumed-src-%s.tar.gz" % version
+  fallback = getfallback('plumed', url)
   print("Downloading plumed  ...")
-  geturl(url, filename)
+  try:
+    geturl(url, filename)
+  except:
+    geturl(fallback, filename)
 
   # verify downloaded archive integrity via md5 checksum, if known.
   if version in checksums:
     if not checkmd5sum(checksums[version], filename):
-      sys.exit("Checksum for plumed2 library does not match")
+      print("Checksum did not match. Trying fallback URL", fallback)
+      geturl(fallback, filename)
+      if not checkmd5sum(checksums[version], filename):
+        sys.exit("Checksum for plumed2 library does not match for fallback, too.")
 
   print("Unpacking plumed2 source tarball ...")
   if os.path.exists("%s/plumed-%s" % (homepath, version)):
diff --git a/lib/scafacos/Install.py b/lib/scafacos/Install.py
index 8044215d47..28bcf43086 100644
--- a/lib/scafacos/Install.py
+++ b/lib/scafacos/Install.py
@@ -10,15 +10,13 @@ import sys, os, subprocess, shutil, tarfile
 from argparse import ArgumentParser
 
 sys.path.append('..')
-from install_helpers import fullpath, geturl, get_cpus, checkmd5sum
+from install_helpers import fullpath, geturl, get_cpus, checkmd5sum, getfallback
 
-parser = ArgumentParser(prog='Install.py',
-                        description="LAMMPS library build wrapper script")
+parser = ArgumentParser(prog='Install.py', description="LAMMPS library build wrapper script")
 
 # settings
 
 version = "1.0.1"
-url = "https://github.com/scafacos/scafacos/releases/download/v%s/scafacos-%s.tar.gz" % (version, version)
 
 # known checksums for different ScaFaCoS versions. used to validate the download.
 checksums = { \
@@ -59,6 +57,7 @@ if not args.build and not args.path:
 buildflag = args.build
 pathflag = args.path is not None
 version = args.version
+url = "https://github.com/scafacos/scafacos/releases/download/v%s/scafacos-%s.tar.gz" % (version, version)
 
 homepath = fullpath(".")
 scafacospath = os.path.join(homepath, "scafacos-%s" % version)
@@ -76,12 +75,20 @@ if pathflag:
 
 if buildflag:
   print("Downloading ScaFaCoS ...")
-  geturl(url, "%s/scafacos-%s.tar.gz" % (homepath, version))
+  filename = "%s/scafacos-%s.tar.gz" % (homepath, version)
+  fallback = getfallback('scafacos', url)
+  try:
+    geturl(url, filename)
+  except:
+    geturl(fallback, filename)
 
   # verify downloaded archive integrity via md5 checksum, if known.
   if version in checksums:
-    if not checkmd5sum(checksums[version], '%s/scafacos-%s.tar.gz' % (homepath, version)):
-      sys.exit("Checksum for ScaFaCoS library does not match")
+    if not checkmd5sum(checksums[version], filename):
+      print("Checksum did not match. Trying fallback URL", fallback)
+      geturl(fallback, filename)
+      if not checkmd5sum(checksums[version], filename):
+        sys.exit("Checksum for ScaFaCoS library does not match for fallback, too.")
 
   print("Unpacking ScaFaCoS tarball ...")
   if os.path.exists(scafacospath):

From f32ce8377e8076c9256fbc3fdfb6ff5301add911 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 1 Feb 2023 11:35:59 -0500
Subject: [PATCH 308/488] change default arch in nvcc_wrapper, so it can still
 run with cuda 12

---
 lib/kokkos/bin/nvcc_wrapper | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/lib/kokkos/bin/nvcc_wrapper b/lib/kokkos/bin/nvcc_wrapper
index fd2b92c4d0..da0aca1088 100755
--- a/lib/kokkos/bin/nvcc_wrapper
+++ b/lib/kokkos/bin/nvcc_wrapper
@@ -12,8 +12,8 @@
 # or g++ as their back-end compiler.  The defaults can be overwritten
 # by using the usual arguments (e.g., -arch=sm_30 -ccbin icpc).
 
-default_arch="sm_35"
-#default_arch="sm_50"
+#default_arch="sm_35"
+default_arch="sm_50"
 
 #
 # The default C++ compiler.

From 28120793b8e232d0e95715fd0eb1f2936f97fbf5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 2 Feb 2023 22:21:15 -0500
Subject: [PATCH 309/488] backport PR #3631

---
 src/KOKKOS/kokkos.cpp             |   1 +
 src/KOKKOS/kokkos.h               |   1 +
 src/KOKKOS/pair_hybrid_kokkos.cpp |  14 ++-
 src/KOKKOS/pair_hybrid_kokkos.h   |   1 +
 src/KOKKOS/verlet_kokkos.cpp      | 147 +++++++++++++-----------------
 5 files changed, 79 insertions(+), 85 deletions(-)

diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp
index b1a8e07b03..56692301dd 100644
--- a/src/KOKKOS/kokkos.cpp
+++ b/src/KOKKOS/kokkos.cpp
@@ -99,6 +99,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   memoryKK = (MemoryKokkos*) memory;
 
   auto_sync = 1;
+  allow_overlap = 1;
 
   int me = 0;
   MPI_Comm_rank(world,&me);
diff --git a/src/KOKKOS/kokkos.h b/src/KOKKOS/kokkos.h
index 07d172e524..78d71b7c50 100644
--- a/src/KOKKOS/kokkos.h
+++ b/src/KOKKOS/kokkos.h
@@ -48,6 +48,7 @@ class KokkosLMP : protected Pointers {
   int neigh_thread_set;
   int neigh_transpose;
   int newtonflag;
+  int allow_overlap;
   double binsize;
 
   static int is_finalized;
diff --git a/src/KOKKOS/pair_hybrid_kokkos.cpp b/src/KOKKOS/pair_hybrid_kokkos.cpp
index e000a7199c..cb032845a5 100644
--- a/src/KOKKOS/pair_hybrid_kokkos.cpp
+++ b/src/KOKKOS/pair_hybrid_kokkos.cpp
@@ -43,6 +43,19 @@ PairHybridKokkos::PairHybridKokkos(LAMMPS *lmp) : PairHybrid(lmp)
   datamask_modify = EMPTY_MASK;
 }
 
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairHybridKokkos::init_style()
+{
+  PairHybrid::init_style();
+
+  for (int m = 0; m < nstyles; m++)
+    if (styles[m]->execution_space == Host)
+      lmp->kokkos->allow_overlap = 0;
+}
+
 /* ----------------------------------------------------------------------
   call each sub-style's compute() or compute_outer() function
   accumulate sub-style global/peratom energy/virial in hybrid
@@ -157,7 +170,6 @@ void PairHybridKokkos::compute(int eflag, int vflag)
         }
       }
     }
-
   }
 
   delete [] saved_special;
diff --git a/src/KOKKOS/pair_hybrid_kokkos.h b/src/KOKKOS/pair_hybrid_kokkos.h
index 440b6983e6..4f0407702e 100644
--- a/src/KOKKOS/pair_hybrid_kokkos.h
+++ b/src/KOKKOS/pair_hybrid_kokkos.h
@@ -40,6 +40,7 @@ class PairHybridKokkos : public PairHybrid {
   PairHybridKokkos(class LAMMPS *);
 
   void compute(int, int) override;
+  void init_style() override;
 
  private:
   DAT::t_x_array_randomread x;
diff --git a/src/KOKKOS/verlet_kokkos.cpp b/src/KOKKOS/verlet_kokkos.cpp
index 573a6118b9..c78d19a549 100644
--- a/src/KOKKOS/verlet_kokkos.cpp
+++ b/src/KOKKOS/verlet_kokkos.cpp
@@ -372,125 +372,104 @@ void VerletKokkos::run(int n)
     }
 
     bool execute_on_host = false;
-    unsigned int datamask_read_device = 0;
-    unsigned int datamask_modify_device = 0;
     unsigned int datamask_read_host = 0;
+    unsigned int datamask_exclude = 0;
+    int allow_overlap = lmp->kokkos->allow_overlap;
 
-    if (pair_compute_flag) {
-      if (force->pair->execution_space==Host) {
-        execute_on_host  = true;
-        datamask_read_host   |= force->pair->datamask_read;
-        datamask_modify_device |= force->pair->datamask_modify;
-      } else {
-        datamask_read_device   |= force->pair->datamask_read;
-        datamask_modify_device |= force->pair->datamask_modify;
-      }
-    }
-    if (atomKK->molecular && force->bond)  {
-      if (force->bond->execution_space==Host) {
-        execute_on_host  = true;
-        datamask_read_host   |= force->bond->datamask_read;
-        datamask_modify_device |= force->bond->datamask_modify;
-      } else {
-        datamask_read_device   |= force->bond->datamask_read;
-        datamask_modify_device |= force->bond->datamask_modify;
-      }
-    }
-    if (atomKK->molecular && force->angle) {
-      if (force->angle->execution_space==Host) {
-        execute_on_host  = true;
-        datamask_read_host   |= force->angle->datamask_read;
-        datamask_modify_device |= force->angle->datamask_modify;
-      } else {
-        datamask_read_device   |= force->angle->datamask_read;
-        datamask_modify_device |= force->angle->datamask_modify;
-      }
-    }
-    if (atomKK->molecular && force->dihedral) {
-      if (force->dihedral->execution_space==Host) {
-        execute_on_host  = true;
-        datamask_read_host   |= force->dihedral->datamask_read;
-        datamask_modify_device |= force->dihedral->datamask_modify;
-      } else {
-        datamask_read_device   |= force->dihedral->datamask_read;
-        datamask_modify_device |= force->dihedral->datamask_modify;
-      }
-    }
-    if (atomKK->molecular && force->improper) {
-      if (force->improper->execution_space==Host) {
-        execute_on_host  = true;
-        datamask_read_host   |= force->improper->datamask_read;
-        datamask_modify_device |= force->improper->datamask_modify;
-      } else {
-        datamask_read_device   |= force->improper->datamask_read;
-        datamask_modify_device |= force->improper->datamask_modify;
-      }
-    }
-    if (kspace_compute_flag) {
-      if (force->kspace->execution_space==Host) {
-        execute_on_host  = true;
-        datamask_read_host   |= force->kspace->datamask_read;
-        datamask_modify_device |= force->kspace->datamask_modify;
-      } else {
-        datamask_read_device   |= force->kspace->datamask_read;
-        datamask_modify_device |= force->kspace->datamask_modify;
-      }
-    }
+    if (allow_overlap && atomKK->k_f.h_view.data() != atomKK->k_f.d_view.data()) {
 
+      datamask_exclude = (F_MASK | ENERGY_MASK | VIRIAL_MASK);
+
+      if (pair_compute_flag) {
+        if (force->pair->execution_space == Host) {
+          execute_on_host = true;
+          datamask_read_host |= force->pair->datamask_read;
+        }
+      }
+      if (atomKK->molecular && force->bond)  {
+        if (force->bond->execution_space == Host) {
+          execute_on_host = true;
+          datamask_read_host |= force->bond->datamask_read;
+        }
+      }
+      if (atomKK->molecular && force->angle) {
+        if (force->angle->execution_space == Host) {
+          execute_on_host = true;
+          datamask_read_host |= force->angle->datamask_read;
+        }
+      }
+      if (atomKK->molecular && force->dihedral) {
+        if (force->dihedral->execution_space == Host) {
+          execute_on_host = true;
+          datamask_read_host |= force->dihedral->datamask_read;
+        }
+      }
+      if (atomKK->molecular && force->improper) {
+        if (force->improper->execution_space == Host) {
+          execute_on_host = true;
+          datamask_read_host |= force->improper->datamask_read;
+        }
+      }
+      if (kspace_compute_flag) {
+        if (force->kspace->execution_space == Host) {
+          execute_on_host = true;
+          datamask_read_host |= force->kspace->datamask_read;
+        }
+      }
+    }
 
     if (pair_compute_flag) {
       atomKK->sync(force->pair->execution_space,force->pair->datamask_read);
-      atomKK->sync(force->pair->execution_space,~(~force->pair->datamask_read|(F_MASK | ENERGY_MASK | VIRIAL_MASK)));
+      atomKK->sync(force->pair->execution_space,~(~force->pair->datamask_read|datamask_exclude));
       force->pair->compute(eflag,vflag);
       atomKK->modified(force->pair->execution_space,force->pair->datamask_modify);
-      atomKK->modified(force->pair->execution_space,~(~force->pair->datamask_modify|(F_MASK | ENERGY_MASK | VIRIAL_MASK)));
+      atomKK->modified(force->pair->execution_space,~(~force->pair->datamask_modify|datamask_exclude));
       timer->stamp(Timer::PAIR);
     }
 
-      if (execute_on_host) {
-        if (pair_compute_flag && force->pair->datamask_modify!=(F_MASK | ENERGY_MASK | VIRIAL_MASK))
-          Kokkos::fence();
-        atomKK->sync_overlapping_device(Host,~(~datamask_read_host|(F_MASK | ENERGY_MASK | VIRIAL_MASK)));
-        if (pair_compute_flag && force->pair->execution_space!=Host) {
-          Kokkos::deep_copy(LMPHostType(),atomKK->k_f.h_view,0.0);
-        }
+    if (execute_on_host) {
+      if (pair_compute_flag && force->pair->datamask_modify != datamask_exclude)
+        Kokkos::fence();
+      atomKK->sync_overlapping_device(Host,~(~datamask_read_host|datamask_exclude));
+      if (pair_compute_flag && force->pair->execution_space != Host) {
+        Kokkos::deep_copy(LMPHostType(),atomKK->k_f.h_view,0.0);
+      }
     }
 
     if (atomKK->molecular) {
       if (force->bond) {
-        atomKK->sync(force->bond->execution_space,~(~force->bond->datamask_read|(F_MASK | ENERGY_MASK | VIRIAL_MASK)));
+        atomKK->sync(force->bond->execution_space,~(~force->bond->datamask_read|datamask_exclude));
         force->bond->compute(eflag,vflag);
-        atomKK->modified(force->bond->execution_space,~(~force->bond->datamask_modify|(F_MASK | ENERGY_MASK | VIRIAL_MASK)));
+        atomKK->modified(force->bond->execution_space,~(~force->bond->datamask_modify|datamask_exclude));
       }
       if (force->angle) {
-        atomKK->sync(force->angle->execution_space,~(~force->angle->datamask_read|(F_MASK | ENERGY_MASK | VIRIAL_MASK)));
+        atomKK->sync(force->angle->execution_space,~(~force->angle->datamask_read|datamask_exclude));
         force->angle->compute(eflag,vflag);
-        atomKK->modified(force->angle->execution_space,~(~force->angle->datamask_modify|(F_MASK | ENERGY_MASK | VIRIAL_MASK)));
+        atomKK->modified(force->angle->execution_space,~(~force->angle->datamask_modify|datamask_exclude));
       }
       if (force->dihedral) {
-        atomKK->sync(force->dihedral->execution_space,~(~force->dihedral->datamask_read|(F_MASK | ENERGY_MASK | VIRIAL_MASK)));
+        atomKK->sync(force->dihedral->execution_space,~(~force->dihedral->datamask_read|datamask_exclude));
         force->dihedral->compute(eflag,vflag);
-        atomKK->modified(force->dihedral->execution_space,~(~force->dihedral->datamask_modify|(F_MASK | ENERGY_MASK | VIRIAL_MASK)));
+        atomKK->modified(force->dihedral->execution_space,~(~force->dihedral->datamask_modify|datamask_exclude));
       }
       if (force->improper) {
-        atomKK->sync(force->improper->execution_space,~(~force->improper->datamask_read|(F_MASK | ENERGY_MASK | VIRIAL_MASK)));
+        atomKK->sync(force->improper->execution_space,~(~force->improper->datamask_read|datamask_exclude));
         force->improper->compute(eflag,vflag);
-        atomKK->modified(force->improper->execution_space,~(~force->improper->datamask_modify|(F_MASK | ENERGY_MASK | VIRIAL_MASK)));
+        atomKK->modified(force->improper->execution_space,~(~force->improper->datamask_modify|datamask_exclude));
       }
       timer->stamp(Timer::BOND);
     }
 
     if (kspace_compute_flag) {
-      atomKK->sync(force->kspace->execution_space,~(~force->kspace->datamask_read|(F_MASK | ENERGY_MASK | VIRIAL_MASK)));
+      atomKK->sync(force->kspace->execution_space,~(~force->kspace->datamask_read|datamask_exclude));
       force->kspace->compute(eflag,vflag);
-      atomKK->modified(force->kspace->execution_space,~(~force->kspace->datamask_modify|(F_MASK | ENERGY_MASK | VIRIAL_MASK)));
+      atomKK->modified(force->kspace->execution_space,~(~force->kspace->datamask_modify|datamask_exclude));
       timer->stamp(Timer::KSPACE);
     }
 
-    if (execute_on_host && atomKK->k_f.h_view.data() != atomKK->k_f.d_view.data()) {
-      if (f_merge_copy.extent(0)<atomKK->k_f.extent(0)) {
+    if (execute_on_host) {
+      if (f_merge_copy.extent(0) < atomKK->k_f.extent(0))
         f_merge_copy = DAT::t_f_array("VerletKokkos::f_merge_copy",atomKK->k_f.extent(0));
-      }
       f = atomKK->k_f.d_view;
       Kokkos::deep_copy(LMPHostType(),f_merge_copy,atomKK->k_f.h_view);
       Kokkos::parallel_for(atomKK->k_f.extent(0),

From 361e9f3ea5406bbff6422124a0c2ab55a695f557 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 3 Feb 2023 20:23:41 -0500
Subject: [PATCH 310/488] avoid illegal memory access in destructor after
 variables have been deleted

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

diff --git a/src/variable.cpp b/src/variable.cpp
index b1bb27bb48..098067b867 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -1179,6 +1179,9 @@ void Variable::remove(int n)
     dvalue[i-1] = dvalue[i];
   }
   nvar--;
+  data[nvar] = nullptr;
+  reader[nvar] = nullptr;
+  names[nvar] = nullptr;
 }
 
 /* ----------------------------------------------------------------------

From b7d316031df495cfc1fc1ec247b9801aa44f53f7 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 3 Feb 2023 20:39:47 -0500
Subject: [PATCH 311/488] nullify freed pointers in list of dump data

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

diff --git a/src/output.cpp b/src/output.cpp
index 8f09482be7..e79bb70c97 100644
--- a/src/output.cpp
+++ b/src/output.cpp
@@ -832,6 +832,8 @@ void Output::delete_dump(const std::string &id)
     ivar_dump[i-1] = ivar_dump[i];
   }
   ndump--;
+  dump[ndump] = nullptr;
+  var_dump[ndump] = nullptr;
 }
 
 /* ----------------------------------------------------------------------

From c9442c591c9afdd5f0fbb772ae3e8a4b500fec0e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 5 Feb 2023 03:01:46 -0500
Subject: [PATCH 312/488] re-enable new neighbor lists for CUDA 12.0 and later

---
 lib/gpu/lal_neighbor.h | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/lib/gpu/lal_neighbor.h b/lib/gpu/lal_neighbor.h
index 5b569f804a..7fb4982d63 100644
--- a/lib/gpu/lal_neighbor.h
+++ b/lib/gpu/lal_neighbor.h
@@ -26,8 +26,8 @@
 
 #if !defined(USE_OPENCL) && !defined(USE_HIP)
 #ifndef LAL_USE_OLD_NEIGHBOR
-// Issue with incorrect results with CUDA >= 11.2
-#if (CUDA_VERSION > 11019)
+// Issue with incorrect results with CUDA >= 11.2 and pre-12.0
+#if (CUDA_VERSION > 11019) && (CUDA_VERSION < 12000)
 #define LAL_USE_OLD_NEIGHBOR
 #endif
 #endif

From 0a1c2bccccec808e4617a5feca1f3767809a32c6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 6 Feb 2023 18:40:07 -0500
Subject: [PATCH 313/488] fix failing unit tests with OpenCL

---
 lib/gpu/lal_beck.cu    |  8 ++++----
 lib/gpu/lal_colloid.cu | 16 ++++++++--------
 2 files changed, 12 insertions(+), 12 deletions(-)

diff --git a/lib/gpu/lal_beck.cu b/lib/gpu/lal_beck.cu
index a2a15e4d21..12f1314c52 100644
--- a/lib/gpu/lal_beck.cu
+++ b/lib/gpu/lal_beck.cu
@@ -88,7 +88,7 @@ __kernel void k_beck(const __global numtyp4 *restrict x_,
         numtyp alphaij = beck1[mtype].y;
         numtyp betaij = beck1[mtype].z;
         numtyp term1 = aaij*aaij + rsq;
-        numtyp term2 = pow(term1,(numtyp)-5.0);
+        numtyp term2 = (numtyp)1.0/(term1*term1*term1*term1*term1); // ucl_powr(term1,(numtyp)-5.0);
         numtyp term3 = (numtyp)21.672 + (numtyp)30.0*aaij*aaij + (numtyp)6.0*rsq;
         numtyp term4 = alphaij + r5*betaij;
         numtyp term5 = alphaij + (numtyp)6.0*r5*betaij;
@@ -102,7 +102,7 @@ __kernel void k_beck(const __global numtyp4 *restrict x_,
         f.z+=delz*force;
 
         if (EVFLAG && eflag) {
-          numtyp term6 = pow(term1,(numtyp)-3);
+          numtyp term6 = (numtyp)1.0/(term1*term1*term1); //ucl_powr(term1,(numtyp)-3);
           numtyp term1inv = ucl_recip(term1);
           numtyp e = beck2[mtype].x*ucl_exp((numtyp)-1.0*r*term4);
           e -= beck2[mtype].y*term6*((numtyp)1.0+((numtyp)2.709+(numtyp)3.0*aaij*aaij)*term1inv);
@@ -193,7 +193,7 @@ __kernel void k_beck_fast(const __global numtyp4 *restrict x_,
         numtyp alphaij = beck1[mtype].y;
         numtyp betaij = beck1[mtype].z;
         numtyp term1 = aaij*aaij + rsq;
-        numtyp term2 = pow(term1,(numtyp)-5.0);
+        numtyp term2 = (numtyp)1.0/(term1*term1*term1*term1*term1); //ucl_powr(term1,(numtyp)-5.0);
         numtyp term3 = (numtyp)21.672 + (numtyp)30.0*aaij*aaij + (numtyp)6.0*rsq;
         numtyp term4 = alphaij + r5*betaij;
         numtyp term5 = alphaij + (numtyp)6.0*r5*betaij;
@@ -207,7 +207,7 @@ __kernel void k_beck_fast(const __global numtyp4 *restrict x_,
         f.z+=delz*force;
 
         if (EVFLAG && eflag) {
-          numtyp term6 = pow(term1,(numtyp)-3);
+          numtyp term6 = (numtyp)1.0/(term1*term1*term1); //ucl_powr(term1,(numtyp)-3);
           numtyp term1inv = ucl_recip(term1);
           numtyp e = beck2[mtype].x*ucl_exp((numtyp)-1.0*r*term4);
           e -= beck2[mtype].y*term6*((numtyp)1.0+((numtyp)2.709+(numtyp)3.0*aaij*aaij)*term1inv);
diff --git a/lib/gpu/lal_colloid.cu b/lib/gpu/lal_colloid.cu
index 8a20f0c400..f59215e882 100644
--- a/lib/gpu/lal_colloid.cu
+++ b/lib/gpu/lal_colloid.cu
@@ -123,10 +123,10 @@ __kernel void k_colloid(const __global numtyp4 *restrict x_,
           K[6] = K[2]-r;
           K[7] = ucl_recip(K[3]*K[4]);
           K[8] = ucl_recip(K[5]*K[6]);
-          g[0] = ucl_powr(K[3],(numtyp)-7.0);
-          g[1] = -ucl_powr(-K[4],(numtyp)-7.0);
-          g[2] = ucl_powr(K[5],(numtyp)-7.0);
-          g[3] = -ucl_powr(-K[6],(numtyp)-7.0);
+          g[0] = (numtyp)1.0/(K[3]*K[3]*K[3]*K[3]*K[3]*K[3]*K[3]);  // ucl_powr(K[3],(numtyp)-7.0);
+          g[1] = (numtyp)1.0/(K[4]*K[4]*K[4]*K[4]*K[4]*K[4]*K[4]);  //-ucl_powr(-K[4],(numtyp)-7.0);
+          g[2] = (numtyp)1.0/(K[5]*K[5]*K[5]*K[5]*K[5]*K[5]*K[5]);  // ucl_powr(K[5],(numtyp)-7.0);
+          g[3] = (numtyp)1.0/(K[6]*K[6]*K[6]*K[6]*K[6]*K[6]*K[6]);  //-ucl_powr(-K[6],(numtyp)-7.0);
           h[0] = ((K[3]+(numtyp)5.0*K[1])*K[3]+(numtyp)30.0*K[0])*g[0];
           h[1] = ((K[4]+(numtyp)5.0*K[1])*K[4]+(numtyp)30.0*K[0])*g[1];
           h[2] = ((K[5]+(numtyp)5.0*K[2])*K[5]-(numtyp)30.0*K[0])*g[2];
@@ -290,10 +290,10 @@ __kernel void k_colloid_fast(const __global numtyp4 *restrict x_,
           K[6] = K[2]-r;
           K[7] = ucl_recip(K[3]*K[4]);
           K[8] = ucl_recip(K[5]*K[6]);
-          g[0] = ucl_powr(K[3],(numtyp)-7.0);
-          g[1] = -ucl_powr(-K[4],(numtyp)-7.0);
-          g[2] = ucl_powr(K[5],(numtyp)-7.0);
-          g[3] = -ucl_powr(-K[6],(numtyp)-7.0);
+          g[0] = (numtyp)1.0/(K[3]*K[3]*K[3]*K[3]*K[3]*K[3]*K[3]);  // ucl_powr(K[3],(numtyp)-7.0);
+          g[1] = (numtyp)1.0/(K[4]*K[4]*K[4]*K[4]*K[4]*K[4]*K[4]);  //-ucl_powr(-K[4],(numtyp)-7.0);
+          g[2] = (numtyp)1.0/(K[5]*K[5]*K[5]*K[5]*K[5]*K[5]*K[5]);  // ucl_powr(K[5],(numtyp)-7.0);
+          g[3] = (numtyp)1.0/(K[6]*K[6]*K[6]*K[6]*K[6]*K[6]*K[6]);  //-ucl_powr(-K[6],(numtyp)-7.0);
           h[0] = ((K[3]+(numtyp)5.0*K[1])*K[3]+(numtyp)30.0*K[0])*g[0];
           h[1] = ((K[4]+(numtyp)5.0*K[1])*K[4]+(numtyp)30.0*K[0])*g[1];
           h[2] = ((K[5]+(numtyp)5.0*K[2])*K[5]-(numtyp)30.0*K[0])*g[2];

From 8b34d65970fdde315e095eb6968f5ef55889610a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 6 Feb 2023 23:59:15 -0500
Subject: [PATCH 314/488] add download fallback handling

---
 cmake/Modules/Documentation.cmake | 19 +++++++++++++++----
 1 file changed, 15 insertions(+), 4 deletions(-)

diff --git a/cmake/Modules/Documentation.cmake b/cmake/Modules/Documentation.cmake
index cffc8888d1..46295feea3 100644
--- a/cmake/Modules/Documentation.cmake
+++ b/cmake/Modules/Documentation.cmake
@@ -56,14 +56,25 @@ if(BUILD_DOC)
   )
 
   set(MATHJAX_URL "https://github.com/mathjax/MathJax/archive/3.1.3.tar.gz" CACHE STRING "URL for MathJax tarball")
-  set(MATHJAX_MD5 "d1c98c746888bfd52ca8ebc10704f92f" CACHE STRING "MD5 checksum of MathJax tarball")
+  set(MATHJAX_MD5 "b81661c6e6ba06278e6ae37b30b0c492" CACHE STRING "MD5 checksum of MathJax tarball")
   mark_as_advanced(MATHJAX_URL)
+  GetFallbackURL(MATHJAX_URL MATHJAX_FALLBACK)
 
   # download mathjax distribution and unpack to folder "mathjax"
   if(NOT EXISTS ${DOC_BUILD_STATIC_DIR}/mathjax/es5)
-    file(DOWNLOAD ${MATHJAX_URL}
-      "${CMAKE_CURRENT_BINARY_DIR}/mathjax.tar.gz"
-      EXPECTED_MD5 ${MATHJAX_MD5})
+    if(EXISTS ${CMAKE_CURRENT_BINARY_DIR}/mathjax.tar.gz)
+      file(MD5 ${CMAKE_CURRENT_BINARY_DIR}/mathjax.tar.gz)
+    endif()
+    if(NOT "${DL_MD5}" STREQUAL "${MATHJAX_MD5}")
+      file(DOWNLOAD ${MATHJAX_URL} "${CMAKE_CURRENT_BINARY_DIR}/mathjax.tar.gz" STATUS DL_STATUS SHOW_PROGRESS)
+      file(MD5 ${CMAKE_CURRENT_BINARY_DIR}/mathjax.tar.gz DL_MD5)
+      if((NOT DL_STATUS EQUAL 0) OR (NOT "${DL_MD5}" STREQUAL "${MATHJAX_MD5}"))
+        message(WARNING "Download from primary URL ${MATHJAX_URL} failed\nTrying fallback URL ${MATHJAX_FALLBACK}")
+        file(DOWNLOAD ${MATHJAX_FALLBACK} ${CMAKE_BINARY_DIR}/libpace.tar.gz EXPECTED_HASH MD5=${MATHJAX_MD5} SHOW_PROGRESS)
+      endif()
+    else()
+      message(STATUS "Using already downloaded archive ${CMAKE_BINARY_DIR}/libpace.tar.gz")
+    endif()
     execute_process(COMMAND ${CMAKE_COMMAND} -E tar xzf mathjax.tar.gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
     file(GLOB MATHJAX_VERSION_DIR ${CONFIGURE_DEPENDS} ${CMAKE_CURRENT_BINARY_DIR}/MathJax-*)
     execute_process(COMMAND ${CMAKE_COMMAND} -E rename ${MATHJAX_VERSION_DIR} ${DOC_BUILD_STATIC_DIR}/mathjax)

From 9e0a9e2601a9e6ad0541059cc980b7ef84a92f78 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 6 Feb 2023 23:59:24 -0500
Subject: [PATCH 315/488] correct logic

---
 cmake/Modules/Packages/ML-PACE.cmake | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/cmake/Modules/Packages/ML-PACE.cmake b/cmake/Modules/Packages/ML-PACE.cmake
index d25a25739b..5f1bf0c1c2 100644
--- a/cmake/Modules/Packages/ML-PACE.cmake
+++ b/cmake/Modules/Packages/ML-PACE.cmake
@@ -16,9 +16,9 @@ if(NOT "${DL_MD5}" STREQUAL "${PACELIB_MD5}")
   if((NOT DL_STATUS EQUAL 0) OR (NOT "${DL_MD5}" STREQUAL "${PACELIB_MD5}"))
     message(WARNING "Download from primary URL ${PACELIB_URL} failed\nTrying fallback URL ${PACELIB_FALLBACK}")
     file(DOWNLOAD ${PACELIB_FALLBACK} ${CMAKE_BINARY_DIR}/libpace.tar.gz EXPECTED_HASH MD5=${PACELIB_MD5} SHOW_PROGRESS)
-  else()
-    message(STATUS "Using already downloaded archive ${CMAKE_BINARY_DIR}/libpace.tar.gz")
   endif()
+else()
+  message(STATUS "Using already downloaded archive ${CMAKE_BINARY_DIR}/libpace.tar.gz")
 endif()
 
 # uncompress downloaded sources

From a95ff20647b74375d9743789b978ec84b6456cb6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 7 Feb 2023 08:33:41 -0500
Subject: [PATCH 316/488] swap nvcc default arch from Maxwell to Pascal

This is to avoid deprecation warnings with CUDA 11.6 and later
---
 lib/kokkos/bin/nvcc_wrapper | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/lib/kokkos/bin/nvcc_wrapper b/lib/kokkos/bin/nvcc_wrapper
index da0aca1088..1bb3541ae8 100755
--- a/lib/kokkos/bin/nvcc_wrapper
+++ b/lib/kokkos/bin/nvcc_wrapper
@@ -13,7 +13,7 @@
 # by using the usual arguments (e.g., -arch=sm_30 -ccbin icpc).
 
 #default_arch="sm_35"
-default_arch="sm_50"
+default_arch="sm_60"
 
 #
 # The default C++ compiler.

From 97ddc5917c7d9e63aac2f57380c72d27f1ec8a6a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 7 Feb 2023 17:31:43 -0500
Subject: [PATCH 317/488] another OpenCL bugfix attempt from Trung

---
 lib/gpu/lal_mie.cu              |  8 ++++----
 lib/gpu/lal_preprocessor.h      |  2 ++
 lib/gpu/lal_tersoff_extra.h     | 28 +++++++++++++++-------------
 lib/gpu/lal_tersoff_mod_extra.h | 22 ++++++++++++----------
 lib/gpu/lal_tersoff_zbl_extra.h | 32 +++++++++++++++++---------------
 lib/gpu/lal_vashishta.cu        |  2 +-
 6 files changed, 51 insertions(+), 43 deletions(-)

diff --git a/lib/gpu/lal_mie.cu b/lib/gpu/lal_mie.cu
index fedfaf157a..61ac742321 100644
--- a/lib/gpu/lal_mie.cu
+++ b/lib/gpu/lal_mie.cu
@@ -83,8 +83,8 @@ __kernel void k_mie(const __global numtyp4 *restrict x_,
       int mtype=itype*lj_types+jtype;
       if (rsq<mie3[mtype].w) {
         numtyp r2inv = ucl_recip(rsq);
-        numtyp rgamA = pow(r2inv,(mie1[mtype].z/(numtyp)2.0));
-        numtyp rgamR = pow(r2inv,(mie1[mtype].w/(numtyp)2.0));
+        numtyp rgamA = ucl_powr(r2inv,(mie1[mtype].z/(numtyp)2.0));
+        numtyp rgamR = ucl_powr(r2inv,(mie1[mtype].w/(numtyp)2.0));
         numtyp forcemie =  (mie1[mtype].x*rgamR - mie1[mtype].y*rgamA);
         numtyp force = factor_lj*forcemie*r2inv;
 
@@ -177,8 +177,8 @@ __kernel void k_mie_fast(const __global numtyp4 *restrict x_,
 
       if (rsq<mie3[mtype].w) {
         numtyp r2inv = ucl_recip(rsq);
-        numtyp rgamA = pow(r2inv,(mie1[mtype].z/(numtyp)2.0));
-        numtyp rgamR = pow(r2inv,(mie1[mtype].w/(numtyp)2.0));
+        numtyp rgamA = ucl_powr(r2inv,(mie1[mtype].z/(numtyp)2.0));
+        numtyp rgamR = ucl_powr(r2inv,(mie1[mtype].w/(numtyp)2.0));
         numtyp forcemie =  (mie1[mtype].x*rgamR - mie1[mtype].y*rgamA);
         numtyp force = factor_lj*forcemie*r2inv;
 
diff --git a/lib/gpu/lal_preprocessor.h b/lib/gpu/lal_preprocessor.h
index 12cf6345c2..973067baf7 100644
--- a/lib/gpu/lal_preprocessor.h
+++ b/lib/gpu/lal_preprocessor.h
@@ -170,6 +170,7 @@
 #if defined(FAST_MATH) && !defined(_DOUBLE_DOUBLE)
 
 #define ucl_exp native_exp
+#define ucl_pow native_pow
 #define ucl_powr native_powr
 #define ucl_rsqrt native_rsqrt
 #define ucl_sqrt native_sqrt
@@ -178,6 +179,7 @@
 #else
 
 #define ucl_exp exp
+#define ucl_pow pow
 #define ucl_powr powr
 #define ucl_rsqrt rsqrt
 #define ucl_sqrt sqrt
diff --git a/lib/gpu/lal_tersoff_extra.h b/lib/gpu/lal_tersoff_extra.h
index 9fe2c63176..87b00bd6f1 100644
--- a/lib/gpu/lal_tersoff_extra.h
+++ b/lib/gpu/lal_tersoff_extra.h
@@ -36,14 +36,16 @@ ucl_inline void vec3_add(const numtyp x[3], const numtyp y[3], numtyp z[3])
   z[0] = x[0]+y[0]; z[1] = x[1]+y[1]; z[2] = x[2]+y[2];
 }
 
-ucl_inline void vec3_scale(const numtyp k, const numtyp x[3], numtyp y[3])
+ucl_inline void vec3_scale(const numtyp k, numtyp x[3], numtyp y[3])
 {
+  // return y = k * x  (y can be at the same address as x)
   y[0] = k*x[0]; y[1] = k*x[1]; y[2] = k*x[2];
 }
 
-ucl_inline void vec3_scaleadd(const numtyp k, const numtyp x[3],
+ucl_inline void vec3_scaleadd(const numtyp k, numtyp x[3],
                               const numtyp y[3], numtyp z[3])
 {
+ // return z = k * x + y  (z can be at the same address as x)
   z[0] = k*x[0]+y[0]; z[1] = k*x[1]+y[1]; z[2] = k*x[2]+y[2];
 }
 
@@ -83,9 +85,9 @@ ucl_inline void costheta_d(const numtyp cos_theta,
                            const numtyp rij,
                            const numtyp rik_hat[3],
                            const numtyp rik,
-                           numtyp *dri,
-                           numtyp *drj,
-                           numtyp *drk)
+                           numtyp dri[3],
+                           numtyp drj[3],
+                           numtyp drk[3])
 {
   // first element is derivative wrt Ri, second wrt Rj, third wrt Rk
   vec3_scaleadd(-cos_theta,rij_hat,rik_hat,drj);
@@ -167,13 +169,13 @@ ucl_inline numtyp ters_bij_d(const numtyp zeta,
 {
   const numtyp tmp = param_beta * zeta;
   if (tmp > param_c1) {
-    *ans_d = param_beta * (numtyp)-0.5*ucl_powr(tmp,(numtyp)-1.5);
+    *ans_d = param_beta * (numtyp)-0.5*ucl_pow(tmp,(numtyp)-1.5);
     return ucl_rsqrt(tmp);
   }
   if (tmp > param_c2) {
-    const numtyp ptmp = ucl_powr(tmp,-param_powern);
+    const numtyp ptmp = ucl_pow(tmp,-param_powern);
     const numtyp i2n = ucl_recip((numtyp)2.0 * param_powern);
-    *ans_d = param_beta * ((numtyp)-0.5*ucl_powr(tmp,(numtyp)-1.5) *
+    *ans_d = param_beta * ((numtyp)-0.5*ucl_pow(tmp,(numtyp)-1.5) *
                            ((numtyp)1.0 - ((numtyp)1.0 + (numtyp)1.0 * i2n) *
                             ptmp));
     return ((numtyp)1.0 - ptmp * i2n)*ucl_rsqrt(tmp);
@@ -183,14 +185,14 @@ ucl_inline numtyp ters_bij_d(const numtyp zeta,
     return (numtyp)1.0;
   }
   if (tmp < param_c3) {
-    *ans_d = (numtyp)-0.5*param_beta * ucl_powr(tmp,param_powern-(numtyp)1.0);
-    return (numtyp)1.0 - ucl_powr(tmp,param_powern)/((numtyp)2.0*param_powern);
+    *ans_d = (numtyp)-0.5*param_beta * ucl_pow(tmp,param_powern-(numtyp)1.0);
+    return (numtyp)1.0 - ucl_pow(tmp,param_powern)/((numtyp)2.0*param_powern);
   }
-  const numtyp tmp_n = (numtyp)1.0+ucl_powr(tmp,param_powern);
+  const numtyp tmp_n = (numtyp)1.0+ucl_pow(tmp,param_powern);
   const numtyp i2n = -ucl_recip((numtyp)2.0*param_powern);
-  *ans_d = (numtyp)-0.5*ucl_powr(tmp_n,(numtyp)-1.0+i2n)*(tmp_n-(numtyp)1.0)/
+  *ans_d = (numtyp)-0.5*ucl_pow(tmp_n,(numtyp)-1.0+i2n)*(tmp_n-(numtyp)1.0)/
     zeta;
-  return ucl_powr(tmp_n, i2n);
+  return ucl_pow(tmp_n, i2n);
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/lib/gpu/lal_tersoff_mod_extra.h b/lib/gpu/lal_tersoff_mod_extra.h
index fb658cb0da..abf9e5dcd0 100644
--- a/lib/gpu/lal_tersoff_mod_extra.h
+++ b/lib/gpu/lal_tersoff_mod_extra.h
@@ -36,14 +36,16 @@ ucl_inline void vec3_add(const numtyp x[3], const numtyp y[3], numtyp z[3])
   z[0] = x[0]+y[0]; z[1] = x[1]+y[1]; z[2] = x[2]+y[2];
 }
 
-ucl_inline void vec3_scale(const numtyp k, const numtyp x[3], numtyp y[3])
+ucl_inline void vec3_scale(const numtyp k, numtyp x[3], numtyp y[3])
 {
+  // return y = k * x  (y can be x)
   y[0] = k*x[0]; y[1] = k*x[1]; y[2] = k*x[2];
 }
 
-ucl_inline void vec3_scaleadd(const numtyp k, const numtyp x[3],
+ucl_inline void vec3_scaleadd(const numtyp k, numtyp x[3],
                               const numtyp y[3], numtyp z[3])
 {
+  // return z = k * x + y  (z can be x)
   z[0] = k*x[0]+y[0]; z[1] = k*x[1]+y[1]; z[2] = k*x[2]+y[2];
 }
 
@@ -84,9 +86,9 @@ ucl_inline void costheta_d(const numtyp rij_hat[3],
                            const numtyp rij,
                            const numtyp rik_hat[3],
                            const numtyp rik,
-                           numtyp *dri,
-                           numtyp *drj,
-                           numtyp *drk)
+                           numtyp dri[3],
+                           numtyp drj[3],
+                           numtyp drk[3])
 {
   // first element is derivative wrt Ri, second wrt Rj, third wrt Rk
 
@@ -163,9 +165,9 @@ ucl_inline numtyp ters_bij(const numtyp zeta,
 {
   numtyp tmp = param_beta * zeta;
   if (tmp > param_ca1)
-    return ucl_powr(tmp, -param_powern/((numtyp)2.0*param_powern_del));
+    return ucl_pow(tmp, -param_powern/((numtyp)2.0*param_powern_del));
   if (tmp < param_ca4) return (numtyp)1.0;
-  return ucl_powr((numtyp)1.0 + ucl_powr(tmp,param_powern),
+  return ucl_pow((numtyp)1.0 + ucl_pow(tmp,param_powern),
     (numtyp)-1.0/((numtyp)2.0*param_powern_del));
 }
 
@@ -180,12 +182,12 @@ ucl_inline numtyp ters_bij_d(const numtyp zeta,
 {
   numtyp tmp = param_beta * zeta;
   if (tmp > param_ca1) return (numtyp)-0.5*(param_powern/param_powern_del) *
-          ucl_powr(tmp,(numtyp)-0.5*(param_powern/param_powern_del)) / zeta;
+          ucl_pow(tmp,(numtyp)-0.5*(param_powern/param_powern_del)) / zeta;
   if (tmp < param_ca4) return (numtyp)0.0;
 
-  numtyp tmp_n = ucl_powr(tmp,param_powern);
+  numtyp tmp_n = ucl_pow(tmp,param_powern);
   return (numtyp)-0.5 *(param_powern/param_powern_del) *
-          ucl_powr((numtyp)1.0+tmp_n, (numtyp)-1.0-((numtyp)1.0 /
+          ucl_pow((numtyp)1.0+tmp_n, (numtyp)-1.0-((numtyp)1.0 /
     ((numtyp)2.0*param_powern_del)))*tmp_n / zeta;
 }
 
diff --git a/lib/gpu/lal_tersoff_zbl_extra.h b/lib/gpu/lal_tersoff_zbl_extra.h
index 9e5bcb10b4..d9b691fdfa 100644
--- a/lib/gpu/lal_tersoff_zbl_extra.h
+++ b/lib/gpu/lal_tersoff_zbl_extra.h
@@ -37,14 +37,16 @@ ucl_inline void vec3_add(const numtyp x[3], const numtyp y[3], numtyp z[3])
   z[0] = x[0]+y[0]; z[1] = x[1]+y[1]; z[2] = x[2]+y[2];
 }
 
-ucl_inline void vec3_scale(const numtyp k, const numtyp x[3], numtyp y[3])
+ucl_inline void vec3_scale(const numtyp k, numtyp x[3], numtyp y[3])
 {
+  // return y = k * x  (y can be at the same address as x)
   y[0] = k*x[0]; y[1] = k*x[1]; y[2] = k*x[2];
 }
 
-ucl_inline void vec3_scaleadd(const numtyp k, const numtyp x[3],
+ucl_inline void vec3_scaleadd(const numtyp k, numtyp x[3],
                               const numtyp y[3], numtyp z[3])
 {
+  // return z = k * x + y  (z can be at the same address as x)
   z[0] = k*x[0]+y[0]; z[1] = k*x[1]+y[1]; z[2] = k*x[2]+y[2];
 }
 
@@ -85,9 +87,9 @@ ucl_inline void costheta_d(const numtyp rij_hat[3],
                            const numtyp rij,
                            const numtyp rik_hat[3],
                            const numtyp rik,
-                           numtyp *dri,
-                           numtyp *drj,
-                           numtyp *drk)
+                           numtyp dri[3],
+                           numtyp drj[3],
+                           numtyp drk[3])
 {
   // first element is derivative wrt Ri, second wrt Rj, third wrt Rk
 
@@ -187,12 +189,12 @@ ucl_inline numtyp ters_bij(const numtyp zeta,
   numtyp tmp = param_beta * zeta;
   if (tmp > param_c1) return ucl_rsqrt(tmp);
   if (tmp > param_c2)
-    return ((numtyp)1.0 - ucl_powr(tmp,-param_powern) /
+    return ((numtyp)1.0 - ucl_pow(tmp,-param_powern) /
       ((numtyp)2.0*param_powern))*ucl_rsqrt(tmp);
   if (tmp < param_c4) return (numtyp)1.0;
   if (tmp < param_c3)
-    return (numtyp)1.0 - ucl_powr(tmp,param_powern)/((numtyp)2.0*param_powern);
-  return ucl_powr((numtyp)1.0 + ucl_powr(tmp,param_powern),
+    return (numtyp)1.0 - ucl_pow(tmp,param_powern)/((numtyp)2.0*param_powern);
+  return ucl_pow((numtyp)1.0 + ucl_pow(tmp,param_powern),
     (numtyp)-1.0/((numtyp)2.0*param_powern));
 }
 
@@ -208,19 +210,19 @@ ucl_inline numtyp ters_bij_d(const numtyp zeta,
 {
   numtyp tmp = param_beta * zeta;
   if (tmp > param_c1)
-    return param_beta * (numtyp)-0.5*ucl_powr(tmp,(numtyp)-1.5);
+    return param_beta * (numtyp)-0.5*ucl_pow(tmp,(numtyp)-1.5);
   if (tmp > param_c2)
-    return param_beta * ((numtyp)-0.5*ucl_powr(tmp,(numtyp)-1.5) *
+    return param_beta * ((numtyp)-0.5*ucl_pow(tmp,(numtyp)-1.5) *
     // error in negligible 2nd term fixed 9/30/2015
                 // (1.0 - 0.5*(1.0 +  1.0/(2.0*param->powern)) *
       ((numtyp)1.0 - ((numtyp)1.0 + (numtyp)1.0 /((numtyp)2.0 * param_powern)) *
-       ucl_powr(tmp,-param_powern)));
+       ucl_pow(tmp,-param_powern)));
   if (tmp < param_c4) return (numtyp)0.0;
   if (tmp < param_c3)
-    return (numtyp)-0.5*param_beta * ucl_powr(tmp,param_powern-(numtyp)1.0);
+    return (numtyp)-0.5*param_beta * ucl_pow(tmp,param_powern-(numtyp)1.0);
 
-  numtyp tmp_n = ucl_powr(tmp,param_powern);
-  return (numtyp)-0.5 * ucl_powr((numtyp)1.0+tmp_n, (numtyp) -
+  numtyp tmp_n = ucl_pow(tmp,param_powern);
+  return (numtyp)-0.5 * ucl_pow((numtyp)1.0+tmp_n, (numtyp) -
     (numtyp)1.0-((numtyp)1.0 / ((numtyp)2.0 * param_powern)))*tmp_n / zeta;
 }
 
@@ -474,7 +476,7 @@ ucl_inline void repulsive(const numtyp param_bigr,
 
   numtyp esq = global_e*global_e;
   numtyp a_ij = ((numtyp)0.8854*global_a_0) /
-    (ucl_powr(param_Z_i,(numtyp)0.23) + ucl_powr(param_Z_j,(numtyp)0.23));
+    (ucl_pow(param_Z_i,(numtyp)0.23) + ucl_pow(param_Z_j,(numtyp)0.23));
   numtyp premult = (param_Z_i * param_Z_j * esq)/((numtyp)4.0*MY_PI*global_epsilon_0);
   numtyp r_ov_a = r/a_ij;
   numtyp t1 = (numtyp)0.1818*ucl_exp((numtyp)-3.2*r_ov_a);
diff --git a/lib/gpu/lal_vashishta.cu b/lib/gpu/lal_vashishta.cu
index 6c9ba14b4a..f4595f4715 100644
--- a/lib/gpu/lal_vashishta.cu
+++ b/lib/gpu/lal_vashishta.cu
@@ -353,7 +353,7 @@ __kernel void k_vashishta(const __global numtyp4 *restrict x_,
         numtyp r4inv = rinvsq*rinvsq;
         numtyp r6inv = rinvsq*r4inv;
 
-        numtyp reta = pow(r,-param1_eta);
+        numtyp reta = ucl_powr(r,-param1_eta);
         numtyp lam1r = r*param1_lam1inv;
         numtyp lam4r = r*param1_lam4inv;
         numtyp vc2 = param1_zizj * ucl_exp(-lam1r)/r;

From 6471d781d0f5079108267e446448e08059a1fdbd Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 8 Feb 2023 09:13:04 -0500
Subject: [PATCH 318/488] recover kernel failure for tersoff with mixed and
 single precision

---
 lib/gpu/lal_preprocessor.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/lib/gpu/lal_preprocessor.h b/lib/gpu/lal_preprocessor.h
index 973067baf7..a27fd71b63 100644
--- a/lib/gpu/lal_preprocessor.h
+++ b/lib/gpu/lal_preprocessor.h
@@ -170,7 +170,7 @@
 #if defined(FAST_MATH) && !defined(_DOUBLE_DOUBLE)
 
 #define ucl_exp native_exp
-#define ucl_pow native_pow
+#define ucl_pow pow
 #define ucl_powr native_powr
 #define ucl_rsqrt native_rsqrt
 #define ucl_sqrt native_sqrt

From 418d1e16e1fa7b5c0b9dbd6b0d54d1a1067e3bc4 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 8 Feb 2023 11:16:46 -0500
Subject: [PATCH 319/488] recover compilation of tersoff kernels with CUDA

---
 lib/gpu/lal_preprocessor.h      |  1 +
 lib/gpu/lal_tersoff_extra.h     | 50 ++++++++++++++++-----------------
 lib/gpu/lal_tersoff_mod_extra.h | 44 ++++++++++++++---------------
 lib/gpu/lal_tersoff_zbl_extra.h | 44 ++++++++++++++---------------
 4 files changed, 70 insertions(+), 69 deletions(-)

diff --git a/lib/gpu/lal_preprocessor.h b/lib/gpu/lal_preprocessor.h
index a27fd71b63..4997907166 100644
--- a/lib/gpu/lal_preprocessor.h
+++ b/lib/gpu/lal_preprocessor.h
@@ -101,6 +101,7 @@
 
 #if defined(NV_KERNEL) || defined(USE_HIP)
 #include "lal_pre_cuda_hip.h"
+#define ucl_pow pow
 #endif
 
 // -------------------------------------------------------------------------
diff --git a/lib/gpu/lal_tersoff_extra.h b/lib/gpu/lal_tersoff_extra.h
index 87b00bd6f1..c205eff3de 100644
--- a/lib/gpu/lal_tersoff_extra.h
+++ b/lib/gpu/lal_tersoff_extra.h
@@ -90,10 +90,10 @@ ucl_inline void costheta_d(const numtyp cos_theta,
                            numtyp drk[3])
 {
   // first element is derivative wrt Ri, second wrt Rj, third wrt Rk
-  vec3_scaleadd(-cos_theta,rij_hat,rik_hat,drj);
-  vec3_scale(ucl_recip(rij),drj,drj);
-  vec3_scaleadd(-cos_theta,rik_hat,rij_hat,drk);
-  vec3_scale(ucl_recip(rik),drk,drk);
+  vec3_scaleadd(-cos_theta,(numtyp *)rij_hat,(numtyp *)rik_hat,drj);
+  vec3_scale(ucl_recip(rij),(numtyp *)drj,drj);
+  vec3_scaleadd(-cos_theta,(numtyp *)rik_hat,(numtyp *)rij_hat,drk);
+  vec3_scale(ucl_recip(rik),(numtyp *)drk,drk);
   vec3_add(drj,drk,dri);
   vec3_scale((numtyp)-1.0,dri,dri);
 }
@@ -240,10 +240,10 @@ ucl_inline void ters_zetaterm_d(const numtyp prefactor,
   // dri += fc*gijk_d*ex_delr*dcosdri;
   // dri += fc*gijk*ex_delr_d*(rik_hat - rij_hat);
 
-  vec3_scale(-dfc*gijk*ex_delr,rik_hat,dri);
+  vec3_scale(-dfc*gijk*ex_delr,(numtyp *)rik_hat,dri);
   vec3_scaleadd(fc*gijk_d*ex_delr,dcosdri,dri,dri);
-  vec3_scaleadd(fc*gijk*ex_delr_d,rik_hat,dri,dri);
-  vec3_scaleadd(-fc*gijk*ex_delr_d,rij_hat,dri,dri);
+  vec3_scaleadd(fc*gijk*ex_delr_d,(numtyp *)rik_hat,dri,dri);
+  vec3_scaleadd(-fc*gijk*ex_delr_d,(numtyp *)rij_hat,dri,dri);
   vec3_scale(prefactor,dri,dri);
 
   // compute the derivative wrt Rj
@@ -251,7 +251,7 @@ ucl_inline void ters_zetaterm_d(const numtyp prefactor,
   // drj += fc*gijk*ex_delr_d*rij_hat;
 
   vec3_scale(fc*gijk_d*ex_delr,dcosdrj,drj);
-  vec3_scaleadd(fc*gijk*ex_delr_d,rij_hat,drj,drj);
+  vec3_scaleadd(fc*gijk*ex_delr_d,(numtyp *)rij_hat,drj,drj);
   vec3_scale(prefactor,drj,drj);
 
   // compute the derivative wrt Rk
@@ -259,9 +259,9 @@ ucl_inline void ters_zetaterm_d(const numtyp prefactor,
   // drk += fc*gijk_d*ex_delr*dcosdrk;
   // drk += -fc*gijk*ex_delr_d*rik_hat;
 
-  vec3_scale(dfc*gijk*ex_delr,rik_hat,drk);
-  vec3_scaleadd(fc*gijk_d*ex_delr,dcosdrk,drk,drk);
-  vec3_scaleadd(-fc*gijk*ex_delr_d,rik_hat,drk,drk);
+  vec3_scale(dfc*gijk*ex_delr,(numtyp *)rik_hat,drk);
+  vec3_scaleadd(fc*gijk_d*ex_delr,(numtyp *)dcosdrk,drk,drk);
+  vec3_scaleadd(-fc*gijk*ex_delr_d,(numtyp *)rik_hat,drk,drk);
   vec3_scale(prefactor,drk,drk);
 }
 
@@ -306,10 +306,10 @@ ucl_inline void ters_zetaterm_d_fi(const numtyp prefactor,
   // dri += fc*gijk_d*ex_delr*dcosdri;
   // dri += fc*gijk*ex_delr_d*(rik_hat - rij_hat);
 
-  vec3_scale(-dfc*gijk*ex_delr,rik_hat,dri);
+  vec3_scale(-dfc*gijk*ex_delr,(numtyp *)rik_hat,dri);
   vec3_scaleadd(fc*gijk_d*ex_delr,dcosdri,dri,dri);
-  vec3_scaleadd(fc*gijk*ex_delr_d,rik_hat,dri,dri);
-  vec3_scaleadd(-fc*gijk*ex_delr_d,rij_hat,dri,dri);
+  vec3_scaleadd(fc*gijk*ex_delr_d,(numtyp *)rik_hat,dri,dri);
+  vec3_scaleadd(-fc*gijk*ex_delr_d,(numtyp *)rij_hat,dri,dri);
   vec3_scale(prefactor,dri,dri);
 }
 
@@ -354,7 +354,7 @@ ucl_inline void ters_zetaterm_d_fj(const numtyp prefactor,
   // drj += fc*gijk*ex_delr_d*rij_hat;
 
   vec3_scale(fc*gijk_d*ex_delr,dcosdrj,drj);
-  vec3_scaleadd(fc*gijk*ex_delr_d,rij_hat,drj,drj);
+  vec3_scaleadd(fc*gijk*ex_delr_d,(numtyp *)rij_hat,drj,drj);
   vec3_scale(prefactor,drj,drj);
 }
 
@@ -399,9 +399,9 @@ ucl_inline void ters_zetaterm_d_fk(const numtyp prefactor,
   // drk += fc*gijk_d*ex_delr*dcosdrk;
   // drk += -fc*gijk*ex_delr_d*rik_hat;
 
-  vec3_scale(dfc*gijk*ex_delr,rik_hat,drk);
+  vec3_scale(dfc*gijk*ex_delr,(numtyp *)rik_hat,drk);
   vec3_scaleadd(fc*gijk_d*ex_delr,dcosdrk,drk,drk);
-  vec3_scaleadd(-fc*gijk*ex_delr_d,rik_hat,drk,drk);
+  vec3_scaleadd(-fc*gijk*ex_delr_d,(numtyp *)rik_hat,drk,drk);
   vec3_scale(prefactor,drk,drk);
 }
 
@@ -511,8 +511,8 @@ ucl_inline void attractive(const numtyp param_bigr,
                            numtyp fk[3])
 {
   numtyp rij_hat[3],rik_hat[3];
-  vec3_scale(rijinv,delrij,rij_hat);
-  vec3_scale(rikinv,delrik,rik_hat);
+  vec3_scale(rijinv,(numtyp *)delrij,rij_hat);
+  vec3_scale(rikinv,(numtyp *)delrik,rik_hat);
   ters_zetaterm_d(prefactor,rij_hat,rij,rik_hat,rik,
                   param_bigr, param_bigd, param_powermint, param_lam3,
                   param_c, param_d, param_h, param_gamma, fi, fj, fk);
@@ -536,8 +536,8 @@ ucl_inline void attractive_fi(const numtyp param_bigr,
                               numtyp fi[3])
 {
   numtyp rij_hat[3],rik_hat[3];
-  vec3_scale(rijinv,delrij,rij_hat);
-  vec3_scale(rikinv,delrik,rik_hat);
+  vec3_scale(rijinv,(numtyp *)delrij,rij_hat);
+  vec3_scale(rikinv,(numtyp *)delrik,rik_hat);
   ters_zetaterm_d_fi(prefactor,rij_hat,rij,rik_hat,rik,
                   param_bigr, param_bigd, param_powermint, param_lam3,
                   param_c, param_d, param_h, param_gamma, fi);
@@ -561,8 +561,8 @@ ucl_inline void attractive_fj(const numtyp param_bigr,
                               numtyp fj[3])
 {
   numtyp rij_hat[3],rik_hat[3];
-  vec3_scale(rijinv,delrij,rij_hat);
-  vec3_scale(rikinv,delrik,rik_hat);
+  vec3_scale(rijinv,(numtyp *)delrij,rij_hat);
+  vec3_scale(rikinv,(numtyp *)delrik,rik_hat);
   ters_zetaterm_d_fj(prefactor,rij_hat,rij,rik_hat,rik,
                      param_bigr, param_bigd, param_powermint, param_lam3,
                      param_c, param_d, param_h, param_gamma, fj);
@@ -586,8 +586,8 @@ ucl_inline void attractive_fk(const numtyp param_bigr,
                               numtyp fk[3])
 {
   numtyp rij_hat[3],rik_hat[3];
-  vec3_scale(rijinv,delrij,rij_hat);
-  vec3_scale(rikinv,delrik,rik_hat);
+  vec3_scale(rijinv,(numtyp *)delrij,rij_hat);
+  vec3_scale(rikinv,(numtyp *)delrik,rik_hat);
   ters_zetaterm_d_fk(prefactor,rij_hat,rij,rik_hat,rik,
                      param_bigr, param_bigd, param_powermint, param_lam3,
                      param_c, param_d, param_h, param_gamma, fk);
diff --git a/lib/gpu/lal_tersoff_mod_extra.h b/lib/gpu/lal_tersoff_mod_extra.h
index abf9e5dcd0..ac4ffaaf6a 100644
--- a/lib/gpu/lal_tersoff_mod_extra.h
+++ b/lib/gpu/lal_tersoff_mod_extra.h
@@ -94,9 +94,9 @@ ucl_inline void costheta_d(const numtyp rij_hat[3],
 
   numtyp cos_theta = vec3_dot(rij_hat,rik_hat);
 
-  vec3_scaleadd(-cos_theta,rij_hat,rik_hat,drj);
+  vec3_scaleadd(-cos_theta,(numtyp *)rij_hat,(numtyp *)rik_hat,drj);
   vec3_scale(ucl_recip(rij),drj,drj);
-  vec3_scaleadd(-cos_theta,rik_hat,rij_hat,drk);
+  vec3_scaleadd(-cos_theta,(numtyp *)rik_hat,rij_hat,drk);
   vec3_scale(ucl_recip(rik),drk,drk);
   vec3_add(drj,drk,dri);
   vec3_scale((numtyp)-1.0,dri,dri);
@@ -240,10 +240,10 @@ ucl_inline void ters_zetaterm_d(const numtyp prefactor,
   // dri += fc*gijk_d*ex_delr*dcosdri;
   // dri += fc*gijk*ex_delr_d*(rik_hat - rij_hat);
 
-  vec3_scale(-dfc*gijk*ex_delr,rik_hat,dri);
+  vec3_scale(-dfc*gijk*ex_delr,(numtyp *)rik_hat,dri);
   vec3_scaleadd(fc*gijk_d*ex_delr,dcosdri,dri,dri);
-  vec3_scaleadd(fc*gijk*ex_delr_d,rik_hat,dri,dri);
-  vec3_scaleadd(-fc*gijk*ex_delr_d,rij_hat,dri,dri);
+  vec3_scaleadd(fc*gijk*ex_delr_d,(numtyp *)rik_hat,dri,dri);
+  vec3_scaleadd(-fc*gijk*ex_delr_d,(numtyp *)rij_hat,dri,dri);
   vec3_scale(prefactor,dri,dri);
 
   // compute the derivative wrt Rj
@@ -251,7 +251,7 @@ ucl_inline void ters_zetaterm_d(const numtyp prefactor,
   // drj += fc*gijk*ex_delr_d*rij_hat;
 
   vec3_scale(fc*gijk_d*ex_delr,dcosdrj,drj);
-  vec3_scaleadd(fc*gijk*ex_delr_d,rij_hat,drj,drj);
+  vec3_scaleadd(fc*gijk*ex_delr_d,(numtyp *)rij_hat,drj,drj);
   vec3_scale(prefactor,drj,drj);
 
   // compute the derivative wrt Rk
@@ -259,9 +259,9 @@ ucl_inline void ters_zetaterm_d(const numtyp prefactor,
   // drk += fc*gijk_d*ex_delr*dcosdrk;
   // drk += -fc*gijk*ex_delr_d*rik_hat;
 
-  vec3_scale(dfc*gijk*ex_delr,rik_hat,drk);
+  vec3_scale(dfc*gijk*ex_delr,(numtyp *)rik_hat,drk);
   vec3_scaleadd(fc*gijk_d*ex_delr,dcosdrk,drk,drk);
-  vec3_scaleadd(-fc*gijk*ex_delr_d,rik_hat,drk,drk);
+  vec3_scaleadd(-fc*gijk*ex_delr_d,(numtyp *)rik_hat,drk,drk);
   vec3_scale(prefactor,drk,drk);
 }
 
@@ -310,10 +310,10 @@ ucl_inline void ters_zetaterm_d_fi(const numtyp prefactor,
   // dri += fc*gijk_d*ex_delr*dcosdri;
   // dri += fc*gijk*ex_delr_d*(rik_hat - rij_hat);
 
-  vec3_scale(-dfc*gijk*ex_delr,rik_hat,dri);
+  vec3_scale(-dfc*gijk*ex_delr,(numtyp *)rik_hat,dri);
   vec3_scaleadd(fc*gijk_d*ex_delr,dcosdri,dri,dri);
-  vec3_scaleadd(fc*gijk*ex_delr_d,rik_hat,dri,dri);
-  vec3_scaleadd(-fc*gijk*ex_delr_d,rij_hat,dri,dri);
+  vec3_scaleadd(fc*gijk*ex_delr_d,(numtyp *)rik_hat,dri,dri);
+  vec3_scaleadd(-fc*gijk*ex_delr_d,(numtyp *)rij_hat,dri,dri);
   vec3_scale(prefactor,dri,dri);
 }
 
@@ -361,7 +361,7 @@ ucl_inline void ters_zetaterm_d_fj(const numtyp prefactor,
   // drj += fc*gijk*ex_delr_d*rij_hat;
 
   vec3_scale(fc*gijk_d*ex_delr,dcosdrj,drj);
-  vec3_scaleadd(fc*gijk*ex_delr_d,rij_hat,drj,drj);
+  vec3_scaleadd(fc*gijk*ex_delr_d,(numtyp *)rij_hat,drj,drj);
   vec3_scale(prefactor,drj,drj);
 }
 
@@ -410,9 +410,9 @@ ucl_inline void ters_zetaterm_d_fk(const numtyp prefactor,
   // drk += fc*gijk_d*ex_delr*dcosdrk;
   // drk += -fc*gijk*ex_delr_d*rik_hat;
 
-  vec3_scale(dfc*gijk*ex_delr,rik_hat,drk);
+  vec3_scale(dfc*gijk*ex_delr,(numtyp *)rik_hat,drk);
   vec3_scaleadd(fc*gijk_d*ex_delr,dcosdrk,drk,drk);
-  vec3_scaleadd(-fc*gijk*ex_delr_d,rik_hat,drk,drk);
+  vec3_scaleadd(-fc*gijk*ex_delr_d,(numtyp *)rik_hat,drk,drk);
   vec3_scale(prefactor,drk,drk);
 }
 
@@ -531,8 +531,8 @@ ucl_inline void attractive(const numtyp param_bigr,
                            numtyp fk[3])
 {
   numtyp rij_hat[3],rik_hat[3];
-  vec3_scale(rijinv,delrij,rij_hat);
-  vec3_scale(rikinv,delrik,rik_hat);
+  vec3_scale(rijinv,(numtyp *)delrij,rij_hat);
+  vec3_scale(rikinv,(numtyp *)delrik,rik_hat);
   ters_zetaterm_d(prefactor,rij_hat,rij,rik_hat,rik,
                   param_bigr, param_bigd, param_powermint, param_lam3,
                   param_h, param_c1, param_c2, param_c3, param_c4, param_c5,
@@ -559,8 +559,8 @@ ucl_inline void attractive_fi(const numtyp param_bigr,
                               numtyp fi[3])
 {
   numtyp rij_hat[3],rik_hat[3];
-  vec3_scale(rijinv,delrij,rij_hat);
-  vec3_scale(rikinv,delrik,rik_hat);
+  vec3_scale(rijinv,(numtyp *)delrij,rij_hat);
+  vec3_scale(rikinv,(numtyp *)delrik,rik_hat);
   ters_zetaterm_d_fi(prefactor,rij_hat,rij,rik_hat,rik,
                   param_bigr, param_bigd, param_powermint, param_lam3,
                   param_h, param_c1, param_c2, param_c3, param_c4, param_c5,
@@ -587,8 +587,8 @@ ucl_inline void attractive_fj(const numtyp param_bigr,
                               numtyp fj[3])
 {
   numtyp rij_hat[3],rik_hat[3];
-  vec3_scale(rijinv,delrij,rij_hat);
-  vec3_scale(rikinv,delrik,rik_hat);
+  vec3_scale(rijinv,(numtyp *)delrij,rij_hat);
+  vec3_scale(rikinv,(numtyp *)delrik,rik_hat);
   ters_zetaterm_d_fj(prefactor,rij_hat,rij,rik_hat,rik,
                      param_bigr, param_bigd, param_powermint, param_lam3,
                      param_h, param_c1, param_c2, param_c3, param_c4, param_c5,
@@ -615,8 +615,8 @@ ucl_inline void attractive_fk(const numtyp param_bigr,
                               numtyp fk[3])
 {
   numtyp rij_hat[3],rik_hat[3];
-  vec3_scale(rijinv,delrij,rij_hat);
-  vec3_scale(rikinv,delrik,rik_hat);
+  vec3_scale(rijinv,(numtyp *)delrij,rij_hat);
+  vec3_scale(rikinv,(numtyp *)delrik,rik_hat);
   ters_zetaterm_d_fk(prefactor,rij_hat,rij,rik_hat,rik,
                      param_bigr, param_bigd, param_powermint, param_lam3,
                      param_h, param_c1, param_c2, param_c3, param_c4, param_c5,
diff --git a/lib/gpu/lal_tersoff_zbl_extra.h b/lib/gpu/lal_tersoff_zbl_extra.h
index d9b691fdfa..e8ac3b2438 100644
--- a/lib/gpu/lal_tersoff_zbl_extra.h
+++ b/lib/gpu/lal_tersoff_zbl_extra.h
@@ -95,9 +95,9 @@ ucl_inline void costheta_d(const numtyp rij_hat[3],
 
   numtyp cos_theta = vec3_dot(rij_hat,rik_hat);
 
-  vec3_scaleadd(-cos_theta,rij_hat,rik_hat,drj);
+  vec3_scaleadd(-cos_theta,(numtyp *)rij_hat,(numtyp *)rik_hat,drj);
   vec3_scale(ucl_recip(rij),drj,drj);
-  vec3_scaleadd(-cos_theta,rik_hat,rij_hat,drk);
+  vec3_scaleadd(-cos_theta,(numtyp *)rik_hat,(numtyp *)rij_hat,drk);
   vec3_scale(ucl_recip(rik),drk,drk);
   vec3_add(drj,drk,dri);
   vec3_scale((numtyp)-1.0,dri,dri);
@@ -273,10 +273,10 @@ ucl_inline void ters_zetaterm_d(const numtyp prefactor,
   // dri += fc*gijk_d*ex_delr*dcosdri;
   // dri += fc*gijk*ex_delr_d*(rik_hat - rij_hat);
 
-  vec3_scale(-dfc*gijk*ex_delr,rik_hat,dri);
+  vec3_scale(-dfc*gijk*ex_delr,(numtyp *)rik_hat,dri);
   vec3_scaleadd(fc*gijk_d*ex_delr,dcosdri,dri,dri);
-  vec3_scaleadd(fc*gijk*ex_delr_d,rik_hat,dri,dri);
-  vec3_scaleadd(-fc*gijk*ex_delr_d,rij_hat,dri,dri);
+  vec3_scaleadd(fc*gijk*ex_delr_d,(numtyp *)rik_hat,dri,dri);
+  vec3_scaleadd(-fc*gijk*ex_delr_d,(numtyp *)rij_hat,dri,dri);
   vec3_scale(prefactor,dri,dri);
 
   // compute the derivative wrt Rj
@@ -284,7 +284,7 @@ ucl_inline void ters_zetaterm_d(const numtyp prefactor,
   // drj += fc*gijk*ex_delr_d*rij_hat;
 
   vec3_scale(fc*gijk_d*ex_delr,dcosdrj,drj);
-  vec3_scaleadd(fc*gijk*ex_delr_d,rij_hat,drj,drj);
+  vec3_scaleadd(fc*gijk*ex_delr_d,(numtyp *)rij_hat,drj,drj);
   vec3_scale(prefactor,drj,drj);
 
   // compute the derivative wrt Rk
@@ -292,9 +292,9 @@ ucl_inline void ters_zetaterm_d(const numtyp prefactor,
   // drk += fc*gijk_d*ex_delr*dcosdrk;
   // drk += -fc*gijk*ex_delr_d*rik_hat;
 
-  vec3_scale(dfc*gijk*ex_delr,rik_hat,drk);
+  vec3_scale(dfc*gijk*ex_delr,(numtyp *)rik_hat,drk);
   vec3_scaleadd(fc*gijk_d*ex_delr,dcosdrk,drk,drk);
-  vec3_scaleadd(-fc*gijk*ex_delr_d,rik_hat,drk,drk);
+  vec3_scaleadd(-fc*gijk*ex_delr_d,(numtyp *)rik_hat,drk,drk);
   vec3_scale(prefactor,drk,drk);
 }
 
@@ -341,10 +341,10 @@ ucl_inline void ters_zetaterm_d_fi(const numtyp prefactor,
   // dri += fc*gijk_d*ex_delr*dcosdri;
   // dri += fc*gijk*ex_delr_d*(rik_hat - rij_hat);
 
-  vec3_scale(-dfc*gijk*ex_delr,rik_hat,dri);
+  vec3_scale(-dfc*gijk*ex_delr,(numtyp *)rik_hat,dri);
   vec3_scaleadd(fc*gijk_d*ex_delr,dcosdri,dri,dri);
-  vec3_scaleadd(fc*gijk*ex_delr_d,rik_hat,dri,dri);
-  vec3_scaleadd(-fc*gijk*ex_delr_d,rij_hat,dri,dri);
+  vec3_scaleadd(fc*gijk*ex_delr_d,(numtyp *)rik_hat,dri,dri);
+  vec3_scaleadd(-fc*gijk*ex_delr_d,(numtyp *)rij_hat,dri,dri);
   vec3_scale(prefactor,dri,dri);
 }
 
@@ -390,7 +390,7 @@ ucl_inline void ters_zetaterm_d_fj(const numtyp prefactor,
   // drj += fc*gijk*ex_delr_d*rij_hat;
 
   vec3_scale(fc*gijk_d*ex_delr,dcosdrj,drj);
-  vec3_scaleadd(fc*gijk*ex_delr_d,rij_hat,drj,drj);
+  vec3_scaleadd(fc*gijk*ex_delr_d,(numtyp *)rij_hat,drj,drj);
   vec3_scale(prefactor,drj,drj);
 }
 
@@ -437,9 +437,9 @@ ucl_inline void ters_zetaterm_d_fk(const numtyp prefactor,
   // drk += fc*gijk_d*ex_delr*dcosdrk;
   // drk += -fc*gijk*ex_delr_d*rik_hat;
 
-  vec3_scale(dfc*gijk*ex_delr,rik_hat,drk);
+  vec3_scale(dfc*gijk*ex_delr,(numtyp *)rik_hat,drk);
   vec3_scaleadd(fc*gijk_d*ex_delr,dcosdrk,drk,drk);
-  vec3_scaleadd(-fc*gijk*ex_delr_d,rik_hat,drk,drk);
+  vec3_scaleadd(-fc*gijk*ex_delr_d,(numtyp *)rik_hat,drk,drk);
   vec3_scale(prefactor,drk,drk);
 }
 
@@ -604,8 +604,8 @@ ucl_inline void attractive(const numtyp param_bigr,
                            numtyp fk[3])
 {
   numtyp rij_hat[3],rik_hat[3];
-  vec3_scale(rijinv,delrij,rij_hat);
-  vec3_scale(rikinv,delrik,rik_hat);
+  vec3_scale(rijinv,(numtyp *)delrij,rij_hat);
+  vec3_scale(rikinv,(numtyp *)delrik,rik_hat);
   ters_zetaterm_d(prefactor,rij_hat,rij,rik_hat,rik,
                   param_bigr, param_bigd, param_powermint, param_lam3,
                   param_c, param_d, param_h, param_gamma, fi, fj, fk);
@@ -629,8 +629,8 @@ ucl_inline void attractive_fi(const numtyp param_bigr,
                               numtyp fi[3])
 {
   numtyp rij_hat[3],rik_hat[3];
-  vec3_scale(rijinv,delrij,rij_hat);
-  vec3_scale(rikinv,delrik,rik_hat);
+  vec3_scale(rijinv,(numtyp *)delrij,rij_hat);
+  vec3_scale(rikinv,(numtyp *)delrik,rik_hat);
   ters_zetaterm_d_fi(prefactor,rij_hat,rij,rik_hat,rik,
                   param_bigr, param_bigd, param_powermint, param_lam3,
                   param_c, param_d, param_h, param_gamma, fi);
@@ -654,8 +654,8 @@ ucl_inline void attractive_fj(const numtyp param_bigr,
                               numtyp fj[3])
 {
   numtyp rij_hat[3],rik_hat[3];
-  vec3_scale(rijinv,delrij,rij_hat);
-  vec3_scale(rikinv,delrik,rik_hat);
+  vec3_scale(rijinv,(numtyp *)delrij,rij_hat);
+  vec3_scale(rikinv,(numtyp *)delrik,rik_hat);
   ters_zetaterm_d_fj(prefactor,rij_hat,rij,rik_hat,rik,
                      param_bigr, param_bigd, param_powermint, param_lam3,
                      param_c, param_d, param_h, param_gamma, fj);
@@ -679,8 +679,8 @@ ucl_inline void attractive_fk(const numtyp param_bigr,
                               numtyp fk[3])
 {
   numtyp rij_hat[3],rik_hat[3];
-  vec3_scale(rijinv,delrij,rij_hat);
-  vec3_scale(rikinv,delrik,rik_hat);
+  vec3_scale(rijinv,(numtyp *)delrij,rij_hat);
+  vec3_scale(rikinv,(numtyp *)delrik,rik_hat);
   ters_zetaterm_d_fk(prefactor,rij_hat,rij,rik_hat,rik,
                      param_bigr, param_bigd, param_powermint, param_lam3,
                      param_c, param_d, param_h, param_gamma, fk);

From 007c04bc978c1512ecf4810c209384a953c355ff Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 8 Feb 2023 16:45:48 -0500
Subject: [PATCH 320/488] correct preprocessor logic for non-Linux machines

---
 lib/kokkos/core/src/Kokkos_Macros.hpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/lib/kokkos/core/src/Kokkos_Macros.hpp b/lib/kokkos/core/src/Kokkos_Macros.hpp
index 3370d908ea..077e3e96e1 100644
--- a/lib/kokkos/core/src/Kokkos_Macros.hpp
+++ b/lib/kokkos/core/src/Kokkos_Macros.hpp
@@ -650,7 +650,7 @@ static constexpr bool kokkos_omp_on_host() { return false; }
 #if (defined(KOKKOS_COMPILER_GNU) || defined(KOKKOS_COMPILER_CLANG) ||  \
      defined(KOKKOS_COMPILER_INTEL) || defined(KOKKOS_COMPILER_PGI)) && \
     !defined(_WIN32)
-#if (defined(__linux__) && defined(__GLIBC_MINOR__))
+#if (!defined(__linux__) || defined(__GLIBC_MINOR__))
 #define KOKKOS_IMPL_ENABLE_STACKTRACE
 #endif
 #define KOKKOS_IMPL_ENABLE_CXXABI

From f4aa24a36a57d371513251bc9990bbcff597e937 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 8 Feb 2023 20:32:47 -0500
Subject: [PATCH 321/488] roll back changes for vec3_scale() and
 vec3_scaleadd() and use temporary vector

---
 lib/gpu/lal_tersoff_extra.h     | 89 +++++++++++++++----------------
 lib/gpu/lal_tersoff_mod_extra.h | 92 ++++++++++++++++-----------------
 lib/gpu/lal_tersoff_zbl_extra.h | 92 ++++++++++++++++-----------------
 3 files changed, 137 insertions(+), 136 deletions(-)

diff --git a/lib/gpu/lal_tersoff_extra.h b/lib/gpu/lal_tersoff_extra.h
index c205eff3de..e886c26c86 100644
--- a/lib/gpu/lal_tersoff_extra.h
+++ b/lib/gpu/lal_tersoff_extra.h
@@ -36,16 +36,16 @@ ucl_inline void vec3_add(const numtyp x[3], const numtyp y[3], numtyp z[3])
   z[0] = x[0]+y[0]; z[1] = x[1]+y[1]; z[2] = x[2]+y[2];
 }
 
-ucl_inline void vec3_scale(const numtyp k, numtyp x[3], numtyp y[3])
+ucl_inline void vec3_scale(const numtyp k, const numtyp x[3], numtyp y[3])
 {
-  // return y = k * x  (y can be at the same address as x)
+  // return y = k * x
   y[0] = k*x[0]; y[1] = k*x[1]; y[2] = k*x[2];
 }
 
-ucl_inline void vec3_scaleadd(const numtyp k, numtyp x[3],
+ucl_inline void vec3_scaleadd(const numtyp k, const numtyp x[3],
                               const numtyp y[3], numtyp z[3])
 {
- // return z = k * x + y  (z can be at the same address as x)
+ // return z = k * x + y
   z[0] = k*x[0]+y[0]; z[1] = k*x[1]+y[1]; z[2] = k*x[2]+y[2];
 }
 
@@ -89,13 +89,14 @@ ucl_inline void costheta_d(const numtyp cos_theta,
                            numtyp drj[3],
                            numtyp drk[3])
 {
+  numtyp tmp3[3];
   // first element is derivative wrt Ri, second wrt Rj, third wrt Rk
-  vec3_scaleadd(-cos_theta,(numtyp *)rij_hat,(numtyp *)rik_hat,drj);
-  vec3_scale(ucl_recip(rij),(numtyp *)drj,drj);
-  vec3_scaleadd(-cos_theta,(numtyp *)rik_hat,(numtyp *)rij_hat,drk);
-  vec3_scale(ucl_recip(rik),(numtyp *)drk,drk);
-  vec3_add(drj,drk,dri);
-  vec3_scale((numtyp)-1.0,dri,dri);
+  vec3_scaleadd(-cos_theta,rij_hat,rik_hat,tmp3);
+  vec3_scale(ucl_recip(rij),tmp3,drj);
+  vec3_scaleadd(-cos_theta,rik_hat,rij_hat,tmp3);
+  vec3_scale(ucl_recip(rik),tmp3,drk);
+  vec3_add(drj,drk,tmp3);
+  vec3_scale((numtyp)-1.0,tmp3,dri);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -215,7 +216,7 @@ ucl_inline void ters_zetaterm_d(const numtyp prefactor,
                                 numtyp drk[3])
 {
   numtyp gijk,gijk_d,ex_delr,ex_delr_d,fc,dfc,cos_theta,tmp;
-  numtyp dcosdri[3],dcosdrj[3],dcosdrk[3];
+  numtyp dcosdri[3],dcosdrj[3],dcosdrk[3],tmp3[3];
 
   fc = ters_fc_d(rik,param_bigr,param_bigd,&dfc);
 
@@ -240,29 +241,29 @@ ucl_inline void ters_zetaterm_d(const numtyp prefactor,
   // dri += fc*gijk_d*ex_delr*dcosdri;
   // dri += fc*gijk*ex_delr_d*(rik_hat - rij_hat);
 
-  vec3_scale(-dfc*gijk*ex_delr,(numtyp *)rik_hat,dri);
-  vec3_scaleadd(fc*gijk_d*ex_delr,dcosdri,dri,dri);
-  vec3_scaleadd(fc*gijk*ex_delr_d,(numtyp *)rik_hat,dri,dri);
-  vec3_scaleadd(-fc*gijk*ex_delr_d,(numtyp *)rij_hat,dri,dri);
-  vec3_scale(prefactor,dri,dri);
+  vec3_scale(-dfc*gijk*ex_delr,rik_hat,dri);
+  vec3_scaleadd(fc*gijk_d*ex_delr,dcosdri,dri,tmp3);
+  vec3_scaleadd(fc*gijk*ex_delr_d,rik_hat,tmp3,dri);
+  vec3_scaleadd(-fc*gijk*ex_delr_d,rij_hat,dri,tmp3);
+  vec3_scale(prefactor,tmp3,dri);
 
   // compute the derivative wrt Rj
   // drj = fc*gijk_d*ex_delr*dcosdrj;
   // drj += fc*gijk*ex_delr_d*rij_hat;
 
   vec3_scale(fc*gijk_d*ex_delr,dcosdrj,drj);
-  vec3_scaleadd(fc*gijk*ex_delr_d,(numtyp *)rij_hat,drj,drj);
-  vec3_scale(prefactor,drj,drj);
+  vec3_scaleadd(fc*gijk*ex_delr_d,rij_hat,drj,tmp3);
+  vec3_scale(prefactor,tmp3,drj);
 
   // compute the derivative wrt Rk
   // drk = dfc*gijk*ex_delr*rik_hat;
   // drk += fc*gijk_d*ex_delr*dcosdrk;
   // drk += -fc*gijk*ex_delr_d*rik_hat;
 
-  vec3_scale(dfc*gijk*ex_delr,(numtyp *)rik_hat,drk);
-  vec3_scaleadd(fc*gijk_d*ex_delr,(numtyp *)dcosdrk,drk,drk);
-  vec3_scaleadd(-fc*gijk*ex_delr_d,(numtyp *)rik_hat,drk,drk);
-  vec3_scale(prefactor,drk,drk);
+  vec3_scale(dfc*gijk*ex_delr,rik_hat,tmp3);
+  vec3_scaleadd(fc*gijk_d*ex_delr,dcosdrk,tmp3,drk);
+  vec3_scaleadd(-fc*gijk*ex_delr_d,rik_hat,drk,tmp3);
+  vec3_scale(prefactor,tmp3,drk);
 }
 
 ucl_inline void ters_zetaterm_d_fi(const numtyp prefactor,
@@ -281,7 +282,7 @@ ucl_inline void ters_zetaterm_d_fi(const numtyp prefactor,
                                    numtyp dri[3])
 {
   numtyp gijk,gijk_d,ex_delr,ex_delr_d,fc,dfc,cos_theta,tmp;
-  numtyp dcosdri[3],dcosdrj[3],dcosdrk[3];
+  numtyp dcosdri[3],dcosdrj[3],dcosdrk[3],tmp3[3];
 
   fc = ters_fc_d(rik,param_bigr,param_bigd,&dfc);
 
@@ -306,11 +307,11 @@ ucl_inline void ters_zetaterm_d_fi(const numtyp prefactor,
   // dri += fc*gijk_d*ex_delr*dcosdri;
   // dri += fc*gijk*ex_delr_d*(rik_hat - rij_hat);
 
-  vec3_scale(-dfc*gijk*ex_delr,(numtyp *)rik_hat,dri);
-  vec3_scaleadd(fc*gijk_d*ex_delr,dcosdri,dri,dri);
-  vec3_scaleadd(fc*gijk*ex_delr_d,(numtyp *)rik_hat,dri,dri);
-  vec3_scaleadd(-fc*gijk*ex_delr_d,(numtyp *)rij_hat,dri,dri);
-  vec3_scale(prefactor,dri,dri);
+  vec3_scale(-dfc*gijk*ex_delr,rik_hat,dri);
+  vec3_scaleadd(fc*gijk_d*ex_delr,dcosdri,dri,tmp3);
+  vec3_scaleadd(fc*gijk*ex_delr_d,rik_hat,tmp3,dri);
+  vec3_scaleadd(-fc*gijk*ex_delr_d,rij_hat,dri,tmp3);
+  vec3_scale(prefactor,tmp3,dri);
 }
 
 ucl_inline void ters_zetaterm_d_fj(const numtyp prefactor,
@@ -329,7 +330,7 @@ ucl_inline void ters_zetaterm_d_fj(const numtyp prefactor,
                                    numtyp drj[3])
 {
   numtyp gijk,gijk_d,ex_delr,ex_delr_d,fc,cos_theta,tmp;
-  numtyp dcosdri[3],dcosdrj[3],dcosdrk[3];
+  numtyp dcosdri[3],dcosdrj[3],dcosdrk[3],tmp3[3];
 
   fc = ters_fc(rik,param_bigr,param_bigd);
 
@@ -354,8 +355,8 @@ ucl_inline void ters_zetaterm_d_fj(const numtyp prefactor,
   // drj += fc*gijk*ex_delr_d*rij_hat;
 
   vec3_scale(fc*gijk_d*ex_delr,dcosdrj,drj);
-  vec3_scaleadd(fc*gijk*ex_delr_d,(numtyp *)rij_hat,drj,drj);
-  vec3_scale(prefactor,drj,drj);
+  vec3_scaleadd(fc*gijk*ex_delr_d,rij_hat,drj,tmp3);
+  vec3_scale(prefactor,tmp3,drj);
 }
 
 ucl_inline void ters_zetaterm_d_fk(const numtyp prefactor,
@@ -374,7 +375,7 @@ ucl_inline void ters_zetaterm_d_fk(const numtyp prefactor,
                                    numtyp drk[3])
 {
   numtyp gijk,gijk_d,ex_delr,ex_delr_d,fc,dfc,cos_theta,tmp;
-  numtyp dcosdri[3],dcosdrj[3],dcosdrk[3];
+  numtyp dcosdri[3],dcosdrj[3],dcosdrk[3],tmp3[3];
 
   fc = ters_fc_d(rik,param_bigr,param_bigd,&dfc);
 
@@ -399,10 +400,10 @@ ucl_inline void ters_zetaterm_d_fk(const numtyp prefactor,
   // drk += fc*gijk_d*ex_delr*dcosdrk;
   // drk += -fc*gijk*ex_delr_d*rik_hat;
 
-  vec3_scale(dfc*gijk*ex_delr,(numtyp *)rik_hat,drk);
-  vec3_scaleadd(fc*gijk_d*ex_delr,dcosdrk,drk,drk);
-  vec3_scaleadd(-fc*gijk*ex_delr_d,(numtyp *)rik_hat,drk,drk);
-  vec3_scale(prefactor,drk,drk);
+  vec3_scale(dfc*gijk*ex_delr,rik_hat,tmp3);
+  vec3_scaleadd(fc*gijk_d*ex_delr,dcosdrk,tmp3,drk);
+  vec3_scaleadd(-fc*gijk*ex_delr_d,rik_hat,drk,tmp3);
+  vec3_scale(prefactor,tmp3,drk);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -511,8 +512,8 @@ ucl_inline void attractive(const numtyp param_bigr,
                            numtyp fk[3])
 {
   numtyp rij_hat[3],rik_hat[3];
-  vec3_scale(rijinv,(numtyp *)delrij,rij_hat);
-  vec3_scale(rikinv,(numtyp *)delrik,rik_hat);
+  vec3_scale(rijinv,delrij,rij_hat);
+  vec3_scale(rikinv,delrik,rik_hat);
   ters_zetaterm_d(prefactor,rij_hat,rij,rik_hat,rik,
                   param_bigr, param_bigd, param_powermint, param_lam3,
                   param_c, param_d, param_h, param_gamma, fi, fj, fk);
@@ -536,8 +537,8 @@ ucl_inline void attractive_fi(const numtyp param_bigr,
                               numtyp fi[3])
 {
   numtyp rij_hat[3],rik_hat[3];
-  vec3_scale(rijinv,(numtyp *)delrij,rij_hat);
-  vec3_scale(rikinv,(numtyp *)delrik,rik_hat);
+  vec3_scale(rijinv,delrij,rij_hat);
+  vec3_scale(rikinv,delrik,rik_hat);
   ters_zetaterm_d_fi(prefactor,rij_hat,rij,rik_hat,rik,
                   param_bigr, param_bigd, param_powermint, param_lam3,
                   param_c, param_d, param_h, param_gamma, fi);
@@ -561,8 +562,8 @@ ucl_inline void attractive_fj(const numtyp param_bigr,
                               numtyp fj[3])
 {
   numtyp rij_hat[3],rik_hat[3];
-  vec3_scale(rijinv,(numtyp *)delrij,rij_hat);
-  vec3_scale(rikinv,(numtyp *)delrik,rik_hat);
+  vec3_scale(rijinv,delrij,rij_hat);
+  vec3_scale(rikinv,delrik,rik_hat);
   ters_zetaterm_d_fj(prefactor,rij_hat,rij,rik_hat,rik,
                      param_bigr, param_bigd, param_powermint, param_lam3,
                      param_c, param_d, param_h, param_gamma, fj);
@@ -586,8 +587,8 @@ ucl_inline void attractive_fk(const numtyp param_bigr,
                               numtyp fk[3])
 {
   numtyp rij_hat[3],rik_hat[3];
-  vec3_scale(rijinv,(numtyp *)delrij,rij_hat);
-  vec3_scale(rikinv,(numtyp *)delrik,rik_hat);
+  vec3_scale(rijinv,delrij,rij_hat);
+  vec3_scale(rikinv,delrik,rik_hat);
   ters_zetaterm_d_fk(prefactor,rij_hat,rij,rik_hat,rik,
                      param_bigr, param_bigd, param_powermint, param_lam3,
                      param_c, param_d, param_h, param_gamma, fk);
diff --git a/lib/gpu/lal_tersoff_mod_extra.h b/lib/gpu/lal_tersoff_mod_extra.h
index ac4ffaaf6a..33e90c2a31 100644
--- a/lib/gpu/lal_tersoff_mod_extra.h
+++ b/lib/gpu/lal_tersoff_mod_extra.h
@@ -36,16 +36,16 @@ ucl_inline void vec3_add(const numtyp x[3], const numtyp y[3], numtyp z[3])
   z[0] = x[0]+y[0]; z[1] = x[1]+y[1]; z[2] = x[2]+y[2];
 }
 
-ucl_inline void vec3_scale(const numtyp k, numtyp x[3], numtyp y[3])
+ucl_inline void vec3_scale(const numtyp k, const numtyp x[3], numtyp y[3])
 {
-  // return y = k * x  (y can be x)
+  // return y = k * x
   y[0] = k*x[0]; y[1] = k*x[1]; y[2] = k*x[2];
 }
 
-ucl_inline void vec3_scaleadd(const numtyp k, numtyp x[3],
+ucl_inline void vec3_scaleadd(const numtyp k, const numtyp x[3],
                               const numtyp y[3], numtyp z[3])
 {
-  // return z = k * x + y  (z can be x)
+  // return z = k * x + y
   z[0] = k*x[0]+y[0]; z[1] = k*x[1]+y[1]; z[2] = k*x[2]+y[2];
 }
 
@@ -90,16 +90,16 @@ ucl_inline void costheta_d(const numtyp rij_hat[3],
                            numtyp drj[3],
                            numtyp drk[3])
 {
+  numtyp tmp3[3];
   // first element is derivative wrt Ri, second wrt Rj, third wrt Rk
+  const numtyp cos_theta = vec3_dot(rij_hat,rik_hat);
 
-  numtyp cos_theta = vec3_dot(rij_hat,rik_hat);
-
-  vec3_scaleadd(-cos_theta,(numtyp *)rij_hat,(numtyp *)rik_hat,drj);
-  vec3_scale(ucl_recip(rij),drj,drj);
-  vec3_scaleadd(-cos_theta,(numtyp *)rik_hat,rij_hat,drk);
-  vec3_scale(ucl_recip(rik),drk,drk);
-  vec3_add(drj,drk,dri);
-  vec3_scale((numtyp)-1.0,dri,dri);
+  vec3_scaleadd(-cos_theta,rij_hat,rik_hat,tmp3);
+  vec3_scale(ucl_recip(rij),tmp3,drj);
+  vec3_scaleadd(-cos_theta,rik_hat,rij_hat,tmp3);
+  vec3_scale(ucl_recip(rik),tmp3,drk);
+  vec3_add(drj,drk,tmp3);
+  vec3_scale((numtyp)-1.0,tmp3,dri);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -213,7 +213,7 @@ ucl_inline void ters_zetaterm_d(const numtyp prefactor,
                                 numtyp drk[3])
 {
   numtyp gijk,gijk_d,ex_delr,ex_delr_d,fc,dfc,cos_theta,tmp;
-  numtyp dcosdri[3],dcosdrj[3],dcosdrk[3];
+  numtyp dcosdri[3],dcosdrj[3],dcosdrk[3],tmp3[3];
 
   fc = ters_fc(rik,param_bigr,param_bigd);
   dfc = ters_fc_d(rik,param_bigr,param_bigd);
@@ -240,29 +240,29 @@ ucl_inline void ters_zetaterm_d(const numtyp prefactor,
   // dri += fc*gijk_d*ex_delr*dcosdri;
   // dri += fc*gijk*ex_delr_d*(rik_hat - rij_hat);
 
-  vec3_scale(-dfc*gijk*ex_delr,(numtyp *)rik_hat,dri);
-  vec3_scaleadd(fc*gijk_d*ex_delr,dcosdri,dri,dri);
-  vec3_scaleadd(fc*gijk*ex_delr_d,(numtyp *)rik_hat,dri,dri);
-  vec3_scaleadd(-fc*gijk*ex_delr_d,(numtyp *)rij_hat,dri,dri);
-  vec3_scale(prefactor,dri,dri);
+  vec3_scale(-dfc*gijk*ex_delr,rik_hat,dri);
+  vec3_scaleadd(fc*gijk_d*ex_delr,dcosdri,dri,tmp3);
+  vec3_scaleadd(fc*gijk*ex_delr_d,rik_hat,tmp3,dri);
+  vec3_scaleadd(-fc*gijk*ex_delr_d,rij_hat,dri,tmp3);
+  vec3_scale(prefactor,tmp3,dri);
 
   // compute the derivative wrt Rj
   // drj = fc*gijk_d*ex_delr*dcosdrj;
   // drj += fc*gijk*ex_delr_d*rij_hat;
 
   vec3_scale(fc*gijk_d*ex_delr,dcosdrj,drj);
-  vec3_scaleadd(fc*gijk*ex_delr_d,(numtyp *)rij_hat,drj,drj);
-  vec3_scale(prefactor,drj,drj);
+  vec3_scaleadd(fc*gijk*ex_delr_d,rij_hat,drj,tmp3);
+  vec3_scale(prefactor,tmp3,drj);
 
   // compute the derivative wrt Rk
   // drk = dfc*gijk*ex_delr*rik_hat;
   // drk += fc*gijk_d*ex_delr*dcosdrk;
   // drk += -fc*gijk*ex_delr_d*rik_hat;
 
-  vec3_scale(dfc*gijk*ex_delr,(numtyp *)rik_hat,drk);
-  vec3_scaleadd(fc*gijk_d*ex_delr,dcosdrk,drk,drk);
-  vec3_scaleadd(-fc*gijk*ex_delr_d,(numtyp *)rik_hat,drk,drk);
-  vec3_scale(prefactor,drk,drk);
+  vec3_scale(dfc*gijk*ex_delr,rik_hat,tmp3);
+  vec3_scaleadd(fc*gijk_d*ex_delr,dcosdrk,tmp3,drk);
+  vec3_scaleadd(-fc*gijk*ex_delr_d,rik_hat,drk,tmp3);
+  vec3_scale(prefactor,tmp3,drk);
 }
 
 ucl_inline void ters_zetaterm_d_fi(const numtyp prefactor,
@@ -283,7 +283,7 @@ ucl_inline void ters_zetaterm_d_fi(const numtyp prefactor,
                                    numtyp dri[3])
 {
   numtyp gijk,gijk_d,ex_delr,ex_delr_d,fc,dfc,cos_theta,tmp;
-  numtyp dcosdri[3],dcosdrj[3],dcosdrk[3];
+  numtyp dcosdri[3],dcosdrj[3],dcosdrk[3],tmp3[3];
 
   fc = ters_fc(rik,param_bigr,param_bigd);
   dfc = ters_fc_d(rik,param_bigr,param_bigd);
@@ -310,11 +310,11 @@ ucl_inline void ters_zetaterm_d_fi(const numtyp prefactor,
   // dri += fc*gijk_d*ex_delr*dcosdri;
   // dri += fc*gijk*ex_delr_d*(rik_hat - rij_hat);
 
-  vec3_scale(-dfc*gijk*ex_delr,(numtyp *)rik_hat,dri);
-  vec3_scaleadd(fc*gijk_d*ex_delr,dcosdri,dri,dri);
-  vec3_scaleadd(fc*gijk*ex_delr_d,(numtyp *)rik_hat,dri,dri);
-  vec3_scaleadd(-fc*gijk*ex_delr_d,(numtyp *)rij_hat,dri,dri);
-  vec3_scale(prefactor,dri,dri);
+  vec3_scale(-dfc*gijk*ex_delr,rik_hat,dri);
+  vec3_scaleadd(fc*gijk_d*ex_delr,dcosdri,dri,tmp3);
+  vec3_scaleadd(fc*gijk*ex_delr_d,rik_hat,tmp3,dri);
+  vec3_scaleadd(-fc*gijk*ex_delr_d,rij_hat,dri,tmp3);
+  vec3_scale(prefactor,tmp3,dri);
 }
 
 ucl_inline void ters_zetaterm_d_fj(const numtyp prefactor,
@@ -335,7 +335,7 @@ ucl_inline void ters_zetaterm_d_fj(const numtyp prefactor,
                                    numtyp drj[3])
 {
   numtyp gijk,gijk_d,ex_delr,ex_delr_d,fc,cos_theta,tmp;
-  numtyp dcosdri[3],dcosdrj[3],dcosdrk[3];
+  numtyp dcosdri[3],dcosdrj[3],dcosdrk[3],tmp3[3];
 
   fc = ters_fc(rik,param_bigr,param_bigd);
 
@@ -361,8 +361,8 @@ ucl_inline void ters_zetaterm_d_fj(const numtyp prefactor,
   // drj += fc*gijk*ex_delr_d*rij_hat;
 
   vec3_scale(fc*gijk_d*ex_delr,dcosdrj,drj);
-  vec3_scaleadd(fc*gijk*ex_delr_d,(numtyp *)rij_hat,drj,drj);
-  vec3_scale(prefactor,drj,drj);
+  vec3_scaleadd(fc*gijk*ex_delr_d,rij_hat,drj,tmp3);
+  vec3_scale(prefactor,tmp3,drj);
 }
 
 ucl_inline void ters_zetaterm_d_fk(const numtyp prefactor,
@@ -383,7 +383,7 @@ ucl_inline void ters_zetaterm_d_fk(const numtyp prefactor,
                                    numtyp drk[3])
 {
   numtyp gijk,gijk_d,ex_delr,ex_delr_d,fc,dfc,cos_theta,tmp;
-  numtyp dcosdri[3],dcosdrj[3],dcosdrk[3];
+  numtyp dcosdri[3],dcosdrj[3],dcosdrk[3],tmp3[3];
 
   fc = ters_fc(rik,param_bigr,param_bigd);
   dfc = ters_fc_d(rik,param_bigr,param_bigd);
@@ -410,10 +410,10 @@ ucl_inline void ters_zetaterm_d_fk(const numtyp prefactor,
   // drk += fc*gijk_d*ex_delr*dcosdrk;
   // drk += -fc*gijk*ex_delr_d*rik_hat;
 
-  vec3_scale(dfc*gijk*ex_delr,(numtyp *)rik_hat,drk);
-  vec3_scaleadd(fc*gijk_d*ex_delr,dcosdrk,drk,drk);
-  vec3_scaleadd(-fc*gijk*ex_delr_d,(numtyp *)rik_hat,drk,drk);
-  vec3_scale(prefactor,drk,drk);
+  vec3_scale(dfc*gijk*ex_delr,rik_hat,tmp3);
+  vec3_scaleadd(fc*gijk_d*ex_delr,dcosdrk,tmp3,drk);
+  vec3_scaleadd(-fc*gijk*ex_delr_d,rik_hat,drk,tmp3);
+  vec3_scale(prefactor,tmp3,drk);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -531,8 +531,8 @@ ucl_inline void attractive(const numtyp param_bigr,
                            numtyp fk[3])
 {
   numtyp rij_hat[3],rik_hat[3];
-  vec3_scale(rijinv,(numtyp *)delrij,rij_hat);
-  vec3_scale(rikinv,(numtyp *)delrik,rik_hat);
+  vec3_scale(rijinv,delrij,rij_hat);
+  vec3_scale(rikinv,delrik,rik_hat);
   ters_zetaterm_d(prefactor,rij_hat,rij,rik_hat,rik,
                   param_bigr, param_bigd, param_powermint, param_lam3,
                   param_h, param_c1, param_c2, param_c3, param_c4, param_c5,
@@ -559,8 +559,8 @@ ucl_inline void attractive_fi(const numtyp param_bigr,
                               numtyp fi[3])
 {
   numtyp rij_hat[3],rik_hat[3];
-  vec3_scale(rijinv,(numtyp *)delrij,rij_hat);
-  vec3_scale(rikinv,(numtyp *)delrik,rik_hat);
+  vec3_scale(rijinv,delrij,rij_hat);
+  vec3_scale(rikinv,delrik,rik_hat);
   ters_zetaterm_d_fi(prefactor,rij_hat,rij,rik_hat,rik,
                   param_bigr, param_bigd, param_powermint, param_lam3,
                   param_h, param_c1, param_c2, param_c3, param_c4, param_c5,
@@ -587,8 +587,8 @@ ucl_inline void attractive_fj(const numtyp param_bigr,
                               numtyp fj[3])
 {
   numtyp rij_hat[3],rik_hat[3];
-  vec3_scale(rijinv,(numtyp *)delrij,rij_hat);
-  vec3_scale(rikinv,(numtyp *)delrik,rik_hat);
+  vec3_scale(rijinv,delrij,rij_hat);
+  vec3_scale(rikinv,delrik,rik_hat);
   ters_zetaterm_d_fj(prefactor,rij_hat,rij,rik_hat,rik,
                      param_bigr, param_bigd, param_powermint, param_lam3,
                      param_h, param_c1, param_c2, param_c3, param_c4, param_c5,
@@ -615,8 +615,8 @@ ucl_inline void attractive_fk(const numtyp param_bigr,
                               numtyp fk[3])
 {
   numtyp rij_hat[3],rik_hat[3];
-  vec3_scale(rijinv,(numtyp *)delrij,rij_hat);
-  vec3_scale(rikinv,(numtyp *)delrik,rik_hat);
+  vec3_scale(rijinv,delrij,rij_hat);
+  vec3_scale(rikinv,delrik,rik_hat);
   ters_zetaterm_d_fk(prefactor,rij_hat,rij,rik_hat,rik,
                      param_bigr, param_bigd, param_powermint, param_lam3,
                      param_h, param_c1, param_c2, param_c3, param_c4, param_c5,
diff --git a/lib/gpu/lal_tersoff_zbl_extra.h b/lib/gpu/lal_tersoff_zbl_extra.h
index e8ac3b2438..6ea3418f20 100644
--- a/lib/gpu/lal_tersoff_zbl_extra.h
+++ b/lib/gpu/lal_tersoff_zbl_extra.h
@@ -37,16 +37,16 @@ ucl_inline void vec3_add(const numtyp x[3], const numtyp y[3], numtyp z[3])
   z[0] = x[0]+y[0]; z[1] = x[1]+y[1]; z[2] = x[2]+y[2];
 }
 
-ucl_inline void vec3_scale(const numtyp k, numtyp x[3], numtyp y[3])
+ucl_inline void vec3_scale(const numtyp k, const numtyp x[3], numtyp y[3])
 {
-  // return y = k * x  (y can be at the same address as x)
+  // return y = k * x
   y[0] = k*x[0]; y[1] = k*x[1]; y[2] = k*x[2];
 }
 
-ucl_inline void vec3_scaleadd(const numtyp k, numtyp x[3],
+ucl_inline void vec3_scaleadd(const numtyp k, const numtyp x[3],
                               const numtyp y[3], numtyp z[3])
 {
-  // return z = k * x + y  (z can be at the same address as x)
+  // return z = k * x + y
   z[0] = k*x[0]+y[0]; z[1] = k*x[1]+y[1]; z[2] = k*x[2]+y[2];
 }
 
@@ -91,16 +91,16 @@ ucl_inline void costheta_d(const numtyp rij_hat[3],
                            numtyp drj[3],
                            numtyp drk[3])
 {
+  numtyp tmp3[3];
   // first element is derivative wrt Ri, second wrt Rj, third wrt Rk
+  const numtyp cos_theta = vec3_dot(rij_hat,rik_hat);
 
-  numtyp cos_theta = vec3_dot(rij_hat,rik_hat);
-
-  vec3_scaleadd(-cos_theta,(numtyp *)rij_hat,(numtyp *)rik_hat,drj);
-  vec3_scale(ucl_recip(rij),drj,drj);
-  vec3_scaleadd(-cos_theta,(numtyp *)rik_hat,(numtyp *)rij_hat,drk);
-  vec3_scale(ucl_recip(rik),drk,drk);
-  vec3_add(drj,drk,dri);
-  vec3_scale((numtyp)-1.0,dri,dri);
+  vec3_scaleadd(-cos_theta,rij_hat,rik_hat,tmp3);
+  vec3_scale(ucl_recip(rij),tmp3,drj);
+  vec3_scaleadd(-cos_theta,rik_hat,rij_hat,tmp3);
+  vec3_scale(ucl_recip(rik),tmp3,drk);
+  vec3_add(drj,drk,tmp3);
+  vec3_scale((numtyp)-1.0,tmp3,dri);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -246,7 +246,7 @@ ucl_inline void ters_zetaterm_d(const numtyp prefactor,
                                 numtyp drk[3])
 {
   numtyp gijk,gijk_d,ex_delr,ex_delr_d,fc,dfc,cos_theta,tmp;
-  numtyp dcosdri[3],dcosdrj[3],dcosdrk[3];
+  numtyp dcosdri[3],dcosdrj[3],dcosdrk[3],tmp3[3];
 
   fc = ters_fc(rik,param_bigr,param_bigd);
   dfc = ters_fc_d(rik,param_bigr,param_bigd);
@@ -273,29 +273,29 @@ ucl_inline void ters_zetaterm_d(const numtyp prefactor,
   // dri += fc*gijk_d*ex_delr*dcosdri;
   // dri += fc*gijk*ex_delr_d*(rik_hat - rij_hat);
 
-  vec3_scale(-dfc*gijk*ex_delr,(numtyp *)rik_hat,dri);
-  vec3_scaleadd(fc*gijk_d*ex_delr,dcosdri,dri,dri);
-  vec3_scaleadd(fc*gijk*ex_delr_d,(numtyp *)rik_hat,dri,dri);
-  vec3_scaleadd(-fc*gijk*ex_delr_d,(numtyp *)rij_hat,dri,dri);
-  vec3_scale(prefactor,dri,dri);
+  vec3_scale(-dfc*gijk*ex_delr,rik_hat,dri);
+  vec3_scaleadd(fc*gijk_d*ex_delr,dcosdri,dri,tmp3);
+  vec3_scaleadd(fc*gijk*ex_delr_d,rik_hat,tmp3,dri);
+  vec3_scaleadd(-fc*gijk*ex_delr_d,rij_hat,dri,tmp3);
+  vec3_scale(prefactor,tmp3,dri);
 
   // compute the derivative wrt Rj
   // drj = fc*gijk_d*ex_delr*dcosdrj;
   // drj += fc*gijk*ex_delr_d*rij_hat;
 
   vec3_scale(fc*gijk_d*ex_delr,dcosdrj,drj);
-  vec3_scaleadd(fc*gijk*ex_delr_d,(numtyp *)rij_hat,drj,drj);
-  vec3_scale(prefactor,drj,drj);
+  vec3_scaleadd(fc*gijk*ex_delr_d,rij_hat,drj,tmp3);
+  vec3_scale(prefactor,tmp3,drj);
 
   // compute the derivative wrt Rk
   // drk = dfc*gijk*ex_delr*rik_hat;
   // drk += fc*gijk_d*ex_delr*dcosdrk;
   // drk += -fc*gijk*ex_delr_d*rik_hat;
 
-  vec3_scale(dfc*gijk*ex_delr,(numtyp *)rik_hat,drk);
-  vec3_scaleadd(fc*gijk_d*ex_delr,dcosdrk,drk,drk);
-  vec3_scaleadd(-fc*gijk*ex_delr_d,(numtyp *)rik_hat,drk,drk);
-  vec3_scale(prefactor,drk,drk);
+  vec3_scale(dfc*gijk*ex_delr,rik_hat,tmp3);
+  vec3_scaleadd(fc*gijk_d*ex_delr,dcosdrk,tmp3,drk);
+  vec3_scaleadd(-fc*gijk*ex_delr_d,rik_hat,drk,tmp3);
+  vec3_scale(prefactor,tmp3,drk);
 }
 
 ucl_inline void ters_zetaterm_d_fi(const numtyp prefactor,
@@ -314,7 +314,7 @@ ucl_inline void ters_zetaterm_d_fi(const numtyp prefactor,
                                    numtyp dri[3])
 {
   numtyp gijk,gijk_d,ex_delr,ex_delr_d,fc,dfc,cos_theta,tmp;
-  numtyp dcosdri[3],dcosdrj[3],dcosdrk[3];
+  numtyp dcosdri[3],dcosdrj[3],dcosdrk[3],tmp3[3];
 
   fc = ters_fc(rik,param_bigr,param_bigd);
   dfc = ters_fc_d(rik,param_bigr,param_bigd);
@@ -341,11 +341,11 @@ ucl_inline void ters_zetaterm_d_fi(const numtyp prefactor,
   // dri += fc*gijk_d*ex_delr*dcosdri;
   // dri += fc*gijk*ex_delr_d*(rik_hat - rij_hat);
 
-  vec3_scale(-dfc*gijk*ex_delr,(numtyp *)rik_hat,dri);
-  vec3_scaleadd(fc*gijk_d*ex_delr,dcosdri,dri,dri);
-  vec3_scaleadd(fc*gijk*ex_delr_d,(numtyp *)rik_hat,dri,dri);
-  vec3_scaleadd(-fc*gijk*ex_delr_d,(numtyp *)rij_hat,dri,dri);
-  vec3_scale(prefactor,dri,dri);
+  vec3_scale(-dfc*gijk*ex_delr,rik_hat,dri);
+  vec3_scaleadd(fc*gijk_d*ex_delr,dcosdri,dri,tmp3);
+  vec3_scaleadd(fc*gijk*ex_delr_d,rik_hat,tmp3,dri);
+  vec3_scaleadd(-fc*gijk*ex_delr_d,rij_hat,dri,tmp3);
+  vec3_scale(prefactor,tmp3,dri);
 }
 
 ucl_inline void ters_zetaterm_d_fj(const numtyp prefactor,
@@ -364,7 +364,7 @@ ucl_inline void ters_zetaterm_d_fj(const numtyp prefactor,
                                    numtyp drj[3])
 {
   numtyp gijk,gijk_d,ex_delr,ex_delr_d,fc,cos_theta,tmp;
-  numtyp dcosdri[3],dcosdrj[3],dcosdrk[3];
+  numtyp dcosdri[3],dcosdrj[3],dcosdrk[3],tmp3[3];
 
   fc = ters_fc(rik,param_bigr,param_bigd);
 
@@ -390,8 +390,8 @@ ucl_inline void ters_zetaterm_d_fj(const numtyp prefactor,
   // drj += fc*gijk*ex_delr_d*rij_hat;
 
   vec3_scale(fc*gijk_d*ex_delr,dcosdrj,drj);
-  vec3_scaleadd(fc*gijk*ex_delr_d,(numtyp *)rij_hat,drj,drj);
-  vec3_scale(prefactor,drj,drj);
+  vec3_scaleadd(fc*gijk*ex_delr_d,rij_hat,drj,tmp3);
+  vec3_scale(prefactor,tmp3,drj);
 }
 
 ucl_inline void ters_zetaterm_d_fk(const numtyp prefactor,
@@ -410,7 +410,7 @@ ucl_inline void ters_zetaterm_d_fk(const numtyp prefactor,
                                    numtyp drk[3])
 {
   numtyp gijk,gijk_d,ex_delr,ex_delr_d,fc,dfc,cos_theta,tmp;
-  numtyp dcosdri[3],dcosdrj[3],dcosdrk[3];
+  numtyp dcosdri[3],dcosdrj[3],dcosdrk[3],tmp3[3];
 
   fc = ters_fc(rik,param_bigr,param_bigd);
   dfc = ters_fc_d(rik,param_bigr,param_bigd);
@@ -437,10 +437,10 @@ ucl_inline void ters_zetaterm_d_fk(const numtyp prefactor,
   // drk += fc*gijk_d*ex_delr*dcosdrk;
   // drk += -fc*gijk*ex_delr_d*rik_hat;
 
-  vec3_scale(dfc*gijk*ex_delr,(numtyp *)rik_hat,drk);
-  vec3_scaleadd(fc*gijk_d*ex_delr,dcosdrk,drk,drk);
-  vec3_scaleadd(-fc*gijk*ex_delr_d,(numtyp *)rik_hat,drk,drk);
-  vec3_scale(prefactor,drk,drk);
+  vec3_scale(dfc*gijk*ex_delr,rik_hat,tmp3);
+  vec3_scaleadd(fc*gijk_d*ex_delr,dcosdrk,tmp3,drk);
+  vec3_scaleadd(-fc*gijk*ex_delr_d,rik_hat,drk,tmp3);
+  vec3_scale(prefactor,tmp3,drk);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -604,8 +604,8 @@ ucl_inline void attractive(const numtyp param_bigr,
                            numtyp fk[3])
 {
   numtyp rij_hat[3],rik_hat[3];
-  vec3_scale(rijinv,(numtyp *)delrij,rij_hat);
-  vec3_scale(rikinv,(numtyp *)delrik,rik_hat);
+  vec3_scale(rijinv,delrij,rij_hat);
+  vec3_scale(rikinv,delrik,rik_hat);
   ters_zetaterm_d(prefactor,rij_hat,rij,rik_hat,rik,
                   param_bigr, param_bigd, param_powermint, param_lam3,
                   param_c, param_d, param_h, param_gamma, fi, fj, fk);
@@ -629,8 +629,8 @@ ucl_inline void attractive_fi(const numtyp param_bigr,
                               numtyp fi[3])
 {
   numtyp rij_hat[3],rik_hat[3];
-  vec3_scale(rijinv,(numtyp *)delrij,rij_hat);
-  vec3_scale(rikinv,(numtyp *)delrik,rik_hat);
+  vec3_scale(rijinv,delrij,rij_hat);
+  vec3_scale(rikinv,delrik,rik_hat);
   ters_zetaterm_d_fi(prefactor,rij_hat,rij,rik_hat,rik,
                   param_bigr, param_bigd, param_powermint, param_lam3,
                   param_c, param_d, param_h, param_gamma, fi);
@@ -654,8 +654,8 @@ ucl_inline void attractive_fj(const numtyp param_bigr,
                               numtyp fj[3])
 {
   numtyp rij_hat[3],rik_hat[3];
-  vec3_scale(rijinv,(numtyp *)delrij,rij_hat);
-  vec3_scale(rikinv,(numtyp *)delrik,rik_hat);
+  vec3_scale(rijinv,delrij,rij_hat);
+  vec3_scale(rikinv,delrik,rik_hat);
   ters_zetaterm_d_fj(prefactor,rij_hat,rij,rik_hat,rik,
                      param_bigr, param_bigd, param_powermint, param_lam3,
                      param_c, param_d, param_h, param_gamma, fj);
@@ -679,8 +679,8 @@ ucl_inline void attractive_fk(const numtyp param_bigr,
                               numtyp fk[3])
 {
   numtyp rij_hat[3],rik_hat[3];
-  vec3_scale(rijinv,(numtyp *)delrij,rij_hat);
-  vec3_scale(rikinv,(numtyp *)delrik,rik_hat);
+  vec3_scale(rijinv,delrij,rij_hat);
+  vec3_scale(rikinv,delrik,rik_hat);
   ters_zetaterm_d_fk(prefactor,rij_hat,rij,rik_hat,rik,
                      param_bigr, param_bigd, param_powermint, param_lam3,
                      param_c, param_d, param_h, param_gamma, fk);

From df2050343486e784dfbfd651eb766d0677554b14 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 9 Feb 2023 07:44:40 -0500
Subject: [PATCH 322/488] make fallback url function available to plugin
 compilations

---
 cmake/Modules/LAMMPSInterfacePlugin.cmake | 12 ++++++++++++
 cmake/Modules/LAMMPSUtils.cmake           |  1 +
 2 files changed, 13 insertions(+)

diff --git a/cmake/Modules/LAMMPSInterfacePlugin.cmake b/cmake/Modules/LAMMPSInterfacePlugin.cmake
index 79e9a0955c..c1cc613496 100644
--- a/cmake/Modules/LAMMPSInterfacePlugin.cmake
+++ b/cmake/Modules/LAMMPSInterfacePlugin.cmake
@@ -88,6 +88,18 @@ function(get_lammps_version version_header variable)
     set(${variable} "${date}" PARENT_SCOPE)
 endfunction()
 
+# determine canonical URL for downloading backup copy from download.lammps.org/thirdparty
+function(GetFallbackURL input output)
+  string(REPLACE "_URL" "" _tmp ${input})
+  string(TOLOWER ${_tmp} libname)
+  string(REGEX REPLACE "^https://.*/([^/]+gz)" "${LAMMPS_THIRDPARTY_URL}/${libname}-\\1" newurl "${${input}}")
+  if ("${newurl}" STREQUAL "${${input}}")
+    set(${output} "" PARENT_SCOPE)
+  else()
+    set(${output} ${newurl} PARENT_SCOPE)
+  endif()
+endfunction(GetFallbackURL)
+
 #################################################################################
 # LAMMPS C++ interface. We only need the header related parts except on windows.
 add_library(lammps INTERFACE)
diff --git a/cmake/Modules/LAMMPSUtils.cmake b/cmake/Modules/LAMMPSUtils.cmake
index 9dd123e55a..03ac8a3258 100644
--- a/cmake/Modules/LAMMPSUtils.cmake
+++ b/cmake/Modules/LAMMPSUtils.cmake
@@ -150,6 +150,7 @@ if((CMAKE_SYSTEM_NAME STREQUAL "Linux") AND (EXISTS /etc/os-release))
   set(CMAKE_DISTRO_VERSION ${disversion})
 endif()
 
+# determine canonical URL for downloading backup copy from download.lammps.org/thirdparty
 function(GetFallbackURL input output)
   string(REPLACE "_URL" "" _tmp ${input})
   string(TOLOWER ${_tmp} libname)

From 2396b2feea5457cf527df6f4133aca0f67ffd017 Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndactrung@gmail.com>
Date: Thu, 9 Feb 2023 23:55:14 -0600
Subject: [PATCH 323/488] Fixed bugs with gauss/gpu in bonded systems,
 including factor_lj in forces and energies

---
 lib/gpu/lal_gauss.cpp |  4 ++--
 lib/gpu/lal_gauss.cu  | 27 +++++++++++++++++----------
 2 files changed, 19 insertions(+), 12 deletions(-)

diff --git a/lib/gpu/lal_gauss.cpp b/lib/gpu/lal_gauss.cpp
index 6d8f0f02aa..5a7bd24b85 100644
--- a/lib/gpu/lal_gauss.cpp
+++ b/lib/gpu/lal_gauss.cpp
@@ -133,13 +133,13 @@ int GaussT::loop(const int eflag, const int vflag) {
   this->time_pair.start();
   if (shared_types) {
     this->k_pair_sel->set_size(GX,BX);
-    this->k_pair_sel->run(&this->atom->x, &gauss1,
+    this->k_pair_sel->run(&this->atom->x, &gauss1, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag, &vflag,
                           &ainum, &nbor_pitch, &this->_threads_per_atom);
   } else {
     this->k_pair.set_size(GX,BX);
-    this->k_pair.run(&this->atom->x, &gauss1, &_lj_types,
+    this->k_pair.run(&this->atom->x, &gauss1, &_lj_types, &sp_lj,
                      &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_gauss.cu b/lib/gpu/lal_gauss.cu
index 2540b8492f..cb6b72db30 100644
--- a/lib/gpu/lal_gauss.cu
+++ b/lib/gpu/lal_gauss.cu
@@ -27,6 +27,7 @@ _texture_2d( pos_tex,int4);
 __kernel void k_gauss(const __global numtyp4 *restrict x_,
                       const __global numtyp4 *restrict gauss1,
                       const int lj_types,
+                      const __global numtyp *restrict sp_lj,
                       const __global int *dev_nbor,
                       const __global int *dev_packed,
                       __global acctyp4 *restrict ans,
@@ -56,9 +57,11 @@ __kernel void k_gauss(const __global numtyp4 *restrict x_,
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
     int itype=ix.w;
 
+    numtyp factor_lj;
     for ( ; nbor<nbor_end; nbor+=n_stride) {
 
       int j=dev_packed[nbor];
+      factor_lj = sp_lj[sbmask(j)];
       j &= NEIGHMASK;
 
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
@@ -72,10 +75,9 @@ __kernel void k_gauss(const __global numtyp4 *restrict x_,
 
       int mtype=itype*lj_types+jtype;
       if (rsq<gauss1[mtype].z) {
-        numtyp r2inv = ucl_recip(rsq);
-        numtyp r = ucl_sqrt(rsq);
-        numtyp force = (numtyp)-2.0*gauss1[mtype].x*gauss1[mtype].y*rsq*
-        ucl_exp(-gauss1[mtype].y*rsq)*r2inv; //*factor_lj;
+        numtyp force = (numtyp)-2.0*gauss1[mtype].x*gauss1[mtype].y*
+          ucl_exp(-gauss1[mtype].y*rsq);
+        force*=factor_lj;
 
         f.x+=delx*force;
         f.y+=dely*force;
@@ -84,7 +86,7 @@ __kernel void k_gauss(const __global numtyp4 *restrict x_,
         if (EVFLAG && eflag) {
           numtyp e=-(gauss1[mtype].x*ucl_exp(-gauss1[mtype].y*rsq) -
             gauss1[mtype].w);
-          energy+=e; //factor_lj*e;
+          energy+=factor_lj*e;
         }
         if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
@@ -104,6 +106,7 @@ __kernel void k_gauss(const __global numtyp4 *restrict x_,
 
 __kernel void k_gauss_fast(const __global numtyp4 *restrict x_,
                            const __global numtyp4 *restrict gauss1_in,
+                           const __global numtyp *restrict sp_lj_in,
                            const __global int *dev_nbor,
                            const __global int *dev_packed,
                            __global acctyp4 *restrict ans,
@@ -114,6 +117,9 @@ __kernel void k_gauss_fast(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp4 gauss1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
+  __local numtyp sp_lj[4];
+  if (tid<4)
+    sp_lj[tid]=sp_lj_in[tid];
   int n_stride;
   local_allocate_store_pair();
 
@@ -141,9 +147,11 @@ __kernel void k_gauss_fast(const __global numtyp4 *restrict x_,
     int iw=ix.w;
     int itype=fast_mul((int)MAX_SHARED_TYPES,iw);
 
+    numtyp factor_lj;
     for ( ; nbor<nbor_end; nbor+=n_stride) {
 
       int j=dev_packed[nbor];
+      factor_lj = sp_lj[sbmask(j)];
       j &= NEIGHMASK;
 
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
@@ -156,10 +164,9 @@ __kernel void k_gauss_fast(const __global numtyp4 *restrict x_,
       numtyp rsq = delx*delx+dely*dely+delz*delz;
 
       if (rsq<gauss1[mtype].z) {
-        numtyp r2inv = ucl_recip(rsq);
-        numtyp r = ucl_sqrt(rsq);
-        numtyp force = (numtyp)-2.0*gauss1[mtype].x*gauss1[mtype].y*rsq*
-        ucl_exp(-gauss1[mtype].y*rsq)*r2inv; //*factor_lj;
+        numtyp force = (numtyp)-2.0*gauss1[mtype].x*gauss1[mtype].y*
+          ucl_exp(-gauss1[mtype].y*rsq);
+        force*=factor_lj;
 
         f.x+=delx*force;
         f.y+=dely*force;
@@ -168,7 +175,7 @@ __kernel void k_gauss_fast(const __global numtyp4 *restrict x_,
         if (EVFLAG && eflag) {
           numtyp e=-(gauss1[mtype].x*ucl_exp(-gauss1[mtype].y*rsq) -
             gauss1[mtype].w);
-          energy+=e; //factor_lj*e;
+          energy+=factor_lj*e;
         }
         if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;

From f176b8b14c7491f4f8d7e75bb0b5e7928bd12059 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 10 Feb 2023 05:03:45 -0500
Subject: [PATCH 324/488] consistently support special_bonds settings in pair
 style gauss

---
 doc/src/pair_gauss.rst                        |  25 ++-
 src/EXTRA-PAIR/pair_gauss.cpp                 | 176 +++++++++---------
 src/OPENMP/pair_gauss_omp.cpp                 |  79 ++++----
 .../force-styles/tests/mol-pair-gauss.yaml    | 128 ++++++-------
 4 files changed, 205 insertions(+), 203 deletions(-)

diff --git a/doc/src/pair_gauss.rst b/doc/src/pair_gauss.rst
index 4eb45a416b..cdc6c7745b 100644
--- a/doc/src/pair_gauss.rst
+++ b/doc/src/pair_gauss.rst
@@ -138,16 +138,19 @@ interaction.
 The :doc:`pair_modify <pair_modify>` table and tail options are not
 relevant for these pair styles.
 
-These pair styles write their information to :doc:`binary restart files <restart>`, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.
+These pair styles write their information to :doc:`binary restart files
+<restart>`, so pair_style and pair_coeff commands do not need to be
+specified in an input script that reads a restart file.
 
 These pair styles can only be used via the *pair* keyword of the
 :doc:`run_style respa <run_style>` command.  They do not support the
 *inner*, *middle*, *outer* keywords.
 
-The *gauss* pair style tallies an "occupancy" count of how many Gaussian-well
-sites have an atom within the distance at which the force is a maximum
-= sqrt(0.5/b).  This quantity can be accessed via the :doc:`compute pair <compute_pair>` command as a vector of values of length 1.
+The *gauss* pair style tallies an "occupancy" count of how many
+Gaussian-well sites have an atom within the distance at which the force
+is a maximum = sqrt(0.5/b).  This quantity can be accessed via the
+:doc:`compute pair <compute_pair>` command as a vector of values of
+length 1.
 
 To print this quantity to the log file (with a descriptive column
 heading) the following commands could be included in an input script:
@@ -167,14 +170,10 @@ The *gauss* and *gauss/cut* styles are part of the EXTRA-PAIR package.
 They are only enabled if LAMMPS is build with that package.  See the
 :doc:`Build package <Build_package>` page for more info.
 
-The *gauss* style does not apply :doc:`special_bonds <special_bonds>`
-factors. When using this pair style on a system that has bonds, the
-special_bonds factors, if using the default setting of 0.0, may need to
-be adjusted to some very small number (e.g. 1.0e-100), so that those
-special pairs are not completely excluded from the neighbor lists, but
-won't contribute forces or energies from styles (e.g. when used in
-combination with a :doc:`hybrid pair style <pair_hybrid>`) that do
-apply those factors.
+.. versionchanged:: TBD
+
+Prior to this version, the *gauss* pair style did not apply
+:doc:`special_bonds <special_bonds>` factors.
 
 Related commands
 """"""""""""""""
diff --git a/src/EXTRA-PAIR/pair_gauss.cpp b/src/EXTRA-PAIR/pair_gauss.cpp
index 1c2bb5f0d6..a9c146999b 100644
--- a/src/EXTRA-PAIR/pair_gauss.cpp
+++ b/src/EXTRA-PAIR/pair_gauss.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -18,20 +17,17 @@
 
 #include "pair_gauss.h"
 
-#include <cmath>
-#include <cstring>
 #include "atom.h"
 #include "comm.h"
-#include "force.h"
-#include "neigh_list.h"
-#include "memory.h"
 #include "error.h"
+#include "force.h"
+#include "memory.h"
+#include "neigh_list.h"
 
+#include <cmath>
 
 using namespace LAMMPS_NS;
 
-#define EPSILON 1.0e-10
-
 /* ---------------------------------------------------------------------- */
 
 PairGauss::PairGauss(LAMMPS *lmp) : Pair(lmp)
@@ -45,7 +41,7 @@ PairGauss::PairGauss(LAMMPS *lmp) : Pair(lmp)
 
 PairGauss::~PairGauss()
 {
-  delete [] pvector;
+  delete[] pvector;
 
   if (allocated) {
     memory->destroy(setflag);
@@ -62,19 +58,19 @@ PairGauss::~PairGauss()
 
 void PairGauss::compute(int eflag, int vflag)
 {
-  int i,j,ii,jj,inum,jnum,itype,jtype;
-  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
-  double rsq;
-  int *ilist,*jlist,*numneigh,**firstneigh;
+  int i, j, ii, jj, inum, jnum, itype, jtype;
+  double xtmp, ytmp, ztmp, rsq, delx, dely, delz, evdwl, fpair, factor_lj;
+  int *ilist, *jlist, *numneigh, **firstneigh;
 
   evdwl = 0.0;
-  ev_init(eflag,vflag);
+  ev_init(eflag, vflag);
   int occ = 0;
 
   double **x = atom->x;
   double **f = atom->f;
   int *type = atom->type;
   int nlocal = atom->nlocal;
+  double *special_lj = force->special_lj;
   int newton_pair = force->newton_pair;
 
   inum = list->inum;
@@ -95,38 +91,39 @@ void PairGauss::compute(int eflag, int vflag)
 
     for (jj = 0; jj < jnum; jj++) {
       j = jlist[jj];
+      factor_lj = special_lj[sbmask(j)];
       j &= NEIGHMASK;
 
       delx = xtmp - x[j][0];
       dely = ytmp - x[j][1];
       delz = ztmp - x[j][2];
-      rsq = delx*delx + dely*dely + delz*delz;
+      rsq = delx * delx + dely * dely + delz * delz;
       jtype = type[j];
 
       // define a Gaussian well to be occupied if
       // the site it interacts with is within the force maximum
 
-      if (eflag_global && rsq < 0.5/b[itype][jtype]) occ++;
+      if (eflag_global && rsq < 0.5 / b[itype][jtype]) occ++;
 
       if (rsq < cutsq[itype][jtype]) {
-        fpair = -2.0*a[itype][jtype]*b[itype][jtype] *
-          exp(-b[itype][jtype]*rsq);
+        fpair = -2.0 * a[itype][jtype] * b[itype][jtype] * exp(-b[itype][jtype] * rsq);
+        fpair *= factor_lj;
 
-        f[i][0] += delx*fpair;
-        f[i][1] += dely*fpair;
-        f[i][2] += delz*fpair;
+        f[i][0] += delx * fpair;
+        f[i][1] += dely * fpair;
+        f[i][2] += delz * fpair;
         if (newton_pair || j < nlocal) {
-          f[j][0] -= delx*fpair;
-          f[j][1] -= dely*fpair;
-          f[j][2] -= delz*fpair;
+          f[j][0] -= delx * fpair;
+          f[j][1] -= dely * fpair;
+          f[j][2] -= delz * fpair;
         }
 
-        if (eflag)
-          evdwl = -(a[itype][jtype]*exp(-b[itype][jtype]*rsq) -
-                    offset[itype][jtype]);
+        if (eflag) {
+          evdwl = -(a[itype][jtype] * exp(-b[itype][jtype] * rsq) - offset[itype][jtype]);
+          evdwl *= factor_lj;
+        }
 
-        if (evflag) ev_tally(i,j,nlocal,newton_pair,
-                             evdwl,0.0,fpair,delx,dely,delz);
+        if (evflag) ev_tally(i, j, nlocal, newton_pair, evdwl, 0.0, fpair, delx, dely, delz);
       }
     }
   }
@@ -142,19 +139,18 @@ void PairGauss::compute(int eflag, int vflag)
 void PairGauss::allocate()
 {
   allocated = 1;
-  int n = atom->ntypes;
+  int np1 = atom->ntypes + 1;
 
-  memory->create(setflag,n+1,n+1,"pair:setflag");
-  for (int i = 1; i <= n; i++)
-    for (int j = 1; j <= n; j++)
-      setflag[i][j] = 0;
+  memory->create(setflag, np1, np1, "pair:setflag");
+  for (int i = 1; i < np1; i++)
+    for (int j = 1; j < np1; j++) setflag[i][j] = 0;
 
-  memory->create(cutsq,n+1,n+1,"pair:cutsq");
+  memory->create(cutsq, np1, np1, "pair:cutsq");
 
-  memory->create(cut,n+1,n+1,"pair:cut_gauss");
-  memory->create(a,n+1,n+1,"pair:a");
-  memory->create(b,n+1,n+1,"pair:b");
-  memory->create(offset,n+1,n+1,"pair:offset");
+  memory->create(cut, np1, np1, "pair:cut_gauss");
+  memory->create(a, np1, np1, "pair:a");
+  memory->create(b, np1, np1, "pair:b");
+  memory->create(offset, np1, np1, "pair:offset");
 }
 
 /* ----------------------------------------------------------------------
@@ -163,14 +159,14 @@ void PairGauss::allocate()
 
 void PairGauss::settings(int narg, char **arg)
 {
-  if (narg != 1) error->all(FLERR,"Illegal pair_style command");
+  if (narg != 1) error->all(FLERR, "Illegal pair_style command");
 
-  cut_global = utils::numeric(FLERR,arg[0],false,lmp);
+  cut_global = utils::numeric(FLERR, arg[0], false, lmp);
 
   // reset cutoffs that have been explicitly set
 
   if (allocated) {
-    int i,j;
+    int i, j;
     for (i = 1; i <= atom->ntypes; i++)
       for (j = i; j <= atom->ntypes; j++)
         if (setflag[i][j]) cut[i][j] = cut_global;
@@ -183,23 +179,22 @@ void PairGauss::settings(int narg, char **arg)
 
 void PairGauss::coeff(int narg, char **arg)
 {
-  if (narg < 4 || narg > 5)
-    error->all(FLERR,"Incorrect args for pair coefficients");
+  if (narg < 4 || narg > 5) error->all(FLERR, "Incorrect args for pair coefficients");
   if (!allocated) allocate();
 
-  int ilo,ihi,jlo,jhi;
-  utils::bounds(FLERR,arg[0],1,atom->ntypes,ilo,ihi,error);
-  utils::bounds(FLERR,arg[1],1,atom->ntypes,jlo,jhi,error);
+  int ilo, ihi, jlo, jhi;
+  utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error);
+  utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error);
 
-  double a_one = utils::numeric(FLERR,arg[2],false,lmp);
-  double b_one = utils::numeric(FLERR,arg[3],false,lmp);
+  double a_one = utils::numeric(FLERR, arg[2], false, lmp);
+  double b_one = utils::numeric(FLERR, arg[3], false, lmp);
 
   double cut_one = cut_global;
-  if (narg == 5) cut_one = utils::numeric(FLERR,arg[4],false,lmp);
+  if (narg == 5) cut_one = utils::numeric(FLERR, arg[4], false, lmp);
 
   int count = 0;
   for (int i = ilo; i <= ihi; i++) {
-    for (int j = MAX(jlo,i); j<=jhi; j++) {
+    for (int j = MAX(jlo, i); j <= jhi; j++) {
       a[i][j] = a_one;
       b[i][j] = b_one;
       cut[i][j] = cut_one;
@@ -208,7 +203,7 @@ void PairGauss::coeff(int narg, char **arg)
     }
   }
 
-  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+  if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients");
 }
 
 /* ----------------------------------------------------------------------
@@ -220,10 +215,10 @@ double PairGauss::init_one(int i, int j)
   if (setflag[i][j] == 0) {
     double sign_bi = (b[i][i] >= 0.0) ? 1.0 : -1.0;
     double sign_bj = (b[j][j] >= 0.0) ? 1.0 : -1.0;
-    double si = sqrt(0.5/fabs(b[i][i]));
-    double sj = sqrt(0.5/fabs(b[j][j]));
+    double si = sqrt(0.5 / fabs(b[i][i]));
+    double sj = sqrt(0.5 / fabs(b[j][j]));
     double sij = mix_distance(si, sj);
-    b[i][j] = 0.5 / (sij*sij);
+    b[i][j] = 0.5 / (sij * sij);
     b[i][j] *= MAX(sign_bi, sign_bj);
 
     // Negative "a" values are useful for simulating repulsive particles.
@@ -234,12 +229,14 @@ double PairGauss::init_one(int i, int j)
     a[i][j] = mix_energy(fabs(a[i][i]), fabs(a[j][j]), si, sj);
     a[i][j] *= MIN(sign_ai, sign_aj);
 
-    cut[i][j] = mix_distance(cut[i][i],cut[j][j]);
+    cut[i][j] = mix_distance(cut[i][i], cut[j][j]);
   }
 
   // cutoff correction to energy
-  if (offset_flag) offset[i][j] = a[i][j]*exp(-b[i][j]*cut[i][j]*cut[i][j]);
-  else offset[i][j] = 0.0;
+  if (offset_flag)
+    offset[i][j] = a[i][j] * exp(-b[i][j] * cut[i][j] * cut[i][j]);
+  else
+    offset[i][j] = 0.0;
 
   a[j][i] = a[i][j];
   b[j][i] = b[i][j];
@@ -256,14 +253,14 @@ void PairGauss::write_restart(FILE *fp)
 {
   write_restart_settings(fp);
 
-  int i,j;
+  int i, j;
   for (i = 1; i <= atom->ntypes; i++)
     for (j = i; j <= atom->ntypes; j++) {
-      fwrite(&setflag[i][j],sizeof(int),1,fp);
+      fwrite(&setflag[i][j], sizeof(int), 1, fp);
       if (setflag[i][j]) {
-        fwrite(&a[i][j],sizeof(double),1,fp);
-        fwrite(&b[i][j],sizeof(double),1,fp);
-        fwrite(&cut[i][j],sizeof(double),1,fp);
+        fwrite(&a[i][j], sizeof(double), 1, fp);
+        fwrite(&b[i][j], sizeof(double), 1, fp);
+        fwrite(&cut[i][j], sizeof(double), 1, fp);
       }
     }
 }
@@ -277,21 +274,21 @@ void PairGauss::read_restart(FILE *fp)
   read_restart_settings(fp);
   allocate();
 
-  int i,j;
+  int i, j;
   int me = comm->me;
   for (i = 1; i <= atom->ntypes; i++)
     for (j = i; j <= atom->ntypes; j++) {
-      if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,nullptr,error);
-      MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
+      if (me == 0) utils::sfread(FLERR, &setflag[i][j], sizeof(int), 1, fp, nullptr, error);
+      MPI_Bcast(&setflag[i][j], 1, MPI_INT, 0, world);
       if (setflag[i][j]) {
         if (me == 0) {
-          utils::sfread(FLERR,&a[i][j],sizeof(double),1,fp,nullptr,error);
-          utils::sfread(FLERR,&b[i][j],sizeof(double),1,fp,nullptr,error);
-          utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,nullptr,error);
+          utils::sfread(FLERR, &a[i][j], sizeof(double), 1, fp, nullptr, error);
+          utils::sfread(FLERR, &b[i][j], sizeof(double), 1, fp, nullptr, error);
+          utils::sfread(FLERR, &cut[i][j], sizeof(double), 1, fp, nullptr, error);
         }
-        MPI_Bcast(&a[i][j],1,MPI_DOUBLE,0,world);
-        MPI_Bcast(&b[i][j],1,MPI_DOUBLE,0,world);
-        MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&a[i][j], 1, MPI_DOUBLE, 0, world);
+        MPI_Bcast(&b[i][j], 1, MPI_DOUBLE, 0, world);
+        MPI_Bcast(&cut[i][j], 1, MPI_DOUBLE, 0, world);
       }
     }
 }
@@ -302,9 +299,9 @@ void PairGauss::read_restart(FILE *fp)
 
 void PairGauss::write_restart_settings(FILE *fp)
 {
-  fwrite(&cut_global,sizeof(double),1,fp);
-  fwrite(&offset_flag,sizeof(int),1,fp);
-  fwrite(&mix_flag,sizeof(int),1,fp);
+  fwrite(&cut_global, sizeof(double), 1, fp);
+  fwrite(&offset_flag, sizeof(int), 1, fp);
+  fwrite(&mix_flag, sizeof(int), 1, fp);
 }
 
 /* ----------------------------------------------------------------------
@@ -314,13 +311,13 @@ void PairGauss::write_restart_settings(FILE *fp)
 void PairGauss::read_restart_settings(FILE *fp)
 {
   if (comm->me == 0) {
-    utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,nullptr,error);
-    utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,nullptr,error);
-    utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,nullptr,error);
+    utils::sfread(FLERR, &cut_global, sizeof(double), 1, fp, nullptr, error);
+    utils::sfread(FLERR, &offset_flag, sizeof(int), 1, fp, nullptr, error);
+    utils::sfread(FLERR, &mix_flag, sizeof(int), 1, fp, nullptr, error);
   }
-  MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world);
-  MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
-  MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
+  MPI_Bcast(&cut_global, 1, MPI_DOUBLE, 0, world);
+  MPI_Bcast(&offset_flag, 1, MPI_INT, 0, world);
+  MPI_Bcast(&mix_flag, 1, MPI_INT, 0, world);
 }
 
 /* ----------------------------------------------------------------------
@@ -329,8 +326,7 @@ void PairGauss::read_restart_settings(FILE *fp)
 
 void PairGauss::write_data(FILE *fp)
 {
-  for (int i = 1; i <= atom->ntypes; i++)
-    fprintf(fp,"%d %g %g\n",i,a[i][i],b[i][i]);
+  for (int i = 1; i <= atom->ntypes; i++) fprintf(fp, "%d %g %g\n", i, a[i][i], b[i][i]);
 }
 
 /* ----------------------------------------------------------------------
@@ -341,18 +337,18 @@ void PairGauss::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\n",i,j,a[i][j],b[i][j],cut[i][j]);
+      fprintf(fp, "%d %d %g %g %g\n", i, j, a[i][j], b[i][j], cut[i][j]);
 }
 
 /* ---------------------------------------------------------------------- */
 
 double PairGauss::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq,
-                         double /*factor_coul*/, double /*factor_lj*/,
-                         double &fforce)
+                         double /*factor_coul*/, double factor_lj, double &fforce)
 {
-  double philj =
-    -(a[itype][jtype]*exp(-b[itype][jtype]*rsq) - offset[itype][jtype]);
-  fforce = -2.0*a[itype][jtype]*b[itype][jtype] * exp(-b[itype][jtype]*rsq);
+  double philj = -(a[itype][jtype] * exp(-b[itype][jtype] * rsq) - offset[itype][jtype]);
+  philj *= factor_lj;
+  fforce = -2.0 * a[itype][jtype] * b[itype][jtype] * exp(-b[itype][jtype] * rsq);
+  fforce *= factor_lj;
   return philj;
 }
 
@@ -361,6 +357,6 @@ double PairGauss::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq,
 void *PairGauss::extract(const char *str, int &dim)
 {
   dim = 2;
-  if (strcmp(str,"a") == 0) return (void *) a;
+  if (strcmp(str, "a") == 0) return (void *) a;
   return nullptr;
 }
diff --git a/src/OPENMP/pair_gauss_omp.cpp b/src/OPENMP/pair_gauss_omp.cpp
index 12c197e768..18263d4d15 100644
--- a/src/OPENMP/pair_gauss_omp.cpp
+++ b/src/OPENMP/pair_gauss_omp.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -26,11 +25,9 @@
 #include "omp_compat.h"
 using namespace LAMMPS_NS;
 
-#define EPSILON 1.0e-10
 /* ---------------------------------------------------------------------- */
 
-PairGaussOMP::PairGaussOMP(LAMMPS *lmp) :
-  PairGauss(lmp), ThrOMP(lmp, THR_PAIR)
+PairGaussOMP::PairGaussOMP(LAMMPS *lmp) : PairGauss(lmp), ThrOMP(lmp, THR_PAIR)
 {
   suffix_flag |= Suffix::OMP;
   respa_enable = 0;
@@ -40,7 +37,7 @@ PairGaussOMP::PairGaussOMP(LAMMPS *lmp) :
 
 void PairGaussOMP::compute(int eflag, int vflag)
 {
-  ev_init(eflag,vflag);
+  ev_init(eflag, vflag);
 
   const int nall = atom->nlocal + atom->nghost;
   const int nthreads = comm->nthreads;
@@ -48,7 +45,7 @@ void PairGaussOMP::compute(int eflag, int vflag)
   double occ = 0.0;
 
 #if defined(_OPENMP)
-#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) reduction(+:occ)
+#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag, vflag) reduction(+ : occ)
 #endif
   {
     int ifrom, ito, tid;
@@ -60,39 +57,46 @@ void PairGaussOMP::compute(int eflag, int vflag)
 
     if (evflag) {
       if (eflag) {
-        if (force->newton_pair) occ = eval<1,1,1>(ifrom, ito, thr);
-        else occ = eval<1,1,0>(ifrom, ito, thr);
+        if (force->newton_pair)
+          occ = eval<1, 1, 1>(ifrom, ito, thr);
+        else
+          occ = eval<1, 1, 0>(ifrom, ito, thr);
       } else {
-        if (force->newton_pair) occ = eval<1,0,1>(ifrom, ito, thr);
-        else occ = eval<1,0,0>(ifrom, ito, thr);
+        if (force->newton_pair)
+          occ = eval<1, 0, 1>(ifrom, ito, thr);
+        else
+          occ = eval<1, 0, 0>(ifrom, ito, thr);
       }
     } else {
-      if (force->newton_pair) occ = eval<0,0,1>(ifrom, ito, thr);
-      else occ = eval<0,0,0>(ifrom, ito, thr);
+      if (force->newton_pair)
+        occ = eval<0, 0, 1>(ifrom, ito, thr);
+      else
+        occ = eval<0, 0, 0>(ifrom, ito, thr);
     }
 
     thr->timer(Timer::PAIR);
     reduce_thr(this, eflag, vflag, thr);
-  } // end of omp parallel region
+  }    // end of omp parallel region
 
   if (eflag_global) pvector[0] = occ;
 }
 
 template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
-double PairGaussOMP::eval(int iifrom, int iito, ThrData * const thr)
+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,rsq;
-  int *ilist,*jlist,*numneigh,**firstneigh;
+  int i, j, ii, jj, jnum, itype, jtype;
+  double xtmp, ytmp, ztmp, delx, dely, delz, evdwl, fpair, rsq;
+  int *ilist, *jlist, *numneigh, **firstneigh;
   int occ = 0;
 
   evdwl = 0.0;
 
-  const auto * _noalias const x = (dbl3_t *) atom->x[0];
-  auto * _noalias const f = (dbl3_t *) thr->get_f()[0];
-  const int * _noalias const type = atom->type;
+  const auto *_noalias const x = (dbl3_t *) atom->x[0];
+  auto *_noalias const f = (dbl3_t *) thr->get_f()[0];
+  const int *_noalias const type = atom->type;
+  const double *_noalias const special_lj = force->special_lj;
   const int nlocal = atom->nlocal;
-  double fxtmp,fytmp,fztmp;
+  double fxtmp, fytmp, fztmp;
 
   ilist = list->ilist;
   numneigh = list->numneigh;
@@ -109,42 +113,45 @@ double PairGaussOMP::eval(int iifrom, int iito, ThrData * const thr)
     itype = type[i];
     jlist = firstneigh[i];
     jnum = numneigh[i];
-    fxtmp=fytmp=fztmp=0.0;
+    fxtmp = fytmp = fztmp = 0.0;
 
     for (jj = 0; jj < jnum; jj++) {
       j = jlist[jj];
+      const double factor_lj = special_lj[sbmask(j)];
       j &= NEIGHMASK;
 
       delx = xtmp - x[j].x;
       dely = ytmp - x[j].y;
       delz = ztmp - x[j].z;
-      rsq = delx*delx + dely*dely + delz*delz;
+      rsq = delx * delx + dely * dely + delz * delz;
       jtype = type[j];
 
       // define a Gaussian well to be occupied if
       // the site it interacts with is within the force maximum
 
       if (EFLAG)
-        if (eflag_global && rsq < 0.5/b[itype][jtype]) occ++;
+        if (eflag_global && rsq < 0.5 / b[itype][jtype]) occ++;
 
       if (rsq < cutsq[itype][jtype]) {
-        fpair = -2.0*a[itype][jtype]*b[itype][jtype]*exp(-b[itype][jtype]*rsq);
+        fpair = -2.0 * a[itype][jtype] * b[itype][jtype] * exp(-b[itype][jtype] * rsq);
+        fpair *= factor_lj;
 
-        fxtmp += delx*fpair;
-        fytmp += dely*fpair;
-        fztmp += delz*fpair;
+        fxtmp += delx * fpair;
+        fytmp += dely * fpair;
+        fztmp += delz * fpair;
         if (NEWTON_PAIR || j < nlocal) {
-          f[j].x -= delx*fpair;
-          f[j].y -= dely*fpair;
-          f[j].z -= delz*fpair;
+          f[j].x -= delx * fpair;
+          f[j].y -= dely * fpair;
+          f[j].z -= delz * fpair;
         }
 
-        if (EFLAG)
-          evdwl = -(a[itype][jtype]*exp(-b[itype][jtype]*rsq) -
-                    offset[itype][jtype]);
+        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);
+        if (EVFLAG)
+          ev_tally_thr(this, i, j, nlocal, NEWTON_PAIR, evdwl, 0.0, fpair, delx, dely, delz, thr);
       }
     }
     f[i].x += fxtmp;
diff --git a/unittest/force-styles/tests/mol-pair-gauss.yaml b/unittest/force-styles/tests/mol-pair-gauss.yaml
index 5df85e0c3f..88ea376d5f 100644
--- a/unittest/force-styles/tests/mol-pair-gauss.yaml
+++ b/unittest/force-styles/tests/mol-pair-gauss.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 17 Feb 2022
-date_generated: Fri Mar 18 22:17:30 2022
+lammps_version: 8 Feb 2023
+date_generated: Fri Feb 10 04:35:42 2023
 epsilon: 5e-14
 skip_tests:
 prerequisites: ! |
@@ -21,72 +21,72 @@ pair_coeff: ! |
 extract: ! |
   a 2
 natoms: 29
-init_vdwl: -0.3864209232155955
+init_vdwl: -0.10744797594740513
 init_coul: 0
 init_stress: ! |-
-  -2.2163698035273618e-01 -2.4625537112111151e-01 -2.1305188258578470e-01  6.1866130132872003e-02  6.6571531323592207e-03  2.4462489698253043e-02
+  -1.1008516714247368e-01 -1.2186754451867259e-01 -9.8542625674496995e-02  3.1449705846190668e-02  7.6089266254867642e-03  1.8309130908749447e-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: -0.3863508651617164
+    1  6.3967388935615935e-03 -8.9571493541161559e-03 -2.6243495367571021e-03
+    2 -5.8925997783387395e-04 -1.6467452362593446e-03  3.9474993583852062e-04
+    3  6.4541909782685350e-03 -2.7518790414616788e-03 -1.1988207163740401e-03
+    4  1.7173451287781348e-03 -1.0661558546877452e-04  9.4766143245350446e-04
+    5  1.3640604274609371e-03  5.2189464017124855e-04 -1.7289542395764162e-03
+    6  7.5053558116135836e-03 -7.8008442916635047e-04  2.2571851729790136e-03
+    7  8.3795968749890409e-03  8.4698140531401750e-05  7.9566896360105874e-03
+    8  2.9576378106382336e-03  2.7674589237502013e-03 -1.3800458960768092e-03
+    9 -6.8101137697709914e-05 -3.4479763208106613e-04 -2.5941356000719553e-03
+   10 -2.5606662761393502e-03  5.4931707692542301e-03 -9.3119684414857094e-04
+   11  4.8953489579958687e-04  1.9131103445091924e-03  1.6644396272410174e-03
+   12 -1.1675327637667321e-02  9.5973244924826004e-04  1.8760227478274104e-03
+   13 -1.9229408858018125e-03 -1.5273825100896492e-04  5.5179749722991656e-04
+   14 -1.2828240307888158e-03 -3.8245527716947414e-04  2.7609608498598013e-03
+   15 -2.6060442482268012e-03 -2.1186266400159987e-03  2.3778251062230583e-04
+   16 -3.3980337566683412e-03  5.9576900525289264e-03 -4.5705974537114087e-03
+   17 -3.9313325721691108e-03  5.7862524954095653e-03 -7.8476500647319345e-03
+   18 -4.4024833272868361e-03 -8.0199476070002811e-03  7.0506526853925692e-03
+   19  1.7435858376498004e-04  1.2618943785668791e-04  1.4777623368941996e-04
+   20 -2.0763763676166395e-04 -1.8486278638647300e-04 -1.4545702140610665e-05
+   21 -2.3094929681373769e-03  2.8627074594353183e-03  2.2096366480569823e-03
+   22  4.4288112377976487e-04  1.5533647577931545e-04  4.5374867545560895e-04
+   23 -5.7258977202143764e-04 -3.1064002433965675e-04  2.2783380609201144e-05
+   24 -2.0888998040544597e-03 -1.8207426839036761e-03 -4.2932649963137327e-03
+   25  1.9475456066254769e-04 -1.1833520320337950e-04 -1.6748792244510374e-04
+   26 -4.1556297189798295e-04 -4.8191923887462638e-04 -1.3871041595514520e-04
+   27  1.8904879208478888e-03  2.0114948956210790e-03 -1.1958555043652932e-03
+   28  5.4016949423872510e-04 -8.4138794056923025e-05  3.2483661978743096e-04
+   29 -4.7591550125065788e-04 -3.7805829958259914e-04 -1.7110876038516800e-04
+run_vdwl: -0.10742358116477577
 run_coul: 0
 run_stress: ! |-
-  -2.2160110236171965e-01 -2.4617131296379000e-01 -2.1305840663314177e-01  6.1838681126107659e-02  6.6381976968359312e-03  2.4402003044659750e-02
+  -1.1006082820490694e-01 -1.2183895033722210e-01 -9.8544056061287286e-02  3.1434066108895035e-02  7.6054332065046241e-03  1.8296316078185181e-02
 run_forces: ! |2
-    1  6.6413062980785250e-03 -2.2643146328241739e-02 -1.1142942591208689e-02
-    2 -4.2827175516235612e-03 -6.1293692790411374e-03  3.5544412327760560e-03
-    3  1.4119948940250827e-02 -6.4770130378595647e-03 -3.4543300745505934e-03
-    4  9.1950674649061044e-03 -9.6181880037213058e-04  5.6407327955521839e-03
-    5  4.8139605807970181e-03  3.8756785373474725e-03 -9.5265345859732731e-03
-    6  1.1686087085798024e-02 -1.2058408819619352e-04  8.9440737448735885e-03
-    7  9.2903951061620062e-03  2.0470436506746757e-03  2.0893971575447097e-02
-    8  8.2293078546638102e-03  3.2320594356858930e-03 -5.5960424447553192e-03
-    9 -9.0531229139671548e-04 -2.9682892647793285e-03 -1.1310091180000625e-02
-   10 -3.3259540649788755e-03  1.5162058066139865e-02 -1.2051475979010121e-03
-   11  2.8653459452275495e-03  8.4232873380028633e-03  9.4992751088281042e-03
-   12 -2.2597913046721457e-02 -4.9554168226113669e-03  8.4125389603604290e-03
-   13 -9.4443544519883221e-03  1.4213463221588211e-03  1.5001514052453023e-03
-   14 -3.4584663474122380e-04 -1.8589408798251432e-03  1.0867482270335016e-02
-   15 -4.3501928045490360e-03 -9.8084491667171560e-03 -1.3028078079482534e-03
-   16 -1.1016280904427918e-02  1.9779721304587411e-02 -1.1270569619019189e-02
-   17 -3.3423858079814819e-03  8.2235538802195984e-03 -1.8736744422015096e-02
-   18 -4.3608515422088765e-03 -7.8746354806103706e-03  6.5742308189911851e-03
-   19  9.1906994708977803e-04  7.1287404601029134e-04  5.6400074161977465e-04
-   20 -9.9447892889066537e-04 -9.1770728964396954e-04  4.8034421345478542e-05
-   21 -1.1680763991239612e-03  4.2792686042234344e-03 -2.0399769668755026e-03
-   22  3.1591713175596393e-03  9.5574540137949749e-04  3.9720638190945401e-03
-   23 -4.4307388063199804e-03 -2.5263233108993562e-03  7.5473099454995423e-04
-   24 -3.0620441606671513e-03  1.9754767097317143e-03 -6.5470110878329164e-03
-   25  3.7077221581000219e-03 -2.6401622505421555e-04  2.6260279440605853e-03
-   26 -2.9551493935843225e-03 -4.1316756613083479e-03 -6.7756590474090739e-04
-   27  1.3660170615493567e-03  6.2236935799399491e-03 -2.6252513993441232e-03
-   28  4.1796626204497374e-03 -1.2023509872189564e-03  2.6623174423427176e-03
-   29 -3.5907655914288470e-03 -3.4720702537225047e-03 -1.0790575932565119e-03
+    1  6.3951182607409262e-03 -8.9545730680437412e-03 -2.6242747559400842e-03
+    2 -5.8940132985142637e-04 -1.6432865472356978e-03  3.9314816550261645e-04
+    3  6.4493680135179910e-03 -2.7508136736323781e-03 -1.1985914252700854e-03
+    4  1.7157340254504952e-03 -1.0645373608815925e-04  9.4797119947664693e-04
+    5  1.3638703830031701e-03  5.2199495314776776e-04 -1.7280157917857904e-03
+    6  7.5027803029913730e-03 -7.7992545467626452e-04  2.2542580363439260e-03
+    7  8.3790973418566787e-03  8.6964711023362301e-05  7.9549476717222789e-03
+    8  2.9600170939576595e-03  2.7677876464161800e-03 -1.3796592742572695e-03
+    9 -6.4851944444991254e-05 -3.4672203705875542e-04 -2.5935699450003449e-03
+   10 -2.5611753535538561e-03  5.4925092261102065e-03 -9.3045690231003775e-04
+   11  4.8983736198662245e-04  1.9115748764361731e-03  1.6629308583155874e-03
+   12 -1.1670568560250798e-02  9.5936201106161740e-04  1.8766858864372907e-03
+   13 -1.9194289686350334e-03 -1.5306898539863079e-04  5.4961829174280503e-04
+   14 -1.2795546260879820e-03 -3.8095864067789689e-04  2.7581590326053668e-03
+   15 -2.6123992882847165e-03 -2.1212782856001471e-03  2.3834468823455228e-04
+   16 -3.3974822936998559e-03  5.9551171086075615e-03 -4.5676348427171106e-03
+   17 -3.9304986491614574e-03  5.7834906955578757e-03 -7.8464040391146503e-03
+   18 -4.4036759081377110e-03 -8.0214055777730296e-03  7.0529490020863929e-03
+   19  1.7246101738774175e-04  1.2467198317308374e-04  1.4771603949694447e-04
+   20 -2.0504560588348406e-04 -1.8273510588466313e-04 -1.4399117733621655e-05
+   21 -2.3100182076283716e-03  2.8627603983808606e-03  2.2112169537780555e-03
+   22  4.4298531465963761e-04  1.5549858717522525e-04  4.5294060847149182e-04
+   23 -5.7261101837172428e-04 -3.0956825334589567e-04  2.2660319228822179e-05
+   24 -2.0891130362891692e-03 -1.8217407569914542e-03 -4.2926590911060896e-03
+   25  1.9572941661502480e-04 -1.1608017944239833e-04 -1.6583785661338941e-04
+   26 -4.1608783560330648e-04 -4.8239423005540976e-04 -1.4005216918917679e-04
+   27  1.8902324250959931e-03  2.0113877029906300e-03 -1.1947874546904412e-03
+   28  5.4065339019595659e-04 -8.3834857585872457e-05  3.2474503896207270e-04
+   29 -4.7597172157538961e-04 -3.7828051059014876e-04 -1.7194912667675645e-04
 ...

From 188ee5af1555f94661f59cb90600861c045b1073 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 11 Feb 2023 18:59:52 -0500
Subject: [PATCH 325/488] use MAXBIGINT_DOUBLE which does not overflow when
 casting back to bigint

---
 src/lmptype.h    |  5 +++++
 src/variable.cpp | 26 +++++++++++++-------------
 2 files changed, 18 insertions(+), 13 deletions(-)

diff --git a/src/lmptype.h b/src/lmptype.h
index 83f5a14bc0..b78eeb19ca 100644
--- a/src/lmptype.h
+++ b/src/lmptype.h
@@ -95,6 +95,8 @@ typedef int64_t bigint;
 #define MAXSMALLINT INT_MAX
 #define MAXTAGINT INT_MAX
 #define MAXBIGINT INT64_MAX
+// INT64_MAX cannot be represented with a double. reduce to avoid overflow when casting back.
+#define MAXBIGINT_DOUBLE (INT64_MAX-512)
 
 #define MPI_LMP_TAGINT MPI_INT
 #define MPI_LMP_IMAGEINT MPI_INT
@@ -132,6 +134,8 @@ typedef int64_t bigint;
 #define MAXSMALLINT INT_MAX
 #define MAXTAGINT INT64_MAX
 #define MAXBIGINT INT64_MAX
+// INT64_MAX cannot be represented with a double. reduce to avoid overflow when casting back.
+#define MAXBIGINT_DOUBLE (INT64_MAX-512)
 
 #define MPI_LMP_TAGINT MPI_LL
 #define MPI_LMP_IMAGEINT MPI_LL
@@ -168,6 +172,7 @@ typedef int bigint;
 #define MAXSMALLINT INT_MAX
 #define MAXTAGINT INT_MAX
 #define MAXBIGINT INT_MAX
+#define MAXBIGINT_DOUBLE INT_MAX
 
 #define MPI_LMP_TAGINT MPI_INT
 #define MPI_LMP_IMAGEINT MPI_INT
diff --git a/src/variable.cpp b/src/variable.cpp
index 0fff76e785..1cfc3b5a5d 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -2689,8 +2689,8 @@ double Variable::collapse_tree(Tree *tree)
     else if (update->ntimestep < ivalue2) {
       bigint offset = update->ntimestep - ivalue1;
       tree->value = ivalue1 + (offset/ivalue3)*ivalue3 + ivalue3;
-      if (tree->value > ivalue2) tree->value = (double) MAXBIGINT;
-    } else tree->value = (double) MAXBIGINT;
+      if (tree->value > ivalue2) tree->value = (double) MAXBIGINT_DOUBLE;
+    } else tree->value = (double) MAXBIGINT_DOUBLE;
     return tree->value;
   }
 
@@ -2726,11 +2726,11 @@ double Variable::collapse_tree(Tree *tree)
         if (istep > ivalue5) {
           offset = ivalue5 - ivalue1;
           istep = ivalue1 + (offset/ivalue3)*ivalue3 + ivalue3;
-          if (istep > ivalue2) istep = MAXBIGINT;
+          if (istep > ivalue2) istep = MAXBIGINT_DOUBLE;
         }
       }
-    } else istep = MAXBIGINT;
-    tree->value = istep;
+    } else istep = MAXBIGINT_DOUBLE;
+    tree->value = (double)istep;
     return tree->value;
   }
 
@@ -3028,8 +3028,8 @@ double Variable::eval_tree(Tree *tree, int i)
     else if (update->ntimestep < ivalue2) {
       bigint offset = update->ntimestep - ivalue1;
       arg = ivalue1 + (offset/ivalue3)*ivalue3 + ivalue3;
-      if (arg > ivalue2) arg = (double) MAXBIGINT;
-    } else arg = (double) MAXBIGINT;
+      if (arg > ivalue2) arg = (double) MAXBIGINT_DOUBLE;
+    } else arg = (double) MAXBIGINT_DOUBLE;
     return arg;
   }
 
@@ -3060,10 +3060,10 @@ double Variable::eval_tree(Tree *tree, int i)
         if (istep > ivalue5) {
           offset = ivalue5 - ivalue1;
           istep = ivalue1 + (offset/ivalue3)*ivalue3 + ivalue3;
-          if (istep > ivalue2) istep = MAXBIGINT;
+          if (istep > ivalue2) istep = MAXBIGINT_DOUBLE;
         }
       }
-    } else istep = MAXBIGINT;
+    } else istep = MAXBIGINT_DOUBLE;
     arg = istep;
     return arg;
   }
@@ -3595,8 +3595,8 @@ int Variable::math_function(char *word, char *contents, Tree **tree, Tree **tree
       else if (update->ntimestep < ivalue2) {
         bigint offset = update->ntimestep - ivalue1;
         value = ivalue1 + (offset/ivalue3)*ivalue3 + ivalue3;
-        if (value > ivalue2) value = (double) MAXBIGINT;
-      } else value = (double) MAXBIGINT;
+        if (value > ivalue2) value = (double) MAXBIGINT_DOUBLE;
+      } else value = (double) MAXBIGINT_DOUBLE;
       argstack[nargstack++] = value;
     }
 
@@ -3630,10 +3630,10 @@ int Variable::math_function(char *word, char *contents, Tree **tree, Tree **tree
           if (istep > ivalue5) {
             offset = ivalue5 - ivalue1;
             istep = ivalue1 + (offset/ivalue3)*ivalue3 + ivalue3;
-            if (istep > ivalue2) istep = MAXBIGINT;
+            if (istep > ivalue2) istep = MAXBIGINT_DOUBLE;
           }
         }
-      } else istep = MAXBIGINT;
+      } else istep = MAXBIGINT_DOUBLE;
       double value = istep;
       argstack[nargstack++] = value;
     }

From facbeac0520e60edf88c80269dd153f863a57c54 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 14 Feb 2023 15:37:59 -0500
Subject: [PATCH 326/488] move definition of MAXBIGINT_DOUBLE to variable.cpp

---
 src/lmptype.h    | 5 -----
 src/variable.cpp | 9 ++++++++-
 2 files changed, 8 insertions(+), 6 deletions(-)

diff --git a/src/lmptype.h b/src/lmptype.h
index b78eeb19ca..83f5a14bc0 100644
--- a/src/lmptype.h
+++ b/src/lmptype.h
@@ -95,8 +95,6 @@ typedef int64_t bigint;
 #define MAXSMALLINT INT_MAX
 #define MAXTAGINT INT_MAX
 #define MAXBIGINT INT64_MAX
-// INT64_MAX cannot be represented with a double. reduce to avoid overflow when casting back.
-#define MAXBIGINT_DOUBLE (INT64_MAX-512)
 
 #define MPI_LMP_TAGINT MPI_INT
 #define MPI_LMP_IMAGEINT MPI_INT
@@ -134,8 +132,6 @@ typedef int64_t bigint;
 #define MAXSMALLINT INT_MAX
 #define MAXTAGINT INT64_MAX
 #define MAXBIGINT INT64_MAX
-// INT64_MAX cannot be represented with a double. reduce to avoid overflow when casting back.
-#define MAXBIGINT_DOUBLE (INT64_MAX-512)
 
 #define MPI_LMP_TAGINT MPI_LL
 #define MPI_LMP_IMAGEINT MPI_LL
@@ -172,7 +168,6 @@ typedef int bigint;
 #define MAXSMALLINT INT_MAX
 #define MAXTAGINT INT_MAX
 #define MAXBIGINT INT_MAX
-#define MAXBIGINT_DOUBLE INT_MAX
 
 #define MPI_LMP_TAGINT MPI_INT
 #define MPI_LMP_IMAGEINT MPI_INT
diff --git a/src/variable.cpp b/src/variable.cpp
index 1cfc3b5a5d..9d5281531e 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -72,7 +72,14 @@ enum{DONE,ADD,SUBTRACT,MULTIPLY,DIVIDE,CARAT,MODULO,UNARY,
 enum{SUM,XMIN,XMAX,AVE,TRAP,SLOPE};
 
 
-#define BIG 1.0e20
+static constexpr double BIG = 1.0e20;
+
+// INT64_MAX cannot be represented with a double. reduce to avoid overflow when casting back.
+#if defined(LAMMPS_SMALLBIG) || defined(LAMMPS_BIGBIG)
+static constexpr double MAXBIGINT_DOUBLE = (double) (MAXBIGINT-512);
+#else
+static constexpr double MAXBIGINT_DOUBLE = (double) MAXBIGINT;
+#endif
 
 // constants for variable expressions. customize by adding new items.
 // if needed (cf. 'version') initialize in Variable class constructor.

From ce10614cab45b2e8eb383cb93ce649b8ec640bdf Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 17 Feb 2023 12:44:58 -0500
Subject: [PATCH 327/488] backport region check move to init() function for fix
 gcmc and fix widom

---
 src/MC/fix_gcmc.cpp  | 27 +++++++++++++--------------
 src/MC/fix_widom.cpp | 25 ++++++++++++-------------
 2 files changed, 25 insertions(+), 27 deletions(-)

diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp
index 19e7b3170d..3a78ad7100 100644
--- a/src/MC/fix_gcmc.cpp
+++ b/src/MC/fix_gcmc.cpp
@@ -138,18 +138,6 @@ FixGCMC::FixGCMC(LAMMPS *lmp, int narg, char **arg) :
     region_zlo = region->extent_zlo;
     region_zhi = region->extent_zhi;
 
-    if (triclinic) {
-      if ((region_xlo < domain->boxlo_bound[0]) || (region_xhi > domain->boxhi_bound[0]) ||
-          (region_ylo < domain->boxlo_bound[1]) || (region_yhi > domain->boxhi_bound[1]) ||
-          (region_zlo < domain->boxlo_bound[2]) || (region_zhi > domain->boxhi_bound[2]))
-        error->all(FLERR,"Fix gcmc region {} extends outside simulation box", region->id);
-    } else {
-      if ((region_xlo < domain->boxlo[0]) || (region_xhi > domain->boxhi[0]) ||
-          (region_ylo < domain->boxlo[1]) || (region_yhi > domain->boxhi[1]) ||
-          (region_zlo < domain->boxlo[2]) || (region_zhi > domain->boxhi[2]))
-        error->all(FLERR,"Fix gcmc region {} extends outside simulation box", region->id);
-    }
-
     // estimate region volume using MC trials
 
     double coord[3];
@@ -457,6 +445,17 @@ void FixGCMC::init()
   }
 
   triclinic = domain->triclinic;
+  if (triclinic) {
+    if ((region_xlo < domain->boxlo_bound[0]) || (region_xhi > domain->boxhi_bound[0]) ||
+        (region_ylo < domain->boxlo_bound[1]) || (region_yhi > domain->boxhi_bound[1]) ||
+        (region_zlo < domain->boxlo_bound[2]) || (region_zhi > domain->boxhi_bound[2]))
+      error->all(FLERR,"Fix gcmc region {} extends outside simulation box", region->id);
+  } else {
+    if ((region_xlo < domain->boxlo[0]) || (region_xhi > domain->boxhi[0]) ||
+        (region_ylo < domain->boxlo[1]) || (region_yhi > domain->boxhi[1]) ||
+        (region_zlo < domain->boxlo[2]) || (region_zhi > domain->boxhi[2]))
+      error->all(FLERR,"Fix gcmc region {} extends outside simulation box", region->id);
+  }
 
   // set probabilities for MC moves
 
@@ -656,7 +655,7 @@ void FixGCMC::init()
   else {
     double lambda = sqrt(force->hplanck*force->hplanck/
                          (2.0*MY_PI*gas_mass*force->mvv2e*
-                        force->boltz*reservoir_temperature));
+                          force->boltz*reservoir_temperature));
     zz = exp(beta*chemical_potential)/(pow(lambda,3.0));
   }
 
@@ -664,7 +663,7 @@ void FixGCMC::init()
   if (pressure_flag) zz = pressure*fugacity_coeff*beta/force->nktv2p;
 
   imagezero = ((imageint) IMGMAX << IMG2BITS) |
-             ((imageint) IMGMAX << IMGBITS) | IMGMAX;
+    ((imageint) IMGMAX << IMGBITS) | IMGMAX;
 
   // warning if group id is "all"
 
diff --git a/src/MC/fix_widom.cpp b/src/MC/fix_widom.cpp
index 6e1e2ce686..432e168edc 100644
--- a/src/MC/fix_widom.cpp
+++ b/src/MC/fix_widom.cpp
@@ -114,18 +114,6 @@ FixWidom::FixWidom(LAMMPS *lmp, int narg, char **arg) :
     region_zlo = region->extent_zlo;
     region_zhi = region->extent_zhi;
 
-    if (triclinic) {
-      if ((region_xlo < domain->boxlo_bound[0]) || (region_xhi > domain->boxhi_bound[0]) ||
-          (region_ylo < domain->boxlo_bound[1]) || (region_yhi > domain->boxhi_bound[1]) ||
-          (region_zlo < domain->boxlo_bound[2]) || (region_zhi > domain->boxhi_bound[2]))
-        error->all(FLERR,"Fix widom region {} extends outside simulation box", region->id);
-    } else {
-      if ((region_xlo < domain->boxlo[0]) || (region_xhi > domain->boxhi[0]) ||
-          (region_ylo < domain->boxlo[1]) || (region_yhi > domain->boxhi[1]) ||
-          (region_zlo < domain->boxlo[2]) || (region_zhi > domain->boxhi[2]))
-        error->all(FLERR,"Fix widom region {} extends outside simulation box", region->id);
-    }
-
     // estimate region volume using MC trials
 
     double coord[3];
@@ -279,6 +267,17 @@ void FixWidom::init()
   }
 
   triclinic = domain->triclinic;
+  if (triclinic) {
+    if ((region_xlo < domain->boxlo_bound[0]) || (region_xhi > domain->boxhi_bound[0]) ||
+        (region_ylo < domain->boxlo_bound[1]) || (region_yhi > domain->boxhi_bound[1]) ||
+        (region_zlo < domain->boxlo_bound[2]) || (region_zhi > domain->boxhi_bound[2]))
+      error->all(FLERR,"Fix widom region {} extends outside simulation box", region->id);
+  } else {
+    if ((region_xlo < domain->boxlo[0]) || (region_xhi > domain->boxhi[0]) ||
+        (region_ylo < domain->boxlo[1]) || (region_yhi > domain->boxhi[1]) ||
+        (region_zlo < domain->boxlo[2]) || (region_zhi > domain->boxhi[2]))
+      error->all(FLERR,"Fix widom region {} extends outside simulation box", region->id);
+  }
 
   ave_widom_chemical_potential = 0.0;
 
@@ -406,7 +405,7 @@ void FixWidom::init()
   beta = 1.0/(force->boltz*insertion_temperature);
 
   imagezero = ((imageint) IMGMAX << IMG2BITS) |
-             ((imageint) IMGMAX << IMGBITS) | IMGMAX;
+    ((imageint) IMGMAX << IMGBITS) | IMGMAX;
 
   // Current implementation is broken using
   // full_flag on molecules on more than one processor.

From fff7b2a859ea3c75f0b932df3d532713f40bbb33 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 23 Feb 2023 15:28:21 -0500
Subject: [PATCH 328/488] update unit test for correct fix wall/morse

---
 .../tests/fix-timestep-wall_morse_const.yaml  | 124 +++++++++---------
 1 file changed, 62 insertions(+), 62 deletions(-)

diff --git a/unittest/force-styles/tests/fix-timestep-wall_morse_const.yaml b/unittest/force-styles/tests/fix-timestep-wall_morse_const.yaml
index 89290d9d7d..391070609f 100644
--- a/unittest/force-styles/tests/fix-timestep-wall_morse_const.yaml
+++ b/unittest/force-styles/tests/fix-timestep-wall_morse_const.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 17 Feb 2022
-date_generated: Fri Mar 18 22:18:01 2022
+lammps_version: 8 Feb 2023
+date_generated: Thu Feb 23 15:26:55 2023
 epsilon: 4e-14
 skip_tests:
 prerequisites: ! |
@@ -15,68 +15,68 @@ post_commands: ! |
 input_file: in.fourmol
 natoms: 29
 run_stress: ! |2-
-   0.0000000000000000e+00 -1.6447328969000660e+03  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
-global_scalar: -715.4154062573953
+   0.0000000000000000e+00 -7.4088044731917480e+03  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+global_scalar: -860.4604684981359
 global_vector: ! |-
-  2 0 -362.76807567062644
+  2 0 -1661.6917920590186
 run_pos: ! |2
-    1 -2.7045893790409276e-01  2.5008322800634093e+00 -1.6714018607090519e-01
-    2  3.0963184116147618e-01  3.0014595399936281e+00 -8.5430140686816214e-01
-    3 -7.0384894984747937e-01  1.2309015375308219e+00 -6.2768436035697617e-01
-    4 -1.5818176791640250e+00  1.4837231080448017e+00 -1.2538740983093204e+00
-    5 -9.0718849446796412e-01  9.2653164987898939e-01  3.9954632131545287e-01
-    6  2.4831839235845354e-01  2.8313265654301789e-01 -1.2314236357880461e+00
-    7  3.4143526822589915e-01 -2.2646538152574006e-02 -2.5292291434660381e+00
-    8  1.1743552107695057e+00 -4.8863225989226533e-01 -6.3783434531274807e-01
-    9  1.3800524241606595e+00 -2.5274721157120961e-01  2.8353985893838241e-01
-   10  2.0510765222277745e+00 -1.4604063739388657e+00 -9.8323745091734549e-01
-   11  1.7878031944633563e+00 -1.9921863273237430e+00 -1.8890602447741953e+00
-   12  3.0063007043413612e+00 -4.9013350523119031e-01 -1.6231898109107055e+00
-   13  4.0515402959324174e+00 -8.9202011607291531e-01 -1.6400005529969197e+00
-   14  2.6066963345867493e+00 -4.1789253967796969e-01 -2.6634003609064330e+00
-   15  2.9695287187403183e+00  5.5422613159536682e-01 -1.2342022022307726e+00
-   16  2.6747029696074671e+00 -2.4124119055741526e+00 -2.3435746141560052e-02
-   17  2.2153577786599099e+00 -2.0897985188852957e+00  1.1963150795174466e+00
-   18  2.1369701703250228e+00  3.0158507415756075e+00 -3.5179348336071414e+00
-   19  1.5355837136078994e+00  2.6255292355588757e+00 -4.2353987779851296e+00
-   20  2.7727573003071933e+00  3.6923910440783931e+00 -3.9330842459453148e+00
-   21  4.9040128073837348e+00 -4.0752348170758461e+00 -3.6210314709795308e+00
-   22  4.3582355554510048e+00 -4.2126119427061379e+00 -4.4612844196307497e+00
+    1 -2.7052284503817647e-01  2.5377015779332015e+00 -1.6774875378942034e-01
+    2  3.0838020114212900e-01  3.1365125714942814e+00 -8.5319486865475569e-01
+    3 -7.0337031356085378e-01  1.2321701278769190e+00 -6.2734420450713768e-01
+    4 -1.5818244447736622e+00  1.4836560550089251e+00 -1.2538854411390039e+00
+    5 -9.0715422690957381e-01  9.2657174436972001e-01  3.9956243697054195e-01
+    6  2.4832286843402734e-01  2.8314189926636496e-01 -1.2314248449469583e+00
+    7  3.4143523635211903e-01 -2.2646489955513913e-02 -2.5292291519080385e+00
+    8  1.1743551641371968e+00 -4.8863216431954298e-01 -6.3783440815706915e-01
+    9  1.3800524287137592e+00 -2.5274721633920649e-01  2.8353985915157709e-01
+   10  2.0510765228876604e+00 -1.4604063735798947e+00 -9.8323745129680751e-01
+   11  1.7878031945360704e+00 -1.9921863274327181e+00 -1.8890602448178007e+00
+   12  3.0063007058665141e+00 -4.9013350620738022e-01 -1.6231898115581911e+00
+   13  4.0515402959817353e+00 -8.9202011609685838e-01 -1.6400005530136157e+00
+   14  2.6066963347079004e+00 -4.1789253976309604e-01 -2.6634003610076054e+00
+   15  2.9695287193709681e+00  5.5422613138408361e-01 -1.2342022024260366e+00
+   16  2.6747029699261105e+00 -2.4124119060177067e+00 -2.3435746107727345e-02
+   17  2.2153577791583658e+00 -2.0897985196245372e+00  1.1963150797810624e+00
+   18  2.1369701700141044e+00  3.0158507424085670e+00 -3.5179348331855556e+00
+   19  1.5355837136077577e+00  2.6255292356409377e+00 -4.2353987779789071e+00
+   20  2.7727573002707873e+00  3.6923910441005812e+00 -3.9330842458985629e+00
+   21  4.9040128073837366e+00 -4.0752348170758461e+00 -3.6210314709795313e+00
+   22  4.3582355554510057e+00 -4.2126119427061379e+00 -4.4612844196307497e+00
    23  5.7439382849366911e+00 -3.5821957939240279e+00 -3.8766361295959513e+00
-   24  2.0689243581498653e+00  3.1513346909599651e+00  3.1550389753492256e+00
-   25  1.3045351329547377e+00  3.2665125707112610e+00  2.5111855254067215e+00
-   26  2.5809237402542604e+00  4.0117602605530056e+00  3.2212060528871826e+00
-   27 -1.9611343130419832e+00 -4.3563411931577498e+00  2.1098293115609912e+00
-   28 -2.7473562684536628e+00 -4.0200819932434282e+00  1.5830052163452875e+00
-   29 -1.3126000191369560e+00 -3.5962518039526832e+00  2.2746342468757565e+00
+   24  2.0689243578022922e+00  3.1513346918494771e+00  3.1550389748497025e+00
+   25  1.3045351322134413e+00  3.2665125712054777e+00  2.5111855241267289e+00
+   26  2.5809237401898266e+00  4.0117602605713625e+00  3.2212060528040980e+00
+   27 -1.9611343130657364e+00 -4.3563411932404206e+00  2.1098293115936815e+00
+   28 -2.7473562684585944e+00 -4.0200819932554426e+00  1.5830052163493729e+00
+   29 -1.3126000191406215e+00 -3.5962518039692939e+00  2.2746342468831999e+00
 run_vel: ! |2
-    1  8.1789148947012790e-03  2.6011139448739451e-02  4.4419168461127482e-03
-    2  4.6260716342741079e-03  4.5085766258259774e-02 -7.0825186386967308e-04
-    3 -7.9721954985889319e-03 -1.2268783977531032e-02 -3.9361845956729386e-03
-    4 -3.7725559552080636e-03 -6.6074130975376346e-03 -1.1239964478779332e-03
-    5 -1.1002605235858455e-02 -9.8680015994752728e-03 -2.8327888280266942e-03
-    6 -3.9674547907414821e-02  4.6822592792817204e-02  3.7148318739351066e-02
-    7  9.1031746047128470e-04 -1.0128481892033168e-02 -5.1568253048218646e-02
-    8  7.9064457287878788e-03 -3.3506582863990068e-03  3.4557045247921400e-02
-    9  1.5644208034781776e-03  3.7365512668284797e-03  1.5047408581112285e-02
-   10  2.9201446942760539e-02 -2.9249577856792598e-02 -1.5018077696249433e-02
-   11 -4.7835960986765723e-03 -3.7481385797508478e-03 -2.3464104367979396e-03
-   12  2.2696460154049596e-03 -3.4774207770823769e-04 -3.0640773817331617e-03
-   13  2.7531740760828424e-03  5.8171061464595821e-03 -7.9467455065097717e-04
-   14  3.5246183046552903e-03 -5.7939996060507011e-03 -3.9478431727489067e-03
-   15 -1.8547940192371359e-03 -5.8554731130000919e-03  6.2938484079631211e-03
-   16  1.8681500141579217e-02 -1.3262466439236464e-02 -4.5638651434422119e-02
-   17 -1.2896269711984213e-02  9.7527661294105131e-03  3.7296535503389051e-02
-   18 -8.0065813058176056e-04 -8.6270429918499042e-04 -1.4483038312432231e-03
-   19  1.2452390823893668e-03 -2.5061096678311726e-03  7.2998631081901150e-03
-   20  3.5930057672106052e-03  3.6938851692874418e-03  3.2322732421069351e-03
-   21 -1.4689219756942099e-03 -2.7352107824552571e-04  7.0581625180796419e-04
-   22 -7.0694199165143787e-03 -4.2577148692717762e-03  2.8079117911313845e-04
-   23  6.0446963236686149e-03 -1.4000131545098178e-03  2.5819754799379282e-03
-   24  3.1926349353317952e-04 -9.9445617038915342e-04  1.4999970019575790e-04
-   25  1.3789715718110098e-04 -4.4335892217948255e-03 -8.1808204442383866e-04
-   26  2.0485903705729164e-03  2.7813358762743667e-03  4.3245726703719217e-03
-   27  4.5604119012943235e-04 -1.0305523473710114e-03  2.1188060159221209e-04
-   28 -6.2544520902254328e-03  1.4127711077263102e-03 -1.8429821850450522e-03
-   29  6.4110631319827462e-04  3.1273432626741622e-03  3.7253671146110553e-03
+    1  8.1150399525879938e-03  6.2469278935841172e-02  3.3151656604757515e-03
+    2  2.1567380411534119e-03  1.7915358216757693e-01  1.4693442192945936e-03
+    3 -7.1017845324814833e-03 -9.9511431531007291e-03 -3.3513817570289613e-03
+    4 -3.7830796561061893e-03 -6.7399523607674736e-03 -1.1446225458905915e-03
+    5 -1.0930964471138178e-02 -9.7830218971492900e-03 -2.8011654927760140e-03
+    6 -3.9666631417159662e-02  4.6843374202377414e-02  3.7147439358181544e-02
+    7  9.1023281310935661e-04 -1.0128325648562678e-02 -5.1568260731589974e-02
+    8  7.9063456532381289e-03 -3.3504119308433618e-03  3.4556841455369552e-02
+    9  1.5644327139035345e-03  3.7365387627339643e-03  1.5047407499366916e-02
+   10  2.9201447428873879e-02 -2.9249574477797566e-02 -1.5018078715987209e-02
+   11 -4.7835958975253005e-03 -3.7481388302490464e-03 -2.3464105205019963e-03
+   12  2.2696491096390347e-03 -3.4774406295422266e-04 -3.0640786872695716e-03
+   13  2.7531741917975823e-03  5.8171060908898987e-03 -7.9467458985718424e-04
+   14  3.5246185557631796e-03 -5.7939997826183271e-03 -3.9478433795418670e-03
+   15 -1.8547927399342281e-03 -5.8554735533316513e-03  6.2938480095073527e-03
+   16  1.8681500769926061e-02 -1.3262467318026393e-02 -4.5638651349980318e-02
+   17 -1.2896268698689695e-02  9.7527646273574461e-03  3.7296536040864851e-02
+   18 -8.0065877706055109e-04 -8.6270259764277839e-04 -1.4483029635571510e-03
+   19  1.2452390851199488e-03 -2.5061094984920639e-03  7.2998631241499162e-03
+   20  3.5930056948307956e-03  3.6938852174526323e-03  3.2322733371807980e-03
+   21 -1.4689219756868180e-03 -2.7352107824634250e-04  7.0581625180429135e-04
+   22 -7.0694199165138548e-03 -4.2577148692718603e-03  2.8079117911282870e-04
+   23  6.0446963236688717e-03 -1.4000131545096391e-03  2.5819754799378150e-03
+   24  3.1926280192234435e-04 -9.9445434351455022e-04  1.4999870519578711e-04
+   25  1.3789568252928821e-04 -4.4335881727435517e-03 -8.1808460956663540e-04
+   26  2.0485902447450752e-03  2.7813359267364313e-03  4.3245725007170490e-03
+   27  4.5604114182182037e-04 -1.0305525160278991e-03  2.1188066858079724e-04
+   28 -6.2544520979275183e-03  1.4127710874880792e-03 -1.8429821780491747e-03
+   29  6.4110630514945563e-04  3.1273432277213126e-03  3.7253671297833627e-03
 ...

From ae3f57e89a845953ecb5aa844291304c49f8a3b0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 23 Feb 2023 15:38:20 -0500
Subject: [PATCH 329/488] fix bug in fix wall/morse that was computing forces
 incorrectly

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

diff --git a/src/fix_wall_morse.cpp b/src/fix_wall_morse.cpp
index a1427b380f..6c5eee885d 100644
--- a/src/fix_wall_morse.cpp
+++ b/src/fix_wall_morse.cpp
@@ -18,7 +18,6 @@
 #include <cmath>
 
 using namespace LAMMPS_NS;
-using namespace FixConst;
 
 /* ---------------------------------------------------------------------- */
 
@@ -72,7 +71,7 @@ void FixWallMorse::wall_particle(int m, int which, double coord)
       }
       double dr = delta - sigma[m];
       double dexp = exp(-alpha[m] * dr);
-      fwall = side * coeff1[m] * (dexp * dexp - dexp) / delta;
+      fwall = side * coeff1[m] * (dexp * dexp - dexp);
       ewall[0] += epsilon[m] * (dexp * dexp - 2.0 * dexp) - offset[m];
       f[i][dim] -= fwall;
       ewall[m + 1] += fwall;

From 5a5a86684ad06e08baafa423f23dbaf302f38cec Mon Sep 17 00:00:00 2001
From: Norbert Podhorszki <pnorbert@ornl.gov>
Date: Wed, 22 Feb 2023 07:28:00 -0500
Subject: [PATCH 330/488] Fix the adios2::ADIOS constructor calls that were
 deprecated in adios 2.8 and removed in 2.9. The fix is backward compatible
 with older adios2 versions as well.

---
 src/ADIOS/dump_atom_adios.cpp   | 4 ++--
 src/ADIOS/dump_custom_adios.cpp | 4 ++--
 src/ADIOS/reader_adios.cpp      | 4 ++--
 3 files changed, 6 insertions(+), 6 deletions(-)

diff --git a/src/ADIOS/dump_atom_adios.cpp b/src/ADIOS/dump_atom_adios.cpp
index 8e92300591..26b86de995 100644
--- a/src/ADIOS/dump_atom_adios.cpp
+++ b/src/ADIOS/dump_atom_adios.cpp
@@ -63,9 +63,9 @@ DumpAtomADIOS::DumpAtomADIOS(LAMMPS *lmp, int narg, char **arg) : DumpAtom(lmp,
   internal = new DumpAtomADIOSInternal();
   try {
 #if defined(MPI_STUBS)
-    internal->ad = new adios2::ADIOS("adios2_config.xml", adios2::DebugON);
+    internal->ad = new adios2::ADIOS("adios2_config.xml");
 #else
-    internal->ad = new adios2::ADIOS("adios2_config.xml", world, adios2::DebugON);
+    internal->ad = new adios2::ADIOS("adios2_config.xml", world);
 #endif
   } catch (std::ios_base::failure &e) {
     error->all(FLERR, "ADIOS initialization failed with error: {}", e.what());
diff --git a/src/ADIOS/dump_custom_adios.cpp b/src/ADIOS/dump_custom_adios.cpp
index be827f507d..fbbf5c4c8b 100644
--- a/src/ADIOS/dump_custom_adios.cpp
+++ b/src/ADIOS/dump_custom_adios.cpp
@@ -71,9 +71,9 @@ DumpCustomADIOS::DumpCustomADIOS(LAMMPS *lmp, int narg, char **arg) : DumpCustom
   internal = new DumpCustomADIOSInternal();
   try {
 #if defined(MPI_STUBS)
-    internal->ad = new adios2::ADIOS("adios2_config.xml", adios2::DebugON);
+    internal->ad = new adios2::ADIOS("adios2_config.xml");
 #else
-    internal->ad = new adios2::ADIOS("adios2_config.xml", world, adios2::DebugON);
+    internal->ad = new adios2::ADIOS("adios2_config.xml", world);
 #endif
   } catch (std::ios_base::failure &e) {
     error->all(FLERR, "ADIOS initialization failed with error: {}", e.what());
diff --git a/src/ADIOS/reader_adios.cpp b/src/ADIOS/reader_adios.cpp
index 655df98d26..362192479e 100644
--- a/src/ADIOS/reader_adios.cpp
+++ b/src/ADIOS/reader_adios.cpp
@@ -83,9 +83,9 @@ ReaderADIOS::ReaderADIOS(LAMMPS *lmp) : Reader(lmp)
   internal = new ReadADIOSInternal();
   try {
 #if defined(MPI_STUBS)
-    internal->ad = new adios2::ADIOS("adios2_config.xml", adios2::DebugON);
+    internal->ad = new adios2::ADIOS("adios2_config.xml");
 #else
-    internal->ad = new adios2::ADIOS("adios2_config.xml", world, adios2::DebugON);
+    internal->ad = new adios2::ADIOS("adios2_config.xml", world);
 #endif
   } catch (std::ios_base::failure &e) {
     error->one(FLERR, "ADIOS initialization failed with error: {}", e.what());

From 73e7163ed69548f5b8a5633427ec8304afa79abf Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 24 Feb 2023 22:55:23 -0500
Subject: [PATCH 331/488] don't store topology information with ghost atoms.
 they will be ignored.

---
 src/create_bonds.cpp | 47 ++++++++++++++++++++++++--------------------
 1 file changed, 26 insertions(+), 21 deletions(-)

diff --git a/src/create_bonds.cpp b/src/create_bonds.cpp
index 3b36f45500..1fd67f85ad 100644
--- a/src/create_bonds.cpp
+++ b/src/create_bonds.cpp
@@ -320,8 +320,6 @@ void CreateBonds::many()
 
 void CreateBonds::single_bond()
 {
-  int m;
-
   // check that 2 atoms exist
 
   const int nlocal = atom->nlocal;
@@ -342,7 +340,8 @@ void CreateBonds::single_bond()
   int **bond_type = atom->bond_type;
   tagint **bond_atom = atom->bond_atom;
 
-  if ((m = idx1) >= 0) {
+  int m = idx1;
+  if ((m >= 0) && (m < nlocal)) {
     if (num_bond[m] == atom->bond_per_atom)
       error->one(FLERR, "New bond exceeded bonds per atom in create_bonds");
     bond_type[m][num_bond[m]] = btype;
@@ -353,7 +352,8 @@ void CreateBonds::single_bond()
 
   if (force->newton_bond) return;
 
-  if ((m = idx2) >= 0) {
+  m = idx2;
+  if ((m >= 0) && (m < nlocal)) {
     if (num_bond[m] == atom->bond_per_atom)
       error->one(FLERR, "New bond exceeded bonds per atom in create_bonds");
     bond_type[m][num_bond[m]] = btype;
@@ -366,8 +366,6 @@ void CreateBonds::single_bond()
 
 void CreateBonds::single_angle()
 {
-  int m;
-
   // check that 3 atoms exist
 
   const int nlocal = atom->nlocal;
@@ -392,7 +390,8 @@ void CreateBonds::single_angle()
   tagint **angle_atom2 = atom->angle_atom2;
   tagint **angle_atom3 = atom->angle_atom3;
 
-  if ((m = idx2) >= 0) {
+  int m = idx2;
+  if ((m >= 0) && (m < nlocal)) {
     if (num_angle[m] == atom->angle_per_atom)
       error->one(FLERR, "New angle exceeded angles per atom in create_bonds");
     angle_type[m][num_angle[m]] = atype;
@@ -405,7 +404,8 @@ void CreateBonds::single_angle()
 
   if (force->newton_bond) return;
 
-  if ((m = idx1) >= 0) {
+  m = idx1;
+  if ((m >= 0) && (m < nlocal)) {
     if (num_angle[m] == atom->angle_per_atom)
       error->one(FLERR, "New angle exceeded angles per atom in create_bonds");
     angle_type[m][num_angle[m]] = atype;
@@ -415,7 +415,8 @@ void CreateBonds::single_angle()
     num_angle[m]++;
   }
 
-  if ((m = idx3) >= 0) {
+  m = idx3;
+  if ((m >= 0) && (m < nlocal)) {
     if (num_angle[m] == atom->angle_per_atom)
       error->one(FLERR, "New angle exceeded angles per atom in create_bonds");
     angle_type[m][num_angle[m]] = atype;
@@ -430,8 +431,6 @@ void CreateBonds::single_angle()
 
 void CreateBonds::single_dihedral()
 {
-  int m;
-
   // check that 4 atoms exist
 
   const int nlocal = atom->nlocal;
@@ -459,7 +458,8 @@ void CreateBonds::single_dihedral()
   tagint **dihedral_atom3 = atom->dihedral_atom3;
   tagint **dihedral_atom4 = atom->dihedral_atom4;
 
-  if ((m = idx2) >= 0) {
+  int m = idx2;
+  if ((m >= 0) && (m < nlocal)) {
     if (num_dihedral[m] == atom->dihedral_per_atom)
       error->one(FLERR, "New dihedral exceeded dihedrals per atom in create_bonds");
     dihedral_type[m][num_dihedral[m]] = dtype;
@@ -473,7 +473,8 @@ void CreateBonds::single_dihedral()
 
   if (force->newton_bond) return;
 
-  if ((m = idx1) >= 0) {
+  m = idx1;
+  if ((m >= 0) && (m < nlocal)) {
     if (num_dihedral[m] == atom->dihedral_per_atom)
       error->one(FLERR, "New dihedral exceeded dihedrals per atom in create_bonds");
     dihedral_type[m][num_dihedral[m]] = dtype;
@@ -484,7 +485,8 @@ void CreateBonds::single_dihedral()
     num_dihedral[m]++;
   }
 
-  if ((m = idx3) >= 0) {
+  m = idx3;
+  if ((m >= 0) && (m < nlocal)) {
     if (num_dihedral[m] == atom->dihedral_per_atom)
       error->one(FLERR, "New dihedral exceeded dihedrals per atom in create_bonds");
     dihedral_type[m][num_dihedral[m]] = dtype;
@@ -495,7 +497,8 @@ void CreateBonds::single_dihedral()
     num_dihedral[m]++;
   }
 
-  if ((m = idx4) >= 0) {
+  m = idx4;
+  if ((m >= 0) && (m < nlocal)) {
     if (num_dihedral[m] == atom->dihedral_per_atom)
       error->one(FLERR, "New dihedral exceeded dihedrals per atom in create_bonds");
     dihedral_type[m][num_dihedral[m]] = dtype;
@@ -511,8 +514,6 @@ void CreateBonds::single_dihedral()
 
 void CreateBonds::single_improper()
 {
-  int m;
-
   // check that 4 atoms exist
 
   const int nlocal = atom->nlocal;
@@ -540,7 +541,8 @@ void CreateBonds::single_improper()
   tagint **improper_atom3 = atom->improper_atom3;
   tagint **improper_atom4 = atom->improper_atom4;
 
-  if ((m = idx2) >= 0) {
+  int m = idx2;
+  if ((m >= 0) && (m < nlocal)) {
     if (num_improper[m] == atom->improper_per_atom)
       error->one(FLERR, "New improper exceeded impropers per atom in create_bonds");
     improper_type[m][num_improper[m]] = dtype;
@@ -554,7 +556,8 @@ void CreateBonds::single_improper()
 
   if (force->newton_bond) return;
 
-  if ((m = idx1) >= 0) {
+  m = idx1;
+  if ((m >= 0) && (m < nlocal)) {
     if (num_improper[m] == atom->improper_per_atom)
       error->one(FLERR, "New improper exceeded impropers per atom in create_bonds");
     improper_type[m][num_improper[m]] = dtype;
@@ -565,7 +568,8 @@ void CreateBonds::single_improper()
     num_improper[m]++;
   }
 
-  if ((m = idx3) >= 0) {
+  m = idx3;
+  if ((m >= 0) && (m < nlocal)) {
     if (num_improper[m] == atom->improper_per_atom)
       error->one(FLERR, "New improper exceeded impropers per atom in create_bonds");
     improper_type[m][num_improper[m]] = dtype;
@@ -576,7 +580,8 @@ void CreateBonds::single_improper()
     num_improper[m]++;
   }
 
-  if ((m = idx4) >= 0) {
+  m = idx4;
+  if ((m >= 0) && (m < nlocal)) {
     if (num_improper[m] == atom->improper_per_atom)
       error->one(FLERR, "New improper exceeded impropers per atom in create_bonds");
     improper_type[m][num_improper[m]] = dtype;

From d241e26d036f28aaf139051e9611b51033160f08 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 25 Feb 2023 12:03:05 -0500
Subject: [PATCH 332/488] allow dynamic groups with fix oneway

---
 src/EXTRA-FIX/fix_oneway.cpp | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/EXTRA-FIX/fix_oneway.cpp b/src/EXTRA-FIX/fix_oneway.cpp
index d514a081f1..f31781d936 100644
--- a/src/EXTRA-FIX/fix_oneway.cpp
+++ b/src/EXTRA-FIX/fix_oneway.cpp
@@ -35,6 +35,7 @@ FixOneWay::FixOneWay(LAMMPS *lmp, int narg, char **arg) :
     Fix(lmp, narg, arg), region(nullptr), idregion(nullptr)
 {
   direction = NONE;
+  dynamic_group_allow = 1;
 
   if (narg < 6) error->all(FLERR, "Illegal fix oneway command");
 

From e1e7984822ef494e23bd67e6770398830bbfebba Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Fri, 10 Mar 2023 16:19:24 -0700
Subject: [PATCH 333/488] Start ComputeSNAGridKokkos implementation

---
 src/KOKKOS/compute_sna_grid_kokkos.cpp | 64 +++++++++++++++++++++
 src/KOKKOS/compute_sna_grid_kokkos.h   | 80 ++++++++++++++++++++++++++
 2 files changed, 144 insertions(+)
 create mode 100644 src/KOKKOS/compute_sna_grid_kokkos.cpp
 create mode 100644 src/KOKKOS/compute_sna_grid_kokkos.h

diff --git a/src/KOKKOS/compute_sna_grid_kokkos.cpp b/src/KOKKOS/compute_sna_grid_kokkos.cpp
new file mode 100644
index 0000000000..0eb6e1767c
--- /dev/null
+++ b/src/KOKKOS/compute_sna_grid_kokkos.cpp
@@ -0,0 +1,64 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "compute_sna_grid_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "comm.h"
+#include "error.h"
+#include "memory_kokkos.h"
+#include "modify.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "neighbor_kokkos.h"
+#include "sna_kokkos.h"
+#include "update.h"
+
+using namespace LAMMPS_NS;
+
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+ComputeSNAGridKokkos<DeviceType>::ComputeSNAGridKokkos(LAMMPS *lmp, int narg, char **arg) :
+  ComputeSNAGrid(lmp, narg, arg)
+{
+
+  printf("^^^ inside ComputeSNAGridKokkos constructor\n");
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = EMPTY_MASK;
+  datamask_modify = EMPTY_MASK;
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+ComputeSNAGridKokkos<DeviceType>::~ComputeSNAGridKokkos()
+{
+  if (copymode) return;
+
+
+}
+
+namespace LAMMPS_NS {
+template class ComputeSNAGridKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class ComputeSNAGridKokkos<LMPHostType>;
+#endif
+}
+
diff --git a/src/KOKKOS/compute_sna_grid_kokkos.h b/src/KOKKOS/compute_sna_grid_kokkos.h
new file mode 100644
index 0000000000..ad365fca43
--- /dev/null
+++ b/src/KOKKOS/compute_sna_grid_kokkos.h
@@ -0,0 +1,80 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef COMPUTE_CLASS
+// clang-format off
+ComputeStyle(sna/grid/kk,ComputeSNAGridKokkos<LMPDeviceType>);
+ComputeStyle(sna/grid/kk/device,ComputeSNAGridKokkos<LMPDeviceType>);
+ComputeStyle(sna/grid/kk/host,ComputeSNAGridKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_COMPUTE_SNA_GRID_KOKKOS_H
+#define LMP_COMPUTE_SNA_GRID_KOKKOS_H
+
+#include "compute_sna_grid.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+//template<int CSTYLE, int NCOL>
+//struct TagComputeCoordAtom{};
+
+template<class DeviceType>
+class ComputeSNAGridKokkos : public ComputeSNAGrid {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+
+  ComputeSNAGridKokkos(class LAMMPS *, int, char **);
+  ~ComputeSNAGridKokkos() override;
+  //void init() override;
+  //void compute_peratom() override;
+  //enum {NONE,CUTOFF,ORIENT};
+
+  //template<int CSTYLE, int NCOL>
+  //KOKKOS_INLINE_FUNCTION
+  //void operator()(TagComputeCoordAtom<CSTYLE,NCOL>, const int&) const;
+
+ private:
+
+
+  /*
+  int inum;
+
+  typename AT::t_x_array_randomread x;
+  typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
+  typename ArrayTypes<DeviceType>::t_int_1d mask;
+
+  typename AT::t_neighbors_2d d_neighbors;
+  typename AT::t_int_1d_randomread d_ilist;
+  typename AT::t_int_1d_randomread d_numneigh;
+
+  typename AT::t_int_1d d_typelo;
+  typename AT::t_int_1d d_typehi;
+
+  DAT::tdual_float_1d k_cvec;
+  typename AT::t_float_1d d_cvec;
+  DAT::tdual_float_2d k_carray;
+  typename AT::t_float_2d d_carray;
+
+  typename AT::t_float_2d d_normv;
+  */
+};
+
+}
+
+#endif
+#endif
+

From 234346c37d44d3a75255f8e0583381fea69eed07 Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Sun, 12 Mar 2023 17:00:48 -0600
Subject: [PATCH 334/488] Experiment with different implementations

---
 src/KOKKOS/.compute_sna_grid_kokkos.cpp.swo | Bin 0 -> 16384 bytes
 src/KOKKOS/compute_sna_grid_kokkos.cpp      |  79 +++++++++++++++++---
 src/KOKKOS/compute_sna_grid_kokkos.h        |  23 +++++-
 3 files changed, 89 insertions(+), 13 deletions(-)
 create mode 100644 src/KOKKOS/.compute_sna_grid_kokkos.cpp.swo

diff --git a/src/KOKKOS/.compute_sna_grid_kokkos.cpp.swo b/src/KOKKOS/.compute_sna_grid_kokkos.cpp.swo
new file mode 100644
index 0000000000000000000000000000000000000000..1f6b26487397da6524dd5e8647ab7bba3ab61fb1
GIT binary patch
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diff --git a/src/KOKKOS/compute_sna_grid_kokkos.cpp b/src/KOKKOS/compute_sna_grid_kokkos.cpp
index 0eb6e1767c..bce0b37763 100644
--- a/src/KOKKOS/compute_sna_grid_kokkos.cpp
+++ b/src/KOKKOS/compute_sna_grid_kokkos.cpp
@@ -31,8 +31,8 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-template<class DeviceType>
-ComputeSNAGridKokkos<DeviceType>::ComputeSNAGridKokkos(LAMMPS *lmp, int narg, char **arg) :
+template<class DeviceType, typename real_type, int vector_length>
+ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::ComputeSNAGridKokkos(LAMMPS *lmp, int narg, char **arg) :
   ComputeSNAGrid(lmp, narg, arg)
 {
 
@@ -43,22 +43,83 @@ ComputeSNAGridKokkos<DeviceType>::ComputeSNAGridKokkos(LAMMPS *lmp, int narg, ch
   datamask_read = EMPTY_MASK;
   datamask_modify = EMPTY_MASK;
 
+  host_flag = (execution_space == Host);
+
 }
 
 /* ---------------------------------------------------------------------- */
 
-template<class DeviceType>
-ComputeSNAGridKokkos<DeviceType>::~ComputeSNAGridKokkos()
+template<class DeviceType, typename real_type, int vector_length>
+ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::~ComputeSNAGridKokkos()
 {
   if (copymode) return;
 
 
 }
 
-namespace LAMMPS_NS {
-template class ComputeSNAGridKokkos<LMPDeviceType>;
-#ifdef LMP_KOKKOS_GPU
-template class ComputeSNAGridKokkos<LMPHostType>;
-#endif
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType, typename real_type, int vector_length>
+void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::init()
+{
+
+  printf("^^^ beginning of ComputeSNAGridKokkos init()\n");
+
+  // init non-kk compute
+  // this calls snaptr->init(), we probably want to init the kokkos snaptr?
+  // let's copy pair_snap_kokkos by making a snaKK in header
+  ComputeSNAGrid::init();
+
+  // adjust neighbor list request for KOKKOS
+
+  // taken from compute_coord_atom_kokkos
+  // this segfaults
+  /*
+  printf("^^^ before neigh request\n");
+  auto request = neighbor->find_request(this);
+  request->set_kokkos_host(std::is_same<DeviceType,LMPHostType>::value &&
+                           !std::is_same<DeviceType,LMPDeviceType>::value);
+  request->set_kokkos_device(std::is_same<DeviceType,LMPDeviceType>::value);
+  */
+
+
+  // taken from pair_snap_kokkos init
+  // compile errors with:
+  // error: pointer to incomplete class type "LAMMPS_NS::KokkosLMP" is not allowed"
+  /*
+  if (host_flag) {
+    if (lmp->kokkos->nthreads > 1)
+      error->all(FLERR,"compute sna grid can currently only run on a single "
+                         "CPU thread");
+
+    // this calls snaptr->init()
+    // we probably wanna call init of kokkos snaptr
+    ComputeSNAGrid::init();
+    return;
+  }
+
+  if (force->newton_pair == 0)
+    error->all(FLERR,"Pair style SNAP requires newton pair on");
+
+  // neighbor list request for KOKKOS
+
+  neighflag = lmp->kokkos->neighflag;
+
+  auto request = neighbor->add_request(this, NeighConst::REQ_FULL);
+  request->set_kokkos_host(std::is_same<DeviceType,LMPHostType>::value &&
+                           !std::is_same<DeviceType,LMPDeviceType>::value);
+  request->set_kokkos_device(std::is_same<DeviceType,LMPDeviceType>::value);
+  if (neighflag == FULL)
+    error->all(FLERR,"Must use half neighbor list style with pair snap/kk");
+  */
+
+  // Overall, I think maybe this compute does not need a neighlist request because the original
+  // compute_sna_grid.cpp does not have one.
 }
 
+namespace LAMMPS_NS {
+template class ComputeSNAGridKokkos<LMPDeviceType, real_type, vector_length>;
+#ifdef LMP_KOKKOS_GPU
+template class ComputeSNAGridKokkos<LMPHostType, real_type, vector_length>;
+#endif
+}
diff --git a/src/KOKKOS/compute_sna_grid_kokkos.h b/src/KOKKOS/compute_sna_grid_kokkos.h
index ad365fca43..4261d207f7 100644
--- a/src/KOKKOS/compute_sna_grid_kokkos.h
+++ b/src/KOKKOS/compute_sna_grid_kokkos.h
@@ -14,8 +14,8 @@
 #ifdef COMPUTE_CLASS
 // clang-format off
 ComputeStyle(sna/grid/kk,ComputeSNAGridKokkos<LMPDeviceType>);
-ComputeStyle(sna/grid/kk/device,ComputeSNAGridKokkos<LMPDeviceType>);
-ComputeStyle(sna/grid/kk/host,ComputeSNAGridKokkos<LMPHostType>);
+//ComputeStyle(sna/grid/kk/device,ComputeSNAGridKokkos<LMPDeviceType>);
+//ComputeStyle(sna/grid/kk/host,ComputeSNAGridKokkos<LMPHostType>);
 // clang-format on
 #else
 
@@ -25,27 +25,42 @@ ComputeStyle(sna/grid/kk/host,ComputeSNAGridKokkos<LMPHostType>);
 
 #include "compute_sna_grid.h"
 #include "kokkos_type.h"
+#include "sna_kokkos.h"
 
 namespace LAMMPS_NS {
 
 //template<int CSTYLE, int NCOL>
 //struct TagComputeCoordAtom{};
 
-template<class DeviceType>
+// copying pair_snap_kokkos, template args are real_type and vector_length
+template<class DeviceType, typename real_type_, int vector_length_>
 class ComputeSNAGridKokkos : public ComputeSNAGrid {
  public:
   typedef DeviceType device_type;
   typedef ArrayTypes<DeviceType> AT;
 
+  static constexpr int vector_length = vector_length_;
+  using real_type = real_type_;
+
   ComputeSNAGridKokkos(class LAMMPS *, int, char **);
   ~ComputeSNAGridKokkos() override;
-  //void init() override;
+  void init() override;
   //void compute_peratom() override;
   //enum {NONE,CUTOFF,ORIENT};
 
   //template<int CSTYLE, int NCOL>
   //KOKKOS_INLINE_FUNCTION
   //void operator()(TagComputeCoordAtom<CSTYLE,NCOL>, const int&) const;
+  
+ protected:
+
+  // these are used by pair_snap_kokkos
+  // neighflag gets set in init()
+  // what about host_flag?
+  // dunno... commented these out for now
+  int host_flag, neighflag;
+
+  SNAKokkos<DeviceType, real_type, vector_length> snaKK;
 
  private:
 

From a0a7f14db5d284f41c4fe738a2d4d8d0a87b8dc5 Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Sun, 12 Mar 2023 17:01:20 -0600
Subject: [PATCH 335/488] Remove swo

---
 src/KOKKOS/.compute_sna_grid_kokkos.cpp.swo | Bin 16384 -> 0 bytes
 1 file changed, 0 insertions(+), 0 deletions(-)
 delete mode 100644 src/KOKKOS/.compute_sna_grid_kokkos.cpp.swo

diff --git a/src/KOKKOS/.compute_sna_grid_kokkos.cpp.swo b/src/KOKKOS/.compute_sna_grid_kokkos.cpp.swo
deleted file mode 100644
index 1f6b26487397da6524dd5e8647ab7bba3ab61fb1..0000000000000000000000000000000000000000
GIT binary patch
literal 0
HcmV?d00001

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z_zo9M)li`OqGqrx7v!e3xZ7A&2`1qLQNN0{X^f^vw9YXW2?nhlrznD<JC_X^Rv}2r
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From 584a6200f5db3032d57d7c66bb0a8168a2e3ea1e Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Sun, 12 Mar 2023 20:02:57 -0600
Subject: [PATCH 336/488] Mimic pair snap kokkos pattern

---
 src/KOKKOS/.compute_sna_grid_kokkos.h.swo | Bin 0 -> 12288 bytes
 src/KOKKOS/compute_sna_grid_kokkos.cpp    | 110 +------------------
 src/KOKKOS/compute_sna_grid_kokkos.h      |  98 +++++++++--------
 src/KOKKOS/compute_sna_grid_kokkos_impl.h | 127 ++++++++++++++++++++++
 4 files changed, 187 insertions(+), 148 deletions(-)
 create mode 100644 src/KOKKOS/.compute_sna_grid_kokkos.h.swo
 create mode 100644 src/KOKKOS/compute_sna_grid_kokkos_impl.h

diff --git a/src/KOKKOS/.compute_sna_grid_kokkos.h.swo b/src/KOKKOS/.compute_sna_grid_kokkos.h.swo
new file mode 100644
index 0000000000000000000000000000000000000000..12ede098aa5071704880ee2741eba65408343158
GIT binary patch
literal 12288
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diff --git a/src/KOKKOS/compute_sna_grid_kokkos.cpp b/src/KOKKOS/compute_sna_grid_kokkos.cpp
index bce0b37763..197234cf1d 100644
--- a/src/KOKKOS/compute_sna_grid_kokkos.cpp
+++ b/src/KOKKOS/compute_sna_grid_kokkos.cpp
@@ -13,113 +13,13 @@
 ------------------------------------------------------------------------- */
 
 #include "compute_sna_grid_kokkos.h"
-
-#include "atom_kokkos.h"
-#include "atom_masks.h"
-#include "comm.h"
-#include "error.h"
-#include "memory_kokkos.h"
-#include "modify.h"
-#include "neigh_list.h"
-#include "neigh_request.h"
-#include "neighbor_kokkos.h"
-#include "sna_kokkos.h"
-#include "update.h"
-
-using namespace LAMMPS_NS;
-
-
-/* ---------------------------------------------------------------------- */
-
-template<class DeviceType, typename real_type, int vector_length>
-ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::ComputeSNAGridKokkos(LAMMPS *lmp, int narg, char **arg) :
-  ComputeSNAGrid(lmp, narg, arg)
-{
-
-  printf("^^^ inside ComputeSNAGridKokkos constructor\n");
-  kokkosable = 1;
-  atomKK = (AtomKokkos *) atom;
-  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
-  datamask_read = EMPTY_MASK;
-  datamask_modify = EMPTY_MASK;
-
-  host_flag = (execution_space == Host);
-
-}
-
-/* ---------------------------------------------------------------------- */
-
-template<class DeviceType, typename real_type, int vector_length>
-ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::~ComputeSNAGridKokkos()
-{
-  if (copymode) return;
-
-
-}
-
-/* ---------------------------------------------------------------------- */
-
-template<class DeviceType, typename real_type, int vector_length>
-void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::init()
-{
-
-  printf("^^^ beginning of ComputeSNAGridKokkos init()\n");
-
-  // init non-kk compute
-  // this calls snaptr->init(), we probably want to init the kokkos snaptr?
-  // let's copy pair_snap_kokkos by making a snaKK in header
-  ComputeSNAGrid::init();
-
-  // adjust neighbor list request for KOKKOS
-
-  // taken from compute_coord_atom_kokkos
-  // this segfaults
-  /*
-  printf("^^^ before neigh request\n");
-  auto request = neighbor->find_request(this);
-  request->set_kokkos_host(std::is_same<DeviceType,LMPHostType>::value &&
-                           !std::is_same<DeviceType,LMPDeviceType>::value);
-  request->set_kokkos_device(std::is_same<DeviceType,LMPDeviceType>::value);
-  */
-
-
-  // taken from pair_snap_kokkos init
-  // compile errors with:
-  // error: pointer to incomplete class type "LAMMPS_NS::KokkosLMP" is not allowed"
-  /*
-  if (host_flag) {
-    if (lmp->kokkos->nthreads > 1)
-      error->all(FLERR,"compute sna grid can currently only run on a single "
-                         "CPU thread");
-
-    // this calls snaptr->init()
-    // we probably wanna call init of kokkos snaptr
-    ComputeSNAGrid::init();
-    return;
-  }
-
-  if (force->newton_pair == 0)
-    error->all(FLERR,"Pair style SNAP requires newton pair on");
-
-  // neighbor list request for KOKKOS
-
-  neighflag = lmp->kokkos->neighflag;
-
-  auto request = neighbor->add_request(this, NeighConst::REQ_FULL);
-  request->set_kokkos_host(std::is_same<DeviceType,LMPHostType>::value &&
-                           !std::is_same<DeviceType,LMPDeviceType>::value);
-  request->set_kokkos_device(std::is_same<DeviceType,LMPDeviceType>::value);
-  if (neighflag == FULL)
-    error->all(FLERR,"Must use half neighbor list style with pair snap/kk");
-  */
-
-  // Overall, I think maybe this compute does not need a neighlist request because the original
-  // compute_sna_grid.cpp does not have one.
-}
+#include "compute_sna_grid_kokkos_impl.h"
 
 namespace LAMMPS_NS {
-template class ComputeSNAGridKokkos<LMPDeviceType, real_type, vector_length>;
+
+template class ComputeSNAGridKokkosDevice<LMPDeviceType>;
 #ifdef LMP_KOKKOS_GPU
-template class ComputeSNAGridKokkos<LMPHostType, real_type, vector_length>;
+template class ComputeSNAGridKokkosHost<LMPHostType>;
 #endif
+
 }
diff --git a/src/KOKKOS/compute_sna_grid_kokkos.h b/src/KOKKOS/compute_sna_grid_kokkos.h
index 4261d207f7..9ab23f5bd2 100644
--- a/src/KOKKOS/compute_sna_grid_kokkos.h
+++ b/src/KOKKOS/compute_sna_grid_kokkos.h
@@ -13,9 +13,13 @@
 
 #ifdef COMPUTE_CLASS
 // clang-format off
-ComputeStyle(sna/grid/kk,ComputeSNAGridKokkos<LMPDeviceType>);
-//ComputeStyle(sna/grid/kk/device,ComputeSNAGridKokkos<LMPDeviceType>);
-//ComputeStyle(sna/grid/kk/host,ComputeSNAGridKokkos<LMPHostType>);
+ComputeStyle(sna/grid/kk,ComputeSNAGridKokkosDevice<LMPDeviceType>);
+ComputeStyle(sna/grid/kk/device,ComputeSNAGridKokkosDevice<LMPDeviceType>);
+#ifdef LMP_KOKKOS_GPU
+ComputeStyle(sna/grid/kk/host,ComputeSNAGridKokkosHost<LMPHostType>);
+#else
+ComputeStyle(sna/grid/kk/host,ComputeSNAGridKokkosDevice<LMPHostType>);
+#endif
 // clang-format on
 #else
 
@@ -25,71 +29,79 @@ ComputeStyle(sna/grid/kk,ComputeSNAGridKokkos<LMPDeviceType>);
 
 #include "compute_sna_grid.h"
 #include "kokkos_type.h"
+//#include "neigh_list_kokkos.h"
 #include "sna_kokkos.h"
+//#include "pair_kokkos.h"
 
 namespace LAMMPS_NS {
 
-//template<int CSTYLE, int NCOL>
-//struct TagComputeCoordAtom{};
-
-// copying pair_snap_kokkos, template args are real_type and vector_length
 template<class DeviceType, typename real_type_, int vector_length_>
 class ComputeSNAGridKokkos : public ComputeSNAGrid {
  public:
+  //enum {EnabledNeighFlags=FULL|HALF|HALFTHREAD};
+  //enum {COUL_FLAG=0};
   typedef DeviceType device_type;
   typedef ArrayTypes<DeviceType> AT;
+  typedef EV_FLOAT value_type;
 
   static constexpr int vector_length = vector_length_;
   using real_type = real_type_;
+  //using complex = SNAComplex<real_type>;
 
   ComputeSNAGridKokkos(class LAMMPS *, int, char **);
   ~ComputeSNAGridKokkos() override;
-  void init() override;
-  //void compute_peratom() override;
-  //enum {NONE,CUTOFF,ORIENT};
 
-  //template<int CSTYLE, int NCOL>
-  //KOKKOS_INLINE_FUNCTION
-  //void operator()(TagComputeCoordAtom<CSTYLE,NCOL>, const int&) const;
+  void init() override;
+  //void compute_array(int, int) override;
+  //double memory_usage() override;
   
  protected:
-
-  // these are used by pair_snap_kokkos
-  // neighflag gets set in init()
-  // what about host_flag?
-  // dunno... commented these out for now
-  int host_flag, neighflag;
-
   SNAKokkos<DeviceType, real_type, vector_length> snaKK;
 
- private:
 
+  using KKDeviceType = typename KKDevice<DeviceType>::value;
 
-  /*
-  int inum;
-
-  typename AT::t_x_array_randomread x;
-  typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
-  typename ArrayTypes<DeviceType>::t_int_1d mask;
-
-  typename AT::t_neighbors_2d d_neighbors;
-  typename AT::t_int_1d_randomread d_ilist;
-  typename AT::t_int_1d_randomread d_numneigh;
-
-  typename AT::t_int_1d d_typelo;
-  typename AT::t_int_1d d_typehi;
-
-  DAT::tdual_float_1d k_cvec;
-  typename AT::t_float_1d d_cvec;
-  DAT::tdual_float_2d k_carray;
-  typename AT::t_float_2d d_carray;
-
-  typename AT::t_float_2d d_normv;
-  */
 };
 
+// These wrapper classes exist to make the compute style factory happy/avoid having
+// to extend the compute style factory to support Compute classes w/an arbitrary number
+// of extra template parameters
+
+template <class DeviceType>
+class ComputeSNAGridKokkosDevice : public ComputeSNAGridKokkos<DeviceType, SNAP_KOKKOS_REAL, SNAP_KOKKOS_DEVICE_VECLEN> {
+
+ private:
+  using Base = ComputeSNAGridKokkos<DeviceType, SNAP_KOKKOS_REAL, SNAP_KOKKOS_DEVICE_VECLEN>;
+
+ public:
+
+  ComputeSNAGridKokkosDevice(class LAMMPS *, int, char **);
+  //ComputeSNAGridKokkosDevice(class LAMMPS *);
+
+  void init() override;
+  //double memory_usage() override;
+
+};
+
+#ifdef LMP_KOKKOS_GPU
+template <class DeviceType>
+class ComputeSNAGridKokkosHost : public ComputeSNAGridKokkos<DeviceType, SNAP_KOKKOS_REAL, SNAP_KOKKOS_HOST_VECLEN> {
+
+ private:
+  using Base = ComputeSNAGridKokkos<DeviceType, SNAP_KOKKOS_REAL, SNAP_KOKKOS_HOST_VECLEN>;
+
+ public:
+
+  ComputeSNAGridKokkosHost(class LAMMPS *, int, char **);
+  //ComputeSNAGridKokkosHost(class LAMMPS *);
+
+  void init();
+  //double memory_usage();
+
+};
+#endif
+
 }
 
 #endif
 #endif
-
diff --git a/src/KOKKOS/compute_sna_grid_kokkos_impl.h b/src/KOKKOS/compute_sna_grid_kokkos_impl.h
new file mode 100644
index 0000000000..e958fcdb45
--- /dev/null
+++ b/src/KOKKOS/compute_sna_grid_kokkos_impl.h
@@ -0,0 +1,127 @@
+// clang-format off
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing authors: Christian Trott (SNL), Stan Moore (SNL),
+                         Evan Weinberg (NVIDIA)
+------------------------------------------------------------------------- */
+
+#include "compute_sna_grid_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "comm.h"
+#include "error.h"
+#include "force.h"
+#include "kokkos.h"
+#include "memory_kokkos.h"
+#include "neighbor_kokkos.h"
+#include "neigh_request.h"
+#include "sna.h"
+
+#include <cmath>
+#include <cstdlib>
+#include <cstring>
+
+#define MAXLINE 1024
+#define MAXWORD 3
+
+namespace LAMMPS_NS {
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType, typename real_type, int vector_length>
+ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::ComputeSNAGridKokkos(LAMMPS *lmp, int narg, char **arg) : ComputeSNAGrid (lmp, narg, arg)
+{
+  //respa_enable = 0;
+
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  //datamask_read = EMPTY_MASK;
+  //datamask_modify = EMPTY_MASK;
+
+  //host_flag = (execution_space == Host);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType, typename real_type, int vector_length>
+ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::~ComputeSNAGridKokkos()
+{
+  if (copymode) return;
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType, typename real_type, int vector_length>
+void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::init()
+{
+
+  printf("^^^ inside ComputeSNAGridKokkos init\n");
+  // from pair_snap_kokkos_impl.h :
+  /*
+  if (host_flag) {
+    if (lmp->kokkos->nthreads > 1)
+      error->all(FLERR,"Pair style snap/kk can currently only run on a single "
+                         "CPU thread");
+
+    PairSNAP::init_style();
+    return;
+  }
+
+  if (force->newton_pair == 0)
+    error->all(FLERR,"Pair style SNAP requires newton pair on");
+
+  // neighbor list request for KOKKOS
+
+  neighflag = lmp->kokkos->neighflag;
+
+  auto request = neighbor->add_request(this, NeighConst::REQ_FULL);
+  request->set_kokkos_host(std::is_same<DeviceType,LMPHostType>::value &&
+                           !std::is_same<DeviceType,LMPDeviceType>::value);
+  request->set_kokkos_device(std::is_same<DeviceType,LMPDeviceType>::value);
+  if (neighflag == FULL)
+    error->all(FLERR,"Must use half neighbor list style with pair snap/kk");
+  */
+}
+
+/* ----------------------------------------------------------------------
+   routines used by template reference classes
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+ComputeSNAGridKokkosDevice<DeviceType>::ComputeSNAGridKokkosDevice(class LAMMPS *lmp, int narg, char **arg)
+   : ComputeSNAGridKokkos<DeviceType, SNAP_KOKKOS_REAL, SNAP_KOKKOS_DEVICE_VECLEN>(lmp, narg, arg) { ; }
+
+template<class DeviceType>
+void ComputeSNAGridKokkosDevice<DeviceType>::init()
+{
+  Base::init();
+}
+
+#ifdef LMP_KOKKOS_GPU
+template<class DeviceType>
+ComputeSNAGridKokkosHost<DeviceType>::ComputeSNAGridKokkosHost(class LAMMPS *lmp, int narg, char **arg)
+   : ComputeSNAGridKokkos<DeviceType, SNAP_KOKKOS_REAL, SNAP_KOKKOS_HOST_VECLEN>(lmp, narg, arg) { ; }
+
+template<class DeviceType>
+void ComputeSNAGridKokkosHost<DeviceType>::init()
+{
+  Base::init();
+}
+#endif
+
+}

From de4dbec66100284c04f712f6788ff61699009222 Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Sun, 12 Mar 2023 20:03:35 -0600
Subject: [PATCH 337/488] Remove swo

---
 src/KOKKOS/.compute_sna_grid_kokkos.h.swo | Bin 12288 -> 0 bytes
 1 file changed, 0 insertions(+), 0 deletions(-)
 delete mode 100644 src/KOKKOS/.compute_sna_grid_kokkos.h.swo

diff --git a/src/KOKKOS/.compute_sna_grid_kokkos.h.swo b/src/KOKKOS/.compute_sna_grid_kokkos.h.swo
deleted file mode 100644
index 12ede098aa5071704880ee2741eba65408343158..0000000000000000000000000000000000000000
GIT binary patch
literal 0
HcmV?d00001

literal 12288
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k+=DUObREYG-$&3IUVtVjBGwEo%oM0|>XiBZ-&YX%2H#=@?f?J)


From ed7bd505007719cfc8a439e9889614f43549a5e4 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 12 Mar 2023 22:31:06 -0400
Subject: [PATCH 338/488] must recompile main.o when MDI package is
 installed/uninstalled

---
 src/MDI/Install.sh | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/src/MDI/Install.sh b/src/MDI/Install.sh
index 804e66be5e..8cef614a30 100755
--- a/src/MDI/Install.sh
+++ b/src/MDI/Install.sh
@@ -57,6 +57,8 @@ include ..\/..\/lib\/mdi\/Makefile.lammps
 
   fi
 
+  touch ../main.cpp             # b/c it uses LMP_MDI
+
 elif (test $1 = 0) then
 
   if (test -e ../Makefile.package) then
@@ -68,4 +70,6 @@ elif (test $1 = 0) then
     sed -i -e '/^[ \t]*include.*mdi.*$/d' ../Makefile.package.settings
   fi
 
+  touch ../main.cpp             # b/c it uses LMP_MDI
+
 fi

From 666fe4cfbe13c30cd7d93be5d3597844f3f8d101 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 16 Mar 2023 12:29:51 -0400
Subject: [PATCH 339/488] fix two bugs in the ndx2group command

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

diff --git a/src/COLVARS/ndx_group.cpp b/src/COLVARS/ndx_group.cpp
index 4f8a682a2a..1d24db3900 100644
--- a/src/COLVARS/ndx_group.cpp
+++ b/src/COLVARS/ndx_group.cpp
@@ -81,6 +81,8 @@ void Ndx2Group::command(int narg, char **arg)
   if (narg < 1) error->all(FLERR,"Illegal ndx2group command");
   if (atom->tag_enable == 0)
     error->all(FLERR,"Must have atom IDs for ndx2group command");
+  if (atom->map_style == Atom::MAP_NONE)
+    error->all(FLERR,"Must have an atom map for ndx2group command");
   if (comm->me == 0) {
     fp = fopen(arg[0], "r");
     if (fp == nullptr)
@@ -153,11 +155,12 @@ void Ndx2Group::command(int narg, char **arg)
           MPI_Bcast((void *)name.c_str(),len,MPI_CHAR,0,world);
 
           // read tags for atoms in group and broadcast
-          std::vector<tagint> tags = read_section(fp,name);
+          std::vector<tagint> tags = read_section(fp,next);
           num = tags.size();
           MPI_Bcast(&num,1,MPI_LMP_BIGINT,0,world);
           MPI_Bcast((void *)tags.data(),num,MPI_LMP_TAGINT,0,world);
           create(name,tags);
+          name = next;
         }
       } else {
         MPI_Bcast(&len,1,MPI_INT,0,world);

From 9cf67699cc76c1b96ac263ea467054ab8aa1aef2 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 16 Mar 2023 12:44:18 -0400
Subject: [PATCH 340/488] include fixes and updates from upstream

---
 cmake/Modules/Packages/GPU.cmake | 45 +++++++++++++++++++++++---------
 1 file changed, 32 insertions(+), 13 deletions(-)

diff --git a/cmake/Modules/Packages/GPU.cmake b/cmake/Modules/Packages/GPU.cmake
index 84f7f5d4c8..59bc2c065b 100644
--- a/cmake/Modules/Packages/GPU.cmake
+++ b/cmake/Modules/Packages/GPU.cmake
@@ -26,6 +26,9 @@ elseif(GPU_PREC STREQUAL "SINGLE")
   set(GPU_PREC_SETTING "SINGLE_SINGLE")
 endif()
 
+option(GPU_DEBUG "Enable debugging code of the GPU package" OFF)
+mark_as_advanced(GPU_DEBUG)
+
 file(GLOB GPU_LIB_SOURCES ${CONFIGURE_DEPENDS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cpp)
 file(MAKE_DIRECTORY ${LAMMPS_LIB_BINARY_DIR}/gpu)
 
@@ -85,9 +88,11 @@ if(GPU_API STREQUAL "CUDA")
   # comparison chart according to: https://en.wikipedia.org/wiki/CUDA#GPUs_supported
   if(CUDA_VERSION VERSION_LESS 8.0)
     message(FATAL_ERROR "CUDA Toolkit version 8.0 or later is required")
-  elseif(CUDA_VERSION VERSION_GREATER_EQUAL "12.0")
+  elseif(CUDA_VERSION VERSION_GREATER_EQUAL "13.0")
     message(WARNING "Untested CUDA Toolkit version ${CUDA_VERSION}. Use at your own risk")
     set(GPU_CUDA_GENCODE "-arch=all")
+  elseif(CUDA_VERSION VERSION_GREATER_EQUAL "12.0")
+    set(GPU_CUDA_GENCODE "-arch=all")
   else()
     # Kepler (GPU Arch 3.0) is supported by CUDA 5 to CUDA 10.2
     if((CUDA_VERSION VERSION_GREATER_EQUAL "5.0") AND (CUDA_VERSION VERSION_LESS "11.0"))
@@ -151,14 +156,17 @@ if(GPU_API STREQUAL "CUDA")
   add_library(gpu STATIC ${GPU_LIB_SOURCES} ${GPU_LIB_CUDPP_SOURCES} ${GPU_OBJS})
   target_link_libraries(gpu PRIVATE ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY})
   target_include_directories(gpu PRIVATE ${LAMMPS_LIB_BINARY_DIR}/gpu ${CUDA_INCLUDE_DIRS})
-  target_compile_definitions(gpu PRIVATE -DUSE_CUDA -D_${GPU_PREC_SETTING} -DMPI_GERYON -DUCL_NO_EXIT ${GPU_CUDA_MPS_FLAGS})
+  target_compile_definitions(gpu PRIVATE -DUSE_CUDA -D_${GPU_PREC_SETTING} ${GPU_CUDA_MPS_FLAGS})
+  if(GPU_DEBUG)
+    target_compile_definitions(gpu PRIVATE -DUCL_DEBUG -DGERYON_KERNEL_DUMP)
+  else()
+    target_compile_definitions(gpu PRIVATE -DMPI_GERYON -DUCL_NO_EXIT)
+  endif()
   if(CUDPP_OPT)
     target_include_directories(gpu PRIVATE ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini)
     target_compile_definitions(gpu PRIVATE -DUSE_CUDPP)
   endif()
 
-  target_link_libraries(lammps PRIVATE gpu)
-
   add_executable(nvc_get_devices ${LAMMPS_LIB_SOURCE_DIR}/gpu/geryon/ucl_get_devices.cpp)
   target_compile_definitions(nvc_get_devices PRIVATE -DUCL_CUDADR)
   target_link_libraries(nvc_get_devices PRIVATE ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY})
@@ -222,15 +230,18 @@ elseif(GPU_API STREQUAL "OPENCL")
   add_library(gpu STATIC ${GPU_LIB_SOURCES})
   target_link_libraries(gpu PRIVATE OpenCL::OpenCL)
   target_include_directories(gpu PRIVATE ${CMAKE_CURRENT_BINARY_DIR}/gpu)
-  target_compile_definitions(gpu PRIVATE -D_${GPU_PREC_SETTING} -DMPI_GERYON -DGERYON_NUMA_FISSION -DUCL_NO_EXIT)
-  target_compile_definitions(gpu PRIVATE -DUSE_OPENCL)
-
-  target_link_libraries(lammps PRIVATE gpu)
+  target_compile_definitions(gpu PRIVATE -DUSE_OPENCL -D_${GPU_PREC_SETTING})
+  if(GPU_DEBUG)
+    target_compile_definitions(gpu PRIVATE -DUCL_DEBUG -DGERYON_KERNEL_DUMP)
+  else()
+    target_compile_definitions(gpu PRIVATE -DMPI_GERYON -DGERYON_NUMA_FISSION -DUCL_NO_EXIT)
+  endif()
 
   add_executable(ocl_get_devices ${LAMMPS_LIB_SOURCE_DIR}/gpu/geryon/ucl_get_devices.cpp)
   target_compile_definitions(ocl_get_devices PRIVATE -DUCL_OPENCL)
   target_link_libraries(ocl_get_devices PRIVATE OpenCL::OpenCL)
   add_dependencies(ocl_get_devices OpenCL::OpenCL)
+
 elseif(GPU_API STREQUAL "HIP")
   if(NOT DEFINED HIP_PATH)
       if(NOT DEFINED ENV{HIP_PATH})
@@ -374,8 +385,12 @@ elseif(GPU_API STREQUAL "HIP")
 
   add_library(gpu STATIC ${GPU_LIB_SOURCES})
   target_include_directories(gpu PRIVATE ${LAMMPS_LIB_BINARY_DIR}/gpu)
-  target_compile_definitions(gpu PRIVATE -D_${GPU_PREC_SETTING} -DMPI_GERYON -DUCL_NO_EXIT)
-  target_compile_definitions(gpu PRIVATE -DUSE_HIP)
+  target_compile_definitions(gpu PRIVATE -DUSE_HIP -D_${GPU_PREC_SETTING})
+  if(GPU_DEBUG)
+    target_compile_definitions(gpu PRIVATE -DUCL_DEBUG -DGERYON_KERNEL_DUMP)
+  else()
+    target_compile_definitions(gpu PRIVATE -DMPI_GERYON -DUCL_NO_EXIT)
+  endif()
   target_link_libraries(gpu PRIVATE hip::host)
 
   if(HIP_USE_DEVICE_SORT)
@@ -433,7 +448,7 @@ elseif(GPU_API STREQUAL "HIP")
 
   add_executable(hip_get_devices ${LAMMPS_LIB_SOURCE_DIR}/gpu/geryon/ucl_get_devices.cpp)
   target_compile_definitions(hip_get_devices PRIVATE -DUCL_HIP)
-  target_link_libraries(hip_get_devices hip::host)
+  target_link_libraries(hip_get_devices PRIVATE hip::host)
 
   if(HIP_PLATFORM STREQUAL "nvcc")
     target_compile_definitions(gpu PRIVATE -D__HIP_PLATFORM_NVCC__)
@@ -458,10 +473,14 @@ elseif(GPU_API STREQUAL "HIP")
     target_compile_definitions(hip_get_devices PRIVATE -D__HIP_PLATFORM_AMD__)
     target_include_directories(hip_get_devices PRIVATE ${HIP_ROOT_DIR}/../include)
   endif()
-
-  target_link_libraries(lammps PRIVATE gpu)
 endif()
 
+if(BUILD_OMP)
+  find_package(OpenMP COMPONENTS CXX REQUIRED)
+  target_link_libraries(gpu PRIVATE OpenMP::OpenMP_CXX)
+endif()
+target_link_libraries(lammps PRIVATE gpu)
+
 set_property(GLOBAL PROPERTY "GPU_SOURCES" "${GPU_SOURCES}")
 # detect styles which have a GPU version
 RegisterStylesExt(${GPU_SOURCES_DIR} gpu GPU_SOURCES)

From 73525b3bbc8748158cfa775d99e874a445da14e7 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 16 Mar 2023 08:01:26 -0400
Subject: [PATCH 341/488] Download the latest MSCG snapshot to address bug in
 library.

---
 cmake/Modules/Packages/MSCG.cmake | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/cmake/Modules/Packages/MSCG.cmake b/cmake/Modules/Packages/MSCG.cmake
index e4260e059e..2b8e8eda06 100644
--- a/cmake/Modules/Packages/MSCG.cmake
+++ b/cmake/Modules/Packages/MSCG.cmake
@@ -7,8 +7,8 @@ else()
 endif()
 option(DOWNLOAD_MSCG "Download MSCG library instead of using an already installed one)" ${DOWNLOAD_MSCG_DEFAULT})
 if(DOWNLOAD_MSCG)
-  set(MSCG_URL "https://github.com/uchicago-voth/MSCG-release/archive/1.7.3.1.tar.gz" CACHE STRING "URL for MSCG tarball")
-  set(MSCG_MD5 "8c45e269ee13f60b303edd7823866a91" CACHE STRING "MD5 checksum of MSCG tarball")
+  set(MSCG_URL "https://github.com/uchicago-voth/MSCG-release/archive/491270a73539e3f6951e76f7dbe84e258b3ebb45.tar.gz" CACHE STRING "URL for MSCG tarball")
+  set(MSCG_MD5 "7ea50748fba5c3a372e0266bd31d2f11" CACHE STRING "MD5 checksum of MSCG tarball")
   mark_as_advanced(MSCG_URL)
   mark_as_advanced(MSCG_MD5)
 

From 9bea55bd778a337a697b37f2033a8cb20ea8dd8d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 16 Mar 2023 08:39:23 -0400
Subject: [PATCH 342/488] update fix mscg example

---
 examples/mscg/log.16Mar23.g++.1               | 105 +++++++++++++
 examples/mscg/log.31Mar17.g++.1               | 145 ------------------
 examples/mscg/output_16Mar23/1_1.dat          |  71 +++++++++
 examples/mscg/output_16Mar23/1_1.table        | 104 +++++++++++++
 examples/mscg/output_16Mar23/b-spline.out     |   2 +
 .../{output_9Jan17 => output_16Mar23}/rmin.in |   0
 .../rmin_b.in                                 |   0
 examples/mscg/output_16Mar23/sol_info.out     |  17 ++
 examples/mscg/output_16Mar23/x.out            |   2 +
 examples/mscg/output_9Jan17/1_1.dat           |  77 ----------
 examples/mscg/output_9Jan17/1_1.table         |  82 ----------
 examples/mscg/output_9Jan17/b-spline.out      |   2 -
 examples/mscg/output_9Jan17/sol_info.out      |  18 ---
 examples/mscg/output_9Jan17/x.out             |   1 -
 14 files changed, 301 insertions(+), 325 deletions(-)
 create mode 100644 examples/mscg/log.16Mar23.g++.1
 delete mode 100644 examples/mscg/log.31Mar17.g++.1
 create mode 100644 examples/mscg/output_16Mar23/1_1.dat
 create mode 100644 examples/mscg/output_16Mar23/1_1.table
 create mode 100644 examples/mscg/output_16Mar23/b-spline.out
 rename examples/mscg/{output_9Jan17 => output_16Mar23}/rmin.in (100%)
 rename examples/mscg/{output_9Jan17 => output_16Mar23}/rmin_b.in (100%)
 create mode 100644 examples/mscg/output_16Mar23/sol_info.out
 create mode 100644 examples/mscg/output_16Mar23/x.out
 delete mode 100644 examples/mscg/output_9Jan17/1_1.dat
 delete mode 100644 examples/mscg/output_9Jan17/1_1.table
 delete mode 100644 examples/mscg/output_9Jan17/b-spline.out
 delete mode 100644 examples/mscg/output_9Jan17/sol_info.out
 delete mode 100644 examples/mscg/output_9Jan17/x.out

diff --git a/examples/mscg/log.16Mar23.g++.1 b/examples/mscg/log.16Mar23.g++.1
new file mode 100644
index 0000000000..8c99fd3e15
--- /dev/null
+++ b/examples/mscg/log.16Mar23.g++.1
@@ -0,0 +1,105 @@
+LAMMPS (8 Feb 2023)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+units real
+atom_style full
+pair_style zero 10.0
+
+read_data data.meoh
+Reading data file ...
+  orthogonal box = (-20.6917 -20.6917 -20.6917) to (20.6917 20.6917 20.6917)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  1000 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.007 seconds
+pair_coeff * *
+
+thermo 1
+thermo_style custom step
+
+# Test 1a: range finder functionality
+fix 1 all mscg 1 range on
+rerun dump.meoh first 0 last 4500 every 250 dump x y z fx fy fz
+WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12
+  ghost atom cutoff = 12
+  binsize = 6, bins = 7 7 7
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair zero, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 6.045 | 6.045 | 6.045 Mbytes
+   Step    
+         0 
+       250 
+       500 
+       750 
+      1000 
+      1250 
+      1500 
+      1750 
+      2000 
+      2250 
+      2500 
+      2750 
+      3000 
+      3250 
+      3500 
+      3750 
+      4000 
+      4250 
+      4500 
+Loop time of 0.245891 on 1 procs for 19 steps with 1000 atoms
+
+print "TEST_1a mscg range finder"
+TEST_1a mscg range finder
+unfix 1
+
+# Test 1b: force matching functionality
+fix 1 all mscg 1
+rerun dump.meoh first 0 last 4500 every 250 dump x y z fx fy fz
+WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 6.045 | 6.045 | 6.045 Mbytes
+   Step    
+         0 
+       250 
+       500 
+       750 
+      1000 
+      1250 
+      1500 
+      1750 
+      2000 
+      2250 
+      2500 
+      2750 
+      3000 
+      3250 
+      3500 
+      3750 
+      4000 
+      4250 
+      4500 
+Loop time of 0.433986 on 1 procs for 19 steps with 1000 atoms
+
+print "TEST_1b mscg force matching"
+TEST_1b mscg force matching
+
+print TEST_DONE
+TEST_DONE
+Total wall time: 0:00:00
diff --git a/examples/mscg/log.31Mar17.g++.1 b/examples/mscg/log.31Mar17.g++.1
deleted file mode 100644
index c67bc483db..0000000000
--- a/examples/mscg/log.31Mar17.g++.1
+++ /dev/null
@@ -1,145 +0,0 @@
-LAMMPS (13 Apr 2017)
-units real
-atom_style full
-pair_style zero 10.0
-
-read_data data.meoh
-  orthogonal box = (-20.6917 -20.6917 -20.6917) to (20.6917 20.6917 20.6917)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  1000 atoms
-  0 = max # of 1-2 neighbors
-  0 = max # of 1-3 neighbors
-  0 = max # of 1-4 neighbors
-  1 = max # of special neighbors
-pair_coeff * *
-
-thermo 1
-thermo_style custom step
-
-# Test 1a: range finder functionality
-fix 1 all mscg 1 range on
-rerun dump.meoh first 0 last 4500 every 250 dump x y z fx fy fz
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 12
-  ghost atom cutoff = 12
-  binsize = 6, bins = 7 7 7
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair zero, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 5.794 | 5.794 | 5.794 Mbytes
-Step 
-       0 
-     250 
-     500 
-     750 
-    1000 
-    1250 
-    1500 
-    1750 
-    2000 
-    2250 
-    2500 
-    2750 
-    3000 
-    3250 
-    3500 
-    3750 
-    4000 
-    4250 
-    4500 
-Loop time of 0.581537 on 1 procs for 19 steps with 1000 atoms
-
-Performance: 2.823 ns/day, 8.502 hours/ns, 32.672 timesteps/s
-99.2% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0          | 0          | 0          |   0.0 |  0.00
-Bond    | 0          | 0          | 0          |   0.0 |  0.00
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0          | 0          | 0          |   0.0 |  0.00
-Output  | 0          | 0          | 0          |   0.0 |  0.00
-Modify  | 0          | 0          | 0          |   0.0 |  0.00
-Other   |            | 0.5815     |            |       |100.00
-
-Nlocal:    1000 ave 1000 max 1000 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    2934 ave 2934 max 2934 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    50654 ave 50654 max 50654 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 50654
-Ave neighs/atom = 50.654
-Ave special neighs/atom = 0
-Neighbor list builds = 0
-Dangerous builds = 0
-print "TEST_1a mscg range finder"
-TEST_1a mscg range finder
-unfix 1
-
-# Test 1b: force matching functionality
-fix 1 all mscg 1
-rerun dump.meoh first 0 last 4500 every 250 dump x y z fx fy fz
-Per MPI rank memory allocation (min/avg/max) = 5.794 | 5.794 | 5.794 Mbytes
-Step 
-       0 
-     250 
-     500 
-     750 
-    1000 
-    1250 
-    1500 
-    1750 
-    2000 
-    2250 
-    2500 
-    2750 
-    3000 
-    3250 
-    3500 
-    3750 
-    4000 
-    4250 
-    4500 
-Loop time of 0.841917 on 1 procs for 19 steps with 1000 atoms
-
-Performance: 1.950 ns/day, 12.309 hours/ns, 22.568 timesteps/s
-99.8% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0          | 0          | 0          |   0.0 |  0.00
-Bond    | 0          | 0          | 0          |   0.0 |  0.00
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0          | 0          | 0          |   0.0 |  0.00
-Output  | 0          | 0          | 0          |   0.0 |  0.00
-Modify  | 0          | 0          | 0          |   0.0 |  0.00
-Other   |            | 0.8419     |            |       |100.00
-
-Nlocal:    1000 ave 1000 max 1000 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    2934 ave 2934 max 2934 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    50654 ave 50654 max 50654 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 50654
-Ave neighs/atom = 50.654
-Ave special neighs/atom = 0
-Neighbor list builds = 0
-Dangerous builds = 0
-print "TEST_1b mscg force matching"
-TEST_1b mscg force matching
-
-print TEST_DONE
-TEST_DONE
-Total wall time: 0:00:01
diff --git a/examples/mscg/output_16Mar23/1_1.dat b/examples/mscg/output_16Mar23/1_1.dat
new file mode 100644
index 0000000000..d73cd05fe6
--- /dev/null
+++ b/examples/mscg/output_16Mar23/1_1.dat
@@ -0,0 +1,71 @@
+3.000000 9.109433117503674e+00
+3.100000 6.562933520937051e+00
+3.200000 3.803570347770783e+00
+3.300000 1.524835163098694e+00
+3.400000 3.680752991750511e-02
+3.500000 -6.369395346711866e-01
+3.600000 -6.624341032589213e-01
+3.700000 -2.983998819283989e-01
+3.800000 1.996942072449469e-01
+3.900000 6.507540486137935e-01
+4.000000 9.561503221901252e-01
+4.100000 1.082978861799261e+00
+4.200000 1.046366050930359e+00
+4.300000 8.917742185869113e-01
+4.400000 6.773070351372578e-01
+4.500000 4.561974686292022e-01
+4.600000 2.640422255436971e-01
+4.700000 1.180848207166380e-01
+4.800000 2.124502216672507e-02
+4.900000 -3.366915456585443e-02
+5.000000 -5.974945208074427e-02
+5.100000 -7.177537677873873e-02
+5.200000 -8.204929079011507e-02
+5.300000 -9.745573177789707e-02
+5.400000 -1.196283642109915e-01
+5.500000 -1.463411396781238e-01
+5.600000 -1.729465415853768e-01
+5.700000 -1.938138298537278e-01
+5.800000 -2.037672856165882e-01
+5.900000 -1.995060297815394e-01
+6.000000 -1.805447650094144e-01
+6.100000 -1.489384048916932e-01
+6.200000 -1.085276302304308e-01
+6.300000 -6.416601955090541e-02
+6.400000 -2.094717961426480e-02
+6.500000 1.656812406982645e-02
+6.600000 4.511482523443927e-02
+6.700000 6.322611594801032e-02
+6.800000 7.107524696431811e-02
+6.900000 7.005702917383723e-02
+7.000000 6.235932355899154e-02
+7.100000 5.053453114940768e-02
+7.200000 3.707108297716843e-02
+7.300000 2.397003518601587e-02
+7.400000 1.245439896007831e-02
+7.500000 3.015413982707119e-03
+7.600000 -4.408442264121739e-03
+7.700000 -1.024733994435217e-02
+7.800000 -1.511598231239246e-02
+7.900000 -1.962949115765983e-02
+8.000000 -2.422153184874873e-02
+8.100000 -2.902066868449916e-02
+8.200000 -3.387453677654857e-02
+8.300000 -3.843224513464188e-02
+8.400000 -4.222901944115068e-02
+8.500000 -4.477084482559266e-02
+8.600000 -4.561910863915099e-02
+8.700000 -4.447439067652353e-02
+8.800000 -4.123808661911404e-02
+8.900000 -3.601776131390161e-02
+9.000000 -2.911033476210515e-02
+9.100000 -2.098441550402311e-02
+9.200000 -1.226263400387303e-02
+9.300000 -3.703976034631109e-03
+9.400000 3.815231963949414e-03
+9.500000 9.355387087425532e-03
+9.600000 1.205664749783030e-02
+9.700000 1.131702059340882e-02
+9.800000 6.971799313021964e-03
+9.900000 -5.270015594498346e-04
+10.000000 -9.931209090702869e-03
diff --git a/examples/mscg/output_16Mar23/1_1.table b/examples/mscg/output_16Mar23/1_1.table
new file mode 100644
index 0000000000..148d909ad3
--- /dev/null
+++ b/examples/mscg/output_16Mar23/1_1.table
@@ -0,0 +1,104 @@
+# Header information on force file
+
+1_1
+N 99 R 0.200000 10.000000
+
+1 0.200000 127.263594 80.411422
+2 0.300000 119.349776 77.864922
+3 0.400000 111.690609 75.318423
+4 0.500000 104.286092 72.771923
+5 0.600000 97.136225 70.225423
+6 0.700000 90.241007 67.678924
+7 0.800000 83.600440 65.132424
+8 0.900000 77.214522 62.585925
+9 1.000000 71.083255 60.039425
+10 1.100000 65.206637 57.492925
+11 1.200000 59.584670 54.946426
+12 1.300000 54.217352 52.399926
+13 1.400000 49.104684 49.853427
+14 1.500000 44.246667 47.306927
+15 1.600000 39.643299 44.760427
+16 1.700000 35.294581 42.213928
+17 1.800000 31.200513 39.667428
+18 1.900000 27.361096 37.120929
+19 2.000000 23.776328 34.574429
+20 2.100000 20.446210 32.027929
+21 2.200000 17.370742 29.481430
+22 2.300000 14.549924 26.934930
+23 2.400000 11.983756 24.388431
+24 2.500000 9.672238 21.841931
+25 2.600000 7.615370 19.295432
+26 2.700000 5.813151 16.748932
+27 2.800000 4.265583 14.202432
+28 2.900000 2.972665 11.655933
+29 3.000000 1.934397 9.109433
+30 3.100000 1.150778 6.562934
+31 3.200000 0.632453 3.803570
+32 3.300000 0.366033 1.524835
+33 3.400000 0.287951 0.036808
+34 3.500000 0.317957 -0.636940
+35 3.600000 0.382926 -0.662434
+36 3.700000 0.430968 -0.298400
+37 3.800000 0.435903 0.199694
+38 3.900000 0.393381 0.650754
+39 4.000000 0.313035 0.956150
+40 4.100000 0.211079 1.082979
+41 4.200000 0.104612 1.046366
+42 4.300000 0.007705 0.891774
+43 4.400000 -0.070749 0.677307
+44 4.500000 -0.127425 0.456197
+45 4.600000 -0.163437 0.264042
+46 4.700000 -0.182543 0.118085
+47 4.800000 -0.189509 0.021245
+48 4.900000 -0.188888 -0.033669
+49 5.000000 -0.184217 -0.059749
+50 5.100000 -0.177641 -0.071775
+51 5.200000 -0.169950 -0.082049
+52 5.300000 -0.160975 -0.097456
+53 5.400000 -0.150120 -0.119628
+54 5.500000 -0.136822 -0.146341
+55 5.600000 -0.120858 -0.172947
+56 5.700000 -0.102520 -0.193814
+57 5.800000 -0.082640 -0.203767
+58 5.900000 -0.062477 -0.199506
+59 6.000000 -0.043474 -0.180545
+60 6.100000 -0.027000 -0.148938
+61 6.200000 -0.014127 -0.108528
+62 6.300000 -0.005492 -0.064166
+63 6.400000 -0.001236 -0.020947
+64 6.500000 -0.001018 0.016568
+65 6.600000 -0.004102 0.045115
+66 6.700000 -0.009519 0.063226
+67 6.800000 -0.016234 0.071075
+68 6.900000 -0.023290 0.070057
+69 7.000000 -0.029911 0.062359
+70 7.100000 -0.035556 0.050535
+71 7.200000 -0.039936 0.037071
+72 7.300000 -0.042988 0.023970
+73 7.400000 -0.044809 0.012454
+74 7.500000 -0.045583 0.003015
+75 7.600000 -0.045513 -0.004408
+76 7.700000 -0.044781 -0.010247
+77 7.800000 -0.043512 -0.015116
+78 7.900000 -0.041775 -0.019629
+79 8.000000 -0.039583 -0.024222
+80 8.100000 -0.036920 -0.029021
+81 8.200000 -0.033776 -0.033875
+82 8.300000 -0.030160 -0.038432
+83 8.400000 -0.026127 -0.042229
+84 8.500000 -0.021777 -0.044771
+85 8.600000 -0.017258 -0.045619
+86 8.700000 -0.012753 -0.044474
+87 8.800000 -0.008467 -0.041238
+88 8.900000 -0.004605 -0.036018
+89 9.000000 -0.001348 -0.029110
+90 9.100000 0.001156 -0.020984
+91 9.200000 0.002819 -0.012263
+92 9.300000 0.003617 -0.003704
+93 9.400000 0.003612 0.003815
+94 9.500000 0.002953 0.009355
+95 9.600000 0.001882 0.012057
+96 9.700000 0.000714 0.011317
+97 9.800000 -0.000201 0.006972
+98 9.900000 -0.000523 -0.000527
+99 10.000000 0.000000 -0.009931
diff --git a/examples/mscg/output_16Mar23/b-spline.out b/examples/mscg/output_16Mar23/b-spline.out
new file mode 100644
index 0000000000..8571ede9b7
--- /dev/null
+++ b/examples/mscg/output_16Mar23/b-spline.out
@@ -0,0 +1,2 @@
+n: 1 1 6 11 3.000000000000000e+00 1.000000000000000e+01
+9.109454054135307e+00 6.178334150703818e+00 -6.242976259059743e+00 4.778144787445235e+00 -1.082885612852992e+00 4.521835893850554e-01 -6.477047196208028e-01 2.947887062333265e-01 -4.195609079009661e-02 1.111775827831465e-02 -8.823466147380592e-02 -1.696076806027540e-02 3.192205281984208e-02 3.656991607866288e-03 -9.931306149957592e-03 
diff --git a/examples/mscg/output_9Jan17/rmin.in b/examples/mscg/output_16Mar23/rmin.in
similarity index 100%
rename from examples/mscg/output_9Jan17/rmin.in
rename to examples/mscg/output_16Mar23/rmin.in
diff --git a/examples/mscg/output_9Jan17/rmin_b.in b/examples/mscg/output_16Mar23/rmin_b.in
similarity index 100%
rename from examples/mscg/output_9Jan17/rmin_b.in
rename to examples/mscg/output_16Mar23/rmin_b.in
diff --git a/examples/mscg/output_16Mar23/sol_info.out b/examples/mscg/output_16Mar23/sol_info.out
new file mode 100644
index 0000000000..eb4460f9ce
--- /dev/null
+++ b/examples/mscg/output_16Mar23/sol_info.out
@@ -0,0 +1,17 @@
+fm_matrix_rows:3000; fm_matrix_columns:15;
+Singular vector:
+2.307693e+00
+1.998418e+00
+1.400114e+00
+1.183608e+00
+9.718949e-01
+7.471241e-01
+5.277965e-01
+5.084369e-01
+3.510398e-01
+2.997000e-01
+2.142454e-01
+1.201800e-01
+7.143923e-02
+3.077326e-02
+1.835581e-02
diff --git a/examples/mscg/output_16Mar23/x.out b/examples/mscg/output_16Mar23/x.out
new file mode 100644
index 0000000000..d9ae514466
--- /dev/null
+++ b/examples/mscg/output_16Mar23/x.out
@@ -0,0 +1,2 @@
+ýÙ�\
+8"@Ÿ!D:�¶@Îv¹ÄÎøÀH…¶üÑ@H3HÝSñ¿Ô–p“ðÜ??ÿ¹ä¿€% sÑÝÒ?:yŸËD{¥¿Œz®AèĆ?#Tgù‹–¶¿l#‰à)^‘¿ÂÊÃYX ?KçpkDõm?ª
÷XÝV„¿
\ No newline at end of file
diff --git a/examples/mscg/output_9Jan17/1_1.dat b/examples/mscg/output_9Jan17/1_1.dat
deleted file mode 100644
index fcfbe0d7c8..0000000000
--- a/examples/mscg/output_9Jan17/1_1.dat
+++ /dev/null
@@ -1,77 +0,0 @@
-2.500000 5.670970817963099e+02
-2.600000 2.404059283529051e+02
-2.700000 9.157060823529977e+01
-2.800000 3.428273061369140e+01
-2.900000 1.619868149395266e+01
-3.000000 1.039607214301755e+01
-3.100000 6.830187514267188e+00
-3.200000 3.861970842349535e+00
-3.300000 1.645948643278161e+00
-3.400000 2.395428971623918e-01
-3.500000 -4.276763637833773e-01
-3.600000 -5.132022977965877e-01
-3.700000 -2.208024961234051e-01
-3.800000 2.402697744243800e-01
-3.900000 6.956064296165573e-01
-4.000000 1.034070044257954e+00
-4.100000 1.205997975111669e+00
-4.200000 1.209501102128581e+00
-4.300000 1.076304670380924e+00
-4.400000 8.575891319958883e-01
-4.500000 6.098309880892070e-01
-4.600000 3.807992942746473e-01
-4.700000 1.995994191469442e-01
-4.800000 7.699059877424269e-02
-4.900000 9.750744163981299e-03
-5.000000 -1.480308769532222e-02
-5.100000 -1.429422279228416e-02
-5.200000 -6.765899050869768e-03
-5.300000 -6.214398421078919e-03
-5.400000 -1.951586041390797e-02
-5.500000 -4.689090237947263e-02
-5.600000 -8.376292122940529e-02
-5.700000 -1.226699982917263e-01
-5.800000 -1.551768041657136e-01
-5.900000 -1.737865035767736e-01
-6.000000 -1.738272491408507e-01
-6.100000 -1.546779867768825e-01
-6.200000 -1.193171291488982e-01
-6.300000 -7.321054075616322e-02
-6.400000 -2.317411193286228e-02
-6.500000 2.376366715221714e-02
-6.600000 6.149913249600215e-02
-6.700000 8.597538938112201e-02
-6.800000 9.590170060736655e-02
-6.900000 9.245100462148878e-02
-7.000000 7.855487875847664e-02
-7.100000 5.818301960249692e-02
-7.200000 3.562272334783877e-02
-7.300000 1.475836615985744e-02
-7.400000 -1.639617536128255e-03
-7.500000 -1.237881063914745e-02
-7.600000 -1.768202571195587e-02
-7.700000 -1.877757119362295e-02
-7.800000 -1.748001968416543e-02
-7.900000 -1.577097622918088e-02
-8.000000 -1.537984660448136e-02
-8.100000 -1.737044400054951e-02
-8.200000 -2.187939410237979e-02
-8.300000 -2.823987455760605e-02
-8.400000 -3.525715284001425e-02
-8.500000 -4.148996251287761e-02
-8.600000 -4.553187949229211e-02
-8.700000 -4.629269831051163e-02
-8.800000 -4.327548798226762e-02
-8.900000 -3.674131754868225e-02
-9.000000 -2.758883541814894e-02
-9.100000 -1.712151838480657e-02
-9.200000 -6.810600249997737e-03
-9.300000 1.941999556272785e-03
-9.400000 8.040747353879739e-03
-9.500000 1.092691524686838e-02
-9.600000 1.063606620723048e-02
-9.700000 7.416550438142138e-03
-9.800000 1.175066786686231e-03
-9.900000 -9.084427187675534e-03
-10.000000 -2.582180514463068e-02
-10.100000 -5.352186189454393e-02
diff --git a/examples/mscg/output_9Jan17/1_1.table b/examples/mscg/output_9Jan17/1_1.table
deleted file mode 100644
index 9d78fabc77..0000000000
--- a/examples/mscg/output_9Jan17/1_1.table
+++ /dev/null
@@ -1,82 +0,0 @@
-# Header information on force file
-
-1_1
-N 77 R 2.500000 10.100000
-
-1 2.500000 69.428523 567.097082
-2 2.600000 29.053372 240.405928
-3 2.700000 12.454545 91.570608
-4 2.800000 6.161878 34.282731
-5 2.900000 3.637808 16.198681
-6 3.000000 2.308070 10.396072
-7 3.100000 1.446757 6.830188
-8 3.200000 0.912149 3.861971
-9 3.300000 0.636753 1.645949
-10 3.400000 0.542478 0.239543
-11 3.500000 0.551885 -0.427676
-12 3.600000 0.598929 -0.513202
-13 3.700000 0.635629 -0.220802
-14 3.800000 0.634656 0.240270
-15 3.900000 0.587862 0.695606
-16 4.000000 0.501378 1.034070
-17 4.100000 0.389375 1.205998
-18 4.200000 0.268600 1.209501
-19 4.300000 0.154310 1.076305
-20 4.400000 0.057615 0.857589
-21 4.500000 -0.015756 0.609831
-22 4.600000 -0.065288 0.380799
-23 4.700000 -0.094307 0.199599
-24 4.800000 -0.108137 0.076991
-25 4.900000 -0.112474 0.009751
-26 5.000000 -0.112221 -0.014803
-27 5.100000 -0.110767 -0.014294
-28 5.200000 -0.109714 -0.006766
-29 5.300000 -0.109065 -0.006214
-30 5.400000 -0.107778 -0.019516
-31 5.500000 -0.104458 -0.046891
-32 5.600000 -0.097925 -0.083763
-33 5.700000 -0.087603 -0.122670
-34 5.800000 -0.073711 -0.155177
-35 5.900000 -0.057263 -0.173787
-36 6.000000 -0.039882 -0.173827
-37 6.100000 -0.023457 -0.154678
-38 6.200000 -0.009757 -0.119317
-39 6.300000 -0.000131 -0.073211
-40 6.400000 0.004688 -0.023174
-41 6.500000 0.004659 0.023764
-42 6.600000 0.000396 0.061499
-43 6.700000 -0.006978 0.085975
-44 6.800000 -0.016072 0.095902
-45 6.900000 -0.025489 0.092451
-46 7.000000 -0.034040 0.078555
-47 7.100000 -0.040877 0.058183
-48 7.200000 -0.045567 0.035623
-49 7.300000 -0.048086 0.014758
-50 7.400000 -0.048742 -0.001640
-51 7.500000 -0.048041 -0.012379
-52 7.600000 -0.046538 -0.017682
-53 7.700000 -0.044715 -0.018778
-54 7.800000 -0.042902 -0.017480
-55 7.900000 -0.041239 -0.015771
-56 8.000000 -0.039682 -0.015380
-57 8.100000 -0.038044 -0.017370
-58 8.200000 -0.036082 -0.021879
-59 8.300000 -0.033576 -0.028240
-60 8.400000 -0.030401 -0.035257
-61 8.500000 -0.026564 -0.041490
-62 8.600000 -0.022213 -0.045532
-63 8.700000 -0.017621 -0.046293
-64 8.800000 -0.013143 -0.043275
-65 8.900000 -0.009142 -0.036741
-66 9.000000 -0.005926 -0.027589
-67 9.100000 -0.003690 -0.017122
-68 9.200000 -0.002494 -0.006811
-69 9.300000 -0.002250 0.001942
-70 9.400000 -0.002749 0.008041
-71 9.500000 -0.003698 0.010927
-72 9.600000 -0.004776 0.010636
-73 9.700000 -0.005678 0.007417
-74 9.800000 -0.006108 0.001175
-75 9.900000 -0.005712 -0.009084
-76 10.000000 -0.003967 -0.025822
-77 10.100000 0.000000 -0.053522
diff --git a/examples/mscg/output_9Jan17/b-spline.out b/examples/mscg/output_9Jan17/b-spline.out
deleted file mode 100644
index c1dcd731ca..0000000000
--- a/examples/mscg/output_9Jan17/b-spline.out
+++ /dev/null
@@ -1,2 +0,0 @@
-n: 1 1 6 12 2.400000000000002e+00 1.010000000000000e+01
-1.200460787805587e+03 2.169623423326193e+01 2.388396964379328e+01 -1.197754948555067e+01 6.472482422420378e+00 -1.483711824891365e+00 7.768139601662113e-01 -7.869494711740244e-01 4.830820182054661e-01 -1.892989444995645e-01 1.021275453070386e-01 -1.637649039972671e-01 5.570978712841167e-02 7.637188693695119e-03 -4.109175461195019e-03 -5.352186189455146e-02 
diff --git a/examples/mscg/output_9Jan17/sol_info.out b/examples/mscg/output_9Jan17/sol_info.out
deleted file mode 100644
index 5f02270f51..0000000000
--- a/examples/mscg/output_9Jan17/sol_info.out
+++ /dev/null
@@ -1,18 +0,0 @@
-fm_matrix_rows:3000; fm_matrix_columns:16;
-Singular vector:
-2.442317e+00
-2.105009e+00
-1.433251e+00
-1.184602e+00
-9.739627e-01
-6.944898e-01
-5.376709e-01
-4.616070e-01
-3.257062e-01
-2.683729e-01
-1.530153e-01
-9.336288e-02
-5.042150e-02
-2.126912e-02
-1.446682e-02
-4.167763e-05
diff --git a/examples/mscg/output_9Jan17/x.out b/examples/mscg/output_9Jan17/x.out
deleted file mode 100644
index 124cf8bf41..0000000000
--- a/examples/mscg/output_9Jan17/x.out
+++ /dev/null
@@ -1 +0,0 @@
-‘-ÂØ×Á’@47h<²5@¸¿¦ÕKâ7@ÑR½]�ô'Àéë nÒã@ÝŒIœH½÷¿¯?ó¨Ûè?r€I¨°.é¿š^×ÐêÞ?Wå£ò:È¿(Oã%º?ËNs•?öÄ¿�:‘Cþ…¬?�ËÃ:,H?à}‚cÈÔp¿£�ê¬7g«¿
\ No newline at end of file

From 70744f10e02bd84d7915f903eda90a7791c3a1ec Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 22 Mar 2023 22:17:10 -0400
Subject: [PATCH 343/488] backport fix property/atom bugfix for KOKKOS

---
 src/KOKKOS/fix_property_atom_kokkos.cpp | 29 ++++++++++++++-----------
 src/fix_property_atom.cpp               |  2 --
 src/fix_property_atom.h                 |  3 ++-
 3 files changed, 18 insertions(+), 16 deletions(-)

diff --git a/src/KOKKOS/fix_property_atom_kokkos.cpp b/src/KOKKOS/fix_property_atom_kokkos.cpp
index 2c515510ee..517ec45bf1 100644
--- a/src/KOKKOS/fix_property_atom_kokkos.cpp
+++ b/src/KOKKOS/fix_property_atom_kokkos.cpp
@@ -24,8 +24,6 @@
 using namespace LAMMPS_NS;
 using namespace FixConst;
 
-enum{MOLECULE,CHARGE,RMASS,INTEGER,DOUBLE};
-
 /* ---------------------------------------------------------------------- */
 
 FixPropertyAtomKokkos::FixPropertyAtomKokkos(LAMMPS *lmp, int narg, char **arg) :
@@ -44,31 +42,36 @@ FixPropertyAtomKokkos::FixPropertyAtomKokkos(LAMMPS *lmp, int narg, char **arg)
 
 void FixPropertyAtomKokkos::grow_arrays(int nmax)
 {
-  for (int m = 0; m < nvalue; m++) {
-    if (styles[m] == MOLECULE) {
+  for (int nv = 0; nv < nvalue; nv++) {
+    if (styles[nv] == MOLECULE) {
       memory->grow(atom->molecule,nmax,"atom:molecule");
       size_t nbytes = (nmax-nmax_old) * sizeof(tagint);
       memset(&atom->molecule[nmax_old],0,nbytes);
-    } else if (styles[m] == CHARGE) {
+    } else if (styles[nv] == CHARGE) {
       memory->grow(atom->q,nmax,"atom:q");
       size_t nbytes = (nmax-nmax_old) * sizeof(double);
       memset(&atom->q[nmax_old],0,nbytes);
-    } else if (styles[m] == RMASS) {
+    } else if (styles[nv] == RMASS) {
       memory->grow(atom->rmass,nmax,"atom:rmass");
       size_t nbytes = (nmax-nmax_old) * sizeof(double);
       memset(&atom->rmass[nmax_old],0,nbytes);
-    } else if (styles[m] == INTEGER) {
-      memory->grow(atom->ivector[index[m]],nmax,"atom:ivector");
+    } else if (styles[nv] == IVEC) {
+      memory->grow(atom->ivector[index[nv]],nmax,"atom:ivector");
       size_t nbytes = (nmax-nmax_old) * sizeof(int);
-      memset(&atom->ivector[index[m]][nmax_old],0,nbytes);
-    } else if (styles[m] == DOUBLE) {
+      memset(&atom->ivector[index[nv]][nmax_old],0,nbytes);
+    } else if (styles[nv] == DVEC) {
       atomKK->sync(Device,DVECTOR_MASK);
       memoryKK->grow_kokkos(atomKK->k_dvector,atomKK->dvector,atomKK->k_dvector.extent(0),nmax,
                           "atom:dvector");
       atomKK->modified(Device,DVECTOR_MASK);
-      //memory->grow(atom->dvector[index[m]],nmax,"atom:dvector");
-      //size_t nbytes = (nmax-nmax_old) * sizeof(double);
-      //memset(&atom->dvector[index[m]][nmax_old],0,nbytes);
+    } else if (styles[nv] == IARRAY) {
+      memory->grow(atom->iarray[index[nv]], nmax, cols[nv], "atom:iarray");
+      size_t nbytes = (size_t) (nmax - nmax_old) * cols[nv] * sizeof(int);
+      if (nbytes) memset(&atom->iarray[index[nv]][nmax_old][0], 0, nbytes);
+    } else if (styles[nv] == DARRAY) {
+      memory->grow(atom->darray[index[nv]], nmax, cols[nv], "atom:darray");
+      size_t nbytes = (size_t) (nmax - nmax_old) * cols[nv] * sizeof(double);
+      if (nbytes) memset(&atom->darray[index[nv]][nmax_old][0], 0, nbytes);
     }
   }
 
diff --git a/src/fix_property_atom.cpp b/src/fix_property_atom.cpp
index 7e50d34589..b93ab70abf 100644
--- a/src/fix_property_atom.cpp
+++ b/src/fix_property_atom.cpp
@@ -25,8 +25,6 @@
 using namespace LAMMPS_NS;
 using namespace FixConst;
 
-enum { MOLECULE, CHARGE, RMASS, IVEC, DVEC, IARRAY, DARRAY };
-
 /* ---------------------------------------------------------------------- */
 
 FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
diff --git a/src/fix_property_atom.h b/src/fix_property_atom.h
index 18a4b61529..670790b83a 100644
--- a/src/fix_property_atom.h
+++ b/src/fix_property_atom.h
@@ -27,11 +27,12 @@ namespace LAMMPS_NS {
 class FixPropertyAtom : public Fix {
  public:
   FixPropertyAtom(class LAMMPS *, int, char **);
-
   ~FixPropertyAtom() override;
   int setmask() override;
   void init() override;
 
+  enum { MOLECULE, CHARGE, RMASS, IVEC, DVEC, IARRAY, DARRAY };
+
   void read_data_section(char *, int, char *, tagint) override;
   bigint read_data_skip_lines(char *) override;
   void write_data_section_size(int, int &, int &) override;

From a4a9efeefc907004e661a84b08f9c06208ef0504 Mon Sep 17 00:00:00 2001
From: agiliopadua <agilio.padua@ens-lyon.fr>
Date: Mon, 20 Mar 2023 14:47:40 +0100
Subject: [PATCH 344/488] Fixed bug in fep tools

---
 tools/fep/nti.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/tools/fep/nti.py b/tools/fep/nti.py
index ffe47fb908..cd426163bc 100755
--- a/tools/fep/nti.py
+++ b/tools/fep/nti.py
@@ -19,7 +19,7 @@ while line.startswith("#"):
 tok = line.split()
 lo = float(tok[1])
 
-i = 0
+i = 1
 sum = 0.0
 for line in sys.stdin:
     tok = line.split()

From 9469321e3df762f8e394c27ccc5ac0ffc949924a Mon Sep 17 00:00:00 2001
From: agiliopadua <agilio.padua@ens-lyon.fr>
Date: Mon, 20 Mar 2023 14:46:01 +0100
Subject: [PATCH 345/488] Fixed bug in fep tools

---
 tools/fep/fdti.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/tools/fep/fdti.py b/tools/fep/fdti.py
index 1f3f86f001..c439f72eb0 100755
--- a/tools/fep/fdti.py
+++ b/tools/fep/fdti.py
@@ -23,7 +23,7 @@ if len(tok) == 4:
     v = float(tok[3])
 lo = -rt * math.log(float(tok[2]) / v)
     
-i = 0
+i = 1
 sum = 0.0
 for line in sys.stdin:
     tok = line.split()

From b18008c58da9a1e40f14a55e97c7e2bae2627108 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 20 Mar 2023 10:52:20 -0400
Subject: [PATCH 346/488] add useful comments

---
 tools/fep/fdti.py | 2 +-
 tools/fep/fep.py  | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/tools/fep/fdti.py b/tools/fep/fdti.py
index c439f72eb0..42f0a5fd2a 100755
--- a/tools/fep/fdti.py
+++ b/tools/fep/fdti.py
@@ -10,7 +10,7 @@ if len(sys.argv) < 3:
     print("usage: fdti.py temperature hderiv < out.fep")
     sys.exit()
 
-rt = 0.008314 / 4.184 * float(sys.argv[1])
+rt = 0.008314 / 4.184 * float(sys.argv[1]) # in kcal/mol
 hderiv = float(sys.argv[2])
 
 line = sys.stdin.readline()
diff --git a/tools/fep/fep.py b/tools/fep/fep.py
index 22ebaf38c6..c7656c5ef5 100755
--- a/tools/fep/fep.py
+++ b/tools/fep/fep.py
@@ -9,7 +9,7 @@ if len(sys.argv) < 2:
     print("usage: fep.py temperature < out.fep")
     sys.exit()
 
-rt = 0.008314 / 4.184 * float(sys.argv[1])
+rt = 0.008314 / 4.184 * float(sys.argv[1]) # in kcal/mol
 
 v = 1.0
 sum = 0.0

From c7d62c4709b5913bf07ae46f592c7c0407589ac3 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Wed, 22 Mar 2023 10:18:50 -0600
Subject: [PATCH 347/488] fix ids once bug in compute chunk/atom

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

diff --git a/src/compute_chunk_atom.cpp b/src/compute_chunk_atom.cpp
index 4e2e6b4c07..e58eba8912 100644
--- a/src/compute_chunk_atom.cpp
+++ b/src/compute_chunk_atom.cpp
@@ -690,9 +690,10 @@ void ComputeChunkAtom::compute_ichunk()
   if (invoked_ichunk == update->ntimestep) return;
 
   // if old IDs persist via storage in fixstore, then just retrieve them
-  // yes if idsflag = ONCE, and already done once
+  // restore = yes if idsflag = ONCE, and already done once
   //   or if idsflag = NFREQ and lock is in place and are on later timestep
   // else proceed to recalculate per-atom chunk assignments
+  // if restoring, update invoked_ichunk only for NFREQ case
 
   const int nlocal = atom->nlocal;
   int restore = 0;
@@ -700,7 +701,7 @@ void ComputeChunkAtom::compute_ichunk()
   if (idsflag == NFREQ && lockfix && update->ntimestep > lockstart) restore = 1;
 
   if (restore) {
-    invoked_ichunk = update->ntimestep;
+    if (idsflag == NFREQ) invoked_ichunk = update->ntimestep;
     double *vstore = fixstore->vstore;
     for (i = 0; i < nlocal; i++) ichunk[i] = static_cast<int>(vstore[i]);
     return;

From fb3bd20dffa82e747b3472ab2b296dbf4e4335b4 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 23 Mar 2023 18:30:33 -0400
Subject: [PATCH 348/488] update fmtlib to version 9.1.0 to avoid compilation
 issues with PGI/NVHPC compilers

---
 src/error.h           |   24 +-
 src/fmt/args.h        |    8 +-
 src/fmt/chrono.h      |  130 ++-
 src/fmt/color.h       |  213 ++--
 src/fmt/compile.h     |  111 +-
 src/fmt/core.h        |  885 +++++++-------
 src/fmt/format-inl.h  | 2544 +++++++++++++----------------------------
 src/fmt/format.h      | 1949 ++++++++++++++++++++++++-------
 src/fmt/os.h          |  101 +-
 src/fmt/ostream.h     |  150 ++-
 src/fmt/printf.h      |   31 +-
 src/fmt/ranges.h      |  665 +++++------
 src/fmt/std.h         |  171 +++
 src/fmt/xchar.h       |   59 +-
 src/fmtlib_format.cpp |  109 +-
 src/fmtlib_os.cpp     |   42 +-
 16 files changed, 3749 insertions(+), 3443 deletions(-)
 create mode 100644 src/fmt/std.h

diff --git a/src/error.h b/src/error.h
index fb45daacef..bb3d8705cb 100644
--- a/src/error.h
+++ b/src/error.h
@@ -31,31 +31,31 @@ class Error : protected Pointers {
   void universe_warn(const std::string &, int, const std::string &);
 
   [[noreturn]] void all(const std::string &, int, const std::string &);
-  template <typename S, typename... Args>
-  void all(const std::string &file, int line, const S &format, Args &&...args)
+  template <typename... Args>
+  void all(const std::string &file, int line, const std::string &format, Args &&...args)
   {
-    _all(file, line, format, fmt::make_args_checked<Args...>(format, args...));
+    _all(file, line, format, fmt::make_format_args(args...));
   }
 
   [[noreturn]] void one(const std::string &, int, const std::string &);
-  template <typename S, typename... Args>
-  void one(const std::string &file, int line, const S &format, Args &&...args)
+  template <typename... Args>
+  void one(const std::string &file, int line, const std::string &format, Args &&...args)
   {
-    _one(file, line, format, fmt::make_args_checked<Args...>(format, args...));
+    _one(file, line, format, fmt::make_format_args(args...));
   }
 
   void warning(const std::string &, int, const std::string &);
-  template <typename S, typename... Args>
-  void warning(const std::string &file, int line, const S &format, Args &&...args)
+  template <typename... Args>
+  void warning(const std::string &file, int line, const std::string &format, Args &&...args)
   {
-    _warning(file, line, format, fmt::make_args_checked<Args...>(format, args...));
+    _warning(file, line, format, fmt::make_format_args(args...));
   }
 
   void message(const std::string &, int, const std::string &);
-  template <typename S, typename... Args>
-  void message(const std::string &file, int line, const S &format, Args &&...args)
+  template <typename... Args>
+  void message(const std::string &file, int line, const std::string &format, Args &&...args)
   {
-    _message(file, line, format, fmt::make_args_checked<Args...>(format, args...));
+    _message(file, line, format, fmt::make_format_args(args...));
   }
   [[noreturn]] void done(int = 0);    // 1 would be fully backwards compatible
 
diff --git a/src/fmt/args.h b/src/fmt/args.h
index 9a8e4ed2ce..a3966d1407 100644
--- a/src/fmt/args.h
+++ b/src/fmt/args.h
@@ -95,10 +95,10 @@ class dynamic_format_arg_store
   };
 
   template <typename T>
-  using stored_type = conditional_t<detail::is_string<T>::value &&
-                                        !has_formatter<T, Context>::value &&
-                                        !detail::is_reference_wrapper<T>::value,
-                                    std::basic_string<char_type>, T>;
+  using stored_type = conditional_t<
+      std::is_convertible<T, std::basic_string<char_type>>::value &&
+          !detail::is_reference_wrapper<T>::value,
+      std::basic_string<char_type>, T>;
 
   // Storage of basic_format_arg must be contiguous.
   std::vector<basic_format_arg<Context>> data_;
diff --git a/src/fmt/chrono.h b/src/fmt/chrono.h
index 908999ab5f..b112f76e99 100644
--- a/src/fmt/chrono.h
+++ b/src/fmt/chrono.h
@@ -10,6 +10,8 @@
 
 #include <algorithm>
 #include <chrono>
+#include <cmath>    // std::isfinite
+#include <cstring>  // std::memcpy
 #include <ctime>
 #include <iterator>
 #include <locale>
@@ -201,7 +203,7 @@ To safe_duration_cast(std::chrono::duration<FromRep, FromPeriod> from,
     }
     const auto min1 =
         (std::numeric_limits<IntermediateRep>::min)() / Factor::num;
-    if (count < min1) {
+    if (!std::is_unsigned<IntermediateRep>::value && count < min1) {
       ec = 1;
       return {};
     }
@@ -321,14 +323,13 @@ constexpr const size_t codecvt_result<CodeUnit>::max_size;
 template <typename CodeUnit>
 void write_codecvt(codecvt_result<CodeUnit>& out, string_view in_buf,
                    const std::locale& loc) {
-  using codecvt = std::codecvt<CodeUnit, char, std::mbstate_t>;
 #if FMT_CLANG_VERSION
 #  pragma clang diagnostic push
 #  pragma clang diagnostic ignored "-Wdeprecated"
-  auto& f = std::use_facet<codecvt>(loc);
+  auto& f = std::use_facet<std::codecvt<CodeUnit, char, std::mbstate_t>>(loc);
 #  pragma clang diagnostic pop
 #else
-  auto& f = std::use_facet<codecvt>(loc);
+  auto& f = std::use_facet<std::codecvt<CodeUnit, char, std::mbstate_t>>(loc);
 #endif
   auto mb = std::mbstate_t();
   const char* from_next = nullptr;
@@ -344,7 +345,7 @@ auto write_encoded_tm_str(OutputIt out, string_view in, const std::locale& loc)
   if (detail::is_utf8() && loc != get_classic_locale()) {
     // char16_t and char32_t codecvts are broken in MSVC (linkage errors) and
     // gcc-4.
-#if FMT_MSC_VER != 0 || \
+#if FMT_MSC_VERSION != 0 || \
     (defined(__GLIBCXX__) && !defined(_GLIBCXX_USE_DUAL_ABI))
     // The _GLIBCXX_USE_DUAL_ABI macro is always defined in libstdc++ from gcc-5
     // and newer.
@@ -468,7 +469,7 @@ inline std::tm localtime(std::time_t time) {
 
     bool fallback(int res) { return res == 0; }
 
-#if !FMT_MSC_VER
+#if !FMT_MSC_VERSION
     bool fallback(detail::null<>) {
       using namespace fmt::detail;
       std::tm* tm = std::localtime(&time_);
@@ -514,7 +515,7 @@ inline std::tm gmtime(std::time_t time) {
 
     bool fallback(int res) { return res == 0; }
 
-#if !FMT_MSC_VER
+#if !FMT_MSC_VERSION
     bool fallback(detail::null<>) {
       std::tm* tm = std::gmtime(&time_);
       if (tm) tm_ = *tm;
@@ -558,7 +559,15 @@ inline void write_digit2_separated(char* buf, unsigned a, unsigned b,
   auto usep = static_cast<unsigned long long>(sep);
   // Add ASCII '0' to each digit byte and insert separators.
   digits |= 0x3030003030003030 | (usep << 16) | (usep << 40);
-  memcpy(buf, &digits, 8);
+
+  constexpr const size_t len = 8;
+  if (const_check(is_big_endian())) {
+    char tmp[len];
+    std::memcpy(tmp, &digits, len);
+    std::reverse_copy(tmp, tmp + len, buf);
+  } else {
+    std::memcpy(buf, &digits, len);
+  }
 }
 
 template <typename Period> FMT_CONSTEXPR inline const char* get_units() {
@@ -1206,7 +1215,7 @@ template <typename OutputIt, typename Char> class tm_writer {
     char buf[10];
     size_t offset = 0;
     if (year >= 0 && year < 10000) {
-      copy2(buf, digits2(to_unsigned(year / 100)));
+      copy2(buf, digits2(static_cast<size_t>(year / 100)));
     } else {
       offset = 4;
       write_year_extended(year);
@@ -1379,15 +1388,6 @@ struct chrono_format_checker : null_chrono_spec_handler<chrono_format_checker> {
   FMT_CONSTEXPR void on_duration_unit() {}
 };
 
-template <typename T, FMT_ENABLE_IF(std::is_integral<T>::value)>
-inline bool isnan(T) {
-  return false;
-}
-template <typename T, FMT_ENABLE_IF(std::is_floating_point<T>::value)>
-inline bool isnan(T value) {
-  return std::isnan(value);
-}
-
 template <typename T, FMT_ENABLE_IF(std::is_integral<T>::value)>
 inline bool isfinite(T) {
   return true;
@@ -1396,7 +1396,8 @@ inline bool isfinite(T) {
 // Converts value to Int and checks that it's in the range [0, upper).
 template <typename T, typename Int, FMT_ENABLE_IF(std::is_integral<T>::value)>
 inline Int to_nonnegative_int(T value, Int upper) {
-  FMT_ASSERT(value >= 0 && to_unsigned(value) <= to_unsigned(upper),
+  FMT_ASSERT(std::is_unsigned<Int>::value ||
+             (value >= 0 && to_unsigned(value) <= to_unsigned(upper)),
              "invalid value");
   (void)upper;
   return static_cast<Int>(value);
@@ -1462,14 +1463,22 @@ inline std::chrono::duration<Rep, std::milli> get_milliseconds(
 #endif
 }
 
-// Returns the number of fractional digits in the range [0, 18] according to the
+// Counts the number of fractional digits in the range [0, 18] according to the
 // C++20 spec. If more than 18 fractional digits are required then returns 6 for
 // microseconds precision.
-constexpr int count_fractional_digits(long long num, long long den, int n = 0) {
-  return num % den == 0
-             ? n
-             : (n > 18 ? 6 : count_fractional_digits(num * 10, den, n + 1));
-}
+template <long long Num, long long Den, int N = 0,
+          bool Enabled = (N < 19) && (Num <= max_value<long long>() / 10)>
+struct count_fractional_digits {
+  static constexpr int value =
+      Num % Den == 0 ? N : count_fractional_digits<Num * 10, Den, N + 1>::value;
+};
+
+// Base case that doesn't instantiate any more templates
+// in order to avoid overflow.
+template <long long Num, long long Den, int N>
+struct count_fractional_digits<Num, Den, N, false> {
+  static constexpr int value = (Num % Den == 0) ? N : 6;
+};
 
 constexpr long long pow10(std::uint32_t n) {
   return n == 0 ? 1 : 10 * pow10(n - 1);
@@ -1655,9 +1664,11 @@ struct chrono_formatter {
     out = format_decimal<char_type>(out, n, num_digits).end;
   }
 
-  template <class Duration> void write_fractional_seconds(Duration d) {
+  template <typename Duration> void write_fractional_seconds(Duration d) {
+    FMT_ASSERT(!std::is_floating_point<typename Duration::rep>::value, "");
     constexpr auto num_fractional_digits =
-        count_fractional_digits(Duration::period::num, Duration::period::den);
+        count_fractional_digits<Duration::period::num,
+                                Duration::period::den>::value;
 
     using subsecond_precision = std::chrono::duration<
         typename std::common_type<typename Duration::rep,
@@ -1666,12 +1677,9 @@ struct chrono_formatter {
     if (std::ratio_less<typename subsecond_precision::period,
                         std::chrono::seconds::period>::value) {
       *out++ = '.';
-      // Don't convert long double to integer seconds to avoid overflow.
-      using sec = conditional_t<
-          std::is_same<typename Duration::rep, long double>::value,
-          std::chrono::duration<long double>, std::chrono::seconds>;
-      auto fractional = detail::abs(d) - std::chrono::duration_cast<sec>(d);
-      const auto subseconds =
+      auto fractional =
+          detail::abs(d) - std::chrono::duration_cast<std::chrono::seconds>(d);
+      auto subseconds =
           std::chrono::treat_as_floating_point<
               typename subsecond_precision::rep>::value
               ? fractional.count()
@@ -1762,8 +1770,22 @@ struct chrono_formatter {
     if (handle_nan_inf()) return;
 
     if (ns == numeric_system::standard) {
-      write(second(), 2);
-      write_fractional_seconds(std::chrono::duration<rep, Period>{val});
+      if (std::is_floating_point<rep>::value) {
+        constexpr auto num_fractional_digits =
+            count_fractional_digits<Period::num, Period::den>::value;
+        auto buf = memory_buffer();
+        format_to(std::back_inserter(buf), runtime("{:.{}f}"),
+                  std::fmod(val * static_cast<rep>(Period::num) /
+                                static_cast<rep>(Period::den),
+                            static_cast<rep>(60)),
+                  num_fractional_digits);
+        if (negative) *out++ = '-';
+        if (buf.size() < 2 || buf[1] == '.') *out++ = '0';
+        out = std::copy(buf.begin(), buf.end(), out);
+      } else {
+        write(second(), 2);
+        write_fractional_seconds(std::chrono::duration<rep, Period>(val));
+      }
       return;
     }
     auto time = tm();
@@ -1980,13 +2002,9 @@ template <typename Char, typename Duration>
 struct formatter<std::chrono::time_point<std::chrono::system_clock, Duration>,
                  Char> : formatter<std::tm, Char> {
   FMT_CONSTEXPR formatter() {
-    this->do_parse(default_specs,
-                   default_specs + sizeof(default_specs) / sizeof(Char));
-  }
-
-  template <typename ParseContext>
-  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
-    return this->do_parse(ctx.begin(), ctx.end(), true);
+    basic_string_view<Char> default_specs =
+        detail::string_literal<Char, '%', 'F', ' ', '%', 'T'>{};
+    this->do_parse(default_specs.begin(), default_specs.end());
   }
 
   template <typename FormatContext>
@@ -1994,15 +2012,8 @@ struct formatter<std::chrono::time_point<std::chrono::system_clock, Duration>,
               FormatContext& ctx) const -> decltype(ctx.out()) {
     return formatter<std::tm, Char>::format(localtime(val), ctx);
   }
-
-  static constexpr const Char default_specs[] = {'%', 'F', ' ', '%', 'T'};
 };
 
-template <typename Char, typename Duration>
-constexpr const Char
-    formatter<std::chrono::time_point<std::chrono::system_clock, Duration>,
-              Char>::default_specs[];
-
 template <typename Char> struct formatter<std::tm, Char> {
  private:
   enum class spec {
@@ -2014,13 +2025,18 @@ template <typename Char> struct formatter<std::tm, Char> {
   basic_string_view<Char> specs;
 
  protected:
-  template <typename It>
-  FMT_CONSTEXPR auto do_parse(It begin, It end, bool with_default = false)
-      -> It {
+  template <typename It> FMT_CONSTEXPR auto do_parse(It begin, It end) -> It {
     if (begin != end && *begin == ':') ++begin;
     end = detail::parse_chrono_format(begin, end, detail::tm_format_checker());
-    if (!with_default || end != begin)
-      specs = {begin, detail::to_unsigned(end - begin)};
+    // Replace default spec only if the new spec is not empty.
+    if (end != begin) specs = {begin, detail::to_unsigned(end - begin)};
+    return end;
+  }
+
+ public:
+  FMT_CONSTEXPR auto parse(basic_format_parse_context<Char>& ctx)
+      -> decltype(ctx.begin()) {
+    auto end = this->do_parse(ctx.begin(), ctx.end());
     // basic_string_view<>::compare isn't constexpr before C++17.
     if (specs.size() == 2 && specs[0] == Char('%')) {
       if (specs[1] == Char('F'))
@@ -2031,12 +2047,6 @@ template <typename Char> struct formatter<std::tm, Char> {
     return end;
   }
 
- public:
-  template <typename ParseContext>
-  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
-    return this->do_parse(ctx.begin(), ctx.end());
-  }
-
   template <typename FormatContext>
   auto format(const std::tm& tm, FormatContext& ctx) const
       -> decltype(ctx.out()) {
diff --git a/src/fmt/color.h b/src/fmt/color.h
index dfbe482938..4c163277ef 100644
--- a/src/fmt/color.h
+++ b/src/fmt/color.h
@@ -10,13 +10,6 @@
 
 #include "format.h"
 
-// __declspec(deprecated) is broken in some MSVC versions.
-#if FMT_MSC_VER
-#  define FMT_DEPRECATED_NONMSVC
-#else
-#  define FMT_DEPRECATED_NONMSVC FMT_DEPRECATED
-#endif
-
 FMT_BEGIN_NAMESPACE
 FMT_MODULE_EXPORT_BEGIN
 
@@ -214,17 +207,16 @@ FMT_BEGIN_DETAIL_NAMESPACE
 
 // color is a struct of either a rgb color or a terminal color.
 struct color_type {
-  FMT_CONSTEXPR color_type() FMT_NOEXCEPT : is_rgb(), value{} {}
-  FMT_CONSTEXPR color_type(color rgb_color) FMT_NOEXCEPT : is_rgb(true),
-                                                           value{} {
+  FMT_CONSTEXPR color_type() noexcept : is_rgb(), value{} {}
+  FMT_CONSTEXPR color_type(color rgb_color) noexcept : is_rgb(true), value{} {
     value.rgb_color = static_cast<uint32_t>(rgb_color);
   }
-  FMT_CONSTEXPR color_type(rgb rgb_color) FMT_NOEXCEPT : is_rgb(true), value{} {
+  FMT_CONSTEXPR color_type(rgb rgb_color) noexcept : is_rgb(true), value{} {
     value.rgb_color = (static_cast<uint32_t>(rgb_color.r) << 16) |
                       (static_cast<uint32_t>(rgb_color.g) << 8) | rgb_color.b;
   }
-  FMT_CONSTEXPR color_type(terminal_color term_color) FMT_NOEXCEPT : is_rgb(),
-                                                                     value{} {
+  FMT_CONSTEXPR color_type(terminal_color term_color) noexcept
+      : is_rgb(), value{} {
     value.term_color = static_cast<uint8_t>(term_color);
   }
   bool is_rgb;
@@ -239,10 +231,8 @@ FMT_END_DETAIL_NAMESPACE
 /** A text style consisting of foreground and background colors and emphasis. */
 class text_style {
  public:
-  FMT_CONSTEXPR text_style(emphasis em = emphasis()) FMT_NOEXCEPT
-      : set_foreground_color(),
-        set_background_color(),
-        ems(em) {}
+  FMT_CONSTEXPR text_style(emphasis em = emphasis()) noexcept
+      : set_foreground_color(), set_background_color(), ems(em) {}
 
   FMT_CONSTEXPR text_style& operator|=(const text_style& rhs) {
     if (!set_foreground_color) {
@@ -273,44 +263,32 @@ class text_style {
     return lhs |= rhs;
   }
 
-  FMT_DEPRECATED_NONMSVC FMT_CONSTEXPR text_style& operator&=(
-      const text_style& rhs) {
-    return and_assign(rhs);
-  }
-
-  FMT_DEPRECATED_NONMSVC friend FMT_CONSTEXPR text_style
-  operator&(text_style lhs, const text_style& rhs) {
-    return lhs.and_assign(rhs);
-  }
-
-  FMT_CONSTEXPR bool has_foreground() const FMT_NOEXCEPT {
+  FMT_CONSTEXPR bool has_foreground() const noexcept {
     return set_foreground_color;
   }
-  FMT_CONSTEXPR bool has_background() const FMT_NOEXCEPT {
+  FMT_CONSTEXPR bool has_background() const noexcept {
     return set_background_color;
   }
-  FMT_CONSTEXPR bool has_emphasis() const FMT_NOEXCEPT {
+  FMT_CONSTEXPR bool has_emphasis() const noexcept {
     return static_cast<uint8_t>(ems) != 0;
   }
-  FMT_CONSTEXPR detail::color_type get_foreground() const FMT_NOEXCEPT {
+  FMT_CONSTEXPR detail::color_type get_foreground() const noexcept {
     FMT_ASSERT(has_foreground(), "no foreground specified for this style");
     return foreground_color;
   }
-  FMT_CONSTEXPR detail::color_type get_background() const FMT_NOEXCEPT {
+  FMT_CONSTEXPR detail::color_type get_background() const noexcept {
     FMT_ASSERT(has_background(), "no background specified for this style");
     return background_color;
   }
-  FMT_CONSTEXPR emphasis get_emphasis() const FMT_NOEXCEPT {
+  FMT_CONSTEXPR emphasis get_emphasis() const noexcept {
     FMT_ASSERT(has_emphasis(), "no emphasis specified for this style");
     return ems;
   }
 
  private:
   FMT_CONSTEXPR text_style(bool is_foreground,
-                           detail::color_type text_color) FMT_NOEXCEPT
-      : set_foreground_color(),
-        set_background_color(),
-        ems() {
+                           detail::color_type text_color) noexcept
+      : set_foreground_color(), set_background_color(), ems() {
     if (is_foreground) {
       foreground_color = text_color;
       set_foreground_color = true;
@@ -320,36 +298,9 @@ class text_style {
     }
   }
 
-  // DEPRECATED!
-  FMT_CONSTEXPR text_style& and_assign(const text_style& rhs) {
-    if (!set_foreground_color) {
-      set_foreground_color = rhs.set_foreground_color;
-      foreground_color = rhs.foreground_color;
-    } else if (rhs.set_foreground_color) {
-      if (!foreground_color.is_rgb || !rhs.foreground_color.is_rgb)
-        FMT_THROW(format_error("can't AND a terminal color"));
-      foreground_color.value.rgb_color &= rhs.foreground_color.value.rgb_color;
-    }
+  friend FMT_CONSTEXPR text_style fg(detail::color_type foreground) noexcept;
 
-    if (!set_background_color) {
-      set_background_color = rhs.set_background_color;
-      background_color = rhs.background_color;
-    } else if (rhs.set_background_color) {
-      if (!background_color.is_rgb || !rhs.background_color.is_rgb)
-        FMT_THROW(format_error("can't AND a terminal color"));
-      background_color.value.rgb_color &= rhs.background_color.value.rgb_color;
-    }
-
-    ems = static_cast<emphasis>(static_cast<uint8_t>(ems) &
-                                static_cast<uint8_t>(rhs.ems));
-    return *this;
-  }
-
-  friend FMT_CONSTEXPR_DECL text_style fg(detail::color_type foreground)
-      FMT_NOEXCEPT;
-
-  friend FMT_CONSTEXPR_DECL text_style bg(detail::color_type background)
-      FMT_NOEXCEPT;
+  friend FMT_CONSTEXPR text_style bg(detail::color_type background) noexcept;
 
   detail::color_type foreground_color;
   detail::color_type background_color;
@@ -359,17 +310,16 @@ class text_style {
 };
 
 /** Creates a text style from the foreground (text) color. */
-FMT_CONSTEXPR inline text_style fg(detail::color_type foreground) FMT_NOEXCEPT {
+FMT_CONSTEXPR inline text_style fg(detail::color_type foreground) noexcept {
   return text_style(true, foreground);
 }
 
 /** Creates a text style from the background color. */
-FMT_CONSTEXPR inline text_style bg(detail::color_type background) FMT_NOEXCEPT {
+FMT_CONSTEXPR inline text_style bg(detail::color_type background) noexcept {
   return text_style(false, background);
 }
 
-FMT_CONSTEXPR inline text_style operator|(emphasis lhs,
-                                          emphasis rhs) FMT_NOEXCEPT {
+FMT_CONSTEXPR inline text_style operator|(emphasis lhs, emphasis rhs) noexcept {
   return text_style(lhs) | rhs;
 }
 
@@ -377,7 +327,7 @@ FMT_BEGIN_DETAIL_NAMESPACE
 
 template <typename Char> struct ansi_color_escape {
   FMT_CONSTEXPR ansi_color_escape(detail::color_type text_color,
-                                  const char* esc) FMT_NOEXCEPT {
+                                  const char* esc) noexcept {
     // If we have a terminal color, we need to output another escape code
     // sequence.
     if (!text_color.is_rgb) {
@@ -412,7 +362,7 @@ template <typename Char> struct ansi_color_escape {
     to_esc(color.b, buffer + 15, 'm');
     buffer[19] = static_cast<Char>(0);
   }
-  FMT_CONSTEXPR ansi_color_escape(emphasis em) FMT_NOEXCEPT {
+  FMT_CONSTEXPR ansi_color_escape(emphasis em) noexcept {
     uint8_t em_codes[num_emphases] = {};
     if (has_emphasis(em, emphasis::bold)) em_codes[0] = 1;
     if (has_emphasis(em, emphasis::faint)) em_codes[1] = 2;
@@ -433,10 +383,10 @@ template <typename Char> struct ansi_color_escape {
     }
     buffer[index++] = static_cast<Char>(0);
   }
-  FMT_CONSTEXPR operator const Char*() const FMT_NOEXCEPT { return buffer; }
+  FMT_CONSTEXPR operator const Char*() const noexcept { return buffer; }
 
-  FMT_CONSTEXPR const Char* begin() const FMT_NOEXCEPT { return buffer; }
-  FMT_CONSTEXPR_CHAR_TRAITS const Char* end() const FMT_NOEXCEPT {
+  FMT_CONSTEXPR const Char* begin() const noexcept { return buffer; }
+  FMT_CONSTEXPR_CHAR_TRAITS const Char* end() const noexcept {
     return buffer + std::char_traits<Char>::length(buffer);
   }
 
@@ -445,59 +395,64 @@ template <typename Char> struct ansi_color_escape {
   Char buffer[7u + 3u * num_emphases + 1u];
 
   static FMT_CONSTEXPR void to_esc(uint8_t c, Char* out,
-                                   char delimiter) FMT_NOEXCEPT {
+                                   char delimiter) noexcept {
     out[0] = static_cast<Char>('0' + c / 100);
     out[1] = static_cast<Char>('0' + c / 10 % 10);
     out[2] = static_cast<Char>('0' + c % 10);
     out[3] = static_cast<Char>(delimiter);
   }
-  static FMT_CONSTEXPR bool has_emphasis(emphasis em,
-                                         emphasis mask) FMT_NOEXCEPT {
+  static FMT_CONSTEXPR bool has_emphasis(emphasis em, emphasis mask) noexcept {
     return static_cast<uint8_t>(em) & static_cast<uint8_t>(mask);
   }
 };
 
 template <typename Char>
 FMT_CONSTEXPR ansi_color_escape<Char> make_foreground_color(
-    detail::color_type foreground) FMT_NOEXCEPT {
+    detail::color_type foreground) noexcept {
   return ansi_color_escape<Char>(foreground, "\x1b[38;2;");
 }
 
 template <typename Char>
 FMT_CONSTEXPR ansi_color_escape<Char> make_background_color(
-    detail::color_type background) FMT_NOEXCEPT {
+    detail::color_type background) noexcept {
   return ansi_color_escape<Char>(background, "\x1b[48;2;");
 }
 
 template <typename Char>
-FMT_CONSTEXPR ansi_color_escape<Char> make_emphasis(emphasis em) FMT_NOEXCEPT {
+FMT_CONSTEXPR ansi_color_escape<Char> make_emphasis(emphasis em) noexcept {
   return ansi_color_escape<Char>(em);
 }
 
-template <typename Char>
-inline void fputs(const Char* chars, FILE* stream) FMT_NOEXCEPT {
-  std::fputs(chars, stream);
+template <typename Char> inline void fputs(const Char* chars, FILE* stream) {
+  int result = std::fputs(chars, stream);
+  if (result < 0)
+    FMT_THROW(system_error(errno, FMT_STRING("cannot write to file")));
 }
 
-template <>
-inline void fputs<wchar_t>(const wchar_t* chars, FILE* stream) FMT_NOEXCEPT {
-  std::fputws(chars, stream);
+template <> inline void fputs<wchar_t>(const wchar_t* chars, FILE* stream) {
+  int result = std::fputws(chars, stream);
+  if (result < 0)
+    FMT_THROW(system_error(errno, FMT_STRING("cannot write to file")));
 }
 
-template <typename Char> inline void reset_color(FILE* stream) FMT_NOEXCEPT {
+template <typename Char> inline void reset_color(FILE* stream) {
   fputs("\x1b[0m", stream);
 }
 
-template <> inline void reset_color<wchar_t>(FILE* stream) FMT_NOEXCEPT {
+template <> inline void reset_color<wchar_t>(FILE* stream) {
   fputs(L"\x1b[0m", stream);
 }
 
-template <typename Char>
-inline void reset_color(buffer<Char>& buffer) FMT_NOEXCEPT {
+template <typename Char> inline void reset_color(buffer<Char>& buffer) {
   auto reset_color = string_view("\x1b[0m");
   buffer.append(reset_color.begin(), reset_color.end());
 }
 
+template <typename T> struct styled_arg {
+  const T& value;
+  text_style style;
+};
+
 template <typename Char>
 void vformat_to(buffer<Char>& buf, const text_style& ts,
                 basic_string_view<Char> format_str,
@@ -528,9 +483,13 @@ template <typename S, typename Char = char_t<S>>
 void vprint(std::FILE* f, const text_style& ts, const S& format,
             basic_format_args<buffer_context<type_identity_t<Char>>> args) {
   basic_memory_buffer<Char> buf;
-  detail::vformat_to(buf, ts, to_string_view(format), args);
-  buf.push_back(Char(0));
-  detail::fputs(buf.data(), f);
+  detail::vformat_to(buf, ts, detail::to_string_view(format), args);
+  if (detail::is_utf8()) {
+    detail::print(f, basic_string_view<Char>(buf.begin(), buf.size()));
+  } else {
+    buf.push_back(Char(0));
+    detail::fputs(buf.data(), f);
+  }
 }
 
 /**
@@ -549,7 +508,7 @@ template <typename S, typename... Args,
 void print(std::FILE* f, const text_style& ts, const S& format_str,
            const Args&... args) {
   vprint(f, ts, format_str,
-         fmt::make_args_checked<Args...>(format_str, args...));
+         fmt::make_format_args<buffer_context<char_t<S>>>(args...));
 }
 
 /**
@@ -574,7 +533,7 @@ inline std::basic_string<Char> vformat(
     const text_style& ts, const S& format_str,
     basic_format_args<buffer_context<type_identity_t<Char>>> args) {
   basic_memory_buffer<Char> buf;
-  detail::vformat_to(buf, ts, to_string_view(format_str), args);
+  detail::vformat_to(buf, ts, detail::to_string_view(format_str), args);
   return fmt::to_string(buf);
 }
 
@@ -593,8 +552,8 @@ inline std::basic_string<Char> vformat(
 template <typename S, typename... Args, typename Char = char_t<S>>
 inline std::basic_string<Char> format(const text_style& ts, const S& format_str,
                                       const Args&... args) {
-  return fmt::vformat(ts, to_string_view(format_str),
-                      fmt::make_args_checked<Args...>(format_str, args...));
+  return fmt::vformat(ts, detail::to_string_view(format_str),
+                      fmt::make_format_args<buffer_context<Char>>(args...));
 }
 
 /**
@@ -628,8 +587,62 @@ template <typename OutputIt, typename S, typename... Args,
 inline auto format_to(OutputIt out, const text_style& ts, const S& format_str,
                       Args&&... args) ->
     typename std::enable_if<enable, OutputIt>::type {
-  return vformat_to(out, ts, to_string_view(format_str),
-                    fmt::make_args_checked<Args...>(format_str, args...));
+  return vformat_to(out, ts, detail::to_string_view(format_str),
+                    fmt::make_format_args<buffer_context<char_t<S>>>(args...));
+}
+
+template <typename T, typename Char>
+struct formatter<detail::styled_arg<T>, Char> : formatter<T, Char> {
+  template <typename FormatContext>
+  auto format(const detail::styled_arg<T>& arg, FormatContext& ctx) const
+      -> decltype(ctx.out()) {
+    const auto& ts = arg.style;
+    const auto& value = arg.value;
+    auto out = ctx.out();
+
+    bool has_style = false;
+    if (ts.has_emphasis()) {
+      has_style = true;
+      auto emphasis = detail::make_emphasis<Char>(ts.get_emphasis());
+      out = std::copy(emphasis.begin(), emphasis.end(), out);
+    }
+    if (ts.has_foreground()) {
+      has_style = true;
+      auto foreground =
+          detail::make_foreground_color<Char>(ts.get_foreground());
+      out = std::copy(foreground.begin(), foreground.end(), out);
+    }
+    if (ts.has_background()) {
+      has_style = true;
+      auto background =
+          detail::make_background_color<Char>(ts.get_background());
+      out = std::copy(background.begin(), background.end(), out);
+    }
+    out = formatter<T, Char>::format(value, ctx);
+    if (has_style) {
+      auto reset_color = string_view("\x1b[0m");
+      out = std::copy(reset_color.begin(), reset_color.end(), out);
+    }
+    return out;
+  }
+};
+
+/**
+  \rst
+  Returns an argument that will be formatted using ANSI escape sequences,
+  to be used in a formatting function.
+
+  **Example**::
+
+    fmt::print("Elapsed time: {0:.2f} seconds",
+               fmt::styled(1.23, fmt::fg(fmt::color::green) |
+                                 fmt::bg(fmt::color::blue)));
+  \endrst
+ */
+template <typename T>
+FMT_CONSTEXPR auto styled(const T& value, text_style ts)
+    -> detail::styled_arg<remove_cvref_t<T>> {
+  return detail::styled_arg<remove_cvref_t<T>>{value, ts};
 }
 
 FMT_MODULE_EXPORT_END
diff --git a/src/fmt/compile.h b/src/fmt/compile.h
index 1dba3ddb52..933668c41c 100644
--- a/src/fmt/compile.h
+++ b/src/fmt/compile.h
@@ -13,48 +13,9 @@
 FMT_BEGIN_NAMESPACE
 namespace detail {
 
-// An output iterator that counts the number of objects written to it and
-// discards them.
-class counting_iterator {
- private:
-  size_t count_;
-
- public:
-  using iterator_category = std::output_iterator_tag;
-  using difference_type = std::ptrdiff_t;
-  using pointer = void;
-  using reference = void;
-  using _Unchecked_type = counting_iterator;  // Mark iterator as checked.
-
-  struct value_type {
-    template <typename T> void operator=(const T&) {}
-  };
-
-  counting_iterator() : count_(0) {}
-
-  size_t count() const { return count_; }
-
-  counting_iterator& operator++() {
-    ++count_;
-    return *this;
-  }
-  counting_iterator operator++(int) {
-    auto it = *this;
-    ++*this;
-    return it;
-  }
-
-  friend counting_iterator operator+(counting_iterator it, difference_type n) {
-    it.count_ += static_cast<size_t>(n);
-    return it;
-  }
-
-  value_type operator*() const { return {}; }
-};
-
 template <typename Char, typename InputIt>
-inline counting_iterator copy_str(InputIt begin, InputIt end,
-                                  counting_iterator it) {
+FMT_CONSTEXPR inline counting_iterator copy_str(InputIt begin, InputIt end,
+                                                counting_iterator it) {
   return it + (end - begin);
 }
 
@@ -75,8 +36,7 @@ template <typename OutputIt> class truncating_iterator_base {
   using difference_type = std::ptrdiff_t;
   using pointer = void;
   using reference = void;
-  using _Unchecked_type =
-      truncating_iterator_base;  // Mark iterator as checked.
+  FMT_UNCHECKED_ITERATOR(truncating_iterator_base);
 
   OutputIt base() const { return out_; }
   size_t count() const { return count_; }
@@ -163,12 +123,12 @@ struct is_compiled_string : std::is_base_of<compiled_string, S> {};
 #  define FMT_COMPILE(s) FMT_STRING(s)
 #endif
 
-#if FMT_USE_NONTYPE_TEMPLATE_PARAMETERS
+#if FMT_USE_NONTYPE_TEMPLATE_ARGS
 template <typename Char, size_t N,
           fmt::detail_exported::fixed_string<Char, N> Str>
 struct udl_compiled_string : compiled_string {
   using char_type = Char;
-  constexpr operator basic_string_view<char_type>() const {
+  explicit constexpr operator basic_string_view<char_type>() const {
     return {Str.data, N - 1};
   }
 };
@@ -377,10 +337,11 @@ template <typename T, typename Char>
 constexpr parse_specs_result<T, Char> parse_specs(basic_string_view<Char> str,
                                                   size_t pos, int next_arg_id) {
   str.remove_prefix(pos);
-  auto ctx = basic_format_parse_context<Char>(str, {}, next_arg_id);
+  auto ctx = compile_parse_context<Char>(str, max_value<int>(), nullptr, {},
+                                         next_arg_id);
   auto f = formatter<T, Char>();
   auto end = f.parse(ctx);
-  return {f, pos + fmt::detail::to_unsigned(end - str.data()) + 1,
+  return {f, pos + fmt::detail::to_unsigned(end - str.data()),
           next_arg_id == 0 ? manual_indexing_id : ctx.next_arg_id()};
 }
 
@@ -436,13 +397,20 @@ constexpr auto parse_replacement_field_then_tail(S format_str) {
     return parse_tail<Args, END_POS + 1, NEXT_ID>(
         field<char_type, typename field_type<T>::type, ARG_INDEX>(),
         format_str);
-  } else if constexpr (c == ':') {
+  } else if constexpr (c != ':') {
+    FMT_THROW(format_error("expected ':'"));
+  } else {
     constexpr auto result = parse_specs<typename field_type<T>::type>(
         str, END_POS + 1, NEXT_ID == manual_indexing_id ? 0 : NEXT_ID);
-    return parse_tail<Args, result.end, result.next_arg_id>(
-        spec_field<char_type, typename field_type<T>::type, ARG_INDEX>{
-            result.fmt},
-        format_str);
+    if constexpr (result.end >= str.size() || str[result.end] != '}') {
+      FMT_THROW(format_error("expected '}'"));
+      return 0;
+    } else {
+      return parse_tail<Args, result.end + 1, result.next_arg_id>(
+          spec_field<char_type, typename field_type<T>::type, ARG_INDEX>{
+              result.fmt},
+          format_str);
+    }
   }
 }
 
@@ -573,10 +541,11 @@ FMT_INLINE std::basic_string<typename S::char_type> format(const S&,
   constexpr auto compiled = detail::compile<Args...>(S());
   if constexpr (std::is_same<remove_cvref_t<decltype(compiled)>,
                              detail::unknown_format>()) {
-    return format(static_cast<basic_string_view<typename S::char_type>>(S()),
-                  std::forward<Args>(args)...);
+    return fmt::format(
+        static_cast<basic_string_view<typename S::char_type>>(S()),
+        std::forward<Args>(args)...);
   } else {
-    return format(compiled, std::forward<Args>(args)...);
+    return fmt::format(compiled, std::forward<Args>(args)...);
   }
 }
 
@@ -586,11 +555,11 @@ FMT_CONSTEXPR OutputIt format_to(OutputIt out, const S&, Args&&... args) {
   constexpr auto compiled = detail::compile<Args...>(S());
   if constexpr (std::is_same<remove_cvref_t<decltype(compiled)>,
                              detail::unknown_format>()) {
-    return format_to(out,
-                     static_cast<basic_string_view<typename S::char_type>>(S()),
-                     std::forward<Args>(args)...);
+    return fmt::format_to(
+        out, static_cast<basic_string_view<typename S::char_type>>(S()),
+        std::forward<Args>(args)...);
   } else {
-    return format_to(out, compiled, std::forward<Args>(args)...);
+    return fmt::format_to(out, compiled, std::forward<Args>(args)...);
   }
 }
 #endif
@@ -599,22 +568,24 @@ template <typename OutputIt, typename S, typename... Args,
           FMT_ENABLE_IF(detail::is_compiled_string<S>::value)>
 format_to_n_result<OutputIt> format_to_n(OutputIt out, size_t n,
                                          const S& format_str, Args&&... args) {
-  auto it = format_to(detail::truncating_iterator<OutputIt>(out, n), format_str,
-                      std::forward<Args>(args)...);
+  auto it = fmt::format_to(detail::truncating_iterator<OutputIt>(out, n),
+                           format_str, std::forward<Args>(args)...);
   return {it.base(), it.count()};
 }
 
 template <typename S, typename... Args,
           FMT_ENABLE_IF(detail::is_compiled_string<S>::value)>
-size_t formatted_size(const S& format_str, const Args&... args) {
-  return format_to(detail::counting_iterator(), format_str, args...).count();
+FMT_CONSTEXPR20 size_t formatted_size(const S& format_str,
+                                      const Args&... args) {
+  return fmt::format_to(detail::counting_iterator(), format_str, args...)
+      .count();
 }
 
 template <typename S, typename... Args,
           FMT_ENABLE_IF(detail::is_compiled_string<S>::value)>
 void print(std::FILE* f, const S& format_str, const Args&... args) {
   memory_buffer buffer;
-  format_to(std::back_inserter(buffer), format_str, args...);
+  fmt::format_to(std::back_inserter(buffer), format_str, args...);
   detail::print(f, {buffer.data(), buffer.size()});
 }
 
@@ -624,14 +595,12 @@ void print(const S& format_str, const Args&... args) {
   print(stdout, format_str, args...);
 }
 
-#if FMT_USE_NONTYPE_TEMPLATE_PARAMETERS
+#if FMT_USE_NONTYPE_TEMPLATE_ARGS
 inline namespace literals {
-template <detail_exported::fixed_string Str>
-constexpr detail::udl_compiled_string<
-    remove_cvref_t<decltype(Str.data[0])>,
-    sizeof(Str.data) / sizeof(decltype(Str.data[0])), Str>
-operator""_cf() {
-  return {};
+template <detail_exported::fixed_string Str> constexpr auto operator""_cf() {
+  using char_t = remove_cvref_t<decltype(Str.data[0])>;
+  return detail::udl_compiled_string<char_t, sizeof(Str.data) / sizeof(char_t),
+                                     Str>();
 }
 }  // namespace literals
 #endif
diff --git a/src/fmt/core.h b/src/fmt/core.h
index 2fafa777ba..0634f94412 100644
--- a/src/fmt/core.h
+++ b/src/fmt/core.h
@@ -10,14 +10,14 @@
 
 #include <cstddef>  // std::byte
 #include <cstdio>   // std::FILE
-#include <cstring>
+#include <cstring>  // std::strlen
 #include <iterator>
 #include <limits>
 #include <string>
 #include <type_traits>
 
 // The fmt library version in the form major * 10000 + minor * 100 + patch.
-#define FMT_VERSION 80101
+#define FMT_VERSION 90100
 
 #if defined(__clang__) && !defined(__ibmxl__)
 #  define FMT_CLANG_VERSION (__clang_major__ * 100 + __clang_minor__)
@@ -49,29 +49,29 @@
 #  define FMT_ICC_VERSION 0
 #endif
 
-#ifdef __NVCC__
-#  define FMT_NVCC __NVCC__
-#else
-#  define FMT_NVCC 0
-#endif
-
 #ifdef _MSC_VER
-#  define FMT_MSC_VER _MSC_VER
+#  define FMT_MSC_VERSION _MSC_VER
 #  define FMT_MSC_WARNING(...) __pragma(warning(__VA_ARGS__))
 #else
-#  define FMT_MSC_VER 0
+#  define FMT_MSC_VERSION 0
 #  define FMT_MSC_WARNING(...)
 #endif
 
+#ifdef _MSVC_LANG
+#  define FMT_CPLUSPLUS _MSVC_LANG
+#else
+#  define FMT_CPLUSPLUS __cplusplus
+#endif
+
 #ifdef __has_feature
 #  define FMT_HAS_FEATURE(x) __has_feature(x)
 #else
 #  define FMT_HAS_FEATURE(x) 0
 #endif
 
-#if defined(__has_include) &&                             \
-    (!defined(__INTELLISENSE__) || FMT_MSC_VER > 1900) && \
-    (!FMT_ICC_VERSION || FMT_ICC_VERSION >= 1600)
+#if (defined(__has_include) || FMT_ICC_VERSION >= 1600 || \
+     FMT_MSC_VERSION > 1900) &&                           \
+    !defined(__INTELLISENSE__)
 #  define FMT_HAS_INCLUDE(x) __has_include(x)
 #else
 #  define FMT_HAS_INCLUDE(x) 0
@@ -83,12 +83,6 @@
 #  define FMT_HAS_CPP_ATTRIBUTE(x) 0
 #endif
 
-#ifdef _MSVC_LANG
-#  define FMT_CPLUSPLUS _MSVC_LANG
-#else
-#  define FMT_CPLUSPLUS __cplusplus
-#endif
-
 #define FMT_HAS_CPP14_ATTRIBUTE(attribute) \
   (FMT_CPLUSPLUS >= 201402L && FMT_HAS_CPP_ATTRIBUTE(attribute))
 
@@ -98,37 +92,38 @@
 // Check if relaxed C++14 constexpr is supported.
 // GCC doesn't allow throw in constexpr until version 6 (bug 67371).
 #ifndef FMT_USE_CONSTEXPR
-#  define FMT_USE_CONSTEXPR                                           \
-    (FMT_HAS_FEATURE(cxx_relaxed_constexpr) || FMT_MSC_VER >= 1912 || \
-     (FMT_GCC_VERSION >= 600 && __cplusplus >= 201402L)) &&           \
-        !FMT_NVCC && !FMT_ICC_VERSION
+#  if (FMT_HAS_FEATURE(cxx_relaxed_constexpr) || FMT_MSC_VERSION >= 1912 || \
+       (FMT_GCC_VERSION >= 600 && FMT_CPLUSPLUS >= 201402L)) &&             \
+      !FMT_ICC_VERSION && !defined(__NVCC__)
+#    define FMT_USE_CONSTEXPR 1
+#  else
+#    define FMT_USE_CONSTEXPR 0
+#  endif
 #endif
 #if FMT_USE_CONSTEXPR
 #  define FMT_CONSTEXPR constexpr
-#  define FMT_CONSTEXPR_DECL constexpr
 #else
 #  define FMT_CONSTEXPR
-#  define FMT_CONSTEXPR_DECL
 #endif
 
-#if ((__cplusplus >= 202002L) &&                              \
+#if ((FMT_CPLUSPLUS >= 202002L) &&                            \
      (!defined(_GLIBCXX_RELEASE) || _GLIBCXX_RELEASE > 9)) || \
-    (__cplusplus >= 201709L && FMT_GCC_VERSION >= 1002)
+    (FMT_CPLUSPLUS >= 201709L && FMT_GCC_VERSION >= 1002)
 #  define FMT_CONSTEXPR20 constexpr
 #else
 #  define FMT_CONSTEXPR20
 #endif
 
-// Check if constexpr std::char_traits<>::compare,length is supported.
+// Check if constexpr std::char_traits<>::{compare,length} are supported.
 #if defined(__GLIBCXX__)
-#  if __cplusplus >= 201703L && defined(_GLIBCXX_RELEASE) && \
+#  if FMT_CPLUSPLUS >= 201703L && defined(_GLIBCXX_RELEASE) && \
       _GLIBCXX_RELEASE >= 7  // GCC 7+ libstdc++ has _GLIBCXX_RELEASE.
 #    define FMT_CONSTEXPR_CHAR_TRAITS constexpr
 #  endif
-#elif defined(_LIBCPP_VERSION) && __cplusplus >= 201703L && \
+#elif defined(_LIBCPP_VERSION) && FMT_CPLUSPLUS >= 201703L && \
     _LIBCPP_VERSION >= 4000
 #  define FMT_CONSTEXPR_CHAR_TRAITS constexpr
-#elif FMT_MSC_VER >= 1914 && _MSVC_LANG >= 201703L
+#elif FMT_MSC_VERSION >= 1914 && FMT_CPLUSPLUS >= 201703L
 #  define FMT_CONSTEXPR_CHAR_TRAITS constexpr
 #endif
 #ifndef FMT_CONSTEXPR_CHAR_TRAITS
@@ -138,57 +133,43 @@
 // Check if exceptions are disabled.
 #ifndef FMT_EXCEPTIONS
 #  if (defined(__GNUC__) && !defined(__EXCEPTIONS)) || \
-      FMT_MSC_VER && !_HAS_EXCEPTIONS
+      (FMT_MSC_VERSION && !_HAS_EXCEPTIONS)
 #    define FMT_EXCEPTIONS 0
 #  else
 #    define FMT_EXCEPTIONS 1
 #  endif
 #endif
 
-// Define FMT_USE_NOEXCEPT to make fmt use noexcept (C++11 feature).
-#ifndef FMT_USE_NOEXCEPT
-#  define FMT_USE_NOEXCEPT 0
-#endif
-
-#if FMT_USE_NOEXCEPT || FMT_HAS_FEATURE(cxx_noexcept) || \
-    FMT_GCC_VERSION >= 408 || FMT_MSC_VER >= 1900
-#  define FMT_DETECTED_NOEXCEPT noexcept
-#  define FMT_HAS_CXX11_NOEXCEPT 1
-#else
-#  define FMT_DETECTED_NOEXCEPT throw()
-#  define FMT_HAS_CXX11_NOEXCEPT 0
-#endif
-
-#ifndef FMT_NOEXCEPT
-#  if FMT_EXCEPTIONS || FMT_HAS_CXX11_NOEXCEPT
-#    define FMT_NOEXCEPT FMT_DETECTED_NOEXCEPT
+#ifndef FMT_DEPRECATED
+#  if FMT_HAS_CPP14_ATTRIBUTE(deprecated) || FMT_MSC_VERSION >= 1900
+#    define FMT_DEPRECATED [[deprecated]]
 #  else
-#    define FMT_NOEXCEPT
+#    if (defined(__GNUC__) && !defined(__LCC__)) || defined(__clang__)
+#      define FMT_DEPRECATED __attribute__((deprecated))
+#    elif FMT_MSC_VERSION
+#      define FMT_DEPRECATED __declspec(deprecated)
+#    else
+#      define FMT_DEPRECATED /* deprecated */
+#    endif
 #  endif
 #endif
 
 // [[noreturn]] is disabled on MSVC and NVCC because of bogus unreachable code
 // warnings.
-#if FMT_EXCEPTIONS && FMT_HAS_CPP_ATTRIBUTE(noreturn) && !FMT_MSC_VER && \
-    !FMT_NVCC
+#if FMT_EXCEPTIONS && FMT_HAS_CPP_ATTRIBUTE(noreturn) && !FMT_MSC_VERSION && \
+    !defined(__NVCC__)
 #  define FMT_NORETURN [[noreturn]]
 #else
 #  define FMT_NORETURN
 #endif
 
-#if __cplusplus == 201103L || __cplusplus == 201402L
-#  if defined(__INTEL_COMPILER) || defined(__PGI)
-#    define FMT_FALLTHROUGH
-#  elif defined(__clang__)
-#    define FMT_FALLTHROUGH [[clang::fallthrough]]
-#  elif FMT_GCC_VERSION >= 700 && \
-      (!defined(__EDG_VERSION__) || __EDG_VERSION__ >= 520)
-#    define FMT_FALLTHROUGH [[gnu::fallthrough]]
-#  else
-#    define FMT_FALLTHROUGH
-#  endif
-#elif FMT_HAS_CPP17_ATTRIBUTE(fallthrough)
+#if FMT_HAS_CPP17_ATTRIBUTE(fallthrough)
 #  define FMT_FALLTHROUGH [[fallthrough]]
+#elif defined(__clang__)
+#  define FMT_FALLTHROUGH [[clang::fallthrough]]
+#elif FMT_GCC_VERSION >= 700 && \
+    (!defined(__EDG_VERSION__) || __EDG_VERSION__ >= 520)
+#  define FMT_FALLTHROUGH [[gnu::fallthrough]]
 #else
 #  define FMT_FALLTHROUGH
 #endif
@@ -219,22 +200,18 @@
 #  endif
 #endif
 
-#ifndef FMT_DEPRECATED
-#  if FMT_HAS_CPP14_ATTRIBUTE(deprecated) || FMT_MSC_VER >= 1900
-#    define FMT_DEPRECATED [[deprecated]]
-#  else
-#    if (defined(__GNUC__) && !defined(__LCC__)) || defined(__clang__)
-#      define FMT_DEPRECATED __attribute__((deprecated))
-#    elif FMT_MSC_VER
-#      define FMT_DEPRECATED __declspec(deprecated)
-#    else
-#      define FMT_DEPRECATED /* deprecated */
-#    endif
-#  endif
+// An inline std::forward replacement.
+#define FMT_FORWARD(...) static_cast<decltype(__VA_ARGS__)&&>(__VA_ARGS__)
+
+#ifdef _MSC_VER
+#  define FMT_UNCHECKED_ITERATOR(It) \
+    using _Unchecked_type = It  // Mark iterator as checked.
+#else
+#  define FMT_UNCHECKED_ITERATOR(It) using unchecked_type = It
 #endif
 
 // LAMMPS customization
-// use 'v8_lmp' namespace instead of 'v8' so that our
+// use 'v9_lmp' namespace instead of 'v9' so that our
 // bundled copy does not collide with linking other code
 // using system wide installations which may be using
 // a different version.
@@ -242,7 +219,7 @@
 #ifndef FMT_BEGIN_NAMESPACE
 #  define FMT_BEGIN_NAMESPACE \
     namespace fmt {           \
-    inline namespace v8_lmp {
+    inline namespace v9_lmp {
 #  define FMT_END_NAMESPACE \
     }                       \
     }
@@ -276,25 +253,24 @@
 #endif
 
 // libc++ supports string_view in pre-c++17.
-#if (FMT_HAS_INCLUDE(<string_view>) &&                       \
-     (__cplusplus > 201402L || defined(_LIBCPP_VERSION))) || \
-    (defined(_MSVC_LANG) && _MSVC_LANG > 201402L && _MSC_VER >= 1910)
+#if FMT_HAS_INCLUDE(<string_view>) && \
+    (FMT_CPLUSPLUS >= 201703L || defined(_LIBCPP_VERSION))
 #  include <string_view>
 #  define FMT_USE_STRING_VIEW
-#elif FMT_HAS_INCLUDE("experimental/string_view") && __cplusplus >= 201402L
+#elif FMT_HAS_INCLUDE("experimental/string_view") && FMT_CPLUSPLUS >= 201402L
 #  include <experimental/string_view>
 #  define FMT_USE_EXPERIMENTAL_STRING_VIEW
 #endif
 
 #ifndef FMT_UNICODE
-#  define FMT_UNICODE !FMT_MSC_VER
+#  define FMT_UNICODE !FMT_MSC_VERSION
 #endif
 
 #ifndef FMT_CONSTEVAL
-#  if ((FMT_GCC_VERSION >= 1000 || FMT_CLANG_VERSION >= 1101) &&      \
-       __cplusplus > 201703L && !defined(__apple_build_version__)) || \
-      (defined(__cpp_consteval) &&                                    \
-       (!FMT_MSC_VER || _MSC_FULL_VER >= 193030704))
+#  if ((FMT_GCC_VERSION >= 1000 || FMT_CLANG_VERSION >= 1101) &&         \
+       FMT_CPLUSPLUS >= 202002L && !defined(__apple_build_version__)) || \
+      (defined(__cpp_consteval) &&                                       \
+       (!FMT_MSC_VERSION || _MSC_FULL_VER >= 193030704))
 // consteval is broken in MSVC before VS2022 and Apple clang 13.
 #    define FMT_CONSTEVAL consteval
 #    define FMT_HAS_CONSTEVAL
@@ -303,21 +279,21 @@
 #  endif
 #endif
 
-#ifndef FMT_USE_NONTYPE_TEMPLATE_PARAMETERS
-#  if defined(__cpp_nontype_template_args) &&                \
-      ((FMT_GCC_VERSION >= 903 && __cplusplus >= 201709L) || \
-       __cpp_nontype_template_args >= 201911L)
-#    define FMT_USE_NONTYPE_TEMPLATE_PARAMETERS 1
+#ifndef FMT_USE_NONTYPE_TEMPLATE_ARGS
+#  if defined(__cpp_nontype_template_args) &&                  \
+      ((FMT_GCC_VERSION >= 903 && FMT_CPLUSPLUS >= 201709L) || \
+       __cpp_nontype_template_args >= 201911L) &&              \
+      !defined(__NVCOMPILER)
+#    define FMT_USE_NONTYPE_TEMPLATE_ARGS 1
 #  else
-#    define FMT_USE_NONTYPE_TEMPLATE_PARAMETERS 0
+#    define FMT_USE_NONTYPE_TEMPLATE_ARGS 0
 #  endif
 #endif
 
 // Enable minimal optimizations for more compact code in debug mode.
+// LAMMPS customization: exclude __NVCC__ in addition to __NVCOMPILER for nvcc from CUDA toolkit
 FMT_GCC_PRAGMA("GCC push_options")
-// LAMMPS CUSTOMIZATION: suppress warning about pragma with KOKKOS
-#if !defined(__OPTIMIZE__) && !defined(LMP_KOKKOS)
-// END LAMMPS CUSTOMIZATION
+#if !defined(__OPTIMIZE__) && !defined(__NVCOMPILER) && !defined(__NVCC__)
 FMT_GCC_PRAGMA("GCC optimize(\"Og\")")
 #endif
 
@@ -338,6 +314,20 @@ template <typename T>
 using remove_cvref_t = typename std::remove_cv<remove_reference_t<T>>::type;
 template <typename T> struct type_identity { using type = T; };
 template <typename T> using type_identity_t = typename type_identity<T>::type;
+template <typename T>
+using underlying_t = typename std::underlying_type<T>::type;
+
+template <typename...> struct disjunction : std::false_type {};
+template <typename P> struct disjunction<P> : P {};
+template <typename P1, typename... Pn>
+struct disjunction<P1, Pn...>
+    : conditional_t<bool(P1::value), P1, disjunction<Pn...>> {};
+
+template <typename...> struct conjunction : std::true_type {};
+template <typename P> struct conjunction<P> : P {};
+template <typename P1, typename... Pn>
+struct conjunction<P1, Pn...>
+    : conditional_t<bool(P1::value), conjunction<Pn...>, P1> {};
 
 struct monostate {
   constexpr monostate() {}
@@ -354,13 +344,13 @@ struct monostate {
 
 FMT_BEGIN_DETAIL_NAMESPACE
 
-// Suppress "unused variable" warnings with the method described in
+// Suppresses "unused variable" warnings with the method described in
 // https://herbsutter.com/2009/10/18/mailbag-shutting-up-compiler-warnings/.
 // (void)var does not work on many Intel compilers.
 template <typename... T> FMT_CONSTEXPR void ignore_unused(const T&...) {}
 
-constexpr FMT_INLINE auto is_constant_evaluated(bool default_value = false)
-    FMT_NOEXCEPT -> bool {
+constexpr FMT_INLINE auto is_constant_evaluated(
+    bool default_value = false) noexcept -> bool {
 #ifdef __cpp_lib_is_constant_evaluated
   ignore_unused(default_value);
   return std::is_constant_evaluated();
@@ -369,7 +359,7 @@ constexpr FMT_INLINE auto is_constant_evaluated(bool default_value = false)
 #endif
 }
 
-// A function to suppress "conditional expression is constant" warnings.
+// Suppresses "conditional expression is constant" warnings.
 template <typename T> constexpr FMT_INLINE auto const_check(T value) -> T {
   return value;
 }
@@ -379,7 +369,7 @@ FMT_NORETURN FMT_API void assert_fail(const char* file, int line,
 
 #ifndef FMT_ASSERT
 #  ifdef NDEBUG
-// FMT_ASSERT is not empty to avoid -Werror=empty-body.
+// FMT_ASSERT is not empty to avoid -Wempty-body.
 #    define FMT_ASSERT(condition, message) \
       ::fmt::detail::ignore_unused((condition), (message))
 #  else
@@ -390,12 +380,6 @@ FMT_NORETURN FMT_API void assert_fail(const char* file, int line,
 #  endif
 #endif
 
-#ifdef __cpp_lib_byte
-using byte = std::byte;
-#else
-enum class byte : unsigned char {};
-#endif
-
 #if defined(FMT_USE_STRING_VIEW)
 template <typename Char> using std_string_view = std::basic_string_view<Char>;
 #elif defined(FMT_USE_EXPERIMENTAL_STRING_VIEW)
@@ -407,11 +391,11 @@ template <typename T> struct std_string_view {};
 
 #ifdef FMT_USE_INT128
 // Do nothing.
-#elif defined(__SIZEOF_INT128__) && !FMT_NVCC && \
-    !(FMT_CLANG_VERSION && FMT_MSC_VER)
+#elif defined(__SIZEOF_INT128__) && !defined(__NVCC__) && \
+    !(FMT_CLANG_VERSION && FMT_MSC_VERSION)
 #  define FMT_USE_INT128 1
-using int128_t = __int128_t;
-using uint128_t = __uint128_t;
+using int128_opt = __int128_t;  // An optional native 128-bit integer.
+using uint128_opt = __uint128_t;
 template <typename T> inline auto convert_for_visit(T value) -> T {
   return value;
 }
@@ -419,29 +403,27 @@ template <typename T> inline auto convert_for_visit(T value) -> T {
 #  define FMT_USE_INT128 0
 #endif
 #if !FMT_USE_INT128
-enum class int128_t {};
-enum class uint128_t {};
+enum class int128_opt {};
+enum class uint128_opt {};
 // Reduce template instantiations.
-template <typename T> inline auto convert_for_visit(T) -> monostate {
-  return {};
-}
+template <typename T> auto convert_for_visit(T) -> monostate { return {}; }
 #endif
 
 // Casts a nonnegative integer to unsigned.
 template <typename Int>
 FMT_CONSTEXPR auto to_unsigned(Int value) ->
     typename std::make_unsigned<Int>::type {
-  // LAMMPS  CUSTOMIZATION
-  // FMT_ASSERT(value >= 0, "negative value");
-  // END LAMMPS CUSTOMIZATION
+#if 0
+  // LAMMPS customization: disable assertion to avoid bogus warnings
+  FMT_ASSERT(std::is_unsigned<Int>::value || value >= 0, "negative value");
+#endif
   return static_cast<typename std::make_unsigned<Int>::type>(value);
 }
 
 FMT_MSC_WARNING(suppress : 4566) constexpr unsigned char micro[] = "\u00B5";
 
 constexpr auto is_utf8() -> bool {
-  // Avoid buggy sign extensions in MSVC's constant evaluation mode.
-  // https://developercommunity.visualstudio.com/t/C-difference-in-behavior-for-unsigned/1233612
+  // Avoid buggy sign extensions in MSVC's constant evaluation mode (#2297).
   using uchar = unsigned char;
   return FMT_UNICODE || (sizeof(micro) == 3 && uchar(micro[0]) == 0xC2 &&
                          uchar(micro[1]) == 0xB5);
@@ -464,12 +446,11 @@ template <typename Char> class basic_string_view {
   using value_type = Char;
   using iterator = const Char*;
 
-  constexpr basic_string_view() FMT_NOEXCEPT : data_(nullptr), size_(0) {}
+  constexpr basic_string_view() noexcept : data_(nullptr), size_(0) {}
 
   /** Constructs a string reference object from a C string and a size. */
-  constexpr basic_string_view(const Char* s, size_t count) FMT_NOEXCEPT
-      : data_(s),
-        size_(count) {}
+  constexpr basic_string_view(const Char* s, size_t count) noexcept
+      : data_(s), size_(count) {}
 
   /**
     \rst
@@ -489,29 +470,28 @@ template <typename Char> class basic_string_view {
   /** Constructs a string reference from a ``std::basic_string`` object. */
   template <typename Traits, typename Alloc>
   FMT_CONSTEXPR basic_string_view(
-      const std::basic_string<Char, Traits, Alloc>& s) FMT_NOEXCEPT
-      : data_(s.data()),
-        size_(s.size()) {}
+      const std::basic_string<Char, Traits, Alloc>& s) noexcept
+      : data_(s.data()), size_(s.size()) {}
 
   template <typename S, FMT_ENABLE_IF(std::is_same<
                                       S, detail::std_string_view<Char>>::value)>
-  FMT_CONSTEXPR basic_string_view(S s) FMT_NOEXCEPT : data_(s.data()),
-                                                      size_(s.size()) {}
+  FMT_CONSTEXPR basic_string_view(S s) noexcept
+      : data_(s.data()), size_(s.size()) {}
 
   /** Returns a pointer to the string data. */
-  constexpr auto data() const FMT_NOEXCEPT -> const Char* { return data_; }
+  constexpr auto data() const noexcept -> const Char* { return data_; }
 
   /** Returns the string size. */
-  constexpr auto size() const FMT_NOEXCEPT -> size_t { return size_; }
+  constexpr auto size() const noexcept -> size_t { return size_; }
 
-  constexpr auto begin() const FMT_NOEXCEPT -> iterator { return data_; }
-  constexpr auto end() const FMT_NOEXCEPT -> iterator { return data_ + size_; }
+  constexpr auto begin() const noexcept -> iterator { return data_; }
+  constexpr auto end() const noexcept -> iterator { return data_ + size_; }
 
-  constexpr auto operator[](size_t pos) const FMT_NOEXCEPT -> const Char& {
+  constexpr auto operator[](size_t pos) const noexcept -> const Char& {
     return data_[pos];
   }
 
-  FMT_CONSTEXPR void remove_prefix(size_t n) FMT_NOEXCEPT {
+  FMT_CONSTEXPR void remove_prefix(size_t n) noexcept {
     data_ += n;
     size_ -= n;
   }
@@ -553,6 +533,14 @@ using string_view = basic_string_view<char>;
 template <typename T> struct is_char : std::false_type {};
 template <> struct is_char<char> : std::true_type {};
 
+FMT_BEGIN_DETAIL_NAMESPACE
+
+// A base class for compile-time strings.
+struct compile_string {};
+
+template <typename S>
+struct is_compile_string : std::is_base_of<compile_string, S> {};
+
 // Returns a string view of `s`.
 template <typename Char, FMT_ENABLE_IF(is_char<Char>::value)>
 FMT_INLINE auto to_string_view(const Char* s) -> basic_string_view<Char> {
@@ -569,33 +557,21 @@ constexpr auto to_string_view(basic_string_view<Char> s)
   return s;
 }
 template <typename Char,
-          FMT_ENABLE_IF(!std::is_empty<detail::std_string_view<Char>>::value)>
-inline auto to_string_view(detail::std_string_view<Char> s)
-    -> basic_string_view<Char> {
+          FMT_ENABLE_IF(!std::is_empty<std_string_view<Char>>::value)>
+inline auto to_string_view(std_string_view<Char> s) -> basic_string_view<Char> {
   return s;
 }
-
-// A base class for compile-time strings. It is defined in the fmt namespace to
-// make formatting functions visible via ADL, e.g. format(FMT_STRING("{}"), 42).
-struct compile_string {};
-
-template <typename S>
-struct is_compile_string : std::is_base_of<compile_string, S> {};
-
 template <typename S, FMT_ENABLE_IF(is_compile_string<S>::value)>
 constexpr auto to_string_view(const S& s)
     -> basic_string_view<typename S::char_type> {
   return basic_string_view<typename S::char_type>(s);
 }
-
-FMT_BEGIN_DETAIL_NAMESPACE
-
 void to_string_view(...);
-using fmt::to_string_view;
 
 // Specifies whether S is a string type convertible to fmt::basic_string_view.
 // It should be a constexpr function but MSVC 2017 fails to compile it in
 // enable_if and MSVC 2015 fails to compile it as an alias template.
+// ADL invocation of to_string_view is DEPRECATED!
 template <typename S>
 struct is_string : std::is_class<decltype(to_string_view(std::declval<S>()))> {
 };
@@ -606,17 +582,60 @@ template <typename S> struct char_t_impl<S, enable_if_t<is_string<S>::value>> {
   using type = typename result::value_type;
 };
 
-// Reports a compile-time error if S is not a valid format string.
-template <typename..., typename S, FMT_ENABLE_IF(!is_compile_string<S>::value)>
-FMT_INLINE void check_format_string(const S&) {
-#ifdef FMT_ENFORCE_COMPILE_STRING
-  static_assert(is_compile_string<S>::value,
-                "FMT_ENFORCE_COMPILE_STRING requires all format strings to use "
-                "FMT_STRING.");
-#endif
+enum class type {
+  none_type,
+  // Integer types should go first,
+  int_type,
+  uint_type,
+  long_long_type,
+  ulong_long_type,
+  int128_type,
+  uint128_type,
+  bool_type,
+  char_type,
+  last_integer_type = char_type,
+  // followed by floating-point types.
+  float_type,
+  double_type,
+  long_double_type,
+  last_numeric_type = long_double_type,
+  cstring_type,
+  string_type,
+  pointer_type,
+  custom_type
+};
+
+// Maps core type T to the corresponding type enum constant.
+template <typename T, typename Char>
+struct type_constant : std::integral_constant<type, type::custom_type> {};
+
+#define FMT_TYPE_CONSTANT(Type, constant) \
+  template <typename Char>                \
+  struct type_constant<Type, Char>        \
+      : std::integral_constant<type, type::constant> {}
+
+FMT_TYPE_CONSTANT(int, int_type);
+FMT_TYPE_CONSTANT(unsigned, uint_type);
+FMT_TYPE_CONSTANT(long long, long_long_type);
+FMT_TYPE_CONSTANT(unsigned long long, ulong_long_type);
+FMT_TYPE_CONSTANT(int128_opt, int128_type);
+FMT_TYPE_CONSTANT(uint128_opt, uint128_type);
+FMT_TYPE_CONSTANT(bool, bool_type);
+FMT_TYPE_CONSTANT(Char, char_type);
+FMT_TYPE_CONSTANT(float, float_type);
+FMT_TYPE_CONSTANT(double, double_type);
+FMT_TYPE_CONSTANT(long double, long_double_type);
+FMT_TYPE_CONSTANT(const Char*, cstring_type);
+FMT_TYPE_CONSTANT(basic_string_view<Char>, string_type);
+FMT_TYPE_CONSTANT(const void*, pointer_type);
+
+constexpr bool is_integral_type(type t) {
+  return t > type::none_type && t <= type::last_integer_type;
+}
+
+constexpr bool is_arithmetic_type(type t) {
+  return t > type::none_type && t <= type::last_numeric_type;
 }
-template <typename..., typename S, FMT_ENABLE_IF(is_compile_string<S>::value)>
-void check_format_string(S);
 
 FMT_NORETURN FMT_API void throw_format_error(const char* message);
 
@@ -625,7 +644,9 @@ struct error_handler {
   constexpr error_handler(const error_handler&) = default;
 
   // This function is intentionally not constexpr to give a compile-time error.
-  FMT_NORETURN FMT_API void on_error(const char* message);
+  FMT_NORETURN void on_error(const char* message) {
+    throw_format_error(message);
+  }
 };
 FMT_END_DETAIL_NAMESPACE
 
@@ -645,6 +666,8 @@ class basic_format_parse_context : private ErrorHandler {
   basic_string_view<Char> format_str_;
   int next_arg_id_;
 
+  FMT_CONSTEXPR void do_check_arg_id(int id);
+
  public:
   using char_type = Char;
   using iterator = typename basic_string_view<Char>::iterator;
@@ -658,16 +681,14 @@ class basic_format_parse_context : private ErrorHandler {
     Returns an iterator to the beginning of the format string range being
     parsed.
    */
-  constexpr auto begin() const FMT_NOEXCEPT -> iterator {
+  constexpr auto begin() const noexcept -> iterator {
     return format_str_.begin();
   }
 
   /**
     Returns an iterator past the end of the format string range being parsed.
    */
-  constexpr auto end() const FMT_NOEXCEPT -> iterator {
-    return format_str_.end();
-  }
+  constexpr auto end() const noexcept -> iterator { return format_str_.end(); }
 
   /** Advances the begin iterator to ``it``. */
   FMT_CONSTEXPR void advance_to(iterator it) {
@@ -679,25 +700,29 @@ class basic_format_parse_context : private ErrorHandler {
     the next argument index and switches to the automatic indexing.
    */
   FMT_CONSTEXPR auto next_arg_id() -> int {
-    // Don't check if the argument id is valid to avoid overhead and because it
-    // will be checked during formatting anyway.
-    if (next_arg_id_ >= 0) return next_arg_id_++;
-    on_error("cannot switch from manual to automatic argument indexing");
-    return 0;
+    if (next_arg_id_ < 0) {
+      on_error("cannot switch from manual to automatic argument indexing");
+      return 0;
+    }
+    int id = next_arg_id_++;
+    do_check_arg_id(id);
+    return id;
   }
 
   /**
     Reports an error if using the automatic argument indexing; otherwise
     switches to the manual indexing.
    */
-  FMT_CONSTEXPR void check_arg_id(int) {
-    if (next_arg_id_ > 0)
+  FMT_CONSTEXPR void check_arg_id(int id) {
+    if (next_arg_id_ > 0) {
       on_error("cannot switch from automatic to manual argument indexing");
-    else
-      next_arg_id_ = -1;
+      return;
+    }
+    next_arg_id_ = -1;
+    do_check_arg_id(id);
   }
-
   FMT_CONSTEXPR void check_arg_id(basic_string_view<Char>) {}
+  FMT_CONSTEXPR void check_dynamic_spec(int arg_id);
 
   FMT_CONSTEXPR void on_error(const char* message) {
     ErrorHandler::on_error(message);
@@ -708,6 +733,65 @@ class basic_format_parse_context : private ErrorHandler {
 
 using format_parse_context = basic_format_parse_context<char>;
 
+FMT_BEGIN_DETAIL_NAMESPACE
+// A parse context with extra data used only in compile-time checks.
+template <typename Char, typename ErrorHandler = detail::error_handler>
+class compile_parse_context
+    : public basic_format_parse_context<Char, ErrorHandler> {
+ private:
+  int num_args_;
+  const type* types_;
+  using base = basic_format_parse_context<Char, ErrorHandler>;
+
+ public:
+  explicit FMT_CONSTEXPR compile_parse_context(
+      basic_string_view<Char> format_str, int num_args, const type* types,
+      ErrorHandler eh = {}, int next_arg_id = 0)
+      : base(format_str, eh, next_arg_id), num_args_(num_args), types_(types) {}
+
+  constexpr auto num_args() const -> int { return num_args_; }
+  constexpr auto arg_type(int id) const -> type { return types_[id]; }
+
+  FMT_CONSTEXPR auto next_arg_id() -> int {
+    int id = base::next_arg_id();
+    if (id >= num_args_) this->on_error("argument not found");
+    return id;
+  }
+
+  FMT_CONSTEXPR void check_arg_id(int id) {
+    base::check_arg_id(id);
+    if (id >= num_args_) this->on_error("argument not found");
+  }
+  using base::check_arg_id;
+
+  FMT_CONSTEXPR void check_dynamic_spec(int arg_id) {
+    if (arg_id < num_args_ && types_ && !is_integral_type(types_[arg_id]))
+      this->on_error("width/precision is not integer");
+  }
+};
+FMT_END_DETAIL_NAMESPACE
+
+template <typename Char, typename ErrorHandler>
+FMT_CONSTEXPR void
+basic_format_parse_context<Char, ErrorHandler>::do_check_arg_id(int id) {
+  // Argument id is only checked at compile-time during parsing because
+  // formatting has its own validation.
+  if (detail::is_constant_evaluated() && FMT_GCC_VERSION >= 1200) {
+    using context = detail::compile_parse_context<Char, ErrorHandler>;
+    if (id >= static_cast<context*>(this)->num_args())
+      on_error("argument not found");
+  }
+}
+
+template <typename Char, typename ErrorHandler>
+FMT_CONSTEXPR void
+basic_format_parse_context<Char, ErrorHandler>::check_dynamic_spec(int arg_id) {
+  if (detail::is_constant_evaluated()) {
+    using context = detail::compile_parse_context<Char, ErrorHandler>;
+    static_cast<context*>(this)->check_dynamic_spec(arg_id);
+  }
+}
+
 template <typename Context> class basic_format_arg;
 template <typename Context> class basic_format_args;
 template <typename Context> class dynamic_format_arg_store;
@@ -754,10 +838,10 @@ constexpr auto has_const_formatter() -> bool {
 template <typename Container>
 inline auto get_container(std::back_insert_iterator<Container> it)
     -> Container& {
-  using bi_iterator = std::back_insert_iterator<Container>;
-  struct accessor : bi_iterator {
-    accessor(bi_iterator iter) : bi_iterator(iter) {}
-    using bi_iterator::container;
+  using base = std::back_insert_iterator<Container>;
+  struct accessor : base {
+    accessor(base b) : base(b) {}
+    using base::container;
   };
   return *accessor(it).container;
 }
@@ -794,18 +878,16 @@ template <typename T> class buffer {
  protected:
   // Don't initialize ptr_ since it is not accessed to save a few cycles.
   FMT_MSC_WARNING(suppress : 26495)
-  buffer(size_t sz) FMT_NOEXCEPT : size_(sz), capacity_(sz) {}
+  buffer(size_t sz) noexcept : size_(sz), capacity_(sz) {}
 
-  FMT_CONSTEXPR20 buffer(T* p = nullptr, size_t sz = 0,
-                         size_t cap = 0) FMT_NOEXCEPT : ptr_(p),
-                                                        size_(sz),
-                                                        capacity_(cap) {}
+  FMT_CONSTEXPR20 buffer(T* p = nullptr, size_t sz = 0, size_t cap = 0) noexcept
+      : ptr_(p), size_(sz), capacity_(cap) {}
 
   FMT_CONSTEXPR20 ~buffer() = default;
   buffer(buffer&&) = default;
 
   /** Sets the buffer data and capacity. */
-  FMT_CONSTEXPR void set(T* buf_data, size_t buf_capacity) FMT_NOEXCEPT {
+  FMT_CONSTEXPR void set(T* buf_data, size_t buf_capacity) noexcept {
     ptr_ = buf_data;
     capacity_ = buf_capacity;
   }
@@ -820,23 +902,23 @@ template <typename T> class buffer {
   buffer(const buffer&) = delete;
   void operator=(const buffer&) = delete;
 
-  auto begin() FMT_NOEXCEPT -> T* { return ptr_; }
-  auto end() FMT_NOEXCEPT -> T* { return ptr_ + size_; }
+  auto begin() noexcept -> T* { return ptr_; }
+  auto end() noexcept -> T* { return ptr_ + size_; }
 
-  auto begin() const FMT_NOEXCEPT -> const T* { return ptr_; }
-  auto end() const FMT_NOEXCEPT -> const T* { return ptr_ + size_; }
+  auto begin() const noexcept -> const T* { return ptr_; }
+  auto end() const noexcept -> const T* { return ptr_ + size_; }
 
   /** Returns the size of this buffer. */
-  constexpr auto size() const FMT_NOEXCEPT -> size_t { return size_; }
+  constexpr auto size() const noexcept -> size_t { return size_; }
 
   /** Returns the capacity of this buffer. */
-  constexpr auto capacity() const FMT_NOEXCEPT -> size_t { return capacity_; }
+  constexpr auto capacity() const noexcept -> size_t { return capacity_; }
 
   /** Returns a pointer to the buffer data. */
-  FMT_CONSTEXPR auto data() FMT_NOEXCEPT -> T* { return ptr_; }
+  FMT_CONSTEXPR auto data() noexcept -> T* { return ptr_; }
 
   /** Returns a pointer to the buffer data. */
-  FMT_CONSTEXPR auto data() const FMT_NOEXCEPT -> const T* { return ptr_; }
+  FMT_CONSTEXPR auto data() const noexcept -> const T* { return ptr_; }
 
   /** Clears this buffer. */
   void clear() { size_ = 0; }
@@ -864,11 +946,11 @@ template <typename T> class buffer {
   /** Appends data to the end of the buffer. */
   template <typename U> void append(const U* begin, const U* end);
 
-  template <typename I> FMT_CONSTEXPR auto operator[](I index) -> T& {
+  template <typename Idx> FMT_CONSTEXPR auto operator[](Idx index) -> T& {
     return ptr_[index];
   }
-  template <typename I>
-  FMT_CONSTEXPR auto operator[](I index) const -> const T& {
+  template <typename Idx>
+  FMT_CONSTEXPR auto operator[](Idx index) const -> const T& {
     return ptr_[index];
   }
 };
@@ -1003,6 +1085,7 @@ class iterator_buffer<std::back_insert_iterator<Container>,
       : buffer<typename Container::value_type>(c.size()), container_(c) {}
   explicit iterator_buffer(std::back_insert_iterator<Container> out, size_t = 0)
       : iterator_buffer(get_container(out)) {}
+
   auto out() -> std::back_insert_iterator<Container> {
     return std::back_inserter(container_);
   }
@@ -1054,7 +1137,11 @@ struct fallback_formatter {
 // Specifies if T has an enabled fallback_formatter specialization.
 template <typename T, typename Char>
 using has_fallback_formatter =
+#ifdef FMT_DEPRECATED_OSTREAM
     std::is_constructible<fallback_formatter<T, Char>>;
+#else
+    std::false_type;
+#endif
 
 struct view {};
 
@@ -1138,61 +1225,6 @@ constexpr auto count_statically_named_args() -> size_t {
   return count<is_statically_named_arg<Args>::value...>();
 }
 
-enum class type {
-  none_type,
-  // Integer types should go first,
-  int_type,
-  uint_type,
-  long_long_type,
-  ulong_long_type,
-  int128_type,
-  uint128_type,
-  bool_type,
-  char_type,
-  last_integer_type = char_type,
-  // followed by floating-point types.
-  float_type,
-  double_type,
-  long_double_type,
-  last_numeric_type = long_double_type,
-  cstring_type,
-  string_type,
-  pointer_type,
-  custom_type
-};
-
-// Maps core type T to the corresponding type enum constant.
-template <typename T, typename Char>
-struct type_constant : std::integral_constant<type, type::custom_type> {};
-
-#define FMT_TYPE_CONSTANT(Type, constant) \
-  template <typename Char>                \
-  struct type_constant<Type, Char>        \
-      : std::integral_constant<type, type::constant> {}
-
-FMT_TYPE_CONSTANT(int, int_type);
-FMT_TYPE_CONSTANT(unsigned, uint_type);
-FMT_TYPE_CONSTANT(long long, long_long_type);
-FMT_TYPE_CONSTANT(unsigned long long, ulong_long_type);
-FMT_TYPE_CONSTANT(int128_t, int128_type);
-FMT_TYPE_CONSTANT(uint128_t, uint128_type);
-FMT_TYPE_CONSTANT(bool, bool_type);
-FMT_TYPE_CONSTANT(Char, char_type);
-FMT_TYPE_CONSTANT(float, float_type);
-FMT_TYPE_CONSTANT(double, double_type);
-FMT_TYPE_CONSTANT(long double, long_double_type);
-FMT_TYPE_CONSTANT(const Char*, cstring_type);
-FMT_TYPE_CONSTANT(basic_string_view<Char>, string_type);
-FMT_TYPE_CONSTANT(const void*, pointer_type);
-
-constexpr bool is_integral_type(type t) {
-  return t > type::none_type && t <= type::last_integer_type;
-}
-
-constexpr bool is_arithmetic_type(type t) {
-  return t > type::none_type && t <= type::last_numeric_type;
-}
-
 struct unformattable {};
 struct unformattable_char : unformattable {};
 struct unformattable_const : unformattable {};
@@ -1225,8 +1257,8 @@ template <typename Context> class value {
     unsigned uint_value;
     long long long_long_value;
     unsigned long long ulong_long_value;
-    int128_t int128_value;
-    uint128_t uint128_value;
+    int128_opt int128_value;
+    uint128_opt uint128_value;
     bool bool_value;
     char_type char_value;
     float float_value;
@@ -1243,8 +1275,8 @@ template <typename Context> class value {
   constexpr FMT_INLINE value(unsigned val) : uint_value(val) {}
   constexpr FMT_INLINE value(long long val) : long_long_value(val) {}
   constexpr FMT_INLINE value(unsigned long long val) : ulong_long_value(val) {}
-  FMT_INLINE value(int128_t val) : int128_value(val) {}
-  FMT_INLINE value(uint128_t val) : uint128_value(val) {}
+  FMT_INLINE value(int128_opt val) : int128_value(val) {}
+  FMT_INLINE value(uint128_opt val) : uint128_value(val) {}
   constexpr FMT_INLINE value(float val) : float_value(val) {}
   constexpr FMT_INLINE value(double val) : double_value(val) {}
   FMT_INLINE value(long double val) : long_double_value(val) {}
@@ -1294,7 +1326,7 @@ template <typename Context> class value {
 };
 
 template <typename Context, typename T>
-FMT_CONSTEXPR auto make_arg(const T& value) -> basic_format_arg<Context>;
+FMT_CONSTEXPR auto make_arg(T&& value) -> basic_format_arg<Context>;
 
 // To minimize the number of types we need to deal with, long is translated
 // either to int or to long long depending on its size.
@@ -1302,6 +1334,21 @@ enum { long_short = sizeof(long) == sizeof(int) };
 using long_type = conditional_t<long_short, int, long long>;
 using ulong_type = conditional_t<long_short, unsigned, unsigned long long>;
 
+#ifdef __cpp_lib_byte
+inline auto format_as(std::byte b) -> unsigned char {
+  return static_cast<unsigned char>(b);
+}
+#endif
+
+template <typename T> struct has_format_as {
+  template <typename U, typename V = decltype(format_as(U())),
+            FMT_ENABLE_IF(std::is_enum<U>::value&& std::is_integral<V>::value)>
+  static auto check(U*) -> std::true_type;
+  static auto check(...) -> std::false_type;
+
+  enum { value = decltype(check(static_cast<T*>(nullptr)))::value };
+};
+
 // Maps formatting arguments to core types.
 // arg_mapper reports errors by returning unformattable instead of using
 // static_assert because it's used in the is_formattable trait.
@@ -1327,8 +1374,12 @@ template <typename Context> struct arg_mapper {
       -> unsigned long long {
     return val;
   }
-  FMT_CONSTEXPR FMT_INLINE auto map(int128_t val) -> int128_t { return val; }
-  FMT_CONSTEXPR FMT_INLINE auto map(uint128_t val) -> uint128_t { return val; }
+  FMT_CONSTEXPR FMT_INLINE auto map(int128_opt val) -> int128_opt {
+    return val;
+  }
+  FMT_CONSTEXPR FMT_INLINE auto map(uint128_opt val) -> uint128_opt {
+    return val;
+  }
   FMT_CONSTEXPR FMT_INLINE auto map(bool val) -> bool { return val; }
 
   template <typename T, FMT_ENABLE_IF(std::is_same<T, char>::value ||
@@ -1375,45 +1426,24 @@ template <typename Context> struct arg_mapper {
   }
   template <typename T,
             FMT_ENABLE_IF(
-                std::is_constructible<basic_string_view<char_type>, T>::value &&
+                std::is_convertible<T, basic_string_view<char_type>>::value &&
                 !is_string<T>::value && !has_formatter<T, Context>::value &&
                 !has_fallback_formatter<T, char_type>::value)>
   FMT_CONSTEXPR FMT_INLINE auto map(const T& val)
       -> basic_string_view<char_type> {
     return basic_string_view<char_type>(val);
   }
-  template <
-      typename T,
-      FMT_ENABLE_IF(
-          std::is_constructible<std_string_view<char_type>, T>::value &&
-          !std::is_constructible<basic_string_view<char_type>, T>::value &&
-          !is_string<T>::value && !has_formatter<T, Context>::value &&
-          !has_fallback_formatter<T, char_type>::value)>
+  template <typename T,
+            FMT_ENABLE_IF(
+                std::is_convertible<T, std_string_view<char_type>>::value &&
+                !std::is_convertible<T, basic_string_view<char_type>>::value &&
+                !is_string<T>::value && !has_formatter<T, Context>::value &&
+                !has_fallback_formatter<T, char_type>::value)>
   FMT_CONSTEXPR FMT_INLINE auto map(const T& val)
       -> basic_string_view<char_type> {
     return std_string_view<char_type>(val);
   }
 
-  using cstring_result = conditional_t<std::is_same<char_type, char>::value,
-                                       const char*, unformattable_pointer>;
-
-  FMT_DEPRECATED FMT_CONSTEXPR FMT_INLINE auto map(const signed char* val)
-      -> cstring_result {
-    return map(reinterpret_cast<const char*>(val));
-  }
-  FMT_DEPRECATED FMT_CONSTEXPR FMT_INLINE auto map(const unsigned char* val)
-      -> cstring_result {
-    return map(reinterpret_cast<const char*>(val));
-  }
-  FMT_DEPRECATED FMT_CONSTEXPR FMT_INLINE auto map(signed char* val)
-      -> cstring_result {
-    return map(reinterpret_cast<const char*>(val));
-  }
-  FMT_DEPRECATED FMT_CONSTEXPR FMT_INLINE auto map(unsigned char* val)
-      -> cstring_result {
-    return map(reinterpret_cast<const char*>(val));
-  }
-
   FMT_CONSTEXPR FMT_INLINE auto map(void* val) -> const void* { return val; }
   FMT_CONSTEXPR FMT_INLINE auto map(const void* val) -> const void* {
     return val;
@@ -1427,10 +1457,11 @@ template <typename Context> struct arg_mapper {
   template <
       typename T,
       FMT_ENABLE_IF(
-          std::is_member_pointer<T>::value ||
+          std::is_pointer<T>::value || std::is_member_pointer<T>::value ||
           std::is_function<typename std::remove_pointer<T>::type>::value ||
           (std::is_convertible<const T&, const void*>::value &&
-           !std::is_convertible<const T&, const char_type*>::value))>
+           !std::is_convertible<const T&, const char_type*>::value &&
+           !has_formatter<T, Context>::value))>
   FMT_CONSTEXPR auto map(const T&) -> unformattable_pointer {
     return {};
   }
@@ -1444,16 +1475,19 @@ template <typename Context> struct arg_mapper {
   template <typename T,
             FMT_ENABLE_IF(
                 std::is_enum<T>::value&& std::is_convertible<T, int>::value &&
-                !has_formatter<T, Context>::value &&
+                !has_format_as<T>::value && !has_formatter<T, Context>::value &&
                 !has_fallback_formatter<T, char_type>::value)>
-  FMT_CONSTEXPR FMT_INLINE auto map(const T& val)
+  FMT_DEPRECATED FMT_CONSTEXPR FMT_INLINE auto map(const T& val)
       -> decltype(std::declval<arg_mapper>().map(
-          static_cast<typename std::underlying_type<T>::type>(val))) {
-    return map(static_cast<typename std::underlying_type<T>::type>(val));
+          static_cast<underlying_t<T>>(val))) {
+    return map(static_cast<underlying_t<T>>(val));
   }
 
-  FMT_CONSTEXPR FMT_INLINE auto map(detail::byte val) -> unsigned {
-    return map(static_cast<unsigned char>(val));
+  template <typename T, FMT_ENABLE_IF(has_format_as<T>::value &&
+                                      !has_formatter<T, Context>::value)>
+  FMT_CONSTEXPR FMT_INLINE auto map(const T& val)
+      -> decltype(std::declval<arg_mapper>().map(format_as(T()))) {
+    return map(format_as(val));
   }
 
   template <typename T, typename U = remove_cvref_t<T>>
@@ -1462,8 +1496,9 @@ template <typename Context> struct arg_mapper {
                       !std::is_const<remove_reference_t<T>>::value ||
                       has_fallback_formatter<U, char_type>::value> {};
 
-#if FMT_MSC_VER != 0 && FMT_MSC_VER < 1910
-  // Workaround a bug in MSVC.
+#if (FMT_MSC_VERSION != 0 && FMT_MSC_VERSION < 1910) || \
+    FMT_ICC_VERSION != 0 || defined(__NVCC__)
+  // Workaround a bug in MSVC and Intel (Issue 2746).
   template <typename T> FMT_CONSTEXPR FMT_INLINE auto do_map(T&& val) -> T& {
     return val;
   }
@@ -1481,6 +1516,8 @@ template <typename Context> struct arg_mapper {
   template <typename T, typename U = remove_cvref_t<T>,
             FMT_ENABLE_IF(!is_string<U>::value && !is_char<U>::value &&
                           !std::is_array<U>::value &&
+                          !std::is_pointer<U>::value &&
+                          !has_format_as<U>::value &&
                           (has_formatter<U, Context>::value ||
                            has_fallback_formatter<U, char_type>::value))>
   FMT_CONSTEXPR FMT_INLINE auto map(T&& val)
@@ -1523,12 +1560,11 @@ class appender : public std::back_insert_iterator<detail::buffer<char>> {
 
  public:
   using std::back_insert_iterator<detail::buffer<char>>::back_insert_iterator;
-  appender(base it) FMT_NOEXCEPT : base(it) {}
-  using _Unchecked_type = appender;  // Mark iterator as checked.
+  appender(base it) noexcept : base(it) {}
+  FMT_UNCHECKED_ITERATOR(appender);
 
-  auto operator++() FMT_NOEXCEPT -> appender& { return *this; }
-
-  auto operator++(int) FMT_NOEXCEPT -> appender { return *this; }
+  auto operator++() noexcept -> appender& { return *this; }
+  auto operator++(int) noexcept -> appender { return *this; }
 };
 
 // A formatting argument. It is a trivially copyable/constructible type to
@@ -1539,7 +1575,7 @@ template <typename Context> class basic_format_arg {
   detail::type type_;
 
   template <typename ContextType, typename T>
-  friend FMT_CONSTEXPR auto detail::make_arg(const T& value)
+  friend FMT_CONSTEXPR auto detail::make_arg(T&& value)
       -> basic_format_arg<ContextType>;
 
   template <typename Visitor, typename Ctx>
@@ -1574,7 +1610,7 @@ template <typename Context> class basic_format_arg {
 
   constexpr basic_format_arg() : type_(detail::type::none_type) {}
 
-  constexpr explicit operator bool() const FMT_NOEXCEPT {
+  constexpr explicit operator bool() const noexcept {
     return type_ != detail::type::none_type;
   }
 
@@ -1642,6 +1678,11 @@ auto copy_str(InputIt begin, InputIt end, appender out) -> appender {
   return out;
 }
 
+template <typename Char, typename R, typename OutputIt>
+FMT_CONSTEXPR auto copy_str(R&& rng, OutputIt out) -> OutputIt {
+  return detail::copy_str<Char>(rng.begin(), rng.end(), out);
+}
+
 #if FMT_GCC_VERSION && FMT_GCC_VERSION < 500
 // A workaround for gcc 4.8 to make void_t work in a SFINAE context.
 template <typename... Ts> struct void_t_impl { using type = void; };
@@ -1675,7 +1716,7 @@ struct is_contiguous_back_insert_iterator<std::back_insert_iterator<Container>>
 template <>
 struct is_contiguous_back_insert_iterator<appender> : std::true_type {};
 
-// A type-erased reference to an std::locale to avoid heavy <locale> include.
+// A type-erased reference to an std::locale to avoid a heavy <locale> include.
 class locale_ref {
  private:
   const void* locale_;  // A type-erased pointer to std::locale.
@@ -1684,7 +1725,7 @@ class locale_ref {
   constexpr locale_ref() : locale_(nullptr) {}
   template <typename Locale> explicit locale_ref(const Locale& loc);
 
-  explicit operator bool() const FMT_NOEXCEPT { return locale_ != nullptr; }
+  explicit operator bool() const noexcept { return locale_ != nullptr; }
 
   template <typename Locale> auto get() const -> Locale;
 };
@@ -1700,20 +1741,8 @@ constexpr auto encode_types() -> unsigned long long {
 }
 
 template <typename Context, typename T>
-FMT_CONSTEXPR auto make_arg(const T& value) -> basic_format_arg<Context> {
-  basic_format_arg<Context> arg;
-  arg.type_ = mapped_type_constant<T, Context>::value;
-  arg.value_ = arg_mapper<Context>().map(value);
-  return arg;
-}
-
-// The type template parameter is there to avoid an ODR violation when using
-// a fallback formatter in one translation unit and an implicit conversion in
-// another (not recommended).
-template <bool IS_PACKED, typename Context, type, typename T,
-          FMT_ENABLE_IF(IS_PACKED)>
-FMT_CONSTEXPR FMT_INLINE auto make_arg(T&& val) -> value<Context> {
-  const auto& arg = arg_mapper<Context>().map(std::forward<T>(val));
+FMT_CONSTEXPR FMT_INLINE auto make_value(T&& val) -> value<Context> {
+  const auto& arg = arg_mapper<Context>().map(FMT_FORWARD(val));
 
   constexpr bool formattable_char =
       !std::is_same<decltype(arg), const unformattable_char&>::value;
@@ -1741,9 +1770,26 @@ FMT_CONSTEXPR FMT_INLINE auto make_arg(T&& val) -> value<Context> {
   return {arg};
 }
 
+template <typename Context, typename T>
+FMT_CONSTEXPR auto make_arg(T&& value) -> basic_format_arg<Context> {
+  basic_format_arg<Context> arg;
+  arg.type_ = mapped_type_constant<T, Context>::value;
+  arg.value_ = make_value<Context>(value);
+  return arg;
+}
+
+// The type template parameter is there to avoid an ODR violation when using
+// a fallback formatter in one translation unit and an implicit conversion in
+// another (not recommended).
+template <bool IS_PACKED, typename Context, type, typename T,
+          FMT_ENABLE_IF(IS_PACKED)>
+FMT_CONSTEXPR FMT_INLINE auto make_arg(T&& val) -> value<Context> {
+  return make_value<Context>(val);
+}
+
 template <bool IS_PACKED, typename Context, type, typename T,
           FMT_ENABLE_IF(!IS_PACKED)>
-inline auto make_arg(const T& value) -> basic_format_arg<Context> {
+FMT_CONSTEXPR inline auto make_arg(T&& value) -> basic_format_arg<Context> {
   return make_arg<Context>(value);
 }
 FMT_END_DETAIL_NAMESPACE
@@ -1863,7 +1909,7 @@ class format_arg_store
         data_{detail::make_arg<
             is_packed, Context,
             detail::mapped_type_constant<remove_cvref_t<T>, Context>::value>(
-            std::forward<T>(args))...} {
+            FMT_FORWARD(args))...} {
     detail::init_named_args(data_.named_args(), 0, 0, args...);
   }
 };
@@ -1879,7 +1925,7 @@ class format_arg_store
 template <typename Context = format_context, typename... Args>
 constexpr auto make_format_args(Args&&... args)
     -> format_arg_store<Context, remove_cvref_t<Args>...> {
-  return {std::forward<Args>(args)...};
+  return {FMT_FORWARD(args)...};
 }
 
 /**
@@ -2025,14 +2071,22 @@ template <typename Context> class basic_format_args {
 // between clang and gcc on ARM (#1919).
 using format_args = basic_format_args<format_context>;
 
-// We cannot use enum classes as bit fields because of a gcc bug
-// https://gcc.gnu.org/bugzilla/show_bug.cgi?id=61414.
+// We cannot use enum classes as bit fields because of a gcc bug, so we put them
+// in namespaces instead (https://gcc.gnu.org/bugzilla/show_bug.cgi?id=61414).
+// Additionally, if an underlying type is specified, older gcc incorrectly warns
+// that the type is too small. Both bugs are fixed in gcc 9.3.
+#if FMT_GCC_VERSION && FMT_GCC_VERSION < 903
+#  define FMT_ENUM_UNDERLYING_TYPE(type)
+#else
+#  define FMT_ENUM_UNDERLYING_TYPE(type) : type
+#endif
 namespace align {
-enum type { none, left, right, center, numeric };
+enum type FMT_ENUM_UNDERLYING_TYPE(unsigned char){none, left, right, center,
+                                                  numeric};
 }
 using align_t = align::type;
 namespace sign {
-enum type { none, minus, plus, space };
+enum type FMT_ENUM_UNDERLYING_TYPE(unsigned char){none, minus, plus, space};
 }
 using sign_t = sign::type;
 
@@ -2082,7 +2136,8 @@ enum class presentation_type : unsigned char {
   general_upper,   // 'G'
   chr,             // 'c'
   string,          // 's'
-  pointer          // 'p'
+  pointer,         // 'p'
+  debug            // '?'
 };
 
 // Format specifiers for built-in and string types.
@@ -2219,11 +2274,14 @@ class dynamic_specs_handler
 
   FMT_CONSTEXPR auto make_arg_ref(int arg_id) -> arg_ref_type {
     context_.check_arg_id(arg_id);
+    context_.check_dynamic_spec(arg_id);
     return arg_ref_type(arg_id);
   }
 
   FMT_CONSTEXPR auto make_arg_ref(auto_id) -> arg_ref_type {
-    return arg_ref_type(context_.next_arg_id());
+    int arg_id = context_.next_arg_id();
+    context_.check_dynamic_spec(arg_id);
+    return arg_ref_type(arg_id);
   }
 
   FMT_CONSTEXPR auto make_arg_ref(basic_string_view<char_type> arg_id)
@@ -2241,21 +2299,23 @@ template <typename Char> constexpr bool is_ascii_letter(Char c) {
 
 // Converts a character to ASCII. Returns a number > 127 on conversion failure.
 template <typename Char, FMT_ENABLE_IF(std::is_integral<Char>::value)>
-constexpr auto to_ascii(Char value) -> Char {
-  return value;
+constexpr auto to_ascii(Char c) -> Char {
+  return c;
 }
 template <typename Char, FMT_ENABLE_IF(std::is_enum<Char>::value)>
-constexpr auto to_ascii(Char value) ->
-    typename std::underlying_type<Char>::type {
-  return value;
+constexpr auto to_ascii(Char c) -> underlying_t<Char> {
+  return c;
+}
+
+FMT_CONSTEXPR inline auto code_point_length_impl(char c) -> int {
+  return "\1\1\1\1\1\1\1\1\1\1\1\1\1\1\1\1\0\0\0\0\0\0\0\0\2\2\2\2\3\3\4"
+      [static_cast<unsigned char>(c) >> 3];
 }
 
 template <typename Char>
 FMT_CONSTEXPR auto code_point_length(const Char* begin) -> int {
   if (const_check(sizeof(Char) != 1)) return 1;
-  auto lengths =
-      "\1\1\1\1\1\1\1\1\1\1\1\1\1\1\1\1\0\0\0\0\0\0\0\0\2\2\2\2\3\3\4";
-  int len = lengths[static_cast<unsigned char>(*begin) >> 3];
+  int len = code_point_length_impl(static_cast<char>(*begin));
 
   // Compute the pointer to the next character early so that the next
   // iteration can start working on the next character. Neither Clang
@@ -2312,7 +2372,7 @@ FMT_CONSTEXPR auto parse_align(const Char* begin, const Char* end,
   FMT_ASSERT(begin != end, "");
   auto align = align::none;
   auto p = begin + code_point_length(begin);
-  if (p >= end) p = begin;
+  if (end - p <= 0) p = begin;
   for (;;) {
     switch (to_ascii(*p)) {
     case '<':
@@ -2498,6 +2558,8 @@ FMT_CONSTEXPR auto parse_presentation_type(Char type) -> presentation_type {
     return presentation_type::string;
   case 'p':
     return presentation_type::pointer;
+  case '?':
+    return presentation_type::debug;
   default:
     return presentation_type::none;
   }
@@ -2645,21 +2707,21 @@ FMT_CONSTEXPR FMT_INLINE void parse_format_string(
     return;
   }
   struct writer {
-    FMT_CONSTEXPR void operator()(const Char* pbegin, const Char* pend) {
-      if (pbegin == pend) return;
+    FMT_CONSTEXPR void operator()(const Char* from, const Char* to) {
+      if (from == to) return;
       for (;;) {
         const Char* p = nullptr;
-        if (!find<IS_CONSTEXPR>(pbegin, pend, Char('}'), p))
-          return handler_.on_text(pbegin, pend);
+        if (!find<IS_CONSTEXPR>(from, to, Char('}'), p))
+          return handler_.on_text(from, to);
         ++p;
-        if (p == pend || *p != '}')
+        if (p == to || *p != '}')
           return handler_.on_error("unmatched '}' in format string");
-        handler_.on_text(pbegin, p);
-        pbegin = p + 1;
+        handler_.on_text(from, p);
+        from = p + 1;
       }
     }
     Handler& handler_;
-  } write{handler};
+  } write = {handler};
   while (begin != end) {
     // Doing two passes with memchr (one for '{' and another for '}') is up to
     // 2.5x faster than the naive one-pass implementation on big format strings.
@@ -2671,50 +2733,29 @@ FMT_CONSTEXPR FMT_INLINE void parse_format_string(
   }
 }
 
+template <typename T, bool = is_named_arg<T>::value> struct strip_named_arg {
+  using type = T;
+};
+template <typename T> struct strip_named_arg<T, true> {
+  using type = remove_cvref_t<decltype(T::value)>;
+};
+
 template <typename T, typename ParseContext>
 FMT_CONSTEXPR auto parse_format_specs(ParseContext& ctx)
     -> decltype(ctx.begin()) {
   using char_type = typename ParseContext::char_type;
   using context = buffer_context<char_type>;
+  using stripped_type = typename strip_named_arg<T>::type;
   using mapped_type = conditional_t<
       mapped_type_constant<T, context>::value != type::custom_type,
-      decltype(arg_mapper<context>().map(std::declval<const T&>())), T>;
+      decltype(arg_mapper<context>().map(std::declval<const T&>())),
+      stripped_type>;
   auto f = conditional_t<has_formatter<mapped_type, context>::value,
                          formatter<mapped_type, char_type>,
-                         fallback_formatter<T, char_type>>();
+                         fallback_formatter<stripped_type, char_type>>();
   return f.parse(ctx);
 }
 
-// A parse context with extra argument id checks. It is only used at compile
-// time because adding checks at runtime would introduce substantial overhead
-// and would be redundant since argument ids are checked when arguments are
-// retrieved anyway.
-template <typename Char, typename ErrorHandler = error_handler>
-class compile_parse_context
-    : public basic_format_parse_context<Char, ErrorHandler> {
- private:
-  int num_args_;
-  using base = basic_format_parse_context<Char, ErrorHandler>;
-
- public:
-  explicit FMT_CONSTEXPR compile_parse_context(
-      basic_string_view<Char> format_str,
-      int num_args = (std::numeric_limits<int>::max)(), ErrorHandler eh = {})
-      : base(format_str, eh), num_args_(num_args) {}
-
-  FMT_CONSTEXPR auto next_arg_id() -> int {
-    int id = base::next_arg_id();
-    if (id >= num_args_) this->on_error("argument not found");
-    return id;
-  }
-
-  FMT_CONSTEXPR void check_arg_id(int id) {
-    base::check_arg_id(id);
-    if (id >= num_args_) this->on_error("argument not found");
-  }
-  using base::check_arg_id;
-};
-
 template <typename ErrorHandler>
 FMT_CONSTEXPR void check_int_type_spec(presentation_type type,
                                        ErrorHandler&& eh) {
@@ -2727,7 +2768,8 @@ template <typename Char, typename ErrorHandler = error_handler>
 FMT_CONSTEXPR auto check_char_specs(const basic_format_specs<Char>& specs,
                                     ErrorHandler&& eh = {}) -> bool {
   if (specs.type != presentation_type::none &&
-      specs.type != presentation_type::chr) {
+      specs.type != presentation_type::chr &&
+      specs.type != presentation_type::debug) {
     check_int_type_spec(specs.type, eh);
     return false;
   }
@@ -2751,7 +2793,6 @@ struct float_specs {
   bool upper : 1;
   bool locale : 1;
   bool binary32 : 1;
-  bool fallback : 1;
   bool showpoint : 1;
 };
 
@@ -2802,7 +2843,8 @@ FMT_CONSTEXPR auto parse_float_type_spec(const basic_format_specs<Char>& specs,
 template <typename ErrorHandler = error_handler>
 FMT_CONSTEXPR auto check_cstring_type_spec(presentation_type type,
                                            ErrorHandler&& eh = {}) -> bool {
-  if (type == presentation_type::none || type == presentation_type::string)
+  if (type == presentation_type::none || type == presentation_type::string ||
+      type == presentation_type::debug)
     return true;
   if (type != presentation_type::pointer) eh.on_error("invalid type specifier");
   return false;
@@ -2811,7 +2853,8 @@ FMT_CONSTEXPR auto check_cstring_type_spec(presentation_type type,
 template <typename ErrorHandler = error_handler>
 FMT_CONSTEXPR void check_string_type_spec(presentation_type type,
                                           ErrorHandler&& eh = {}) {
-  if (type != presentation_type::none && type != presentation_type::string)
+  if (type != presentation_type::none && type != presentation_type::string &&
+      type != presentation_type::debug)
     eh.on_error("invalid type specifier");
 }
 
@@ -2845,7 +2888,8 @@ template <typename Handler> class specs_checker : public Handler {
   FMT_CONSTEXPR void on_sign(sign_t s) {
     require_numeric_argument();
     if (is_integral_type(arg_type_) && arg_type_ != type::int_type &&
-        arg_type_ != type::long_long_type && arg_type_ != type::char_type) {
+        arg_type_ != type::long_long_type && arg_type_ != type::int128_type &&
+        arg_type_ != type::char_type) {
       this->on_error("format specifier requires signed argument");
     }
     Handler::on_sign(s);
@@ -2874,7 +2918,7 @@ template <typename Handler> class specs_checker : public Handler {
 
 constexpr int invalid_arg_index = -1;
 
-#if FMT_USE_NONTYPE_TEMPLATE_PARAMETERS
+#if FMT_USE_NONTYPE_TEMPLATE_ARGS
 template <int N, typename T, typename... Args, typename Char>
 constexpr auto get_arg_index_by_name(basic_string_view<Char> name) -> int {
   if constexpr (detail::is_statically_named_arg<T>()) {
@@ -2889,7 +2933,7 @@ constexpr auto get_arg_index_by_name(basic_string_view<Char> name) -> int {
 
 template <typename... Args, typename Char>
 FMT_CONSTEXPR auto get_arg_index_by_name(basic_string_view<Char> name) -> int {
-#if FMT_USE_NONTYPE_TEMPLATE_PARAMETERS
+#if FMT_USE_NONTYPE_TEMPLATE_ARGS
   if constexpr (sizeof...(Args) > 0)
     return get_arg_index_by_name<0, Args...>(name);
 #endif
@@ -2900,20 +2944,28 @@ FMT_CONSTEXPR auto get_arg_index_by_name(basic_string_view<Char> name) -> int {
 template <typename Char, typename ErrorHandler, typename... Args>
 class format_string_checker {
  private:
+  // In the future basic_format_parse_context will replace compile_parse_context
+  // here and will use is_constant_evaluated and downcasting to access the data
+  // needed for compile-time checks: https://godbolt.org/z/GvWzcTjh1.
   using parse_context_type = compile_parse_context<Char, ErrorHandler>;
-  enum { num_args = sizeof...(Args) };
+  static constexpr int num_args = sizeof...(Args);
 
   // Format specifier parsing function.
   using parse_func = const Char* (*)(parse_context_type&);
 
   parse_context_type context_;
-  parse_func parse_funcs_[num_args > 0 ? num_args : 1];
+  parse_func parse_funcs_[num_args > 0 ? static_cast<size_t>(num_args) : 1];
+  type types_[num_args > 0 ? static_cast<size_t>(num_args) : 1];
 
  public:
   explicit FMT_CONSTEXPR format_string_checker(
       basic_string_view<Char> format_str, ErrorHandler eh)
-      : context_(format_str, num_args, eh),
-        parse_funcs_{&parse_format_specs<Args, parse_context_type>...} {}
+      : context_(format_str, num_args, types_, eh),
+        parse_funcs_{&parse_format_specs<Args, parse_context_type>...},
+        types_{
+            mapped_type_constant<Args,
+                                 basic_format_context<Char*, Char>>::value...} {
+  }
 
   FMT_CONSTEXPR void on_text(const Char*, const Char*) {}
 
@@ -2922,7 +2974,7 @@ class format_string_checker {
     return context_.check_arg_id(id), id;
   }
   FMT_CONSTEXPR auto on_arg_id(basic_string_view<Char> id) -> int {
-#if FMT_USE_NONTYPE_TEMPLATE_PARAMETERS
+#if FMT_USE_NONTYPE_TEMPLATE_ARGS
     auto index = get_arg_index_by_name<Args...>(id);
     if (index == invalid_arg_index) on_error("named argument is not found");
     return context_.check_arg_id(index), index;
@@ -2947,10 +2999,19 @@ class format_string_checker {
   }
 };
 
+// Reports a compile-time error if S is not a valid format string.
+template <typename..., typename S, FMT_ENABLE_IF(!is_compile_string<S>::value)>
+FMT_INLINE void check_format_string(const S&) {
+#ifdef FMT_ENFORCE_COMPILE_STRING
+  static_assert(is_compile_string<S>::value,
+                "FMT_ENFORCE_COMPILE_STRING requires all format strings to use "
+                "FMT_STRING.");
+#endif
+}
 template <typename... Args, typename S,
-          enable_if_t<(is_compile_string<S>::value), int>>
+          FMT_ENABLE_IF(is_compile_string<S>::value)>
 void check_format_string(S format_str) {
-  FMT_CONSTEXPR auto s = to_string_view(format_str);
+  FMT_CONSTEXPR auto s = basic_string_view<typename S::char_type>(format_str);
   using checker = format_string_checker<typename S::char_type, error_handler,
                                         remove_cvref_t<Args>...>;
   FMT_CONSTEXPR bool invalid_format =
@@ -3048,11 +3109,41 @@ struct formatter<T, Char,
     return it;
   }
 
+  template <detail::type U = detail::type_constant<T, Char>::value,
+            enable_if_t<(U == detail::type::string_type ||
+                         U == detail::type::cstring_type ||
+                         U == detail::type::char_type),
+                        int> = 0>
+  FMT_CONSTEXPR void set_debug_format() {
+    specs_.type = presentation_type::debug;
+  }
+
   template <typename FormatContext>
   FMT_CONSTEXPR auto format(const T& val, FormatContext& ctx) const
       -> decltype(ctx.out());
 };
 
+#define FMT_FORMAT_AS(Type, Base)                                        \
+  template <typename Char>                                               \
+  struct formatter<Type, Char> : formatter<Base, Char> {                 \
+    template <typename FormatContext>                                    \
+    auto format(Type const& val, FormatContext& ctx) const               \
+        -> decltype(ctx.out()) {                                         \
+      return formatter<Base, Char>::format(static_cast<Base>(val), ctx); \
+    }                                                                    \
+  }
+
+FMT_FORMAT_AS(signed char, int);
+FMT_FORMAT_AS(unsigned char, unsigned);
+FMT_FORMAT_AS(short, int);
+FMT_FORMAT_AS(unsigned short, unsigned);
+FMT_FORMAT_AS(long, long long);
+FMT_FORMAT_AS(unsigned long, unsigned long long);
+FMT_FORMAT_AS(Char*, const Char*);
+FMT_FORMAT_AS(std::basic_string<Char>, basic_string_view<Char>);
+FMT_FORMAT_AS(std::nullptr_t, const void*);
+FMT_FORMAT_AS(detail::std_string_view<Char>, basic_string_view<Char>);
+
 template <typename Char> struct basic_runtime { basic_string_view<Char> str; };
 
 /** A compile-time format string. */
@@ -3088,10 +3179,8 @@ template <typename Char, typename... Args> class basic_format_string {
 
 #if FMT_GCC_VERSION && FMT_GCC_VERSION < 409
 // Workaround broken conversion on older gcc.
-template <typename... Args> using format_string = string_view;
-template <typename S> auto runtime(const S& s) -> basic_string_view<char_t<S>> {
-  return s;
-}
+template <typename...> using format_string = string_view;
+inline auto runtime(string_view s) -> string_view { return s; }
 #else
 template <typename... Args>
 using format_string = basic_format_string<char, type_identity_t<Args>...>;
@@ -3105,9 +3194,7 @@ using format_string = basic_format_string<char, type_identity_t<Args>...>;
     fmt::print(fmt::runtime("{:d}"), "I am not a number");
   \endrst
  */
-template <typename S> auto runtime(const S& s) -> basic_runtime<char_t<S>> {
-  return {{s}};
-}
+inline auto runtime(string_view s) -> basic_runtime<char> { return {{s}}; }
 #endif
 
 FMT_API auto vformat(string_view fmt, format_args args) -> std::string;
diff --git a/src/fmt/format-inl.h b/src/fmt/format-inl.h
index 3c0739a1ed..22b1ec8df0 100644
--- a/src/fmt/format-inl.h
+++ b/src/fmt/format-inl.h
@@ -44,21 +44,8 @@ FMT_FUNC void throw_format_error(const char* message) {
   FMT_THROW(format_error(message));
 }
 
-#ifndef _MSC_VER
-#  define FMT_SNPRINTF snprintf
-#else  // _MSC_VER
-inline int fmt_snprintf(char* buffer, size_t size, const char* format, ...) {
-  va_list args;
-  va_start(args, format);
-  int result = vsnprintf_s(buffer, size, _TRUNCATE, format, args);
-  va_end(args);
-  return result;
-}
-#  define FMT_SNPRINTF fmt_snprintf
-#endif  // _MSC_VER
-
 FMT_FUNC void format_error_code(detail::buffer<char>& out, int error_code,
-                                string_view message) FMT_NOEXCEPT {
+                                string_view message) noexcept {
   // Report error code making sure that the output fits into
   // inline_buffer_size to avoid dynamic memory allocation and potential
   // bad_alloc.
@@ -81,7 +68,7 @@ FMT_FUNC void format_error_code(detail::buffer<char>& out, int error_code,
 }
 
 FMT_FUNC void report_error(format_func func, int error_code,
-                           const char* message) FMT_NOEXCEPT {
+                           const char* message) noexcept {
   memory_buffer full_message;
   func(full_message, error_code, message);
   // Don't use fwrite_fully because the latter may throw.
@@ -93,7 +80,8 @@ FMT_FUNC void report_error(format_func func, int error_code,
 inline void fwrite_fully(const void* ptr, size_t size, size_t count,
                          FILE* stream) {
   size_t written = std::fwrite(ptr, size, count, stream);
-  if (written < count) FMT_THROW(system_error(errno, "cannot write to file"));
+  if (written < count)
+    FMT_THROW(system_error(errno, FMT_STRING("cannot write to file")));
 }
 
 #ifndef FMT_STATIC_THOUSANDS_SEPARATOR
@@ -129,8 +117,8 @@ template <typename Char> FMT_FUNC Char decimal_point_impl(locale_ref) {
 #endif
 }  // namespace detail
 
-#if !FMT_MSC_VER
-FMT_API FMT_FUNC format_error::~format_error() FMT_NOEXCEPT = default;
+#if !FMT_MSC_VERSION
+FMT_API FMT_FUNC format_error::~format_error() noexcept = default;
 #endif
 
 FMT_FUNC std::system_error vsystem_error(int error_code, string_view format_str,
@@ -141,710 +129,31 @@ FMT_FUNC std::system_error vsystem_error(int error_code, string_view format_str,
 
 namespace detail {
 
-template <> FMT_FUNC int count_digits<4>(detail::fallback_uintptr n) {
-  // fallback_uintptr is always stored in little endian.
-  int i = static_cast<int>(sizeof(void*)) - 1;
-  while (i > 0 && n.value[i] == 0) --i;
-  auto char_digits = std::numeric_limits<unsigned char>::digits / 4;
-  return i >= 0 ? i * char_digits + count_digits<4, unsigned>(n.value[i]) : 1;
+template <typename F> inline bool operator==(basic_fp<F> x, basic_fp<F> y) {
+  return x.f == y.f && x.e == y.e;
 }
 
-// log10(2) = 0x0.4d104d427de7fbcc...
-static constexpr uint64_t log10_2_significand = 0x4d104d427de7fbcc;
-
-template <typename T = void> struct basic_impl_data {
-  // Normalized 64-bit significands of pow(10, k), for k = -348, -340, ..., 340.
-  // These are generated by support/compute-powers.py.
-  static constexpr uint64_t pow10_significands[87] = {
-      0xfa8fd5a0081c0288, 0xbaaee17fa23ebf76, 0x8b16fb203055ac76,
-      0xcf42894a5dce35ea, 0x9a6bb0aa55653b2d, 0xe61acf033d1a45df,
-      0xab70fe17c79ac6ca, 0xff77b1fcbebcdc4f, 0xbe5691ef416bd60c,
-      0x8dd01fad907ffc3c, 0xd3515c2831559a83, 0x9d71ac8fada6c9b5,
-      0xea9c227723ee8bcb, 0xaecc49914078536d, 0x823c12795db6ce57,
-      0xc21094364dfb5637, 0x9096ea6f3848984f, 0xd77485cb25823ac7,
-      0xa086cfcd97bf97f4, 0xef340a98172aace5, 0xb23867fb2a35b28e,
-      0x84c8d4dfd2c63f3b, 0xc5dd44271ad3cdba, 0x936b9fcebb25c996,
-      0xdbac6c247d62a584, 0xa3ab66580d5fdaf6, 0xf3e2f893dec3f126,
-      0xb5b5ada8aaff80b8, 0x87625f056c7c4a8b, 0xc9bcff6034c13053,
-      0x964e858c91ba2655, 0xdff9772470297ebd, 0xa6dfbd9fb8e5b88f,
-      0xf8a95fcf88747d94, 0xb94470938fa89bcf, 0x8a08f0f8bf0f156b,
-      0xcdb02555653131b6, 0x993fe2c6d07b7fac, 0xe45c10c42a2b3b06,
-      0xaa242499697392d3, 0xfd87b5f28300ca0e, 0xbce5086492111aeb,
-      0x8cbccc096f5088cc, 0xd1b71758e219652c, 0x9c40000000000000,
-      0xe8d4a51000000000, 0xad78ebc5ac620000, 0x813f3978f8940984,
-      0xc097ce7bc90715b3, 0x8f7e32ce7bea5c70, 0xd5d238a4abe98068,
-      0x9f4f2726179a2245, 0xed63a231d4c4fb27, 0xb0de65388cc8ada8,
-      0x83c7088e1aab65db, 0xc45d1df942711d9a, 0x924d692ca61be758,
-      0xda01ee641a708dea, 0xa26da3999aef774a, 0xf209787bb47d6b85,
-      0xb454e4a179dd1877, 0x865b86925b9bc5c2, 0xc83553c5c8965d3d,
-      0x952ab45cfa97a0b3, 0xde469fbd99a05fe3, 0xa59bc234db398c25,
-      0xf6c69a72a3989f5c, 0xb7dcbf5354e9bece, 0x88fcf317f22241e2,
-      0xcc20ce9bd35c78a5, 0x98165af37b2153df, 0xe2a0b5dc971f303a,
-      0xa8d9d1535ce3b396, 0xfb9b7cd9a4a7443c, 0xbb764c4ca7a44410,
-      0x8bab8eefb6409c1a, 0xd01fef10a657842c, 0x9b10a4e5e9913129,
-      0xe7109bfba19c0c9d, 0xac2820d9623bf429, 0x80444b5e7aa7cf85,
-      0xbf21e44003acdd2d, 0x8e679c2f5e44ff8f, 0xd433179d9c8cb841,
-      0x9e19db92b4e31ba9, 0xeb96bf6ebadf77d9, 0xaf87023b9bf0ee6b,
-  };
-
-#if FMT_GCC_VERSION && FMT_GCC_VERSION < 409
-#  pragma GCC diagnostic push
-#  pragma GCC diagnostic ignored "-Wnarrowing"
-#endif
-  // Binary exponents of pow(10, k), for k = -348, -340, ..., 340, corresponding
-  // to significands above.
-  static constexpr int16_t pow10_exponents[87] = {
-      -1220, -1193, -1166, -1140, -1113, -1087, -1060, -1034, -1007, -980, -954,
-      -927,  -901,  -874,  -847,  -821,  -794,  -768,  -741,  -715,  -688, -661,
-      -635,  -608,  -582,  -555,  -529,  -502,  -475,  -449,  -422,  -396, -369,
-      -343,  -316,  -289,  -263,  -236,  -210,  -183,  -157,  -130,  -103, -77,
-      -50,   -24,   3,     30,    56,    83,    109,   136,   162,   189,  216,
-      242,   269,   295,   322,   348,   375,   402,   428,   455,   481,  508,
-      534,   561,   588,   614,   641,   667,   694,   720,   747,   774,  800,
-      827,   853,   880,   907,   933,   960,   986,   1013,  1039,  1066};
-#if FMT_GCC_VERSION && FMT_GCC_VERSION < 409
-#  pragma GCC diagnostic pop
-#endif
-
-  static constexpr uint64_t power_of_10_64[20] = {
-      1, FMT_POWERS_OF_10(1ULL), FMT_POWERS_OF_10(1000000000ULL),
-      10000000000000000000ULL};
-};
-
-// This is a struct rather than an alias to avoid shadowing warnings in gcc.
-struct impl_data : basic_impl_data<> {};
-
-#if __cplusplus < 201703L
-template <typename T>
-constexpr uint64_t basic_impl_data<T>::pow10_significands[];
-template <typename T> constexpr int16_t basic_impl_data<T>::pow10_exponents[];
-template <typename T> constexpr uint64_t basic_impl_data<T>::power_of_10_64[];
-#endif
-
-template <typename T> struct bits {
-  static FMT_CONSTEXPR_DECL const int value =
-      static_cast<int>(sizeof(T) * std::numeric_limits<unsigned char>::digits);
-};
-
-// Returns the number of significand bits in Float excluding the implicit bit.
-template <typename Float> constexpr int num_significand_bits() {
-  // Subtract 1 to account for an implicit most significant bit in the
-  // normalized form.
-  return std::numeric_limits<Float>::digits - 1;
+// Compilers should be able to optimize this into the ror instruction.
+FMT_CONSTEXPR inline uint32_t rotr(uint32_t n, uint32_t r) noexcept {
+  r &= 31;
+  return (n >> r) | (n << (32 - r));
+}
+FMT_CONSTEXPR inline uint64_t rotr(uint64_t n, uint32_t r) noexcept {
+  r &= 63;
+  return (n >> r) | (n << (64 - r));
 }
 
-// A floating-point number f * pow(2, e).
-struct fp {
-  uint64_t f;
-  int e;
-
-  static constexpr const int num_significand_bits = bits<decltype(f)>::value;
-
-  constexpr fp() : f(0), e(0) {}
-  constexpr fp(uint64_t f_val, int e_val) : f(f_val), e(e_val) {}
-
-  // Constructs fp from an IEEE754 floating-point number. It is a template to
-  // prevent compile errors on systems where n is not IEEE754.
-  template <typename Float> explicit FMT_CONSTEXPR fp(Float n) { assign(n); }
-
-  template <typename Float>
-  using is_supported = bool_constant<sizeof(Float) == sizeof(uint64_t) ||
-                                     sizeof(Float) == sizeof(uint32_t)>;
-
-  // Assigns d to this and return true iff predecessor is closer than successor.
-  template <typename Float, FMT_ENABLE_IF(is_supported<Float>::value)>
-  FMT_CONSTEXPR bool assign(Float n) {
-    // Assume float is in the format [sign][exponent][significand].
-    const int num_float_significand_bits =
-        detail::num_significand_bits<Float>();
-    const uint64_t implicit_bit = 1ULL << num_float_significand_bits;
-    const uint64_t significand_mask = implicit_bit - 1;
-    constexpr bool is_double = sizeof(Float) == sizeof(uint64_t);
-    auto u = bit_cast<conditional_t<is_double, uint64_t, uint32_t>>(n);
-    f = u & significand_mask;
-    const uint64_t exponent_mask = (~0ULL >> 1) & ~significand_mask;
-    int biased_e =
-        static_cast<int>((u & exponent_mask) >> num_float_significand_bits);
-    // The predecessor is closer if n is a normalized power of 2 (f == 0) other
-    // than the smallest normalized number (biased_e > 1).
-    bool is_predecessor_closer = f == 0 && biased_e > 1;
-    if (biased_e != 0)
-      f += implicit_bit;
-    else
-      biased_e = 1;  // Subnormals use biased exponent 1 (min exponent).
-    const int exponent_bias = std::numeric_limits<Float>::max_exponent - 1;
-    e = biased_e - exponent_bias - num_float_significand_bits;
-    return is_predecessor_closer;
-  }
-
-  template <typename Float, FMT_ENABLE_IF(!is_supported<Float>::value)>
-  bool assign(Float) {
-    FMT_ASSERT(false, "");
-    return false;
-  }
-};
-
-// Normalizes the value converted from double and multiplied by (1 << SHIFT).
-template <int SHIFT = 0> FMT_CONSTEXPR fp normalize(fp value) {
-  // Handle subnormals.
-  const uint64_t implicit_bit = 1ULL << num_significand_bits<double>();
-  const auto shifted_implicit_bit = implicit_bit << SHIFT;
-  while ((value.f & shifted_implicit_bit) == 0) {
-    value.f <<= 1;
-    --value.e;
-  }
-  // Subtract 1 to account for hidden bit.
-  const auto offset =
-      fp::num_significand_bits - num_significand_bits<double>() - SHIFT - 1;
-  value.f <<= offset;
-  value.e -= offset;
-  return value;
-}
-
-inline bool operator==(fp x, fp y) { return x.f == y.f && x.e == y.e; }
-
-// Computes lhs * rhs / pow(2, 64) rounded to nearest with half-up tie breaking.
-FMT_CONSTEXPR inline uint64_t multiply(uint64_t lhs, uint64_t rhs) {
-#if FMT_USE_INT128
-  auto product = static_cast<__uint128_t>(lhs) * rhs;
-  auto f = static_cast<uint64_t>(product >> 64);
-  return (static_cast<uint64_t>(product) & (1ULL << 63)) != 0 ? f + 1 : f;
-#else
-  // Multiply 32-bit parts of significands.
-  uint64_t mask = (1ULL << 32) - 1;
-  uint64_t a = lhs >> 32, b = lhs & mask;
-  uint64_t c = rhs >> 32, d = rhs & mask;
-  uint64_t ac = a * c, bc = b * c, ad = a * d, bd = b * d;
-  // Compute mid 64-bit of result and round.
-  uint64_t mid = (bd >> 32) + (ad & mask) + (bc & mask) + (1U << 31);
-  return ac + (ad >> 32) + (bc >> 32) + (mid >> 32);
-#endif
-}
-
-FMT_CONSTEXPR inline fp operator*(fp x, fp y) {
-  return {multiply(x.f, y.f), x.e + y.e + 64};
-}
-
-// Returns a cached power of 10 `c_k = c_k.f * pow(2, c_k.e)` such that its
-// (binary) exponent satisfies `min_exponent <= c_k.e <= min_exponent + 28`.
-FMT_CONSTEXPR inline fp get_cached_power(int min_exponent,
-                                         int& pow10_exponent) {
-  const int shift = 32;
-  const auto significand = static_cast<int64_t>(log10_2_significand);
-  int index = static_cast<int>(
-      ((min_exponent + fp::num_significand_bits - 1) * (significand >> shift) +
-       ((int64_t(1) << shift) - 1))  // ceil
-      >> 32                          // arithmetic shift
-  );
-  // Decimal exponent of the first (smallest) cached power of 10.
-  const int first_dec_exp = -348;
-  // Difference between 2 consecutive decimal exponents in cached powers of 10.
-  const int dec_exp_step = 8;
-  index = (index - first_dec_exp - 1) / dec_exp_step + 1;
-  pow10_exponent = first_dec_exp + index * dec_exp_step;
-  return {impl_data::pow10_significands[index],
-          impl_data::pow10_exponents[index]};
-}
-
-// A simple accumulator to hold the sums of terms in bigint::square if uint128_t
-// is not available.
-struct accumulator {
-  uint64_t lower;
-  uint64_t upper;
-
-  constexpr accumulator() : lower(0), upper(0) {}
-  constexpr explicit operator uint32_t() const {
-    return static_cast<uint32_t>(lower);
-  }
-
-  FMT_CONSTEXPR void operator+=(uint64_t n) {
-    lower += n;
-    if (lower < n) ++upper;
-  }
-  FMT_CONSTEXPR void operator>>=(int shift) {
-    FMT_ASSERT(shift == 32, "");
-    (void)shift;
-    lower = (upper << 32) | (lower >> 32);
-    upper >>= 32;
-  }
-};
-
-class bigint {
- private:
-  // A bigint is stored as an array of bigits (big digits), with bigit at index
-  // 0 being the least significant one.
-  using bigit = uint32_t;
-  using double_bigit = uint64_t;
-  enum { bigits_capacity = 32 };
-  basic_memory_buffer<bigit, bigits_capacity> bigits_;
-  int exp_;
-
-  FMT_CONSTEXPR20 bigit operator[](int index) const {
-    return bigits_[to_unsigned(index)];
-  }
-  FMT_CONSTEXPR20 bigit& operator[](int index) {
-    return bigits_[to_unsigned(index)];
-  }
-
-  static FMT_CONSTEXPR_DECL const int bigit_bits = bits<bigit>::value;
-
-  friend struct formatter<bigint>;
-
-  FMT_CONSTEXPR20 void subtract_bigits(int index, bigit other, bigit& borrow) {
-    auto result = static_cast<double_bigit>((*this)[index]) - other - borrow;
-    (*this)[index] = static_cast<bigit>(result);
-    borrow = static_cast<bigit>(result >> (bigit_bits * 2 - 1));
-  }
-
-  FMT_CONSTEXPR20 void remove_leading_zeros() {
-    int num_bigits = static_cast<int>(bigits_.size()) - 1;
-    while (num_bigits > 0 && (*this)[num_bigits] == 0) --num_bigits;
-    bigits_.resize(to_unsigned(num_bigits + 1));
-  }
-
-  // Computes *this -= other assuming aligned bigints and *this >= other.
-  FMT_CONSTEXPR20 void subtract_aligned(const bigint& other) {
-    FMT_ASSERT(other.exp_ >= exp_, "unaligned bigints");
-    FMT_ASSERT(compare(*this, other) >= 0, "");
-    bigit borrow = 0;
-    int i = other.exp_ - exp_;
-    for (size_t j = 0, n = other.bigits_.size(); j != n; ++i, ++j)
-      subtract_bigits(i, other.bigits_[j], borrow);
-    while (borrow > 0) subtract_bigits(i, 0, borrow);
-    remove_leading_zeros();
-  }
-
-  FMT_CONSTEXPR20 void multiply(uint32_t value) {
-    const double_bigit wide_value = value;
-    bigit carry = 0;
-    for (size_t i = 0, n = bigits_.size(); i < n; ++i) {
-      double_bigit result = bigits_[i] * wide_value + carry;
-      bigits_[i] = static_cast<bigit>(result);
-      carry = static_cast<bigit>(result >> bigit_bits);
-    }
-    if (carry != 0) bigits_.push_back(carry);
-  }
-
-  FMT_CONSTEXPR20 void multiply(uint64_t value) {
-    const bigit mask = ~bigit(0);
-    const double_bigit lower = value & mask;
-    const double_bigit upper = value >> bigit_bits;
-    double_bigit carry = 0;
-    for (size_t i = 0, n = bigits_.size(); i < n; ++i) {
-      double_bigit result = bigits_[i] * lower + (carry & mask);
-      carry =
-          bigits_[i] * upper + (result >> bigit_bits) + (carry >> bigit_bits);
-      bigits_[i] = static_cast<bigit>(result);
-    }
-    while (carry != 0) {
-      bigits_.push_back(carry & mask);
-      carry >>= bigit_bits;
-    }
-  }
-
- public:
-  FMT_CONSTEXPR20 bigint() : exp_(0) {}
-  explicit bigint(uint64_t n) { assign(n); }
-  FMT_CONSTEXPR20 ~bigint() {
-    FMT_ASSERT(bigits_.capacity() <= bigits_capacity, "");
-  }
-
-  bigint(const bigint&) = delete;
-  void operator=(const bigint&) = delete;
-
-  FMT_CONSTEXPR20 void assign(const bigint& other) {
-    auto size = other.bigits_.size();
-    bigits_.resize(size);
-    auto data = other.bigits_.data();
-    std::copy(data, data + size, make_checked(bigits_.data(), size));
-    exp_ = other.exp_;
-  }
-
-  FMT_CONSTEXPR20 void assign(uint64_t n) {
-    size_t num_bigits = 0;
-    do {
-      bigits_[num_bigits++] = n & ~bigit(0);
-      n >>= bigit_bits;
-    } while (n != 0);
-    bigits_.resize(num_bigits);
-    exp_ = 0;
-  }
-
-  FMT_CONSTEXPR20 int num_bigits() const {
-    return static_cast<int>(bigits_.size()) + exp_;
-  }
-
-  FMT_NOINLINE FMT_CONSTEXPR20 bigint& operator<<=(int shift) {
-    FMT_ASSERT(shift >= 0, "");
-    exp_ += shift / bigit_bits;
-    shift %= bigit_bits;
-    if (shift == 0) return *this;
-    bigit carry = 0;
-    for (size_t i = 0, n = bigits_.size(); i < n; ++i) {
-      bigit c = bigits_[i] >> (bigit_bits - shift);
-      bigits_[i] = (bigits_[i] << shift) + carry;
-      carry = c;
-    }
-    if (carry != 0) bigits_.push_back(carry);
-    return *this;
-  }
-
-  template <typename Int> FMT_CONSTEXPR20 bigint& operator*=(Int value) {
-    FMT_ASSERT(value > 0, "");
-    multiply(uint32_or_64_or_128_t<Int>(value));
-    return *this;
-  }
-
-  friend FMT_CONSTEXPR20 int compare(const bigint& lhs, const bigint& rhs) {
-    int num_lhs_bigits = lhs.num_bigits(), num_rhs_bigits = rhs.num_bigits();
-    if (num_lhs_bigits != num_rhs_bigits)
-      return num_lhs_bigits > num_rhs_bigits ? 1 : -1;
-    int i = static_cast<int>(lhs.bigits_.size()) - 1;
-    int j = static_cast<int>(rhs.bigits_.size()) - 1;
-    int end = i - j;
-    if (end < 0) end = 0;
-    for (; i >= end; --i, --j) {
-      bigit lhs_bigit = lhs[i], rhs_bigit = rhs[j];
-      if (lhs_bigit != rhs_bigit) return lhs_bigit > rhs_bigit ? 1 : -1;
-    }
-    if (i != j) return i > j ? 1 : -1;
-    return 0;
-  }
-
-  // Returns compare(lhs1 + lhs2, rhs).
-  friend FMT_CONSTEXPR20 int add_compare(const bigint& lhs1, const bigint& lhs2,
-                                         const bigint& rhs) {
-    int max_lhs_bigits = (std::max)(lhs1.num_bigits(), lhs2.num_bigits());
-    int num_rhs_bigits = rhs.num_bigits();
-    if (max_lhs_bigits + 1 < num_rhs_bigits) return -1;
-    if (max_lhs_bigits > num_rhs_bigits) return 1;
-    auto get_bigit = [](const bigint& n, int i) -> bigit {
-      return i >= n.exp_ && i < n.num_bigits() ? n[i - n.exp_] : 0;
-    };
-    double_bigit borrow = 0;
-    int min_exp = (std::min)((std::min)(lhs1.exp_, lhs2.exp_), rhs.exp_);
-    for (int i = num_rhs_bigits - 1; i >= min_exp; --i) {
-      double_bigit sum =
-          static_cast<double_bigit>(get_bigit(lhs1, i)) + get_bigit(lhs2, i);
-      bigit rhs_bigit = get_bigit(rhs, i);
-      if (sum > rhs_bigit + borrow) return 1;
-      borrow = rhs_bigit + borrow - sum;
-      if (borrow > 1) return -1;
-      borrow <<= bigit_bits;
-    }
-    return borrow != 0 ? -1 : 0;
-  }
-
-  // Assigns pow(10, exp) to this bigint.
-  FMT_CONSTEXPR20 void assign_pow10(int exp) {
-    FMT_ASSERT(exp >= 0, "");
-    if (exp == 0) return assign(1);
-    // Find the top bit.
-    int bitmask = 1;
-    while (exp >= bitmask) bitmask <<= 1;
-    bitmask >>= 1;
-    // pow(10, exp) = pow(5, exp) * pow(2, exp). First compute pow(5, exp) by
-    // repeated squaring and multiplication.
-    assign(5);
-    bitmask >>= 1;
-    while (bitmask != 0) {
-      square();
-      if ((exp & bitmask) != 0) *this *= 5;
-      bitmask >>= 1;
-    }
-    *this <<= exp;  // Multiply by pow(2, exp) by shifting.
-  }
-
-  FMT_CONSTEXPR20 void square() {
-    int num_bigits = static_cast<int>(bigits_.size());
-    int num_result_bigits = 2 * num_bigits;
-    basic_memory_buffer<bigit, bigits_capacity> n(std::move(bigits_));
-    bigits_.resize(to_unsigned(num_result_bigits));
-    using accumulator_t = conditional_t<FMT_USE_INT128, uint128_t, accumulator>;
-    auto sum = accumulator_t();
-    for (int bigit_index = 0; bigit_index < num_bigits; ++bigit_index) {
-      // Compute bigit at position bigit_index of the result by adding
-      // cross-product terms n[i] * n[j] such that i + j == bigit_index.
-      for (int i = 0, j = bigit_index; j >= 0; ++i, --j) {
-        // Most terms are multiplied twice which can be optimized in the future.
-        sum += static_cast<double_bigit>(n[i]) * n[j];
-      }
-      (*this)[bigit_index] = static_cast<bigit>(sum);
-      sum >>= bits<bigit>::value;  // Compute the carry.
-    }
-    // Do the same for the top half.
-    for (int bigit_index = num_bigits; bigit_index < num_result_bigits;
-         ++bigit_index) {
-      for (int j = num_bigits - 1, i = bigit_index - j; i < num_bigits;)
-        sum += static_cast<double_bigit>(n[i++]) * n[j--];
-      (*this)[bigit_index] = static_cast<bigit>(sum);
-      sum >>= bits<bigit>::value;
-    }
-    remove_leading_zeros();
-    exp_ *= 2;
-  }
-
-  // If this bigint has a bigger exponent than other, adds trailing zero to make
-  // exponents equal. This simplifies some operations such as subtraction.
-  FMT_CONSTEXPR20 void align(const bigint& other) {
-    int exp_difference = exp_ - other.exp_;
-    if (exp_difference <= 0) return;
-    int num_bigits = static_cast<int>(bigits_.size());
-    bigits_.resize(to_unsigned(num_bigits + exp_difference));
-    for (int i = num_bigits - 1, j = i + exp_difference; i >= 0; --i, --j)
-      bigits_[j] = bigits_[i];
-    std::uninitialized_fill_n(bigits_.data(), exp_difference, 0);
-    exp_ -= exp_difference;
-  }
-
-  // Divides this bignum by divisor, assigning the remainder to this and
-  // returning the quotient.
-  FMT_CONSTEXPR20 int divmod_assign(const bigint& divisor) {
-    FMT_ASSERT(this != &divisor, "");
-    if (compare(*this, divisor) < 0) return 0;
-    FMT_ASSERT(divisor.bigits_[divisor.bigits_.size() - 1u] != 0, "");
-    align(divisor);
-    int quotient = 0;
-    do {
-      subtract_aligned(divisor);
-      ++quotient;
-    } while (compare(*this, divisor) >= 0);
-    return quotient;
-  }
-};
-
-enum class round_direction { unknown, up, down };
-
-// Given the divisor (normally a power of 10), the remainder = v % divisor for
-// some number v and the error, returns whether v should be rounded up, down, or
-// whether the rounding direction can't be determined due to error.
-// error should be less than divisor / 2.
-FMT_CONSTEXPR inline round_direction get_round_direction(uint64_t divisor,
-                                                         uint64_t remainder,
-                                                         uint64_t error) {
-  FMT_ASSERT(remainder < divisor, "");  // divisor - remainder won't overflow.
-  FMT_ASSERT(error < divisor, "");      // divisor - error won't overflow.
-  FMT_ASSERT(error < divisor - error, "");  // error * 2 won't overflow.
-  // Round down if (remainder + error) * 2 <= divisor.
-  if (remainder <= divisor - remainder && error * 2 <= divisor - remainder * 2)
-    return round_direction::down;
-  // Round up if (remainder - error) * 2 >= divisor.
-  if (remainder >= error &&
-      remainder - error >= divisor - (remainder - error)) {
-    return round_direction::up;
-  }
-  return round_direction::unknown;
-}
-
-namespace digits {
-enum result {
-  more,  // Generate more digits.
-  done,  // Done generating digits.
-  error  // Digit generation cancelled due to an error.
-};
-}
-
-struct gen_digits_handler {
-  char* buf;
-  int size;
-  int precision;
-  int exp10;
-  bool fixed;
-
-  FMT_CONSTEXPR digits::result on_digit(char digit, uint64_t divisor,
-                                        uint64_t remainder, uint64_t error,
-                                        bool integral) {
-    FMT_ASSERT(remainder < divisor, "");
-    buf[size++] = digit;
-    if (!integral && error >= remainder) return digits::error;
-    if (size < precision) return digits::more;
-    if (!integral) {
-      // Check if error * 2 < divisor with overflow prevention.
-      // The check is not needed for the integral part because error = 1
-      // and divisor > (1 << 32) there.
-      if (error >= divisor || error >= divisor - error) return digits::error;
-    } else {
-      FMT_ASSERT(error == 1 && divisor > 2, "");
-    }
-    auto dir = get_round_direction(divisor, remainder, error);
-    if (dir != round_direction::up)
-      return dir == round_direction::down ? digits::done : digits::error;
-    ++buf[size - 1];
-    for (int i = size - 1; i > 0 && buf[i] > '9'; --i) {
-      buf[i] = '0';
-      ++buf[i - 1];
-    }
-    if (buf[0] > '9') {
-      buf[0] = '1';
-      if (fixed)
-        buf[size++] = '0';
-      else
-        ++exp10;
-    }
-    return digits::done;
-  }
-};
-
-// Generates output using the Grisu digit-gen algorithm.
-// error: the size of the region (lower, upper) outside of which numbers
-// definitely do not round to value (Delta in Grisu3).
-FMT_INLINE FMT_CONSTEXPR20 digits::result grisu_gen_digits(
-    fp value, uint64_t error, int& exp, gen_digits_handler& handler) {
-  const fp one(1ULL << -value.e, value.e);
-  // The integral part of scaled value (p1 in Grisu) = value / one. It cannot be
-  // zero because it contains a product of two 64-bit numbers with MSB set (due
-  // to normalization) - 1, shifted right by at most 60 bits.
-  auto integral = static_cast<uint32_t>(value.f >> -one.e);
-  FMT_ASSERT(integral != 0, "");
-  FMT_ASSERT(integral == value.f >> -one.e, "");
-  // The fractional part of scaled value (p2 in Grisu) c = value % one.
-  uint64_t fractional = value.f & (one.f - 1);
-  exp = count_digits(integral);  // kappa in Grisu.
-  // Non-fixed formats require at least one digit and no precision adjustment.
-  if (handler.fixed) {
-    // Adjust fixed precision by exponent because it is relative to decimal
-    // point.
-    int precision_offset = exp + handler.exp10;
-    if (precision_offset > 0 &&
-        handler.precision > max_value<int>() - precision_offset) {
-      FMT_THROW(format_error("number is too big"));
-    }
-    handler.precision += precision_offset;
-    // Check if precision is satisfied just by leading zeros, e.g.
-    // format("{:.2f}", 0.001) gives "0.00" without generating any digits.
-    if (handler.precision <= 0) {
-      if (handler.precision < 0) return digits::done;
-      // Divide by 10 to prevent overflow.
-      uint64_t divisor = impl_data::power_of_10_64[exp - 1] << -one.e;
-      auto dir = get_round_direction(divisor, value.f / 10, error * 10);
-      if (dir == round_direction::unknown) return digits::error;
-      handler.buf[handler.size++] = dir == round_direction::up ? '1' : '0';
-      return digits::done;
-    }
-  }
-  // Generate digits for the integral part. This can produce up to 10 digits.
-  do {
-    uint32_t digit = 0;
-    auto divmod_integral = [&](uint32_t divisor) {
-      digit = integral / divisor;
-      integral %= divisor;
-    };
-    // This optimization by Milo Yip reduces the number of integer divisions by
-    // one per iteration.
-    switch (exp) {
-    case 10:
-      divmod_integral(1000000000);
-      break;
-    case 9:
-      divmod_integral(100000000);
-      break;
-    case 8:
-      divmod_integral(10000000);
-      break;
-    case 7:
-      divmod_integral(1000000);
-      break;
-    case 6:
-      divmod_integral(100000);
-      break;
-    case 5:
-      divmod_integral(10000);
-      break;
-    case 4:
-      divmod_integral(1000);
-      break;
-    case 3:
-      divmod_integral(100);
-      break;
-    case 2:
-      divmod_integral(10);
-      break;
-    case 1:
-      digit = integral;
-      integral = 0;
-      break;
-    default:
-      FMT_ASSERT(false, "invalid number of digits");
-    }
-    --exp;
-    auto remainder = (static_cast<uint64_t>(integral) << -one.e) + fractional;
-    auto result = handler.on_digit(static_cast<char>('0' + digit),
-                                   impl_data::power_of_10_64[exp] << -one.e,
-                                   remainder, error, true);
-    if (result != digits::more) return result;
-  } while (exp > 0);
-  // Generate digits for the fractional part.
-  for (;;) {
-    fractional *= 10;
-    error *= 10;
-    char digit = static_cast<char>('0' + (fractional >> -one.e));
-    fractional &= one.f - 1;
-    --exp;
-    auto result = handler.on_digit(digit, one.f, fractional, error, false);
-    if (result != digits::more) return result;
-  }
-}
-
-// A 128-bit integer type used internally,
-struct uint128_wrapper {
-  uint128_wrapper() = default;
-
-#if FMT_USE_INT128
-  uint128_t internal_;
-
-  constexpr uint128_wrapper(uint64_t high, uint64_t low) FMT_NOEXCEPT
-      : internal_{static_cast<uint128_t>(low) |
-                  (static_cast<uint128_t>(high) << 64)} {}
-
-  constexpr uint128_wrapper(uint128_t u) : internal_{u} {}
-
-  constexpr uint64_t high() const FMT_NOEXCEPT {
-    return uint64_t(internal_ >> 64);
-  }
-  constexpr uint64_t low() const FMT_NOEXCEPT { return uint64_t(internal_); }
-
-  uint128_wrapper& operator+=(uint64_t n) FMT_NOEXCEPT {
-    internal_ += n;
-    return *this;
-  }
-#else
-  uint64_t high_;
-  uint64_t low_;
-
-  constexpr uint128_wrapper(uint64_t high, uint64_t low) FMT_NOEXCEPT
-      : high_{high},
-        low_{low} {}
-
-  constexpr uint64_t high() const FMT_NOEXCEPT { return high_; }
-  constexpr uint64_t low() const FMT_NOEXCEPT { return low_; }
-
-  uint128_wrapper& operator+=(uint64_t n) FMT_NOEXCEPT {
-#  if defined(_MSC_VER) && defined(_M_X64)
-    unsigned char carry = _addcarry_u64(0, low_, n, &low_);
-    _addcarry_u64(carry, high_, 0, &high_);
-    return *this;
-#  else
-    uint64_t sum = low_ + n;
-    high_ += (sum < low_ ? 1 : 0);
-    low_ = sum;
-    return *this;
-#  endif
-  }
-#endif
-};
-
-// Implementation of Dragonbox algorithm: https://github.com/jk-jeon/dragonbox.
-namespace dragonbox {
 // Computes 128-bit result of multiplication of two 64-bit unsigned integers.
-inline uint128_wrapper umul128(uint64_t x, uint64_t y) FMT_NOEXCEPT {
+inline uint128_fallback umul128(uint64_t x, uint64_t y) noexcept {
 #if FMT_USE_INT128
-  return static_cast<uint128_t>(x) * static_cast<uint128_t>(y);
+  auto p = static_cast<uint128_opt>(x) * static_cast<uint128_opt>(y);
+  return {static_cast<uint64_t>(p >> 64), static_cast<uint64_t>(p)};
 #elif defined(_MSC_VER) && defined(_M_X64)
-  uint128_wrapper result;
-  result.low_ = _umul128(x, y, &result.high_);
+  auto result = uint128_fallback();
+  result.lo_ = _umul128(x, y, &result.hi_);
   return result;
 #else
-  const uint64_t mask = (uint64_t(1) << 32) - uint64_t(1);
+  const uint64_t mask = static_cast<uint64_t>(max_value<uint32_t>());
 
   uint64_t a = x >> 32;
   uint64_t b = x & mask;
@@ -863,10 +172,12 @@ inline uint128_wrapper umul128(uint64_t x, uint64_t y) FMT_NOEXCEPT {
 #endif
 }
 
+// Implementation of Dragonbox algorithm: https://github.com/jk-jeon/dragonbox.
+namespace dragonbox {
 // Computes upper 64 bits of multiplication of two 64-bit unsigned integers.
-inline uint64_t umul128_upper64(uint64_t x, uint64_t y) FMT_NOEXCEPT {
+inline uint64_t umul128_upper64(uint64_t x, uint64_t y) noexcept {
 #if FMT_USE_INT128
-  auto p = static_cast<uint128_t>(x) * static_cast<uint128_t>(y);
+  auto p = static_cast<uint128_opt>(x) * static_cast<uint128_opt>(y);
   return static_cast<uint64_t>(p >> 64);
 #elif defined(_MSC_VER) && defined(_M_X64)
   return __umulh(x, y);
@@ -875,190 +186,105 @@ inline uint64_t umul128_upper64(uint64_t x, uint64_t y) FMT_NOEXCEPT {
 #endif
 }
 
-// Computes upper 64 bits of multiplication of a 64-bit unsigned integer and a
+// Computes upper 128 bits of multiplication of a 64-bit unsigned integer and a
 // 128-bit unsigned integer.
-inline uint64_t umul192_upper64(uint64_t x, uint128_wrapper y) FMT_NOEXCEPT {
-  uint128_wrapper g0 = umul128(x, y.high());
-  g0 += umul128_upper64(x, y.low());
-  return g0.high();
+inline uint128_fallback umul192_upper128(uint64_t x,
+                                         uint128_fallback y) noexcept {
+  uint128_fallback r = umul128(x, y.high());
+  r += umul128_upper64(x, y.low());
+  return r;
 }
 
-// Computes upper 32 bits of multiplication of a 32-bit unsigned integer and a
+// Computes upper 64 bits of multiplication of a 32-bit unsigned integer and a
 // 64-bit unsigned integer.
-inline uint32_t umul96_upper32(uint32_t x, uint64_t y) FMT_NOEXCEPT {
-  return static_cast<uint32_t>(umul128_upper64(x, y));
+inline uint64_t umul96_upper64(uint32_t x, uint64_t y) noexcept {
+  return umul128_upper64(static_cast<uint64_t>(x) << 32, y);
 }
 
-// Computes middle 64 bits of multiplication of a 64-bit unsigned integer and a
+// Computes lower 128 bits of multiplication of a 64-bit unsigned integer and a
 // 128-bit unsigned integer.
-inline uint64_t umul192_middle64(uint64_t x, uint128_wrapper y) FMT_NOEXCEPT {
-  uint64_t g01 = x * y.high();
-  uint64_t g10 = umul128_upper64(x, y.low());
-  return g01 + g10;
+inline uint128_fallback umul192_lower128(uint64_t x,
+                                         uint128_fallback y) noexcept {
+  uint64_t high = x * y.high();
+  uint128_fallback high_low = umul128(x, y.low());
+  return {high + high_low.high(), high_low.low()};
 }
 
 // Computes lower 64 bits of multiplication of a 32-bit unsigned integer and a
 // 64-bit unsigned integer.
-inline uint64_t umul96_lower64(uint32_t x, uint64_t y) FMT_NOEXCEPT {
+inline uint64_t umul96_lower64(uint32_t x, uint64_t y) noexcept {
   return x * y;
 }
 
-// Computes floor(log10(pow(2, e))) for e in [-1700, 1700] using the method from
-// https://fmt.dev/papers/Grisu-Exact.pdf#page=5, section 3.4.
-inline int floor_log10_pow2(int e) FMT_NOEXCEPT {
-  FMT_ASSERT(e <= 1700 && e >= -1700, "too large exponent");
-  const int shift = 22;
-  return (e * static_cast<int>(log10_2_significand >> (64 - shift))) >> shift;
+// Computes floor(log10(pow(2, e))) for e in [-2620, 2620] using the method from
+// https://fmt.dev/papers/Dragonbox.pdf#page=28, section 6.1.
+inline int floor_log10_pow2(int e) noexcept {
+  FMT_ASSERT(e <= 2620 && e >= -2620, "too large exponent");
+  static_assert((-1 >> 1) == -1, "right shift is not arithmetic");
+  return (e * 315653) >> 20;
 }
 
 // Various fast log computations.
-inline int floor_log2_pow10(int e) FMT_NOEXCEPT {
+inline int floor_log2_pow10(int e) noexcept {
   FMT_ASSERT(e <= 1233 && e >= -1233, "too large exponent");
-  const uint64_t log2_10_integer_part = 3;
-  const uint64_t log2_10_fractional_digits = 0x5269e12f346e2bf9;
-  const int shift_amount = 19;
-  return (e * static_cast<int>(
-                  (log2_10_integer_part << shift_amount) |
-                  (log2_10_fractional_digits >> (64 - shift_amount)))) >>
-         shift_amount;
+  return (e * 1741647) >> 19;
 }
-inline int floor_log10_pow2_minus_log10_4_over_3(int e) FMT_NOEXCEPT {
-  FMT_ASSERT(e <= 1700 && e >= -1700, "too large exponent");
-  const uint64_t log10_4_over_3_fractional_digits = 0x1ffbfc2bbc780375;
-  const int shift_amount = 22;
-  return (e * static_cast<int>(log10_2_significand >> (64 - shift_amount)) -
-          static_cast<int>(log10_4_over_3_fractional_digits >>
-                           (64 - shift_amount))) >>
-         shift_amount;
+inline int floor_log10_pow2_minus_log10_4_over_3(int e) noexcept {
+  FMT_ASSERT(e <= 2936 && e >= -2985, "too large exponent");
+  return (e * 631305 - 261663) >> 21;
 }
 
-// Returns true iff x is divisible by pow(2, exp).
-inline bool divisible_by_power_of_2(uint32_t x, int exp) FMT_NOEXCEPT {
-  FMT_ASSERT(exp >= 1, "");
-  FMT_ASSERT(x != 0, "");
-#ifdef FMT_BUILTIN_CTZ
-  return FMT_BUILTIN_CTZ(x) >= exp;
-#else
-  return exp < num_bits<uint32_t>() && x == ((x >> exp) << exp);
-#endif
-}
-inline bool divisible_by_power_of_2(uint64_t x, int exp) FMT_NOEXCEPT {
-  FMT_ASSERT(exp >= 1, "");
-  FMT_ASSERT(x != 0, "");
-#ifdef FMT_BUILTIN_CTZLL
-  return FMT_BUILTIN_CTZLL(x) >= exp;
-#else
-  return exp < num_bits<uint64_t>() && x == ((x >> exp) << exp);
-#endif
-}
+static constexpr struct {
+  uint32_t divisor;
+  int shift_amount;
+} div_small_pow10_infos[] = {{10, 16}, {100, 16}};
 
-// Table entry type for divisibility test.
-template <typename T> struct divtest_table_entry {
-  T mod_inv;
-  T max_quotient;
-};
-
-// Returns true iff x is divisible by pow(5, exp).
-inline bool divisible_by_power_of_5(uint32_t x, int exp) FMT_NOEXCEPT {
-  FMT_ASSERT(exp <= 10, "too large exponent");
-  static constexpr const divtest_table_entry<uint32_t> divtest_table[] = {
-      {0x00000001, 0xffffffff}, {0xcccccccd, 0x33333333},
-      {0xc28f5c29, 0x0a3d70a3}, {0x26e978d5, 0x020c49ba},
-      {0x3afb7e91, 0x0068db8b}, {0x0bcbe61d, 0x0014f8b5},
-      {0x68c26139, 0x000431bd}, {0xae8d46a5, 0x0000d6bf},
-      {0x22e90e21, 0x00002af3}, {0x3a2e9c6d, 0x00000897},
-      {0x3ed61f49, 0x000001b7}};
-  return x * divtest_table[exp].mod_inv <= divtest_table[exp].max_quotient;
-}
-inline bool divisible_by_power_of_5(uint64_t x, int exp) FMT_NOEXCEPT {
-  FMT_ASSERT(exp <= 23, "too large exponent");
-  static constexpr const divtest_table_entry<uint64_t> divtest_table[] = {
-      {0x0000000000000001, 0xffffffffffffffff},
-      {0xcccccccccccccccd, 0x3333333333333333},
-      {0x8f5c28f5c28f5c29, 0x0a3d70a3d70a3d70},
-      {0x1cac083126e978d5, 0x020c49ba5e353f7c},
-      {0xd288ce703afb7e91, 0x0068db8bac710cb2},
-      {0x5d4e8fb00bcbe61d, 0x0014f8b588e368f0},
-      {0x790fb65668c26139, 0x000431bde82d7b63},
-      {0xe5032477ae8d46a5, 0x0000d6bf94d5e57a},
-      {0xc767074b22e90e21, 0x00002af31dc46118},
-      {0x8e47ce423a2e9c6d, 0x0000089705f4136b},
-      {0x4fa7f60d3ed61f49, 0x000001b7cdfd9d7b},
-      {0x0fee64690c913975, 0x00000057f5ff85e5},
-      {0x3662e0e1cf503eb1, 0x000000119799812d},
-      {0xa47a2cf9f6433fbd, 0x0000000384b84d09},
-      {0x54186f653140a659, 0x00000000b424dc35},
-      {0x7738164770402145, 0x0000000024075f3d},
-      {0xe4a4d1417cd9a041, 0x000000000734aca5},
-      {0xc75429d9e5c5200d, 0x000000000170ef54},
-      {0xc1773b91fac10669, 0x000000000049c977},
-      {0x26b172506559ce15, 0x00000000000ec1e4},
-      {0xd489e3a9addec2d1, 0x000000000002f394},
-      {0x90e860bb892c8d5d, 0x000000000000971d},
-      {0x502e79bf1b6f4f79, 0x0000000000001e39},
-      {0xdcd618596be30fe5, 0x000000000000060b}};
-  return x * divtest_table[exp].mod_inv <= divtest_table[exp].max_quotient;
-}
-
-#define LAMMPS_WORKAROUND_FOR_DPCXX 1
-// Replaces n by floor(n / pow(5, N)) returning true if and only if n is
-// divisible by pow(5, N).
-// Precondition: n <= 2 * pow(5, N + 1).
+// Replaces n by floor(n / pow(10, N)) returning true if and only if n is
+// divisible by pow(10, N).
+// Precondition: n <= pow(10, N + 1).
 template <int N>
-bool check_divisibility_and_divide_by_pow5(uint32_t& n) FMT_NOEXCEPT {
-#if defined(LAMMPS_WORKAROUND_FOR_DPCXX)
-  struct infos1 {
-    uint32_t magic_number;
-    int bits_for_comparison;
-    uint32_t threshold;
-    int shift_amount;
-  };
-  static constexpr infos1 infos[] = {{0xcccd, 16, 0x3333, 18}, {0xa429, 8, 0x0a, 20}};
-#else
-  static constexpr struct {
-    uint32_t magic_number;
-    int bits_for_comparison;
-    uint32_t threshold;
-    int shift_amount;
-  } infos[] = {{0xcccd, 16, 0x3333, 18}, {0xa429, 8, 0x0a, 20}};
-#endif
-  constexpr auto info = infos[N - 1];
-  n *= info.magic_number;
-  const uint32_t comparison_mask = (1u << info.bits_for_comparison) - 1;
-  bool result = (n & comparison_mask) <= info.threshold;
+bool check_divisibility_and_divide_by_pow10(uint32_t& n) noexcept {
+  // The numbers below are chosen such that:
+  //   1. floor(n/d) = floor(nm / 2^k) where d=10 or d=100,
+  //   2. nm mod 2^k < m if and only if n is divisible by d,
+  // where m is magic_number, k is shift_amount
+  // and d is divisor.
+  //
+  // Item 1 is a common technique of replacing division by a constant with
+  // multiplication, see e.g. "Division by Invariant Integers Using
+  // Multiplication" by Granlund and Montgomery (1994). magic_number (m) is set
+  // to ceil(2^k/d) for large enough k.
+  // The idea for item 2 originates from Schubfach.
+  constexpr auto info = div_small_pow10_infos[N - 1];
+  FMT_ASSERT(n <= info.divisor * 10, "n is too large");
+  constexpr uint32_t magic_number =
+      (1u << info.shift_amount) / info.divisor + 1;
+  n *= magic_number;
+  const uint32_t comparison_mask = (1u << info.shift_amount) - 1;
+  bool result = (n & comparison_mask) < magic_number;
   n >>= info.shift_amount;
   return result;
 }
 
 // Computes floor(n / pow(10, N)) for small n and N.
 // Precondition: n <= pow(10, N + 1).
-template <int N> uint32_t small_division_by_pow10(uint32_t n) FMT_NOEXCEPT {
-#if defined(LAMMPS_WORKAROUND_FOR_DPCXX)
-  struct infos2 {
-    uint32_t magic_number;
-    int shift_amount;
-    uint32_t divisor_times_10;
-  };
-  static constexpr infos2 infos[] = {{0xcccd, 19, 100}, {0xa3d8, 22, 1000}};
-#else
-  static constexpr struct {
-    uint32_t magic_number;
-    int shift_amount;
-    uint32_t divisor_times_10;
-  } infos[] = {{0xcccd, 19, 100}, {0xa3d8, 22, 1000}};
-#endif
-  constexpr auto info = infos[N - 1];
-  FMT_ASSERT(n <= info.divisor_times_10, "n is too large");
-  return n * info.magic_number >> info.shift_amount;
+template <int N> uint32_t small_division_by_pow10(uint32_t n) noexcept {
+  constexpr auto info = div_small_pow10_infos[N - 1];
+  FMT_ASSERT(n <= info.divisor * 10, "n is too large");
+  constexpr uint32_t magic_number =
+      (1u << info.shift_amount) / info.divisor + 1;
+  return (n * magic_number) >> info.shift_amount;
 }
 
 // Computes floor(n / 10^(kappa + 1)) (float)
-inline uint32_t divide_by_10_to_kappa_plus_1(uint32_t n) FMT_NOEXCEPT {
-  return n / float_info<float>::big_divisor;
+inline uint32_t divide_by_10_to_kappa_plus_1(uint32_t n) noexcept {
+  // 1374389535 = ceil(2^37/100)
+  return static_cast<uint32_t>((static_cast<uint64_t>(n) * 1374389535) >> 37);
 }
 // Computes floor(n / 10^(kappa + 1)) (double)
-inline uint64_t divide_by_10_to_kappa_plus_1(uint64_t n) FMT_NOEXCEPT {
-  return umul128_upper64(n, 0x83126e978d4fdf3c) >> 9;
+inline uint64_t divide_by_10_to_kappa_plus_1(uint64_t n) noexcept {
+  // 2361183241434822607 = ceil(2^(64+7)/1000)
+  return umul128_upper64(n, 2361183241434822607ull) >> 7;
 }
 
 // Various subroutines using pow10 cache
@@ -1068,7 +294,7 @@ template <> struct cache_accessor<float> {
   using carrier_uint = float_info<float>::carrier_uint;
   using cache_entry_type = uint64_t;
 
-  static uint64_t get_cached_power(int k) FMT_NOEXCEPT {
+  static uint64_t get_cached_power(int k) noexcept {
     FMT_ASSERT(k >= float_info<float>::min_k && k <= float_info<float>::max_k,
                "k is out of range");
     static constexpr const uint64_t pow10_significands[] = {
@@ -1091,54 +317,65 @@ template <> struct cache_accessor<float> {
         0xb1a2bc2ec5000000, 0xde0b6b3a76400000, 0x8ac7230489e80000,
         0xad78ebc5ac620000, 0xd8d726b7177a8000, 0x878678326eac9000,
         0xa968163f0a57b400, 0xd3c21bcecceda100, 0x84595161401484a0,
-        0xa56fa5b99019a5c8, 0xcecb8f27f4200f3a, 0x813f3978f8940984,
-        0xa18f07d736b90be5, 0xc9f2c9cd04674ede, 0xfc6f7c4045812296,
-        0x9dc5ada82b70b59d, 0xc5371912364ce305, 0xf684df56c3e01bc6,
-        0x9a130b963a6c115c, 0xc097ce7bc90715b3, 0xf0bdc21abb48db20,
-        0x96769950b50d88f4, 0xbc143fa4e250eb31, 0xeb194f8e1ae525fd,
-        0x92efd1b8d0cf37be, 0xb7abc627050305ad, 0xe596b7b0c643c719,
-        0x8f7e32ce7bea5c6f, 0xb35dbf821ae4f38b, 0xe0352f62a19e306e};
+        0xa56fa5b99019a5c8, 0xcecb8f27f4200f3a, 0x813f3978f8940985,
+        0xa18f07d736b90be6, 0xc9f2c9cd04674edf, 0xfc6f7c4045812297,
+        0x9dc5ada82b70b59e, 0xc5371912364ce306, 0xf684df56c3e01bc7,
+        0x9a130b963a6c115d, 0xc097ce7bc90715b4, 0xf0bdc21abb48db21,
+        0x96769950b50d88f5, 0xbc143fa4e250eb32, 0xeb194f8e1ae525fe,
+        0x92efd1b8d0cf37bf, 0xb7abc627050305ae, 0xe596b7b0c643c71a,
+        0x8f7e32ce7bea5c70, 0xb35dbf821ae4f38c, 0xe0352f62a19e306f};
     return pow10_significands[k - float_info<float>::min_k];
   }
 
-  static carrier_uint compute_mul(carrier_uint u,
-                                  const cache_entry_type& cache) FMT_NOEXCEPT {
-    return umul96_upper32(u, cache);
+  struct compute_mul_result {
+    carrier_uint result;
+    bool is_integer;
+  };
+  struct compute_mul_parity_result {
+    bool parity;
+    bool is_integer;
+  };
+
+  static compute_mul_result compute_mul(
+      carrier_uint u, const cache_entry_type& cache) noexcept {
+    auto r = umul96_upper64(u, cache);
+    return {static_cast<carrier_uint>(r >> 32),
+            static_cast<carrier_uint>(r) == 0};
   }
 
   static uint32_t compute_delta(const cache_entry_type& cache,
-                                int beta_minus_1) FMT_NOEXCEPT {
-    return static_cast<uint32_t>(cache >> (64 - 1 - beta_minus_1));
+                                int beta) noexcept {
+    return static_cast<uint32_t>(cache >> (64 - 1 - beta));
   }
 
-  static bool compute_mul_parity(carrier_uint two_f,
-                                 const cache_entry_type& cache,
-                                 int beta_minus_1) FMT_NOEXCEPT {
-    FMT_ASSERT(beta_minus_1 >= 1, "");
-    FMT_ASSERT(beta_minus_1 < 64, "");
+  static compute_mul_parity_result compute_mul_parity(
+      carrier_uint two_f, const cache_entry_type& cache, int beta) noexcept {
+    FMT_ASSERT(beta >= 1, "");
+    FMT_ASSERT(beta < 64, "");
 
-    return ((umul96_lower64(two_f, cache) >> (64 - beta_minus_1)) & 1) != 0;
+    auto r = umul96_lower64(two_f, cache);
+    return {((r >> (64 - beta)) & 1) != 0,
+            static_cast<uint32_t>(r >> (32 - beta)) == 0};
   }
 
   static carrier_uint compute_left_endpoint_for_shorter_interval_case(
-      const cache_entry_type& cache, int beta_minus_1) FMT_NOEXCEPT {
+      const cache_entry_type& cache, int beta) noexcept {
     return static_cast<carrier_uint>(
-        (cache - (cache >> (float_info<float>::significand_bits + 2))) >>
-        (64 - float_info<float>::significand_bits - 1 - beta_minus_1));
+        (cache - (cache >> (num_significand_bits<float>() + 2))) >>
+        (64 - num_significand_bits<float>() - 1 - beta));
   }
 
   static carrier_uint compute_right_endpoint_for_shorter_interval_case(
-      const cache_entry_type& cache, int beta_minus_1) FMT_NOEXCEPT {
+      const cache_entry_type& cache, int beta) noexcept {
     return static_cast<carrier_uint>(
-        (cache + (cache >> (float_info<float>::significand_bits + 1))) >>
-        (64 - float_info<float>::significand_bits - 1 - beta_minus_1));
+        (cache + (cache >> (num_significand_bits<float>() + 1))) >>
+        (64 - num_significand_bits<float>() - 1 - beta));
   }
 
   static carrier_uint compute_round_up_for_shorter_interval_case(
-      const cache_entry_type& cache, int beta_minus_1) FMT_NOEXCEPT {
+      const cache_entry_type& cache, int beta) noexcept {
     return (static_cast<carrier_uint>(
-                cache >>
-                (64 - float_info<float>::significand_bits - 2 - beta_minus_1)) +
+                cache >> (64 - num_significand_bits<float>() - 2 - beta)) +
             1) /
            2;
   }
@@ -1146,13 +383,13 @@ template <> struct cache_accessor<float> {
 
 template <> struct cache_accessor<double> {
   using carrier_uint = float_info<double>::carrier_uint;
-  using cache_entry_type = uint128_wrapper;
+  using cache_entry_type = uint128_fallback;
 
-  static uint128_wrapper get_cached_power(int k) FMT_NOEXCEPT {
+  static uint128_fallback get_cached_power(int k) noexcept {
     FMT_ASSERT(k >= float_info<double>::min_k && k <= float_info<double>::max_k,
                "k is out of range");
 
-    static constexpr const uint128_wrapper pow10_significands[] = {
+    static constexpr const uint128_fallback pow10_significands[] = {
 #if FMT_USE_FULL_CACHE_DRAGONBOX
       {0xff77b1fcbebcdc4f, 0x25e8e89c13bb0f7b},
       {0x9faacf3df73609b1, 0x77b191618c54e9ad},
@@ -1502,278 +739,278 @@ template <> struct cache_accessor<double> {
       {0x85a36366eb71f041, 0x47a6da2b7f864750},
       {0xa70c3c40a64e6c51, 0x999090b65f67d924},
       {0xd0cf4b50cfe20765, 0xfff4b4e3f741cf6d},
-      {0x82818f1281ed449f, 0xbff8f10e7a8921a4},
-      {0xa321f2d7226895c7, 0xaff72d52192b6a0d},
-      {0xcbea6f8ceb02bb39, 0x9bf4f8a69f764490},
-      {0xfee50b7025c36a08, 0x02f236d04753d5b4},
-      {0x9f4f2726179a2245, 0x01d762422c946590},
-      {0xc722f0ef9d80aad6, 0x424d3ad2b7b97ef5},
-      {0xf8ebad2b84e0d58b, 0xd2e0898765a7deb2},
-      {0x9b934c3b330c8577, 0x63cc55f49f88eb2f},
-      {0xc2781f49ffcfa6d5, 0x3cbf6b71c76b25fb},
-      {0xf316271c7fc3908a, 0x8bef464e3945ef7a},
-      {0x97edd871cfda3a56, 0x97758bf0e3cbb5ac},
-      {0xbde94e8e43d0c8ec, 0x3d52eeed1cbea317},
-      {0xed63a231d4c4fb27, 0x4ca7aaa863ee4bdd},
-      {0x945e455f24fb1cf8, 0x8fe8caa93e74ef6a},
-      {0xb975d6b6ee39e436, 0xb3e2fd538e122b44},
-      {0xe7d34c64a9c85d44, 0x60dbbca87196b616},
-      {0x90e40fbeea1d3a4a, 0xbc8955e946fe31cd},
-      {0xb51d13aea4a488dd, 0x6babab6398bdbe41},
-      {0xe264589a4dcdab14, 0xc696963c7eed2dd1},
-      {0x8d7eb76070a08aec, 0xfc1e1de5cf543ca2},
-      {0xb0de65388cc8ada8, 0x3b25a55f43294bcb},
-      {0xdd15fe86affad912, 0x49ef0eb713f39ebe},
-      {0x8a2dbf142dfcc7ab, 0x6e3569326c784337},
-      {0xacb92ed9397bf996, 0x49c2c37f07965404},
-      {0xd7e77a8f87daf7fb, 0xdc33745ec97be906},
-      {0x86f0ac99b4e8dafd, 0x69a028bb3ded71a3},
-      {0xa8acd7c0222311bc, 0xc40832ea0d68ce0c},
-      {0xd2d80db02aabd62b, 0xf50a3fa490c30190},
-      {0x83c7088e1aab65db, 0x792667c6da79e0fa},
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+      {0xa4b8cab1a1563f52, 0x577001b891185939},
+      {0xcde6fd5e09abcf26, 0xed4c0226b55e6f87},
+      {0x80b05e5ac60b6178, 0x544f8158315b05b5},
+      {0xa0dc75f1778e39d6, 0x696361ae3db1c722},
+      {0xc913936dd571c84c, 0x03bc3a19cd1e38ea},
+      {0xfb5878494ace3a5f, 0x04ab48a04065c724},
+      {0x9d174b2dcec0e47b, 0x62eb0d64283f9c77},
+      {0xc45d1df942711d9a, 0x3ba5d0bd324f8395},
+      {0xf5746577930d6500, 0xca8f44ec7ee3647a},
+      {0x9968bf6abbe85f20, 0x7e998b13cf4e1ecc},
+      {0xbfc2ef456ae276e8, 0x9e3fedd8c321a67f},
+      {0xefb3ab16c59b14a2, 0xc5cfe94ef3ea101f},
+      {0x95d04aee3b80ece5, 0xbba1f1d158724a13},
+      {0xbb445da9ca61281f, 0x2a8a6e45ae8edc98},
+      {0xea1575143cf97226, 0xf52d09d71a3293be},
+      {0x924d692ca61be758, 0x593c2626705f9c57},
+      {0xb6e0c377cfa2e12e, 0x6f8b2fb00c77836d},
+      {0xe498f455c38b997a, 0x0b6dfb9c0f956448},
+      {0x8edf98b59a373fec, 0x4724bd4189bd5ead},
+      {0xb2977ee300c50fe7, 0x58edec91ec2cb658},
+      {0xdf3d5e9bc0f653e1, 0x2f2967b66737e3ee},
+      {0x8b865b215899f46c, 0xbd79e0d20082ee75},
+      {0xae67f1e9aec07187, 0xecd8590680a3aa12},
+      {0xda01ee641a708de9, 0xe80e6f4820cc9496},
+      {0x884134fe908658b2, 0x3109058d147fdcde},
+      {0xaa51823e34a7eede, 0xbd4b46f0599fd416},
+      {0xd4e5e2cdc1d1ea96, 0x6c9e18ac7007c91b},
+      {0x850fadc09923329e, 0x03e2cf6bc604ddb1},
+      {0xa6539930bf6bff45, 0x84db8346b786151d},
+      {0xcfe87f7cef46ff16, 0xe612641865679a64},
+      {0x81f14fae158c5f6e, 0x4fcb7e8f3f60c07f},
+      {0xa26da3999aef7749, 0xe3be5e330f38f09e},
+      {0xcb090c8001ab551c, 0x5cadf5bfd3072cc6},
+      {0xfdcb4fa002162a63, 0x73d9732fc7c8f7f7},
+      {0x9e9f11c4014dda7e, 0x2867e7fddcdd9afb},
+      {0xc646d63501a1511d, 0xb281e1fd541501b9},
+      {0xf7d88bc24209a565, 0x1f225a7ca91a4227},
+      {0x9ae757596946075f, 0x3375788de9b06959},
+      {0xc1a12d2fc3978937, 0x0052d6b1641c83af},
+      {0xf209787bb47d6b84, 0xc0678c5dbd23a49b},
+      {0x9745eb4d50ce6332, 0xf840b7ba963646e1},
+      {0xbd176620a501fbff, 0xb650e5a93bc3d899},
+      {0xec5d3fa8ce427aff, 0xa3e51f138ab4cebf},
+      {0x93ba47c980e98cdf, 0xc66f336c36b10138},
+      {0xb8a8d9bbe123f017, 0xb80b0047445d4185},
+      {0xe6d3102ad96cec1d, 0xa60dc059157491e6},
+      {0x9043ea1ac7e41392, 0x87c89837ad68db30},
+      {0xb454e4a179dd1877, 0x29babe4598c311fc},
+      {0xe16a1dc9d8545e94, 0xf4296dd6fef3d67b},
+      {0x8ce2529e2734bb1d, 0x1899e4a65f58660d},
+      {0xb01ae745b101e9e4, 0x5ec05dcff72e7f90},
+      {0xdc21a1171d42645d, 0x76707543f4fa1f74},
+      {0x899504ae72497eba, 0x6a06494a791c53a9},
+      {0xabfa45da0edbde69, 0x0487db9d17636893},
+      {0xd6f8d7509292d603, 0x45a9d2845d3c42b7},
+      {0x865b86925b9bc5c2, 0x0b8a2392ba45a9b3},
+      {0xa7f26836f282b732, 0x8e6cac7768d7141f},
+      {0xd1ef0244af2364ff, 0x3207d795430cd927},
+      {0x8335616aed761f1f, 0x7f44e6bd49e807b9},
+      {0xa402b9c5a8d3a6e7, 0x5f16206c9c6209a7},
+      {0xcd036837130890a1, 0x36dba887c37a8c10},
+      {0x802221226be55a64, 0xc2494954da2c978a},
+      {0xa02aa96b06deb0fd, 0xf2db9baa10b7bd6d},
+      {0xc83553c5c8965d3d, 0x6f92829494e5acc8},
+      {0xfa42a8b73abbf48c, 0xcb772339ba1f17fa},
+      {0x9c69a97284b578d7, 0xff2a760414536efc},
+      {0xc38413cf25e2d70d, 0xfef5138519684abb},
+      {0xf46518c2ef5b8cd1, 0x7eb258665fc25d6a},
+      {0x98bf2f79d5993802, 0xef2f773ffbd97a62},
+      {0xbeeefb584aff8603, 0xaafb550ffacfd8fb},
+      {0xeeaaba2e5dbf6784, 0x95ba2a53f983cf39},
+      {0x952ab45cfa97a0b2, 0xdd945a747bf26184},
+      {0xba756174393d88df, 0x94f971119aeef9e5},
+      {0xe912b9d1478ceb17, 0x7a37cd5601aab85e},
+      {0x91abb422ccb812ee, 0xac62e055c10ab33b},
+      {0xb616a12b7fe617aa, 0x577b986b314d600a},
+      {0xe39c49765fdf9d94, 0xed5a7e85fda0b80c},
+      {0x8e41ade9fbebc27d, 0x14588f13be847308},
+      {0xb1d219647ae6b31c, 0x596eb2d8ae258fc9},
+      {0xde469fbd99a05fe3, 0x6fca5f8ed9aef3bc},
+      {0x8aec23d680043bee, 0x25de7bb9480d5855},
+      {0xada72ccc20054ae9, 0xaf561aa79a10ae6b},
+      {0xd910f7ff28069da4, 0x1b2ba1518094da05},
+      {0x87aa9aff79042286, 0x90fb44d2f05d0843},
+      {0xa99541bf57452b28, 0x353a1607ac744a54},
+      {0xd3fa922f2d1675f2, 0x42889b8997915ce9},
+      {0x847c9b5d7c2e09b7, 0x69956135febada12},
+      {0xa59bc234db398c25, 0x43fab9837e699096},
+      {0xcf02b2c21207ef2e, 0x94f967e45e03f4bc},
+      {0x8161afb94b44f57d, 0x1d1be0eebac278f6},
+      {0xa1ba1ba79e1632dc, 0x6462d92a69731733},
+      {0xca28a291859bbf93, 0x7d7b8f7503cfdcff},
+      {0xfcb2cb35e702af78, 0x5cda735244c3d43f},
+      {0x9defbf01b061adab, 0x3a0888136afa64a8},
+      {0xc56baec21c7a1916, 0x088aaa1845b8fdd1},
+      {0xf6c69a72a3989f5b, 0x8aad549e57273d46},
+      {0x9a3c2087a63f6399, 0x36ac54e2f678864c},
+      {0xc0cb28a98fcf3c7f, 0x84576a1bb416a7de},
+      {0xf0fdf2d3f3c30b9f, 0x656d44a2a11c51d6},
+      {0x969eb7c47859e743, 0x9f644ae5a4b1b326},
+      {0xbc4665b596706114, 0x873d5d9f0dde1fef},
+      {0xeb57ff22fc0c7959, 0xa90cb506d155a7eb},
+      {0x9316ff75dd87cbd8, 0x09a7f12442d588f3},
+      {0xb7dcbf5354e9bece, 0x0c11ed6d538aeb30},
+      {0xe5d3ef282a242e81, 0x8f1668c8a86da5fb},
+      {0x8fa475791a569d10, 0xf96e017d694487bd},
+      {0xb38d92d760ec4455, 0x37c981dcc395a9ad},
+      {0xe070f78d3927556a, 0x85bbe253f47b1418},
+      {0x8c469ab843b89562, 0x93956d7478ccec8f},
+      {0xaf58416654a6babb, 0x387ac8d1970027b3},
+      {0xdb2e51bfe9d0696a, 0x06997b05fcc0319f},
+      {0x88fcf317f22241e2, 0x441fece3bdf81f04},
+      {0xab3c2fddeeaad25a, 0xd527e81cad7626c4},
+      {0xd60b3bd56a5586f1, 0x8a71e223d8d3b075},
+      {0x85c7056562757456, 0xf6872d5667844e4a},
+      {0xa738c6bebb12d16c, 0xb428f8ac016561dc},
+      {0xd106f86e69d785c7, 0xe13336d701beba53},
+      {0x82a45b450226b39c, 0xecc0024661173474},
+      {0xa34d721642b06084, 0x27f002d7f95d0191},
+      {0xcc20ce9bd35c78a5, 0x31ec038df7b441f5},
+      {0xff290242c83396ce, 0x7e67047175a15272},
+      {0x9f79a169bd203e41, 0x0f0062c6e984d387},
+      {0xc75809c42c684dd1, 0x52c07b78a3e60869},
+      {0xf92e0c3537826145, 0xa7709a56ccdf8a83},
+      {0x9bbcc7a142b17ccb, 0x88a66076400bb692},
+      {0xc2abf989935ddbfe, 0x6acff893d00ea436},
+      {0xf356f7ebf83552fe, 0x0583f6b8c4124d44},
+      {0x98165af37b2153de, 0xc3727a337a8b704b},
+      {0xbe1bf1b059e9a8d6, 0x744f18c0592e4c5d},
+      {0xeda2ee1c7064130c, 0x1162def06f79df74},
+      {0x9485d4d1c63e8be7, 0x8addcb5645ac2ba9},
+      {0xb9a74a0637ce2ee1, 0x6d953e2bd7173693},
+      {0xe8111c87c5c1ba99, 0xc8fa8db6ccdd0438},
+      {0x910ab1d4db9914a0, 0x1d9c9892400a22a3},
+      {0xb54d5e4a127f59c8, 0x2503beb6d00cab4c},
+      {0xe2a0b5dc971f303a, 0x2e44ae64840fd61e},
+      {0x8da471a9de737e24, 0x5ceaecfed289e5d3},
+      {0xb10d8e1456105dad, 0x7425a83e872c5f48},
+      {0xdd50f1996b947518, 0xd12f124e28f7771a},
+      {0x8a5296ffe33cc92f, 0x82bd6b70d99aaa70},
+      {0xace73cbfdc0bfb7b, 0x636cc64d1001550c},
+      {0xd8210befd30efa5a, 0x3c47f7e05401aa4f},
+      {0x8714a775e3e95c78, 0x65acfaec34810a72},
+      {0xa8d9d1535ce3b396, 0x7f1839a741a14d0e},
+      {0xd31045a8341ca07c, 0x1ede48111209a051},
+      {0x83ea2b892091e44d, 0x934aed0aab460433},
+      {0xa4e4b66b68b65d60, 0xf81da84d56178540},
+      {0xce1de40642e3f4b9, 0x36251260ab9d668f},
+      {0x80d2ae83e9ce78f3, 0xc1d72b7c6b42601a},
+      {0xa1075a24e4421730, 0xb24cf65b8612f820},
+      {0xc94930ae1d529cfc, 0xdee033f26797b628},
+      {0xfb9b7cd9a4a7443c, 0x169840ef017da3b2},
+      {0x9d412e0806e88aa5, 0x8e1f289560ee864f},
+      {0xc491798a08a2ad4e, 0xf1a6f2bab92a27e3},
+      {0xf5b5d7ec8acb58a2, 0xae10af696774b1dc},
+      {0x9991a6f3d6bf1765, 0xacca6da1e0a8ef2a},
+      {0xbff610b0cc6edd3f, 0x17fd090a58d32af4},
+      {0xeff394dcff8a948e, 0xddfc4b4cef07f5b1},
+      {0x95f83d0a1fb69cd9, 0x4abdaf101564f98f},
+      {0xbb764c4ca7a4440f, 0x9d6d1ad41abe37f2},
+      {0xea53df5fd18d5513, 0x84c86189216dc5ee},
+      {0x92746b9be2f8552c, 0x32fd3cf5b4e49bb5},
+      {0xb7118682dbb66a77, 0x3fbc8c33221dc2a2},
+      {0xe4d5e82392a40515, 0x0fabaf3feaa5334b},
+      {0x8f05b1163ba6832d, 0x29cb4d87f2a7400f},
+      {0xb2c71d5bca9023f8, 0x743e20e9ef511013},
+      {0xdf78e4b2bd342cf6, 0x914da9246b255417},
+      {0x8bab8eefb6409c1a, 0x1ad089b6c2f7548f},
+      {0xae9672aba3d0c320, 0xa184ac2473b529b2},
+      {0xda3c0f568cc4f3e8, 0xc9e5d72d90a2741f},
+      {0x8865899617fb1871, 0x7e2fa67c7a658893},
+      {0xaa7eebfb9df9de8d, 0xddbb901b98feeab8},
+      {0xd51ea6fa85785631, 0x552a74227f3ea566},
+      {0x8533285c936b35de, 0xd53a88958f872760},
+      {0xa67ff273b8460356, 0x8a892abaf368f138},
+      {0xd01fef10a657842c, 0x2d2b7569b0432d86},
+      {0x8213f56a67f6b29b, 0x9c3b29620e29fc74},
+      {0xa298f2c501f45f42, 0x8349f3ba91b47b90},
+      {0xcb3f2f7642717713, 0x241c70a936219a74},
+      {0xfe0efb53d30dd4d7, 0xed238cd383aa0111},
+      {0x9ec95d1463e8a506, 0xf4363804324a40ab},
+      {0xc67bb4597ce2ce48, 0xb143c6053edcd0d6},
+      {0xf81aa16fdc1b81da, 0xdd94b7868e94050b},
+      {0x9b10a4e5e9913128, 0xca7cf2b4191c8327},
+      {0xc1d4ce1f63f57d72, 0xfd1c2f611f63a3f1},
+      {0xf24a01a73cf2dccf, 0xbc633b39673c8ced},
+      {0x976e41088617ca01, 0xd5be0503e085d814},
+      {0xbd49d14aa79dbc82, 0x4b2d8644d8a74e19},
+      {0xec9c459d51852ba2, 0xddf8e7d60ed1219f},
+      {0x93e1ab8252f33b45, 0xcabb90e5c942b504},
+      {0xb8da1662e7b00a17, 0x3d6a751f3b936244},
+      {0xe7109bfba19c0c9d, 0x0cc512670a783ad5},
+      {0x906a617d450187e2, 0x27fb2b80668b24c6},
+      {0xb484f9dc9641e9da, 0xb1f9f660802dedf7},
+      {0xe1a63853bbd26451, 0x5e7873f8a0396974},
+      {0x8d07e33455637eb2, 0xdb0b487b6423e1e9},
+      {0xb049dc016abc5e5f, 0x91ce1a9a3d2cda63},
+      {0xdc5c5301c56b75f7, 0x7641a140cc7810fc},
+      {0x89b9b3e11b6329ba, 0xa9e904c87fcb0a9e},
+      {0xac2820d9623bf429, 0x546345fa9fbdcd45},
+      {0xd732290fbacaf133, 0xa97c177947ad4096},
+      {0x867f59a9d4bed6c0, 0x49ed8eabcccc485e},
+      {0xa81f301449ee8c70, 0x5c68f256bfff5a75},
+      {0xd226fc195c6a2f8c, 0x73832eec6fff3112},
+      {0x83585d8fd9c25db7, 0xc831fd53c5ff7eac},
+      {0xa42e74f3d032f525, 0xba3e7ca8b77f5e56},
+      {0xcd3a1230c43fb26f, 0x28ce1bd2e55f35ec},
+      {0x80444b5e7aa7cf85, 0x7980d163cf5b81b4},
+      {0xa0555e361951c366, 0xd7e105bcc3326220},
+      {0xc86ab5c39fa63440, 0x8dd9472bf3fefaa8},
+      {0xfa856334878fc150, 0xb14f98f6f0feb952},
+      {0x9c935e00d4b9d8d2, 0x6ed1bf9a569f33d4},
+      {0xc3b8358109e84f07, 0x0a862f80ec4700c9},
+      {0xf4a642e14c6262c8, 0xcd27bb612758c0fb},
+      {0x98e7e9cccfbd7dbd, 0x8038d51cb897789d},
+      {0xbf21e44003acdd2c, 0xe0470a63e6bd56c4},
+      {0xeeea5d5004981478, 0x1858ccfce06cac75},
+      {0x95527a5202df0ccb, 0x0f37801e0c43ebc9},
+      {0xbaa718e68396cffd, 0xd30560258f54e6bb},
+      {0xe950df20247c83fd, 0x47c6b82ef32a206a},
+      {0x91d28b7416cdd27e, 0x4cdc331d57fa5442},
+      {0xb6472e511c81471d, 0xe0133fe4adf8e953},
+      {0xe3d8f9e563a198e5, 0x58180fddd97723a7},
+      {0x8e679c2f5e44ff8f, 0x570f09eaa7ea7649},
+      {0xb201833b35d63f73, 0x2cd2cc6551e513db},
+      {0xde81e40a034bcf4f, 0xf8077f7ea65e58d2},
+      {0x8b112e86420f6191, 0xfb04afaf27faf783},
+      {0xadd57a27d29339f6, 0x79c5db9af1f9b564},
+      {0xd94ad8b1c7380874, 0x18375281ae7822bd},
+      {0x87cec76f1c830548, 0x8f2293910d0b15b6},
+      {0xa9c2794ae3a3c69a, 0xb2eb3875504ddb23},
+      {0xd433179d9c8cb841, 0x5fa60692a46151ec},
+      {0x849feec281d7f328, 0xdbc7c41ba6bcd334},
+      {0xa5c7ea73224deff3, 0x12b9b522906c0801},
+      {0xcf39e50feae16bef, 0xd768226b34870a01},
+      {0x81842f29f2cce375, 0xe6a1158300d46641},
+      {0xa1e53af46f801c53, 0x60495ae3c1097fd1},
+      {0xca5e89b18b602368, 0x385bb19cb14bdfc5},
+      {0xfcf62c1dee382c42, 0x46729e03dd9ed7b6},
+      {0x9e19db92b4e31ba9, 0x6c07a2c26a8346d2},
+      {0xc5a05277621be293, 0xc7098b7305241886},
       { 0xf70867153aa2db38,
-        0xb8cbee4fc66d1ea7 }
+        0xb8cbee4fc66d1ea8 }
 #else
       {0xff77b1fcbebcdc4f, 0x25e8e89c13bb0f7b},
       {0xce5d73ff402d98e3, 0xfb0a3d212dc81290},
@@ -1788,17 +1025,17 @@ template <> struct cache_accessor<double> {
       {0xf1c90080baf72cb1, 0x5324c68b12dd6339},
       {0xc350000000000000, 0x0000000000000000},
       {0x9dc5ada82b70b59d, 0xf020000000000000},
-      {0xfee50b7025c36a08, 0x02f236d04753d5b4},
-      {0xcde6fd5e09abcf26, 0xed4c0226b55e6f86},
-      {0xa6539930bf6bff45, 0x84db8346b786151c},
-      {0x865b86925b9bc5c2, 0x0b8a2392ba45a9b2},
-      {0xd910f7ff28069da4, 0x1b2ba1518094da04},
-      {0xaf58416654a6babb, 0x387ac8d1970027b2},
-      {0x8da471a9de737e24, 0x5ceaecfed289e5d2},
-      {0xe4d5e82392a40515, 0x0fabaf3feaa5334a},
-      {0xb8da1662e7b00a17, 0x3d6a751f3b936243},
+      {0xfee50b7025c36a08, 0x02f236d04753d5b5},
+      {0xcde6fd5e09abcf26, 0xed4c0226b55e6f87},
+      {0xa6539930bf6bff45, 0x84db8346b786151d},
+      {0x865b86925b9bc5c2, 0x0b8a2392ba45a9b3},
+      {0xd910f7ff28069da4, 0x1b2ba1518094da05},
+      {0xaf58416654a6babb, 0x387ac8d1970027b3},
+      {0x8da471a9de737e24, 0x5ceaecfed289e5d3},
+      {0xe4d5e82392a40515, 0x0fabaf3feaa5334b},
+      {0xb8da1662e7b00a17, 0x3d6a751f3b936244},
       { 0x95527a5202df0ccb,
-        0x0f37801e0c43ebc8 }
+        0x0f37801e0c43ebc9 }
 #endif
     };
 
@@ -1816,15 +1053,6 @@ template <> struct cache_accessor<double> {
         0x0001b1ae4d6e2ef5, 0x000878678326eac9, 0x002a5a058fc295ed,
         0x00d3c21bcecceda1, 0x0422ca8b0a00a425, 0x14adf4b7320334b9};
 
-    static constexpr const uint32_t pow10_recovery_errors[] = {
-        0x50001400, 0x54044100, 0x54014555, 0x55954415, 0x54115555, 0x00000001,
-        0x50000000, 0x00104000, 0x54010004, 0x05004001, 0x55555544, 0x41545555,
-        0x54040551, 0x15445545, 0x51555514, 0x10000015, 0x00101100, 0x01100015,
-        0x00000000, 0x00000000, 0x00000000, 0x00000000, 0x04450514, 0x45414110,
-        0x55555145, 0x50544050, 0x15040155, 0x11054140, 0x50111514, 0x11451454,
-        0x00400541, 0x00000000, 0x55555450, 0x10056551, 0x10054011, 0x55551014,
-        0x69514555, 0x05151109, 0x00155555};
-
     static const int compression_ratio = 27;
 
     // Compute base index.
@@ -1833,7 +1061,7 @@ template <> struct cache_accessor<double> {
     int offset = k - kb;
 
     // Get base cache.
-    uint128_wrapper base_cache = pow10_significands[cache_index];
+    uint128_fallback base_cache = pow10_significands[cache_index];
     if (offset == 0) return base_cache;
 
     // Compute the required amount of bit-shift.
@@ -1842,9 +1070,8 @@ template <> struct cache_accessor<double> {
 
     // Try to recover the real cache.
     uint64_t pow5 = powers_of_5_64[offset];
-    uint128_wrapper recovered_cache = umul128(base_cache.high(), pow5);
-    uint128_wrapper middle_low =
-        umul128(base_cache.low() - (kb < 0 ? 1u : 0u), pow5);
+    uint128_fallback recovered_cache = umul128(base_cache.high(), pow5);
+    uint128_fallback middle_low = umul128(base_cache.low(), pow5);
 
     recovered_cache += middle_low.high();
 
@@ -1852,60 +1079,60 @@ template <> struct cache_accessor<double> {
     uint64_t middle_to_low = recovered_cache.low() << (64 - alpha);
 
     recovered_cache =
-        uint128_wrapper{(recovered_cache.low() >> alpha) | high_to_middle,
-                        ((middle_low.low() >> alpha) | middle_to_low)};
-
-    if (kb < 0) recovered_cache += 1;
-
-    // Get error.
-    int error_idx = (k - float_info<double>::min_k) / 16;
-    uint32_t error = (pow10_recovery_errors[error_idx] >>
-                      ((k - float_info<double>::min_k) % 16) * 2) &
-                     0x3;
-
-    // Add the error back.
-    FMT_ASSERT(recovered_cache.low() + error >= recovered_cache.low(), "");
-    return {recovered_cache.high(), recovered_cache.low() + error};
+        uint128_fallback{(recovered_cache.low() >> alpha) | high_to_middle,
+                         ((middle_low.low() >> alpha) | middle_to_low)};
+    FMT_ASSERT(recovered_cache.low() + 1 != 0, "");
+    return {recovered_cache.high(), recovered_cache.low() + 1};
 #endif
   }
 
-  static carrier_uint compute_mul(carrier_uint u,
-                                  const cache_entry_type& cache) FMT_NOEXCEPT {
-    return umul192_upper64(u, cache);
+  struct compute_mul_result {
+    carrier_uint result;
+    bool is_integer;
+  };
+  struct compute_mul_parity_result {
+    bool parity;
+    bool is_integer;
+  };
+
+  static compute_mul_result compute_mul(
+      carrier_uint u, const cache_entry_type& cache) noexcept {
+    auto r = umul192_upper128(u, cache);
+    return {r.high(), r.low() == 0};
   }
 
   static uint32_t compute_delta(cache_entry_type const& cache,
-                                int beta_minus_1) FMT_NOEXCEPT {
-    return static_cast<uint32_t>(cache.high() >> (64 - 1 - beta_minus_1));
+                                int beta) noexcept {
+    return static_cast<uint32_t>(cache.high() >> (64 - 1 - beta));
   }
 
-  static bool compute_mul_parity(carrier_uint two_f,
-                                 const cache_entry_type& cache,
-                                 int beta_minus_1) FMT_NOEXCEPT {
-    FMT_ASSERT(beta_minus_1 >= 1, "");
-    FMT_ASSERT(beta_minus_1 < 64, "");
+  static compute_mul_parity_result compute_mul_parity(
+      carrier_uint two_f, const cache_entry_type& cache, int beta) noexcept {
+    FMT_ASSERT(beta >= 1, "");
+    FMT_ASSERT(beta < 64, "");
 
-    return ((umul192_middle64(two_f, cache) >> (64 - beta_minus_1)) & 1) != 0;
+    auto r = umul192_lower128(two_f, cache);
+    return {((r.high() >> (64 - beta)) & 1) != 0,
+            ((r.high() << beta) | (r.low() >> (64 - beta))) == 0};
   }
 
   static carrier_uint compute_left_endpoint_for_shorter_interval_case(
-      const cache_entry_type& cache, int beta_minus_1) FMT_NOEXCEPT {
+      const cache_entry_type& cache, int beta) noexcept {
     return (cache.high() -
-            (cache.high() >> (float_info<double>::significand_bits + 2))) >>
-           (64 - float_info<double>::significand_bits - 1 - beta_minus_1);
+            (cache.high() >> (num_significand_bits<double>() + 2))) >>
+           (64 - num_significand_bits<double>() - 1 - beta);
   }
 
   static carrier_uint compute_right_endpoint_for_shorter_interval_case(
-      const cache_entry_type& cache, int beta_minus_1) FMT_NOEXCEPT {
+      const cache_entry_type& cache, int beta) noexcept {
     return (cache.high() +
-            (cache.high() >> (float_info<double>::significand_bits + 1))) >>
-           (64 - float_info<double>::significand_bits - 1 - beta_minus_1);
+            (cache.high() >> (num_significand_bits<double>() + 1))) >>
+           (64 - num_significand_bits<double>() - 1 - beta);
   }
 
   static carrier_uint compute_round_up_for_shorter_interval_case(
-      const cache_entry_type& cache, int beta_minus_1) FMT_NOEXCEPT {
-    return ((cache.high() >>
-             (64 - float_info<double>::significand_bits - 2 - beta_minus_1)) +
+      const cache_entry_type& cache, int beta) noexcept {
+    return ((cache.high() >> (64 - num_significand_bits<double>() - 2 - beta)) +
             1) /
            2;
   }
@@ -1913,166 +1140,104 @@ template <> struct cache_accessor<double> {
 
 // Various integer checks
 template <class T>
-bool is_left_endpoint_integer_shorter_interval(int exponent) FMT_NOEXCEPT {
-  return exponent >=
-             float_info<
-                 T>::case_shorter_interval_left_endpoint_lower_threshold &&
-         exponent <=
-             float_info<T>::case_shorter_interval_left_endpoint_upper_threshold;
-}
-template <class T>
-bool is_endpoint_integer(typename float_info<T>::carrier_uint two_f,
-                         int exponent, int minus_k) FMT_NOEXCEPT {
-  if (exponent < float_info<T>::case_fc_pm_half_lower_threshold) return false;
-  // For k >= 0.
-  if (exponent <= float_info<T>::case_fc_pm_half_upper_threshold) return true;
-  // For k < 0.
-  if (exponent > float_info<T>::divisibility_check_by_5_threshold) return false;
-  return divisible_by_power_of_5(two_f, minus_k);
-}
-
-template <class T>
-bool is_center_integer(typename float_info<T>::carrier_uint two_f, int exponent,
-                       int minus_k) FMT_NOEXCEPT {
-  // Exponent for 5 is negative.
-  if (exponent > float_info<T>::divisibility_check_by_5_threshold) return false;
-  if (exponent > float_info<T>::case_fc_upper_threshold)
-    return divisible_by_power_of_5(two_f, minus_k);
-  // Both exponents are nonnegative.
-  if (exponent >= float_info<T>::case_fc_lower_threshold) return true;
-  // Exponent for 2 is negative.
-  return divisible_by_power_of_2(two_f, minus_k - exponent + 1);
+bool is_left_endpoint_integer_shorter_interval(int exponent) noexcept {
+  const int case_shorter_interval_left_endpoint_lower_threshold = 2;
+  const int case_shorter_interval_left_endpoint_upper_threshold = 3;
+  return exponent >= case_shorter_interval_left_endpoint_lower_threshold &&
+         exponent <= case_shorter_interval_left_endpoint_upper_threshold;
 }
 
 // Remove trailing zeros from n and return the number of zeros removed (float)
-FMT_INLINE int remove_trailing_zeros(uint32_t& n) FMT_NOEXCEPT {
-#ifdef FMT_BUILTIN_CTZ
-  int t = FMT_BUILTIN_CTZ(n);
-#else
-  int t = ctz(n);
-#endif
-  if (t > float_info<float>::max_trailing_zeros)
-    t = float_info<float>::max_trailing_zeros;
-
-  const uint32_t mod_inv1 = 0xcccccccd;
-  const uint32_t max_quotient1 = 0x33333333;
-  const uint32_t mod_inv2 = 0xc28f5c29;
-  const uint32_t max_quotient2 = 0x0a3d70a3;
+FMT_INLINE int remove_trailing_zeros(uint32_t& n) noexcept {
+  FMT_ASSERT(n != 0, "");
+  const uint32_t mod_inv_5 = 0xcccccccd;
+  const uint32_t mod_inv_25 = mod_inv_5 * mod_inv_5;
 
   int s = 0;
-  for (; s < t - 1; s += 2) {
-    if (n * mod_inv2 > max_quotient2) break;
-    n *= mod_inv2;
+  while (true) {
+    auto q = rotr(n * mod_inv_25, 2);
+    if (q > max_value<uint32_t>() / 100) break;
+    n = q;
+    s += 2;
   }
-  if (s < t && n * mod_inv1 <= max_quotient1) {
-    n *= mod_inv1;
-    ++s;
+  auto q = rotr(n * mod_inv_5, 1);
+  if (q <= max_value<uint32_t>() / 10) {
+    n = q;
+    s |= 1;
   }
-  n >>= s;
+
   return s;
 }
 
 // Removes trailing zeros and returns the number of zeros removed (double)
-FMT_INLINE int remove_trailing_zeros(uint64_t& n) FMT_NOEXCEPT {
-#ifdef FMT_BUILTIN_CTZLL
-  int t = FMT_BUILTIN_CTZLL(n);
-#else
-  int t = ctzll(n);
-#endif
-  if (t > float_info<double>::max_trailing_zeros)
-    t = float_info<double>::max_trailing_zeros;
-  // Divide by 10^8 and reduce to 32-bits
-  // Since ret_value.significand <= (2^64 - 1) / 1000 < 10^17,
-  // both of the quotient and the r should fit in 32-bits
+FMT_INLINE int remove_trailing_zeros(uint64_t& n) noexcept {
+  FMT_ASSERT(n != 0, "");
 
-  const uint32_t mod_inv1 = 0xcccccccd;
-  const uint32_t max_quotient1 = 0x33333333;
-  const uint64_t mod_inv8 = 0xc767074b22e90e21;
-  const uint64_t max_quotient8 = 0x00002af31dc46118;
+  // This magic number is ceil(2^90 / 10^8).
+  constexpr uint64_t magic_number = 12379400392853802749ull;
+  auto nm = umul128(n, magic_number);
 
-  // If the number is divisible by 1'0000'0000, work with the quotient
-  if (t >= 8) {
-    auto quotient_candidate = n * mod_inv8;
+  // Is n is divisible by 10^8?
+  if ((nm.high() & ((1ull << (90 - 64)) - 1)) == 0 && nm.low() < magic_number) {
+    // If yes, work with the quotient.
+    auto n32 = static_cast<uint32_t>(nm.high() >> (90 - 64));
 
-    if (quotient_candidate <= max_quotient8) {
-      auto quotient = static_cast<uint32_t>(quotient_candidate >> 8);
+    const uint32_t mod_inv_5 = 0xcccccccd;
+    const uint32_t mod_inv_25 = mod_inv_5 * mod_inv_5;
 
-      int s = 8;
-      for (; s < t; ++s) {
-        if (quotient * mod_inv1 > max_quotient1) break;
-        quotient *= mod_inv1;
-      }
-      quotient >>= (s - 8);
-      n = quotient;
-      return s;
+    int s = 8;
+    while (true) {
+      auto q = rotr(n32 * mod_inv_25, 2);
+      if (q > max_value<uint32_t>() / 100) break;
+      n32 = q;
+      s += 2;
     }
+    auto q = rotr(n32 * mod_inv_5, 1);
+    if (q <= max_value<uint32_t>() / 10) {
+      n32 = q;
+      s |= 1;
+    }
+
+    n = n32;
+    return s;
   }
 
-  // Otherwise, work with the remainder
-  auto quotient = static_cast<uint32_t>(n / 100000000);
-  auto remainder = static_cast<uint32_t>(n - 100000000 * quotient);
+  // If n is not divisible by 10^8, work with n itself.
+  const uint64_t mod_inv_5 = 0xcccccccccccccccd;
+  const uint64_t mod_inv_25 = mod_inv_5 * mod_inv_5;
 
-  if (t == 0 || remainder * mod_inv1 > max_quotient1) {
-    return 0;
+  int s = 0;
+  while (true) {
+    auto q = rotr(n * mod_inv_25, 2);
+    if (q > max_value<uint64_t>() / 100) break;
+    n = q;
+    s += 2;
   }
-  remainder *= mod_inv1;
-
-  if (t == 1 || remainder * mod_inv1 > max_quotient1) {
-    n = (remainder >> 1) + quotient * 10000000ull;
-    return 1;
+  auto q = rotr(n * mod_inv_5, 1);
+  if (q <= max_value<uint64_t>() / 10) {
+    n = q;
+    s |= 1;
   }
-  remainder *= mod_inv1;
 
-  if (t == 2 || remainder * mod_inv1 > max_quotient1) {
-    n = (remainder >> 2) + quotient * 1000000ull;
-    return 2;
-  }
-  remainder *= mod_inv1;
-
-  if (t == 3 || remainder * mod_inv1 > max_quotient1) {
-    n = (remainder >> 3) + quotient * 100000ull;
-    return 3;
-  }
-  remainder *= mod_inv1;
-
-  if (t == 4 || remainder * mod_inv1 > max_quotient1) {
-    n = (remainder >> 4) + quotient * 10000ull;
-    return 4;
-  }
-  remainder *= mod_inv1;
-
-  if (t == 5 || remainder * mod_inv1 > max_quotient1) {
-    n = (remainder >> 5) + quotient * 1000ull;
-    return 5;
-  }
-  remainder *= mod_inv1;
-
-  if (t == 6 || remainder * mod_inv1 > max_quotient1) {
-    n = (remainder >> 6) + quotient * 100ull;
-    return 6;
-  }
-  remainder *= mod_inv1;
-
-  n = (remainder >> 7) + quotient * 10ull;
-  return 7;
+  return s;
 }
 
 // The main algorithm for shorter interval case
 template <class T>
-FMT_INLINE decimal_fp<T> shorter_interval_case(int exponent) FMT_NOEXCEPT {
+FMT_INLINE decimal_fp<T> shorter_interval_case(int exponent) noexcept {
   decimal_fp<T> ret_value;
   // Compute k and beta
   const int minus_k = floor_log10_pow2_minus_log10_4_over_3(exponent);
-  const int beta_minus_1 = exponent + floor_log2_pow10(-minus_k);
+  const int beta = exponent + floor_log2_pow10(-minus_k);
 
   // Compute xi and zi
   using cache_entry_type = typename cache_accessor<T>::cache_entry_type;
   const cache_entry_type cache = cache_accessor<T>::get_cached_power(-minus_k);
 
   auto xi = cache_accessor<T>::compute_left_endpoint_for_shorter_interval_case(
-      cache, beta_minus_1);
+      cache, beta);
   auto zi = cache_accessor<T>::compute_right_endpoint_for_shorter_interval_case(
-      cache, beta_minus_1);
+      cache, beta);
 
   // If the left endpoint is not an integer, increase it
   if (!is_left_endpoint_integer_shorter_interval<T>(exponent)) ++xi;
@@ -2089,8 +1254,8 @@ FMT_INLINE decimal_fp<T> shorter_interval_case(int exponent) FMT_NOEXCEPT {
 
   // Otherwise, compute the round-up of y
   ret_value.significand =
-      cache_accessor<T>::compute_round_up_for_shorter_interval_case(
-          cache, beta_minus_1);
+      cache_accessor<T>::compute_round_up_for_shorter_interval_case(cache,
+                                                                    beta);
   ret_value.exponent = minus_k;
 
   // When tie occurs, choose one of them according to the rule
@@ -2105,7 +1270,7 @@ FMT_INLINE decimal_fp<T> shorter_interval_case(int exponent) FMT_NOEXCEPT {
   return ret_value;
 }
 
-template <typename T> decimal_fp<T> to_decimal(T x) FMT_NOEXCEPT {
+template <typename T> decimal_fp<T> to_decimal(T x) noexcept {
   // Step 1: integer promotion & Schubfach multiplier calculation.
 
   using carrier_uint = typename float_info<T>::carrier_uint;
@@ -2114,23 +1279,25 @@ template <typename T> decimal_fp<T> to_decimal(T x) FMT_NOEXCEPT {
 
   // Extract significand bits and exponent bits.
   const carrier_uint significand_mask =
-      (static_cast<carrier_uint>(1) << float_info<T>::significand_bits) - 1;
+      (static_cast<carrier_uint>(1) << num_significand_bits<T>()) - 1;
   carrier_uint significand = (br & significand_mask);
-  int exponent = static_cast<int>((br & exponent_mask<T>()) >>
-                                  float_info<T>::significand_bits);
+  int exponent =
+      static_cast<int>((br & exponent_mask<T>()) >> num_significand_bits<T>());
 
   if (exponent != 0) {  // Check if normal.
-    exponent += float_info<T>::exponent_bias - float_info<T>::significand_bits;
+    exponent -= exponent_bias<T>() + num_significand_bits<T>();
 
     // Shorter interval case; proceed like Schubfach.
+    // In fact, when exponent == 1 and significand == 0, the interval is
+    // regular. However, it can be shown that the end-results are anyway same.
     if (significand == 0) return shorter_interval_case<T>(exponent);
 
-    significand |=
-        (static_cast<carrier_uint>(1) << float_info<T>::significand_bits);
+    significand |= (static_cast<carrier_uint>(1) << num_significand_bits<T>());
   } else {
     // Subnormal case; the interval is always regular.
     if (significand == 0) return {0, 0};
-    exponent = float_info<T>::min_exponent - float_info<T>::significand_bits;
+    exponent =
+        std::numeric_limits<T>::min_exponent - num_significand_bits<T>() - 1;
   }
 
   const bool include_left_endpoint = (significand % 2 == 0);
@@ -2139,413 +1306,116 @@ template <typename T> decimal_fp<T> to_decimal(T x) FMT_NOEXCEPT {
   // Compute k and beta.
   const int minus_k = floor_log10_pow2(exponent) - float_info<T>::kappa;
   const cache_entry_type cache = cache_accessor<T>::get_cached_power(-minus_k);
-  const int beta_minus_1 = exponent + floor_log2_pow10(-minus_k);
+  const int beta = exponent + floor_log2_pow10(-minus_k);
 
-  // Compute zi and deltai
+  // Compute zi and deltai.
   // 10^kappa <= deltai < 10^(kappa + 1)
-  const uint32_t deltai = cache_accessor<T>::compute_delta(cache, beta_minus_1);
+  const uint32_t deltai = cache_accessor<T>::compute_delta(cache, beta);
   const carrier_uint two_fc = significand << 1;
-  const carrier_uint two_fr = two_fc | 1;
-  const carrier_uint zi =
-      cache_accessor<T>::compute_mul(two_fr << beta_minus_1, cache);
 
-  // Step 2: Try larger divisor; remove trailing zeros if necessary
+  // For the case of binary32, the result of integer check is not correct for
+  // 29711844 * 2^-82
+  // = 6.1442653300000000008655037797566933477355632930994033813476... * 10^-18
+  // and 29711844 * 2^-81
+  // = 1.2288530660000000001731007559513386695471126586198806762695... * 10^-17,
+  // and they are the unique counterexamples. However, since 29711844 is even,
+  // this does not cause any problem for the endpoints calculations; it can only
+  // cause a problem when we need to perform integer check for the center.
+  // Fortunately, with these inputs, that branch is never executed, so we are
+  // fine.
+  const typename cache_accessor<T>::compute_mul_result z_mul =
+      cache_accessor<T>::compute_mul((two_fc | 1) << beta, cache);
+
+  // Step 2: Try larger divisor; remove trailing zeros if necessary.
 
   // Using an upper bound on zi, we might be able to optimize the division
-  // better than the compiler; we are computing zi / big_divisor here
+  // better than the compiler; we are computing zi / big_divisor here.
   decimal_fp<T> ret_value;
-  ret_value.significand = divide_by_10_to_kappa_plus_1(zi);
-  uint32_t r = static_cast<uint32_t>(zi - float_info<T>::big_divisor *
-                                              ret_value.significand);
+  ret_value.significand = divide_by_10_to_kappa_plus_1(z_mul.result);
+  uint32_t r = static_cast<uint32_t>(z_mul.result - float_info<T>::big_divisor *
+                                                        ret_value.significand);
 
-  if (r > deltai) {
-    goto small_divisor_case_label;
-  } else if (r < deltai) {
-    // Exclude the right endpoint if necessary
-    if (r == 0 && !include_right_endpoint &&
-        is_endpoint_integer<T>(two_fr, exponent, minus_k)) {
+  if (r < deltai) {
+    // Exclude the right endpoint if necessary.
+    if (r == 0 && (z_mul.is_integer & !include_right_endpoint)) {
       --ret_value.significand;
       r = float_info<T>::big_divisor;
       goto small_divisor_case_label;
     }
+  } else if (r > deltai) {
+    goto small_divisor_case_label;
   } else {
-    // r == deltai; compare fractional parts
-    // Check conditions in the order different from the paper
-    // to take advantage of short-circuiting
-    const carrier_uint two_fl = two_fc - 1;
-    if ((!include_left_endpoint ||
-         !is_endpoint_integer<T>(two_fl, exponent, minus_k)) &&
-        !cache_accessor<T>::compute_mul_parity(two_fl, cache, beta_minus_1)) {
+    // r == deltai; compare fractional parts.
+    const typename cache_accessor<T>::compute_mul_parity_result x_mul =
+        cache_accessor<T>::compute_mul_parity(two_fc - 1, cache, beta);
+
+    if (!(x_mul.parity | (x_mul.is_integer & include_left_endpoint)))
       goto small_divisor_case_label;
-    }
   }
   ret_value.exponent = minus_k + float_info<T>::kappa + 1;
 
-  // We may need to remove trailing zeros
+  // We may need to remove trailing zeros.
   ret_value.exponent += remove_trailing_zeros(ret_value.significand);
   return ret_value;
 
-  // Step 3: Find the significand with the smaller divisor
+  // Step 3: Find the significand with the smaller divisor.
 
 small_divisor_case_label:
   ret_value.significand *= 10;
   ret_value.exponent = minus_k + float_info<T>::kappa;
 
-  const uint32_t mask = (1u << float_info<T>::kappa) - 1;
-  auto dist = r - (deltai / 2) + (float_info<T>::small_divisor / 2);
+  uint32_t dist = r - (deltai / 2) + (float_info<T>::small_divisor / 2);
+  const bool approx_y_parity =
+      ((dist ^ (float_info<T>::small_divisor / 2)) & 1) != 0;
 
-  // Is dist divisible by 2^kappa?
-  if ((dist & mask) == 0) {
-    const bool approx_y_parity =
-        ((dist ^ (float_info<T>::small_divisor / 2)) & 1) != 0;
-    dist >>= float_info<T>::kappa;
+  // Is dist divisible by 10^kappa?
+  const bool divisible_by_small_divisor =
+      check_divisibility_and_divide_by_pow10<float_info<T>::kappa>(dist);
 
-    // Is dist divisible by 5^kappa?
-    if (check_divisibility_and_divide_by_pow5<float_info<T>::kappa>(dist)) {
-      ret_value.significand += dist;
+  // Add dist / 10^kappa to the significand.
+  ret_value.significand += dist;
 
-      // Check z^(f) >= epsilon^(f)
-      // We have either yi == zi - epsiloni or yi == (zi - epsiloni) - 1,
-      // where yi == zi - epsiloni if and only if z^(f) >= epsilon^(f)
-      // Since there are only 2 possibilities, we only need to care about the
-      // parity. Also, zi and r should have the same parity since the divisor
-      // is an even number
-      if (cache_accessor<T>::compute_mul_parity(two_fc, cache, beta_minus_1) !=
-          approx_y_parity) {
-        --ret_value.significand;
-      } else {
-        // If z^(f) >= epsilon^(f), we might have a tie
-        // when z^(f) == epsilon^(f), or equivalently, when y is an integer
-        if (is_center_integer<T>(two_fc, exponent, minus_k)) {
-          ret_value.significand = ret_value.significand % 2 == 0
-                                      ? ret_value.significand
-                                      : ret_value.significand - 1;
-        }
-      }
-    }
-    // Is dist not divisible by 5^kappa?
-    else {
-      ret_value.significand += dist;
-    }
-  }
-  // Is dist not divisible by 2^kappa?
-  else {
-    // Since we know dist is small, we might be able to optimize the division
-    // better than the compiler; we are computing dist / small_divisor here
-    ret_value.significand +=
-        small_division_by_pow10<float_info<T>::kappa>(dist);
-  }
+  if (!divisible_by_small_divisor) return ret_value;
+
+  // Check z^(f) >= epsilon^(f).
+  // We have either yi == zi - epsiloni or yi == (zi - epsiloni) - 1,
+  // where yi == zi - epsiloni if and only if z^(f) >= epsilon^(f).
+  // Since there are only 2 possibilities, we only need to care about the
+  // parity. Also, zi and r should have the same parity since the divisor
+  // is an even number.
+  const auto y_mul = cache_accessor<T>::compute_mul_parity(two_fc, cache, beta);
+
+  // If z^(f) >= epsilon^(f), we might have a tie when z^(f) == epsilon^(f),
+  // or equivalently, when y is an integer.
+  if (y_mul.parity != approx_y_parity)
+    --ret_value.significand;
+  else if (y_mul.is_integer & (ret_value.significand % 2 != 0))
+    --ret_value.significand;
   return ret_value;
 }
 }  // namespace dragonbox
 
-// Formats a floating-point number using a variation of the Fixed-Precision
-// Positive Floating-Point Printout ((FPP)^2) algorithm by Steele & White:
-// https://fmt.dev/papers/p372-steele.pdf.
-FMT_CONSTEXPR20 inline void format_dragon(fp value, bool is_predecessor_closer,
-                                          int num_digits, buffer<char>& buf,
-                                          int& exp10) {
-  bigint numerator;    // 2 * R in (FPP)^2.
-  bigint denominator;  // 2 * S in (FPP)^2.
-  // lower and upper are differences between value and corresponding boundaries.
-  bigint lower;             // (M^- in (FPP)^2).
-  bigint upper_store;       // upper's value if different from lower.
-  bigint* upper = nullptr;  // (M^+ in (FPP)^2).
-  // Shift numerator and denominator by an extra bit or two (if lower boundary
-  // is closer) to make lower and upper integers. This eliminates multiplication
-  // by 2 during later computations.
-  int shift = is_predecessor_closer ? 2 : 1;
-  uint64_t significand = value.f << shift;
-  if (value.e >= 0) {
-    numerator.assign(significand);
-    numerator <<= value.e;
-    lower.assign(1);
-    lower <<= value.e;
-    if (shift != 1) {
-      upper_store.assign(1);
-      upper_store <<= value.e + 1;
-      upper = &upper_store;
-    }
-    denominator.assign_pow10(exp10);
-    denominator <<= shift;
-  } else if (exp10 < 0) {
-    numerator.assign_pow10(-exp10);
-    lower.assign(numerator);
-    if (shift != 1) {
-      upper_store.assign(numerator);
-      upper_store <<= 1;
-      upper = &upper_store;
-    }
-    numerator *= significand;
-    denominator.assign(1);
-    denominator <<= shift - value.e;
-  } else {
-    numerator.assign(significand);
-    denominator.assign_pow10(exp10);
-    denominator <<= shift - value.e;
-    lower.assign(1);
-    if (shift != 1) {
-      upper_store.assign(1ULL << 1);
-      upper = &upper_store;
-    }
-  }
-  // Invariant: value == (numerator / denominator) * pow(10, exp10).
-  if (num_digits < 0) {
-    // Generate the shortest representation.
-    if (!upper) upper = &lower;
-    bool even = (value.f & 1) == 0;
-    num_digits = 0;
-    char* data = buf.data();
-    for (;;) {
-      int digit = numerator.divmod_assign(denominator);
-      bool low = compare(numerator, lower) - even < 0;  // numerator <[=] lower.
-      // numerator + upper >[=] pow10:
-      bool high = add_compare(numerator, *upper, denominator) + even > 0;
-      data[num_digits++] = static_cast<char>('0' + digit);
-      if (low || high) {
-        if (!low) {
-          ++data[num_digits - 1];
-        } else if (high) {
-          int result = add_compare(numerator, numerator, denominator);
-          // Round half to even.
-          if (result > 0 || (result == 0 && (digit % 2) != 0))
-            ++data[num_digits - 1];
-        }
-        buf.try_resize(to_unsigned(num_digits));
-        exp10 -= num_digits - 1;
-        return;
-      }
-      numerator *= 10;
-      lower *= 10;
-      if (upper != &lower) *upper *= 10;
-    }
-  }
-  // Generate the given number of digits.
-  exp10 -= num_digits - 1;
-  if (num_digits == 0) {
-    denominator *= 10;
-    auto digit = add_compare(numerator, numerator, denominator) > 0 ? '1' : '0';
-    buf.push_back(digit);
-    return;
-  }
-  buf.try_resize(to_unsigned(num_digits));
-  for (int i = 0; i < num_digits - 1; ++i) {
-    int digit = numerator.divmod_assign(denominator);
-    buf[i] = static_cast<char>('0' + digit);
-    numerator *= 10;
-  }
-  int digit = numerator.divmod_assign(denominator);
-  auto result = add_compare(numerator, numerator, denominator);
-  if (result > 0 || (result == 0 && (digit % 2) != 0)) {
-    if (digit == 9) {
-      const auto overflow = '0' + 10;
-      buf[num_digits - 1] = overflow;
-      // Propagate the carry.
-      for (int i = num_digits - 1; i > 0 && buf[i] == overflow; --i) {
-        buf[i] = '0';
-        ++buf[i - 1];
-      }
-      if (buf[0] == overflow) {
-        buf[0] = '1';
-        ++exp10;
-      }
-      return;
-    }
-    ++digit;
-  }
-  buf[num_digits - 1] = static_cast<char>('0' + digit);
+#ifdef _MSC_VER
+FMT_FUNC auto fmt_snprintf(char* buf, size_t size, const char* fmt, ...)
+    -> int {
+  auto args = va_list();
+  va_start(args, fmt);
+  int result = vsnprintf_s(buf, size, _TRUNCATE, fmt, args);
+  va_end(args);
+  return result;
 }
-
-template <typename Float>
-FMT_HEADER_ONLY_CONSTEXPR20 int format_float(Float value, int precision,
-                                             float_specs specs,
-                                             buffer<char>& buf) {
-  // float is passed as double to reduce the number of instantiations.
-  static_assert(!std::is_same<Float, float>::value, "");
-  FMT_ASSERT(value >= 0, "value is negative");
-
-  const bool fixed = specs.format == float_format::fixed;
-  if (value <= 0) {  // <= instead of == to silence a warning.
-    if (precision <= 0 || !fixed) {
-      buf.push_back('0');
-      return 0;
-    }
-    buf.try_resize(to_unsigned(precision));
-    fill_n(buf.data(), precision, '0');
-    return -precision;
-  }
-
-  if (specs.fallback) return snprintf_float(value, precision, specs, buf);
-
-  if (!is_constant_evaluated() && precision < 0) {
-    // Use Dragonbox for the shortest format.
-    if (specs.binary32) {
-      auto dec = dragonbox::to_decimal(static_cast<float>(value));
-      write<char>(buffer_appender<char>(buf), dec.significand);
-      return dec.exponent;
-    }
-    auto dec = dragonbox::to_decimal(static_cast<double>(value));
-    write<char>(buffer_appender<char>(buf), dec.significand);
-    return dec.exponent;
-  }
-
-  int exp = 0;
-  bool use_dragon = true;
-  if (is_fast_float<Float>()) {
-    // Use Grisu + Dragon4 for the given precision:
-    // https://www.cs.tufts.edu/~nr/cs257/archive/florian-loitsch/printf.pdf.
-    const int min_exp = -60;  // alpha in Grisu.
-    int cached_exp10 = 0;     // K in Grisu.
-    fp normalized = normalize(fp(value));
-    const auto cached_pow = get_cached_power(
-        min_exp - (normalized.e + fp::num_significand_bits), cached_exp10);
-    normalized = normalized * cached_pow;
-    gen_digits_handler handler{buf.data(), 0, precision, -cached_exp10, fixed};
-    if (grisu_gen_digits(normalized, 1, exp, handler) != digits::error &&
-        !is_constant_evaluated()) {
-      exp += handler.exp10;
-      buf.try_resize(to_unsigned(handler.size));
-      use_dragon = false;
-    } else {
-      exp += handler.size - cached_exp10 - 1;
-      precision = handler.precision;
-    }
-  }
-  if (use_dragon) {
-    auto f = fp();
-    bool is_predecessor_closer =
-        specs.binary32 ? f.assign(static_cast<float>(value)) : f.assign(value);
-    // Limit precision to the maximum possible number of significant digits in
-    // an IEEE754 double because we don't need to generate zeros.
-    const int max_double_digits = 767;
-    if (precision > max_double_digits) precision = max_double_digits;
-    format_dragon(f, is_predecessor_closer, precision, buf, exp);
-  }
-  if (!fixed && !specs.showpoint) {
-    // Remove trailing zeros.
-    auto num_digits = buf.size();
-    while (num_digits > 0 && buf[num_digits - 1] == '0') {
-      --num_digits;
-      ++exp;
-    }
-    buf.try_resize(num_digits);
-  }
-  return exp;
-}
-
-template <typename T>
-int snprintf_float(T value, int precision, float_specs specs,
-                   buffer<char>& buf) {
-  // Buffer capacity must be non-zero, otherwise MSVC's vsnprintf_s will fail.
-  FMT_ASSERT(buf.capacity() > buf.size(), "empty buffer");
-  static_assert(!std::is_same<T, float>::value, "");
-
-  // Subtract 1 to account for the difference in precision since we use %e for
-  // both general and exponent format.
-  if (specs.format == float_format::general ||
-      specs.format == float_format::exp)
-    precision = (precision >= 0 ? precision : 6) - 1;
-
-  // Build the format string.
-  enum { max_format_size = 7 };  // The longest format is "%#.*Le".
-  char format[max_format_size];
-  char* format_ptr = format;
-  *format_ptr++ = '%';
-  if (specs.showpoint && specs.format == float_format::hex) *format_ptr++ = '#';
-  if (precision >= 0) {
-    *format_ptr++ = '.';
-    *format_ptr++ = '*';
-  }
-  if (std::is_same<T, long double>()) *format_ptr++ = 'L';
-  *format_ptr++ = specs.format != float_format::hex
-                      ? (specs.format == float_format::fixed ? 'f' : 'e')
-                      : (specs.upper ? 'A' : 'a');
-  *format_ptr = '\0';
-
-  // Format using snprintf.
-  auto offset = buf.size();
-  for (;;) {
-    auto begin = buf.data() + offset;
-    auto capacity = buf.capacity() - offset;
-#ifdef FMT_FUZZ
-    if (precision > 100000)
-      throw std::runtime_error(
-          "fuzz mode - avoid large allocation inside snprintf");
 #endif
-    // Suppress the warning about a nonliteral format string.
-    // Cannot use auto because of a bug in MinGW (#1532).
-    int (*snprintf_ptr)(char*, size_t, const char*, ...) = FMT_SNPRINTF;
-    int result = precision >= 0
-                     ? snprintf_ptr(begin, capacity, format, precision, value)
-                     : snprintf_ptr(begin, capacity, format, value);
-    if (result < 0) {
-      // The buffer will grow exponentially.
-      buf.try_reserve(buf.capacity() + 1);
-      continue;
-    }
-    auto size = to_unsigned(result);
-    // Size equal to capacity means that the last character was truncated.
-    if (size >= capacity) {
-      buf.try_reserve(size + offset + 1);  // Add 1 for the terminating '\0'.
-      continue;
-    }
-    auto is_digit = [](char c) { return c >= '0' && c <= '9'; };
-    if (specs.format == float_format::fixed) {
-      if (precision == 0) {
-        buf.try_resize(size);
-        return 0;
-      }
-      // Find and remove the decimal point.
-      auto end = begin + size, p = end;
-      do {
-        --p;
-      } while (is_digit(*p));
-      int fraction_size = static_cast<int>(end - p - 1);
-      std::memmove(p, p + 1, to_unsigned(fraction_size));
-      buf.try_resize(size - 1);
-      return -fraction_size;
-    }
-    if (specs.format == float_format::hex) {
-      buf.try_resize(size + offset);
-      return 0;
-    }
-    // Find and parse the exponent.
-    auto end = begin + size, exp_pos = end;
-    do {
-      --exp_pos;
-    } while (*exp_pos != 'e');
-    char sign = exp_pos[1];
-    FMT_ASSERT(sign == '+' || sign == '-', "");
-    int exp = 0;
-    auto p = exp_pos + 2;  // Skip 'e' and sign.
-    do {
-      FMT_ASSERT(is_digit(*p), "");
-      exp = exp * 10 + (*p++ - '0');
-    } while (p != end);
-    if (sign == '-') exp = -exp;
-    int fraction_size = 0;
-    if (exp_pos != begin + 1) {
-      // Remove trailing zeros.
-      auto fraction_end = exp_pos - 1;
-      while (*fraction_end == '0') --fraction_end;
-      // Move the fractional part left to get rid of the decimal point.
-      fraction_size = static_cast<int>(fraction_end - begin - 1);
-      std::memmove(begin + 1, begin + 2, to_unsigned(fraction_size));
-    }
-    buf.try_resize(to_unsigned(fraction_size) + offset + 1);
-    return exp - fraction_size;
-  }
-}
 }  // namespace detail
 
 template <> struct formatter<detail::bigint> {
-  FMT_CONSTEXPR format_parse_context::iterator parse(
-      format_parse_context& ctx) {
+  FMT_CONSTEXPR auto parse(format_parse_context& ctx)
+      -> format_parse_context::iterator {
     return ctx.begin();
   }
 
-  format_context::iterator format(const detail::bigint& n,
-                                  format_context& ctx) {
+  template <typename FormatContext>
+  auto format(const detail::bigint& n, FormatContext& ctx) const ->
+      typename FormatContext::iterator {
     auto out = ctx.out();
     bool first = true;
     for (auto i = n.bigits_.size(); i > 0; --i) {
@@ -2580,7 +1450,7 @@ FMT_FUNC detail::utf8_to_utf16::utf8_to_utf16(string_view s) {
 }
 
 FMT_FUNC void format_system_error(detail::buffer<char>& out, int error_code,
-                                  const char* message) FMT_NOEXCEPT {
+                                  const char* message) noexcept {
   FMT_TRY {
     auto ec = std::error_code(error_code, std::generic_category());
     write(std::back_inserter(out), std::system_error(ec, message).what());
@@ -2591,16 +1461,10 @@ FMT_FUNC void format_system_error(detail::buffer<char>& out, int error_code,
 }
 
 FMT_FUNC void report_system_error(int error_code,
-                                  const char* message) FMT_NOEXCEPT {
+                                  const char* message) noexcept {
   report_error(format_system_error, error_code, message);
 }
 
-// DEPRECATED!
-// This function is defined here and not inline for ABI compatiblity.
-FMT_FUNC void detail::error_handler::on_error(const char* message) {
-  throw_format_error(message);
-}
-
 FMT_FUNC std::string vformat(string_view fmt, format_args args) {
   // Don't optimize the "{}" case to keep the binary size small and because it
   // can be better optimized in fmt::format anyway.
@@ -2609,17 +1473,13 @@ FMT_FUNC std::string vformat(string_view fmt, format_args args) {
   return to_string(buffer);
 }
 
-#ifdef _WIN32
 namespace detail {
+#ifdef _WIN32
 using dword = conditional_t<sizeof(long) == 4, unsigned long, unsigned>;
 extern "C" __declspec(dllimport) int __stdcall WriteConsoleW(  //
     void*, const void*, dword, dword*, void*);
-}  // namespace detail
-#endif
 
-namespace detail {
-FMT_FUNC void print(std::FILE* f, string_view text) {
-#ifdef _WIN32
+FMT_FUNC bool write_console(std::FILE* f, string_view text) {
   auto fd = _fileno(f);
   if (_isatty(fd)) {
     detail::utf8_to_utf16 u16(string_view(text.data(), text.size()));
@@ -2627,11 +1487,20 @@ FMT_FUNC void print(std::FILE* f, string_view text) {
     if (detail::WriteConsoleW(reinterpret_cast<void*>(_get_osfhandle(fd)),
                               u16.c_str(), static_cast<uint32_t>(u16.size()),
                               &written, nullptr)) {
-      return;
+      return true;
     }
-    // Fallback to fwrite on failure. It can happen if the output has been
-    // redirected to NUL.
   }
+  // We return false if the file descriptor was not TTY, or it was but
+  // SetConsoleW failed which can happen if the output has been redirected to
+  // NUL. In both cases when we return false, we should attempt to do regular
+  // write via fwrite or std::ostream::write.
+  return false;
+}
+#endif
+
+FMT_FUNC void print(std::FILE* f, string_view text) {
+#ifdef _WIN32
+  if (write_console(f, text)) return;
 #endif
   detail::fwrite_fully(text.data(), 1, text.size(), f);
 }
@@ -2658,6 +1527,197 @@ FMT_FUNC void vprint(string_view format_str, format_args args) {
   vprint(stdout, format_str, args);
 }
 
+namespace detail {
+
+struct singleton {
+  unsigned char upper;
+  unsigned char lower_count;
+};
+
+inline auto is_printable(uint16_t x, const singleton* singletons,
+                         size_t singletons_size,
+                         const unsigned char* singleton_lowers,
+                         const unsigned char* normal, size_t normal_size)
+    -> bool {
+  auto upper = x >> 8;
+  auto lower_start = 0;
+  for (size_t i = 0; i < singletons_size; ++i) {
+    auto s = singletons[i];
+    auto lower_end = lower_start + s.lower_count;
+    if (upper < s.upper) break;
+    if (upper == s.upper) {
+      for (auto j = lower_start; j < lower_end; ++j) {
+        if (singleton_lowers[j] == (x & 0xff)) return false;
+      }
+    }
+    lower_start = lower_end;
+  }
+
+  auto xsigned = static_cast<int>(x);
+  auto current = true;
+  for (size_t i = 0; i < normal_size; ++i) {
+    auto v = static_cast<int>(normal[i]);
+    auto len = (v & 0x80) != 0 ? (v & 0x7f) << 8 | normal[++i] : v;
+    xsigned -= len;
+    if (xsigned < 0) break;
+    current = !current;
+  }
+  return current;
+}
+
+// This code is generated by support/printable.py.
+FMT_FUNC auto is_printable(uint32_t cp) -> bool {
+  static constexpr singleton singletons0[] = {
+      {0x00, 1},  {0x03, 5},  {0x05, 6},  {0x06, 3},  {0x07, 6},  {0x08, 8},
+      {0x09, 17}, {0x0a, 28}, {0x0b, 25}, {0x0c, 20}, {0x0d, 16}, {0x0e, 13},
+      {0x0f, 4},  {0x10, 3},  {0x12, 18}, {0x13, 9},  {0x16, 1},  {0x17, 5},
+      {0x18, 2},  {0x19, 3},  {0x1a, 7},  {0x1c, 2},  {0x1d, 1},  {0x1f, 22},
+      {0x20, 3},  {0x2b, 3},  {0x2c, 2},  {0x2d, 11}, {0x2e, 1},  {0x30, 3},
+      {0x31, 2},  {0x32, 1},  {0xa7, 2},  {0xa9, 2},  {0xaa, 4},  {0xab, 8},
+      {0xfa, 2},  {0xfb, 5},  {0xfd, 4},  {0xfe, 3},  {0xff, 9},
+  };
+  static constexpr unsigned char singletons0_lower[] = {
+      0xad, 0x78, 0x79, 0x8b, 0x8d, 0xa2, 0x30, 0x57, 0x58, 0x8b, 0x8c, 0x90,
+      0x1c, 0x1d, 0xdd, 0x0e, 0x0f, 0x4b, 0x4c, 0xfb, 0xfc, 0x2e, 0x2f, 0x3f,
+      0x5c, 0x5d, 0x5f, 0xb5, 0xe2, 0x84, 0x8d, 0x8e, 0x91, 0x92, 0xa9, 0xb1,
+      0xba, 0xbb, 0xc5, 0xc6, 0xc9, 0xca, 0xde, 0xe4, 0xe5, 0xff, 0x00, 0x04,
+      0x11, 0x12, 0x29, 0x31, 0x34, 0x37, 0x3a, 0x3b, 0x3d, 0x49, 0x4a, 0x5d,
+      0x84, 0x8e, 0x92, 0xa9, 0xb1, 0xb4, 0xba, 0xbb, 0xc6, 0xca, 0xce, 0xcf,
+      0xe4, 0xe5, 0x00, 0x04, 0x0d, 0x0e, 0x11, 0x12, 0x29, 0x31, 0x34, 0x3a,
+      0x3b, 0x45, 0x46, 0x49, 0x4a, 0x5e, 0x64, 0x65, 0x84, 0x91, 0x9b, 0x9d,
+      0xc9, 0xce, 0xcf, 0x0d, 0x11, 0x29, 0x45, 0x49, 0x57, 0x64, 0x65, 0x8d,
+      0x91, 0xa9, 0xb4, 0xba, 0xbb, 0xc5, 0xc9, 0xdf, 0xe4, 0xe5, 0xf0, 0x0d,
+      0x11, 0x45, 0x49, 0x64, 0x65, 0x80, 0x84, 0xb2, 0xbc, 0xbe, 0xbf, 0xd5,
+      0xd7, 0xf0, 0xf1, 0x83, 0x85, 0x8b, 0xa4, 0xa6, 0xbe, 0xbf, 0xc5, 0xc7,
+      0xce, 0xcf, 0xda, 0xdb, 0x48, 0x98, 0xbd, 0xcd, 0xc6, 0xce, 0xcf, 0x49,
+      0x4e, 0x4f, 0x57, 0x59, 0x5e, 0x5f, 0x89, 0x8e, 0x8f, 0xb1, 0xb6, 0xb7,
+      0xbf, 0xc1, 0xc6, 0xc7, 0xd7, 0x11, 0x16, 0x17, 0x5b, 0x5c, 0xf6, 0xf7,
+      0xfe, 0xff, 0x80, 0x0d, 0x6d, 0x71, 0xde, 0xdf, 0x0e, 0x0f, 0x1f, 0x6e,
+      0x6f, 0x1c, 0x1d, 0x5f, 0x7d, 0x7e, 0xae, 0xaf, 0xbb, 0xbc, 0xfa, 0x16,
+      0x17, 0x1e, 0x1f, 0x46, 0x47, 0x4e, 0x4f, 0x58, 0x5a, 0x5c, 0x5e, 0x7e,
+      0x7f, 0xb5, 0xc5, 0xd4, 0xd5, 0xdc, 0xf0, 0xf1, 0xf5, 0x72, 0x73, 0x8f,
+      0x74, 0x75, 0x96, 0x2f, 0x5f, 0x26, 0x2e, 0x2f, 0xa7, 0xaf, 0xb7, 0xbf,
+      0xc7, 0xcf, 0xd7, 0xdf, 0x9a, 0x40, 0x97, 0x98, 0x30, 0x8f, 0x1f, 0xc0,
+      0xc1, 0xce, 0xff, 0x4e, 0x4f, 0x5a, 0x5b, 0x07, 0x08, 0x0f, 0x10, 0x27,
+      0x2f, 0xee, 0xef, 0x6e, 0x6f, 0x37, 0x3d, 0x3f, 0x42, 0x45, 0x90, 0x91,
+      0xfe, 0xff, 0x53, 0x67, 0x75, 0xc8, 0xc9, 0xd0, 0xd1, 0xd8, 0xd9, 0xe7,
+      0xfe, 0xff,
+  };
+  static constexpr singleton singletons1[] = {
+      {0x00, 6},  {0x01, 1}, {0x03, 1},  {0x04, 2}, {0x08, 8},  {0x09, 2},
+      {0x0a, 5},  {0x0b, 2}, {0x0e, 4},  {0x10, 1}, {0x11, 2},  {0x12, 5},
+      {0x13, 17}, {0x14, 1}, {0x15, 2},  {0x17, 2}, {0x19, 13}, {0x1c, 5},
+      {0x1d, 8},  {0x24, 1}, {0x6a, 3},  {0x6b, 2}, {0xbc, 2},  {0xd1, 2},
+      {0xd4, 12}, {0xd5, 9}, {0xd6, 2},  {0xd7, 2}, {0xda, 1},  {0xe0, 5},
+      {0xe1, 2},  {0xe8, 2}, {0xee, 32}, {0xf0, 4}, {0xf8, 2},  {0xf9, 2},
+      {0xfa, 2},  {0xfb, 1},
+  };
+  static constexpr unsigned char singletons1_lower[] = {
+      0x0c, 0x27, 0x3b, 0x3e, 0x4e, 0x4f, 0x8f, 0x9e, 0x9e, 0x9f, 0x06, 0x07,
+      0x09, 0x36, 0x3d, 0x3e, 0x56, 0xf3, 0xd0, 0xd1, 0x04, 0x14, 0x18, 0x36,
+      0x37, 0x56, 0x57, 0x7f, 0xaa, 0xae, 0xaf, 0xbd, 0x35, 0xe0, 0x12, 0x87,
+      0x89, 0x8e, 0x9e, 0x04, 0x0d, 0x0e, 0x11, 0x12, 0x29, 0x31, 0x34, 0x3a,
+      0x45, 0x46, 0x49, 0x4a, 0x4e, 0x4f, 0x64, 0x65, 0x5c, 0xb6, 0xb7, 0x1b,
+      0x1c, 0x07, 0x08, 0x0a, 0x0b, 0x14, 0x17, 0x36, 0x39, 0x3a, 0xa8, 0xa9,
+      0xd8, 0xd9, 0x09, 0x37, 0x90, 0x91, 0xa8, 0x07, 0x0a, 0x3b, 0x3e, 0x66,
+      0x69, 0x8f, 0x92, 0x6f, 0x5f, 0xee, 0xef, 0x5a, 0x62, 0x9a, 0x9b, 0x27,
+      0x28, 0x55, 0x9d, 0xa0, 0xa1, 0xa3, 0xa4, 0xa7, 0xa8, 0xad, 0xba, 0xbc,
+      0xc4, 0x06, 0x0b, 0x0c, 0x15, 0x1d, 0x3a, 0x3f, 0x45, 0x51, 0xa6, 0xa7,
+      0xcc, 0xcd, 0xa0, 0x07, 0x19, 0x1a, 0x22, 0x25, 0x3e, 0x3f, 0xc5, 0xc6,
+      0x04, 0x20, 0x23, 0x25, 0x26, 0x28, 0x33, 0x38, 0x3a, 0x48, 0x4a, 0x4c,
+      0x50, 0x53, 0x55, 0x56, 0x58, 0x5a, 0x5c, 0x5e, 0x60, 0x63, 0x65, 0x66,
+      0x6b, 0x73, 0x78, 0x7d, 0x7f, 0x8a, 0xa4, 0xaa, 0xaf, 0xb0, 0xc0, 0xd0,
+      0xae, 0xaf, 0x79, 0xcc, 0x6e, 0x6f, 0x93,
+  };
+  static constexpr unsigned char normal0[] = {
+      0x00, 0x20, 0x5f, 0x22, 0x82, 0xdf, 0x04, 0x82, 0x44, 0x08, 0x1b, 0x04,
+      0x06, 0x11, 0x81, 0xac, 0x0e, 0x80, 0xab, 0x35, 0x28, 0x0b, 0x80, 0xe0,
+      0x03, 0x19, 0x08, 0x01, 0x04, 0x2f, 0x04, 0x34, 0x04, 0x07, 0x03, 0x01,
+      0x07, 0x06, 0x07, 0x11, 0x0a, 0x50, 0x0f, 0x12, 0x07, 0x55, 0x07, 0x03,
+      0x04, 0x1c, 0x0a, 0x09, 0x03, 0x08, 0x03, 0x07, 0x03, 0x02, 0x03, 0x03,
+      0x03, 0x0c, 0x04, 0x05, 0x03, 0x0b, 0x06, 0x01, 0x0e, 0x15, 0x05, 0x3a,
+      0x03, 0x11, 0x07, 0x06, 0x05, 0x10, 0x07, 0x57, 0x07, 0x02, 0x07, 0x15,
+      0x0d, 0x50, 0x04, 0x43, 0x03, 0x2d, 0x03, 0x01, 0x04, 0x11, 0x06, 0x0f,
+      0x0c, 0x3a, 0x04, 0x1d, 0x25, 0x5f, 0x20, 0x6d, 0x04, 0x6a, 0x25, 0x80,
+      0xc8, 0x05, 0x82, 0xb0, 0x03, 0x1a, 0x06, 0x82, 0xfd, 0x03, 0x59, 0x07,
+      0x15, 0x0b, 0x17, 0x09, 0x14, 0x0c, 0x14, 0x0c, 0x6a, 0x06, 0x0a, 0x06,
+      0x1a, 0x06, 0x59, 0x07, 0x2b, 0x05, 0x46, 0x0a, 0x2c, 0x04, 0x0c, 0x04,
+      0x01, 0x03, 0x31, 0x0b, 0x2c, 0x04, 0x1a, 0x06, 0x0b, 0x03, 0x80, 0xac,
+      0x06, 0x0a, 0x06, 0x21, 0x3f, 0x4c, 0x04, 0x2d, 0x03, 0x74, 0x08, 0x3c,
+      0x03, 0x0f, 0x03, 0x3c, 0x07, 0x38, 0x08, 0x2b, 0x05, 0x82, 0xff, 0x11,
+      0x18, 0x08, 0x2f, 0x11, 0x2d, 0x03, 0x20, 0x10, 0x21, 0x0f, 0x80, 0x8c,
+      0x04, 0x82, 0x97, 0x19, 0x0b, 0x15, 0x88, 0x94, 0x05, 0x2f, 0x05, 0x3b,
+      0x07, 0x02, 0x0e, 0x18, 0x09, 0x80, 0xb3, 0x2d, 0x74, 0x0c, 0x80, 0xd6,
+      0x1a, 0x0c, 0x05, 0x80, 0xff, 0x05, 0x80, 0xdf, 0x0c, 0xee, 0x0d, 0x03,
+      0x84, 0x8d, 0x03, 0x37, 0x09, 0x81, 0x5c, 0x14, 0x80, 0xb8, 0x08, 0x80,
+      0xcb, 0x2a, 0x38, 0x03, 0x0a, 0x06, 0x38, 0x08, 0x46, 0x08, 0x0c, 0x06,
+      0x74, 0x0b, 0x1e, 0x03, 0x5a, 0x04, 0x59, 0x09, 0x80, 0x83, 0x18, 0x1c,
+      0x0a, 0x16, 0x09, 0x4c, 0x04, 0x80, 0x8a, 0x06, 0xab, 0xa4, 0x0c, 0x17,
+      0x04, 0x31, 0xa1, 0x04, 0x81, 0xda, 0x26, 0x07, 0x0c, 0x05, 0x05, 0x80,
+      0xa5, 0x11, 0x81, 0x6d, 0x10, 0x78, 0x28, 0x2a, 0x06, 0x4c, 0x04, 0x80,
+      0x8d, 0x04, 0x80, 0xbe, 0x03, 0x1b, 0x03, 0x0f, 0x0d,
+  };
+  static constexpr unsigned char normal1[] = {
+      0x5e, 0x22, 0x7b, 0x05, 0x03, 0x04, 0x2d, 0x03, 0x66, 0x03, 0x01, 0x2f,
+      0x2e, 0x80, 0x82, 0x1d, 0x03, 0x31, 0x0f, 0x1c, 0x04, 0x24, 0x09, 0x1e,
+      0x05, 0x2b, 0x05, 0x44, 0x04, 0x0e, 0x2a, 0x80, 0xaa, 0x06, 0x24, 0x04,
+      0x24, 0x04, 0x28, 0x08, 0x34, 0x0b, 0x01, 0x80, 0x90, 0x81, 0x37, 0x09,
+      0x16, 0x0a, 0x08, 0x80, 0x98, 0x39, 0x03, 0x63, 0x08, 0x09, 0x30, 0x16,
+      0x05, 0x21, 0x03, 0x1b, 0x05, 0x01, 0x40, 0x38, 0x04, 0x4b, 0x05, 0x2f,
+      0x04, 0x0a, 0x07, 0x09, 0x07, 0x40, 0x20, 0x27, 0x04, 0x0c, 0x09, 0x36,
+      0x03, 0x3a, 0x05, 0x1a, 0x07, 0x04, 0x0c, 0x07, 0x50, 0x49, 0x37, 0x33,
+      0x0d, 0x33, 0x07, 0x2e, 0x08, 0x0a, 0x81, 0x26, 0x52, 0x4e, 0x28, 0x08,
+      0x2a, 0x56, 0x1c, 0x14, 0x17, 0x09, 0x4e, 0x04, 0x1e, 0x0f, 0x43, 0x0e,
+      0x19, 0x07, 0x0a, 0x06, 0x48, 0x08, 0x27, 0x09, 0x75, 0x0b, 0x3f, 0x41,
+      0x2a, 0x06, 0x3b, 0x05, 0x0a, 0x06, 0x51, 0x06, 0x01, 0x05, 0x10, 0x03,
+      0x05, 0x80, 0x8b, 0x62, 0x1e, 0x48, 0x08, 0x0a, 0x80, 0xa6, 0x5e, 0x22,
+      0x45, 0x0b, 0x0a, 0x06, 0x0d, 0x13, 0x39, 0x07, 0x0a, 0x36, 0x2c, 0x04,
+      0x10, 0x80, 0xc0, 0x3c, 0x64, 0x53, 0x0c, 0x48, 0x09, 0x0a, 0x46, 0x45,
+      0x1b, 0x48, 0x08, 0x53, 0x1d, 0x39, 0x81, 0x07, 0x46, 0x0a, 0x1d, 0x03,
+      0x47, 0x49, 0x37, 0x03, 0x0e, 0x08, 0x0a, 0x06, 0x39, 0x07, 0x0a, 0x81,
+      0x36, 0x19, 0x80, 0xb7, 0x01, 0x0f, 0x32, 0x0d, 0x83, 0x9b, 0x66, 0x75,
+      0x0b, 0x80, 0xc4, 0x8a, 0xbc, 0x84, 0x2f, 0x8f, 0xd1, 0x82, 0x47, 0xa1,
+      0xb9, 0x82, 0x39, 0x07, 0x2a, 0x04, 0x02, 0x60, 0x26, 0x0a, 0x46, 0x0a,
+      0x28, 0x05, 0x13, 0x82, 0xb0, 0x5b, 0x65, 0x4b, 0x04, 0x39, 0x07, 0x11,
+      0x40, 0x05, 0x0b, 0x02, 0x0e, 0x97, 0xf8, 0x08, 0x84, 0xd6, 0x2a, 0x09,
+      0xa2, 0xf7, 0x81, 0x1f, 0x31, 0x03, 0x11, 0x04, 0x08, 0x81, 0x8c, 0x89,
+      0x04, 0x6b, 0x05, 0x0d, 0x03, 0x09, 0x07, 0x10, 0x93, 0x60, 0x80, 0xf6,
+      0x0a, 0x73, 0x08, 0x6e, 0x17, 0x46, 0x80, 0x9a, 0x14, 0x0c, 0x57, 0x09,
+      0x19, 0x80, 0x87, 0x81, 0x47, 0x03, 0x85, 0x42, 0x0f, 0x15, 0x85, 0x50,
+      0x2b, 0x80, 0xd5, 0x2d, 0x03, 0x1a, 0x04, 0x02, 0x81, 0x70, 0x3a, 0x05,
+      0x01, 0x85, 0x00, 0x80, 0xd7, 0x29, 0x4c, 0x04, 0x0a, 0x04, 0x02, 0x83,
+      0x11, 0x44, 0x4c, 0x3d, 0x80, 0xc2, 0x3c, 0x06, 0x01, 0x04, 0x55, 0x05,
+      0x1b, 0x34, 0x02, 0x81, 0x0e, 0x2c, 0x04, 0x64, 0x0c, 0x56, 0x0a, 0x80,
+      0xae, 0x38, 0x1d, 0x0d, 0x2c, 0x04, 0x09, 0x07, 0x02, 0x0e, 0x06, 0x80,
+      0x9a, 0x83, 0xd8, 0x08, 0x0d, 0x03, 0x0d, 0x03, 0x74, 0x0c, 0x59, 0x07,
+      0x0c, 0x14, 0x0c, 0x04, 0x38, 0x08, 0x0a, 0x06, 0x28, 0x08, 0x22, 0x4e,
+      0x81, 0x54, 0x0c, 0x15, 0x03, 0x03, 0x05, 0x07, 0x09, 0x19, 0x07, 0x07,
+      0x09, 0x03, 0x0d, 0x07, 0x29, 0x80, 0xcb, 0x25, 0x0a, 0x84, 0x06,
+  };
+  auto lower = static_cast<uint16_t>(cp);
+  if (cp < 0x10000) {
+    return is_printable(lower, singletons0,
+                        sizeof(singletons0) / sizeof(*singletons0),
+                        singletons0_lower, normal0, sizeof(normal0));
+  }
+  if (cp < 0x20000) {
+    return is_printable(lower, singletons1,
+                        sizeof(singletons1) / sizeof(*singletons1),
+                        singletons1_lower, normal1, sizeof(normal1));
+  }
+  if (0x2a6de <= cp && cp < 0x2a700) return false;
+  if (0x2b735 <= cp && cp < 0x2b740) return false;
+  if (0x2b81e <= cp && cp < 0x2b820) return false;
+  if (0x2cea2 <= cp && cp < 0x2ceb0) return false;
+  if (0x2ebe1 <= cp && cp < 0x2f800) return false;
+  if (0x2fa1e <= cp && cp < 0x30000) return false;
+  if (0x3134b <= cp && cp < 0xe0100) return false;
+  if (0xe01f0 <= cp && cp < 0x110000) return false;
+  return cp < 0x110000;
+}
+
+}  // namespace detail
+
 FMT_END_NAMESPACE
 
 #endif  // FMT_FORMAT_INL_H_
diff --git a/src/fmt/format.h b/src/fmt/format.h
index ee69651ca5..49b7fb6d3f 100644
--- a/src/fmt/format.h
+++ b/src/fmt/format.h
@@ -1,33 +1,33 @@
 /*
- Formatting library for C++
+  Formatting library for C++
 
- Copyright (c) 2012 - present, Victor Zverovich
+  Copyright (c) 2012 - present, Victor Zverovich
 
- Permission is hereby granted, free of charge, to any person obtaining
- a copy of this software and associated documentation files (the
- "Software"), to deal in the Software without restriction, including
- without limitation the rights to use, copy, modify, merge, publish,
- distribute, sublicense, and/or sell copies of the Software, and to
- permit persons to whom the Software is furnished to do so, subject to
- the following conditions:
+  Permission is hereby granted, free of charge, to any person obtaining
+  a copy of this software and associated documentation files (the
+  "Software"), to deal in the Software without restriction, including
+  without limitation the rights to use, copy, modify, merge, publish,
+  distribute, sublicense, and/or sell copies of the Software, and to
+  permit persons to whom the Software is furnished to do so, subject to
+  the following conditions:
 
- The above copyright notice and this permission notice shall be
- included in all copies or substantial portions of the Software.
+  The above copyright notice and this permission notice shall be
+  included in all copies or substantial portions of the Software.
 
- THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
- EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
- MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND
- NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE
- LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION
- OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
- WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
+  THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
+  EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
+  MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND
+  NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE
+  LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION
+  OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
+  WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
 
- --- Optional exception to the license ---
+  --- Optional exception to the license ---
 
- As an exception, if, as a result of your compiling your source code, portions
- of this Software are embedded into a machine-executable object form of such
- source code, you may redistribute such embedded portions in such object form
- without including the above copyright and permission notices.
+  As an exception, if, as a result of your compiling your source code, portions
+  of this Software are embedded into a machine-executable object form of such
+  source code, you may redistribute such embedded portions in such object form
+  without including the above copyright and permission notices.
  */
 
 #ifndef FMT_FORMAT_H_
@@ -35,11 +35,11 @@
 
 #include <cmath>         // std::signbit
 #include <cstdint>       // uint32_t
+#include <cstring>       // std::memcpy
 #include <limits>        // std::numeric_limits
 #include <memory>        // std::uninitialized_copy
 #include <stdexcept>     // std::runtime_error
 #include <system_error>  // std::system_error
-#include <utility>       // std::swap
 
 #ifdef __cpp_lib_bit_cast
 #  include <bit>  // std::bitcast
@@ -71,7 +71,7 @@
 #  define FMT_NOINLINE
 #endif
 
-#if FMT_MSC_VER
+#if FMT_MSC_VERSION
 #  define FMT_MSC_DEFAULT = default
 #else
 #  define FMT_MSC_DEFAULT
@@ -79,7 +79,7 @@
 
 #ifndef FMT_THROW
 #  if FMT_EXCEPTIONS
-#    if FMT_MSC_VER || FMT_NVCC
+#    if FMT_MSC_VERSION || defined(__NVCC__)
 FMT_BEGIN_NAMESPACE
 namespace detail {
 template <typename Exception> inline void do_throw(const Exception& x) {
@@ -118,17 +118,10 @@ FMT_END_NAMESPACE
 #  endif
 #endif
 
-// Workaround broken [[deprecated]] in the Intel, PGI and NVCC compilers.
-#if FMT_ICC_VERSION || defined(__PGI) || FMT_NVCC
-#  define FMT_DEPRECATED_ALIAS
-#else
-#  define FMT_DEPRECATED_ALIAS FMT_DEPRECATED
-#endif
-
 #ifndef FMT_USE_USER_DEFINED_LITERALS
 // EDG based compilers (Intel, NVIDIA, Elbrus, etc), GCC and MSVC support UDLs.
 #  if (FMT_HAS_FEATURE(cxx_user_literals) || FMT_GCC_VERSION >= 407 || \
-       FMT_MSC_VER >= 1900) &&                                         \
+       FMT_MSC_VERSION >= 1900) &&                                     \
       (!defined(__EDG_VERSION__) || __EDG_VERSION__ >= /* UDL feature */ 480)
 #    define FMT_USE_USER_DEFINED_LITERALS 1
 #  else
@@ -146,7 +139,7 @@ FMT_END_NAMESPACE
 
 // __builtin_clz is broken in clang with Microsoft CodeGen:
 // https://github.com/fmtlib/fmt/issues/519.
-#if !FMT_MSC_VER
+#if !FMT_MSC_VERSION
 #  if FMT_HAS_BUILTIN(__builtin_clz) || FMT_GCC_VERSION || FMT_ICC_VERSION
 #    define FMT_BUILTIN_CLZ(n) __builtin_clz(n)
 #  endif
@@ -158,22 +151,25 @@ FMT_END_NAMESPACE
 // __builtin_ctz is broken in Intel Compiler Classic on Windows:
 // https://github.com/fmtlib/fmt/issues/2510.
 #ifndef __ICL
-#  if FMT_HAS_BUILTIN(__builtin_ctz) || FMT_GCC_VERSION || FMT_ICC_VERSION
+#  if FMT_HAS_BUILTIN(__builtin_ctz) || FMT_GCC_VERSION || FMT_ICC_VERSION || \
+      defined(__NVCOMPILER)
 #    define FMT_BUILTIN_CTZ(n) __builtin_ctz(n)
 #  endif
-#  if FMT_HAS_BUILTIN(__builtin_ctzll) || FMT_GCC_VERSION || FMT_ICC_VERSION
+#  if FMT_HAS_BUILTIN(__builtin_ctzll) || FMT_GCC_VERSION || \
+      FMT_ICC_VERSION || defined(__NVCOMPILER)
 #    define FMT_BUILTIN_CTZLL(n) __builtin_ctzll(n)
 #  endif
 #endif
 
-#if FMT_MSC_VER
+#if FMT_MSC_VERSION
 #  include <intrin.h>  // _BitScanReverse[64], _BitScanForward[64], _umul128
 #endif
 
 // Some compilers masquerade as both MSVC and GCC-likes or otherwise support
 // __builtin_clz and __builtin_clzll, so only define FMT_BUILTIN_CLZ using the
 // MSVC intrinsics if the clz and clzll builtins are not available.
-#if FMT_MSC_VER && !defined(FMT_BUILTIN_CLZLL) && !defined(FMT_BUILTIN_CTZLL)
+#if FMT_MSC_VERSION && !defined(FMT_BUILTIN_CLZLL) && \
+    !defined(FMT_BUILTIN_CTZLL)
 FMT_BEGIN_NAMESPACE
 namespace detail {
 // Avoid Clang with Microsoft CodeGen's -Wunknown-pragmas warning.
@@ -243,15 +239,28 @@ inline auto ctzll(uint64_t x) -> int {
 FMT_END_NAMESPACE
 #endif
 
-#ifdef FMT_HEADER_ONLY
-#  define FMT_HEADER_ONLY_CONSTEXPR20 FMT_CONSTEXPR20
-#else
-#  define FMT_HEADER_ONLY_CONSTEXPR20
-#endif
-
 FMT_BEGIN_NAMESPACE
 namespace detail {
 
+FMT_CONSTEXPR inline void abort_fuzzing_if(bool condition) {
+  ignore_unused(condition);
+#ifdef FMT_FUZZ
+  if (condition) throw std::runtime_error("fuzzing limit reached");
+#endif
+}
+
+template <typename CharT, CharT... C> struct string_literal {
+  static constexpr CharT value[sizeof...(C)] = {C...};
+  constexpr operator basic_string_view<CharT>() const {
+    return {value, sizeof...(C)};
+  }
+};
+
+#if FMT_CPLUSPLUS < 201703L
+template <typename CharT, CharT... C>
+constexpr CharT string_literal<CharT, C...>::value[sizeof...(C)];
+#endif
+
 template <typename Streambuf> class formatbuf : public Streambuf {
  private:
   using char_type = typename Streambuf::char_type;
@@ -284,14 +293,14 @@ template <typename Streambuf> class formatbuf : public Streambuf {
 };
 
 // Implementation of std::bit_cast for pre-C++20.
-template <typename To, typename From>
+template <typename To, typename From, FMT_ENABLE_IF(sizeof(To) == sizeof(From))>
 FMT_CONSTEXPR20 auto bit_cast(const From& from) -> To {
-  static_assert(sizeof(To) == sizeof(From), "size mismatch");
 #ifdef __cpp_lib_bit_cast
   if (is_constant_evaluated()) return std::bit_cast<To>(from);
 #endif
   auto to = To();
-  std::memcpy(&to, &from, sizeof(to));
+  // The cast suppresses a bogus -Wclass-memaccess on GCC.
+  std::memcpy(static_cast<void*>(&to), &from, sizeof(to));
   return to;
 }
 
@@ -310,29 +319,117 @@ inline auto is_big_endian() -> bool {
 #endif
 }
 
-// A fallback implementation of uintptr_t for systems that lack it.
-struct fallback_uintptr {
-  unsigned char value[sizeof(void*)];
+class uint128_fallback {
+ private:
+  uint64_t lo_, hi_;
 
-  fallback_uintptr() = default;
-  explicit fallback_uintptr(const void* p) {
-    *this = bit_cast<fallback_uintptr>(p);
-    if (const_check(is_big_endian())) {
-      for (size_t i = 0, j = sizeof(void*) - 1; i < j; ++i, --j)
-        std::swap(value[i], value[j]);
+  friend uint128_fallback umul128(uint64_t x, uint64_t y) noexcept;
+
+ public:
+  constexpr uint128_fallback(uint64_t hi, uint64_t lo) : lo_(lo), hi_(hi) {}
+  constexpr uint128_fallback(uint64_t value = 0) : lo_(value), hi_(0) {}
+
+  constexpr uint64_t high() const noexcept { return hi_; }
+  constexpr uint64_t low() const noexcept { return lo_; }
+
+  template <typename T, FMT_ENABLE_IF(std::is_integral<T>::value)>
+  constexpr explicit operator T() const {
+    return static_cast<T>(lo_);
+  }
+
+  friend constexpr auto operator==(const uint128_fallback& lhs,
+                                   const uint128_fallback& rhs) -> bool {
+    return lhs.hi_ == rhs.hi_ && lhs.lo_ == rhs.lo_;
+  }
+  friend constexpr auto operator!=(const uint128_fallback& lhs,
+                                   const uint128_fallback& rhs) -> bool {
+    return !(lhs == rhs);
+  }
+  friend constexpr auto operator>(const uint128_fallback& lhs,
+                                  const uint128_fallback& rhs) -> bool {
+    return lhs.hi_ != rhs.hi_ ? lhs.hi_ > rhs.hi_ : lhs.lo_ > rhs.lo_;
+  }
+  friend constexpr auto operator|(const uint128_fallback& lhs,
+                                  const uint128_fallback& rhs)
+      -> uint128_fallback {
+    return {lhs.hi_ | rhs.hi_, lhs.lo_ | rhs.lo_};
+  }
+  friend constexpr auto operator&(const uint128_fallback& lhs,
+                                  const uint128_fallback& rhs)
+      -> uint128_fallback {
+    return {lhs.hi_ & rhs.hi_, lhs.lo_ & rhs.lo_};
+  }
+  friend auto operator+(const uint128_fallback& lhs,
+                        const uint128_fallback& rhs) -> uint128_fallback {
+    auto result = uint128_fallback(lhs);
+    result += rhs;
+    return result;
+  }
+  friend auto operator*(const uint128_fallback& lhs, uint32_t rhs)
+      -> uint128_fallback {
+    FMT_ASSERT(lhs.hi_ == 0, "");
+    uint64_t hi = (lhs.lo_ >> 32) * rhs;
+    uint64_t lo = (lhs.lo_ & ~uint32_t()) * rhs;
+    uint64_t new_lo = (hi << 32) + lo;
+    return {(hi >> 32) + (new_lo < lo ? 1 : 0), new_lo};
+  }
+  friend auto operator-(const uint128_fallback& lhs, uint64_t rhs)
+      -> uint128_fallback {
+    return {lhs.hi_ - (lhs.lo_ < rhs ? 1 : 0), lhs.lo_ - rhs};
+  }
+  FMT_CONSTEXPR auto operator>>(int shift) const -> uint128_fallback {
+    if (shift == 64) return {0, hi_};
+    if (shift > 64) return uint128_fallback(0, hi_) >> (shift - 64);
+    return {hi_ >> shift, (hi_ << (64 - shift)) | (lo_ >> shift)};
+  }
+  FMT_CONSTEXPR auto operator<<(int shift) const -> uint128_fallback {
+    if (shift == 64) return {lo_, 0};
+    if (shift > 64) return uint128_fallback(lo_, 0) << (shift - 64);
+    return {hi_ << shift | (lo_ >> (64 - shift)), (lo_ << shift)};
+  }
+  FMT_CONSTEXPR auto operator>>=(int shift) -> uint128_fallback& {
+    return *this = *this >> shift;
+  }
+  FMT_CONSTEXPR void operator+=(uint128_fallback n) {
+    uint64_t new_lo = lo_ + n.lo_;
+    uint64_t new_hi = hi_ + n.hi_ + (new_lo < lo_ ? 1 : 0);
+    FMT_ASSERT(new_hi >= hi_, "");
+    lo_ = new_lo;
+    hi_ = new_hi;
+  }
+
+  FMT_CONSTEXPR20 uint128_fallback& operator+=(uint64_t n) noexcept {
+    if (is_constant_evaluated()) {
+      lo_ += n;
+      hi_ += (lo_ < n ? 1 : 0);
+      return *this;
     }
+#if FMT_HAS_BUILTIN(__builtin_addcll) && !defined(__ibmxl__)
+    unsigned long long carry;
+    lo_ = __builtin_addcll(lo_, n, 0, &carry);
+    hi_ += carry;
+#elif FMT_HAS_BUILTIN(__builtin_ia32_addcarryx_u64) && !defined(__ibmxl__)
+    unsigned long long result;
+    auto carry = __builtin_ia32_addcarryx_u64(0, lo_, n, &result);
+    lo_ = result;
+    hi_ += carry;
+#elif defined(_MSC_VER) && defined(_M_X64)
+    auto carry = _addcarry_u64(0, lo_, n, &lo_);
+    _addcarry_u64(carry, hi_, 0, &hi_);
+#else
+    lo_ += n;
+    hi_ += (lo_ < n ? 1 : 0);
+#endif
+    return *this;
   }
 };
+
+using uint128_t = conditional_t<FMT_USE_INT128, uint128_opt, uint128_fallback>;
+
 #ifdef UINTPTR_MAX
 using uintptr_t = ::uintptr_t;
-inline auto to_uintptr(const void* p) -> uintptr_t {
-  return bit_cast<uintptr_t>(p);
-}
 #else
-using uintptr_t = fallback_uintptr;
-inline auto to_uintptr(const void* p) -> fallback_uintptr {
-  return fallback_uintptr(p);
-}
+using uintptr_t = uint128_t;
 #endif
 
 // Returns the largest possible value for type T. Same as
@@ -344,16 +441,31 @@ template <typename T> constexpr auto num_bits() -> int {
   return std::numeric_limits<T>::digits;
 }
 // std::numeric_limits<T>::digits may return 0 for 128-bit ints.
-template <> constexpr auto num_bits<int128_t>() -> int { return 128; }
+template <> constexpr auto num_bits<int128_opt>() -> int { return 128; }
 template <> constexpr auto num_bits<uint128_t>() -> int { return 128; }
-template <> constexpr auto num_bits<fallback_uintptr>() -> int {
-  return static_cast<int>(sizeof(void*) *
-                          std::numeric_limits<unsigned char>::digits);
+
+// A heterogeneous bit_cast used for converting 96-bit long double to uint128_t
+// and 128-bit pointers to uint128_fallback.
+template <typename To, typename From, FMT_ENABLE_IF(sizeof(To) > sizeof(From))>
+inline auto bit_cast(const From& from) -> To {
+  constexpr auto size = static_cast<int>(sizeof(From) / sizeof(unsigned));
+  struct data_t {
+    unsigned value[static_cast<unsigned>(size)];
+  } data = bit_cast<data_t>(from);
+  auto result = To();
+  if (const_check(is_big_endian())) {
+    for (int i = 0; i < size; ++i)
+      result = (result << num_bits<unsigned>()) | data.value[i];
+  } else {
+    for (int i = size - 1; i >= 0; --i)
+      result = (result << num_bits<unsigned>()) | data.value[i];
+  }
+  return result;
 }
 
 FMT_INLINE void assume(bool condition) {
   (void)condition;
-#if FMT_HAS_BUILTIN(__builtin_assume)
+#if FMT_HAS_BUILTIN(__builtin_assume) && !FMT_ICC_VERSION
   __builtin_assume(condition);
 #endif
 }
@@ -495,19 +607,23 @@ FMT_CONSTEXPR inline auto utf8_decode(const char* s, uint32_t* c, int* e)
   constexpr const int shiftc[] = {0, 18, 12, 6, 0};
   constexpr const int shifte[] = {0, 6, 4, 2, 0};
 
-  int len = code_point_length(s);
-  const char* next = s + len;
+  int len = code_point_length_impl(*s);
+  // Compute the pointer to the next character early so that the next
+  // iteration can start working on the next character. Neither Clang
+  // nor GCC figure out this reordering on their own.
+  const char* next = s + len + !len;
+
+  using uchar = unsigned char;
 
   // Assume a four-byte character and load four bytes. Unused bits are
   // shifted out.
-  *c = uint32_t(s[0] & masks[len]) << 18;
-  *c |= uint32_t(s[1] & 0x3f) << 12;
-  *c |= uint32_t(s[2] & 0x3f) << 6;
-  *c |= uint32_t(s[3] & 0x3f) << 0;
+  *c = uint32_t(uchar(s[0]) & masks[len]) << 18;
+  *c |= uint32_t(uchar(s[1]) & 0x3f) << 12;
+  *c |= uint32_t(uchar(s[2]) & 0x3f) << 6;
+  *c |= uint32_t(uchar(s[3]) & 0x3f) << 0;
   *c >>= shiftc[len];
 
   // Accumulate the various error conditions.
-  using uchar = unsigned char;
   *e = (*c < mins[len]) << 6;       // non-canonical encoding
   *e |= ((*c >> 11) == 0x1b) << 7;  // surrogate half?
   *e |= (*c > 0x10FFFF) << 8;       // out of range?
@@ -531,8 +647,8 @@ FMT_CONSTEXPR void for_each_codepoint(string_view s, F f) {
     auto error = 0;
     auto end = utf8_decode(buf_ptr, &cp, &error);
     bool result = f(error ? invalid_code_point : cp,
-                    string_view(ptr, to_unsigned(end - buf_ptr)));
-    return result ? end : nullptr;
+                    string_view(ptr, error ? 1 : to_unsigned(end - buf_ptr)));
+    return result ? (error ? buf_ptr + 1 : end) : nullptr;
   };
   auto p = s.data();
   const size_t block_size = 4;  // utf8_decode always reads blocks of 4 chars.
@@ -595,8 +711,8 @@ FMT_CONSTEXPR inline size_t compute_width(string_view s) {
 }
 
 inline auto compute_width(basic_string_view<char8_type> s) -> size_t {
-  return compute_width(basic_string_view<char>(
-      reinterpret_cast<const char*>(s.data()), s.size()));
+  return compute_width(
+      string_view(reinterpret_cast<const char*>(s.data()), s.size()));
 }
 
 template <typename Char>
@@ -606,9 +722,8 @@ inline auto code_point_index(basic_string_view<Char> s, size_t n) -> size_t {
 }
 
 // Calculates the index of the nth code point in a UTF-8 string.
-inline auto code_point_index(basic_string_view<char8_type> s, size_t n)
-    -> size_t {
-  const char8_type* data = s.data();
+inline auto code_point_index(string_view s, size_t n) -> size_t {
+  const char* data = s.data();
   size_t num_code_points = 0;
   for (size_t i = 0, size = s.size(); i != size; ++i) {
     if ((data[i] & 0xc0) != 0x80 && ++num_code_points > n) return i;
@@ -616,11 +731,38 @@ inline auto code_point_index(basic_string_view<char8_type> s, size_t n)
   return s.size();
 }
 
+inline auto code_point_index(basic_string_view<char8_type> s, size_t n)
+    -> size_t {
+  return code_point_index(
+      string_view(reinterpret_cast<const char*>(s.data()), s.size()), n);
+}
+
+#ifndef FMT_USE_FLOAT128
+#  ifdef __SIZEOF_FLOAT128__
+#    define FMT_USE_FLOAT128 1
+#  else
+#    define FMT_USE_FLOAT128 0
+#  endif
+#endif
+#if FMT_USE_FLOAT128
+using float128 = __float128;
+#else
+using float128 = void;
+#endif
+template <typename T> using is_float128 = std::is_same<T, float128>;
+
+template <typename T>
+using is_floating_point =
+    bool_constant<std::is_floating_point<T>::value || is_float128<T>::value>;
+
 template <typename T, bool = std::is_floating_point<T>::value>
 struct is_fast_float : bool_constant<std::numeric_limits<T>::is_iec559 &&
                                      sizeof(T) <= sizeof(double)> {};
 template <typename T> struct is_fast_float<T, false> : std::false_type {};
 
+template <typename T>
+using is_double_double = bool_constant<std::numeric_limits<T>::digits == 106>;
+
 #ifndef FMT_USE_FULL_CACHE_DRAGONBOX
 #  define FMT_USE_FULL_CACHE_DRAGONBOX 0
 #endif
@@ -698,9 +840,7 @@ class basic_memory_buffer final : public detail::buffer<T> {
       const Allocator& alloc = Allocator())
       : alloc_(alloc) {
     this->set(store_, SIZE);
-    if (detail::is_constant_evaluated()) {
-      detail::fill_n(store_, SIZE, T{});
-    }
+    if (detail::is_constant_evaluated()) detail::fill_n(store_, SIZE, T());
   }
   FMT_CONSTEXPR20 ~basic_memory_buffer() { deallocate(); }
 
@@ -712,18 +852,14 @@ class basic_memory_buffer final : public detail::buffer<T> {
     size_t size = other.size(), capacity = other.capacity();
     if (data == other.store_) {
       this->set(store_, capacity);
-      if (detail::is_constant_evaluated()) {
-        detail::copy_str<T>(other.store_, other.store_ + size,
-                            detail::make_checked(store_, capacity));
-      } else {
-        std::uninitialized_copy(other.store_, other.store_ + size,
-                                detail::make_checked(store_, capacity));
-      }
+      detail::copy_str<T>(other.store_, other.store_ + size,
+                          detail::make_checked(store_, capacity));
     } else {
       this->set(data, capacity);
       // Set pointer to the inline array so that delete is not called
       // when deallocating.
       other.set(other.store_, 0);
+      other.clear();
     }
     this->resize(size);
   }
@@ -735,8 +871,7 @@ class basic_memory_buffer final : public detail::buffer<T> {
     of the other object to it.
     \endrst
    */
-  FMT_CONSTEXPR20 basic_memory_buffer(basic_memory_buffer&& other)
-      FMT_NOEXCEPT {
+  FMT_CONSTEXPR20 basic_memory_buffer(basic_memory_buffer&& other) noexcept {
     move(other);
   }
 
@@ -745,8 +880,7 @@ class basic_memory_buffer final : public detail::buffer<T> {
     Moves the content of the other ``basic_memory_buffer`` object to this one.
     \endrst
    */
-  auto operator=(basic_memory_buffer&& other) FMT_NOEXCEPT
-      -> basic_memory_buffer& {
+  auto operator=(basic_memory_buffer&& other) noexcept -> basic_memory_buffer& {
     FMT_ASSERT(this != &other, "");
     deallocate();
     move(other);
@@ -776,9 +910,7 @@ class basic_memory_buffer final : public detail::buffer<T> {
 template <typename T, size_t SIZE, typename Allocator>
 FMT_CONSTEXPR20 void basic_memory_buffer<T, SIZE, Allocator>::grow(
     size_t size) {
-#ifdef FMT_FUZZ
-  if (size > 5000) throw std::runtime_error("fuzz mode - won't grow that much");
-#endif
+  detail::abort_fuzzing_if(size > 5000);
   const size_t max_size = std::allocator_traits<Allocator>::max_size(alloc_);
   size_t old_capacity = this->capacity();
   size_t new_capacity = old_capacity + old_capacity / 2;
@@ -806,8 +938,11 @@ struct is_contiguous<basic_memory_buffer<T, SIZE, Allocator>> : std::true_type {
 };
 
 namespace detail {
+#ifdef _WIN32
+FMT_API bool write_console(std::FILE* f, string_view text);
+#endif
 FMT_API void print(std::FILE*, string_view);
-}
+}  // namespace detail
 
 /** A formatting error such as invalid format string. */
 FMT_CLASS_API
@@ -820,39 +955,17 @@ class FMT_API format_error : public std::runtime_error {
   format_error& operator=(const format_error&) = default;
   format_error(format_error&&) = default;
   format_error& operator=(format_error&&) = default;
-  ~format_error() FMT_NOEXCEPT override FMT_MSC_DEFAULT;
+  ~format_error() noexcept override FMT_MSC_DEFAULT;
 };
 
-/**
-  \rst
-  Constructs a `~fmt::format_arg_store` object that contains references
-  to arguments and can be implicitly converted to `~fmt::format_args`.
-  If ``fmt`` is a compile-time string then `make_args_checked` checks
-  its validity at compile time.
-  \endrst
- */
-template <typename... Args, typename S, typename Char = char_t<S>>
-FMT_INLINE auto make_args_checked(const S& fmt,
-                                  const remove_reference_t<Args>&... args)
-    -> format_arg_store<buffer_context<Char>, remove_reference_t<Args>...> {
-  static_assert(
-      detail::count<(
-              std::is_base_of<detail::view, remove_reference_t<Args>>::value &&
-              std::is_reference<Args>::value)...>() == 0,
-      "passing views as lvalues is disallowed");
-  detail::check_format_string<Args...>(fmt);
-  return {args...};
-}
-
-// compile-time support
 namespace detail_exported {
-#if FMT_USE_NONTYPE_TEMPLATE_PARAMETERS
+#if FMT_USE_NONTYPE_TEMPLATE_ARGS
 template <typename Char, size_t N> struct fixed_string {
   constexpr fixed_string(const Char (&str)[N]) {
     detail::copy_str<Char, const Char*, Char*>(static_cast<const Char*>(str),
                                                str + N, data);
   }
-  Char data[N]{};
+  Char data[N] = {};
 };
 #endif
 
@@ -874,30 +987,31 @@ constexpr auto compile_string_to_view(detail::std_string_view<Char> s)
 FMT_BEGIN_DETAIL_NAMESPACE
 
 template <typename T> struct is_integral : std::is_integral<T> {};
-template <> struct is_integral<int128_t> : std::true_type {};
+template <> struct is_integral<int128_opt> : std::true_type {};
 template <> struct is_integral<uint128_t> : std::true_type {};
 
 template <typename T>
 using is_signed =
     std::integral_constant<bool, std::numeric_limits<T>::is_signed ||
-                                     std::is_same<T, int128_t>::value>;
+                                     std::is_same<T, int128_opt>::value>;
 
 // Returns true if value is negative, false otherwise.
 // Same as `value < 0` but doesn't produce warnings if T is an unsigned type.
 template <typename T, FMT_ENABLE_IF(is_signed<T>::value)>
-FMT_CONSTEXPR auto is_negative(T value) -> bool {
+constexpr auto is_negative(T value) -> bool {
   return value < 0;
 }
 template <typename T, FMT_ENABLE_IF(!is_signed<T>::value)>
-FMT_CONSTEXPR auto is_negative(T) -> bool {
+constexpr auto is_negative(T) -> bool {
   return false;
 }
 
-template <typename T, FMT_ENABLE_IF(std::is_floating_point<T>::value)>
-FMT_CONSTEXPR auto is_supported_floating_point(T) -> uint16_t {
-  return (std::is_same<T, float>::value && FMT_USE_FLOAT) ||
-         (std::is_same<T, double>::value && FMT_USE_DOUBLE) ||
-         (std::is_same<T, long double>::value && FMT_USE_LONG_DOUBLE);
+template <typename T>
+FMT_CONSTEXPR auto is_supported_floating_point(T) -> bool {
+  if (std::is_same<T, float>()) return FMT_USE_FLOAT;
+  if (std::is_same<T, double>()) return FMT_USE_DOUBLE;
+  if (std::is_same<T, long double>()) return FMT_USE_LONG_DOUBLE;
+  return true;
 }
 
 // Smallest of uint32_t, uint64_t, uint128_t that is large enough to
@@ -948,7 +1062,7 @@ template <typename T> FMT_CONSTEXPR auto count_digits_fallback(T n) -> int {
   }
 }
 #if FMT_USE_INT128
-FMT_CONSTEXPR inline auto count_digits(uint128_t n) -> int {
+FMT_CONSTEXPR inline auto count_digits(uint128_opt n) -> int {
   return count_digits_fallback(n);
 }
 #endif
@@ -989,7 +1103,7 @@ FMT_CONSTEXPR20 inline auto count_digits(uint64_t n) -> int {
 template <int BITS, typename UInt>
 FMT_CONSTEXPR auto count_digits(UInt n) -> int {
 #ifdef FMT_BUILTIN_CLZ
-  if (num_bits<UInt>() == 32)
+  if (!is_constant_evaluated() && num_bits<UInt>() == 32)
     return (FMT_BUILTIN_CLZ(static_cast<uint32_t>(n) | 1) ^ 31) / BITS + 1;
 #endif
   // Lambda avoids unreachable code warnings from NVHPC.
@@ -1002,8 +1116,6 @@ FMT_CONSTEXPR auto count_digits(UInt n) -> int {
   }(n);
 }
 
-template <> auto count_digits<4>(detail::fallback_uintptr n) -> int;
-
 #ifdef FMT_BUILTIN_CLZ
 // It is a separate function rather than a part of count_digits to workaround
 // the lack of static constexpr in constexpr functions.
@@ -1039,15 +1151,11 @@ FMT_CONSTEXPR20 inline auto count_digits(uint32_t n) -> int {
   return count_digits_fallback(n);
 }
 
-template <typename Int> constexpr auto digits10() FMT_NOEXCEPT -> int {
+template <typename Int> constexpr auto digits10() noexcept -> int {
   return std::numeric_limits<Int>::digits10;
 }
-template <> constexpr auto digits10<int128_t>() FMT_NOEXCEPT -> int {
-  return 38;
-}
-template <> constexpr auto digits10<uint128_t>() FMT_NOEXCEPT -> int {
-  return 38;
-}
+template <> constexpr auto digits10<int128_opt>() noexcept -> int { return 38; }
+template <> constexpr auto digits10<uint128_t>() noexcept -> int { return 38; }
 
 template <typename Char> struct thousands_sep_result {
   std::string grouping;
@@ -1127,7 +1235,7 @@ FMT_CONSTEXPR20 auto format_decimal(Char* out, UInt value, int size)
 
 template <typename Char, typename UInt, typename Iterator,
           FMT_ENABLE_IF(!std::is_pointer<remove_cvref_t<Iterator>>::value)>
-inline auto format_decimal(Iterator out, UInt value, int size)
+FMT_CONSTEXPR inline auto format_decimal(Iterator out, UInt value, int size)
     -> format_decimal_result<Iterator> {
   // Buffer is large enough to hold all digits (digits10 + 1).
   Char buffer[digits10<UInt>() + 1];
@@ -1142,35 +1250,13 @@ FMT_CONSTEXPR auto format_uint(Char* buffer, UInt value, int num_digits,
   Char* end = buffer;
   do {
     const char* digits = upper ? "0123456789ABCDEF" : "0123456789abcdef";
-    unsigned digit = (value & ((1 << BASE_BITS) - 1));
+    unsigned digit = static_cast<unsigned>(value & ((1 << BASE_BITS) - 1));
     *--buffer = static_cast<Char>(BASE_BITS < 4 ? static_cast<char>('0' + digit)
                                                 : digits[digit]);
   } while ((value >>= BASE_BITS) != 0);
   return end;
 }
 
-template <unsigned BASE_BITS, typename Char>
-auto format_uint(Char* buffer, detail::fallback_uintptr n, int num_digits,
-                 bool = false) -> Char* {
-  auto char_digits = std::numeric_limits<unsigned char>::digits / 4;
-  int start = (num_digits + char_digits - 1) / char_digits - 1;
-  if (int start_digits = num_digits % char_digits) {
-    unsigned value = n.value[start--];
-    buffer = format_uint<BASE_BITS>(buffer, value, start_digits);
-  }
-  for (; start >= 0; --start) {
-    unsigned value = n.value[start];
-    buffer += char_digits;
-    auto p = buffer;
-    for (int i = 0; i < char_digits; ++i) {
-      unsigned digit = (value & ((1 << BASE_BITS) - 1));
-      *--p = static_cast<Char>("0123456789abcdef"[digit]);
-      value >>= BASE_BITS;
-    }
-  }
-  return buffer;
-}
-
 template <unsigned BASE_BITS, typename Char, typename It, typename UInt>
 inline auto format_uint(It out, UInt value, int num_digits, bool upper = false)
     -> It {
@@ -1200,58 +1286,45 @@ class utf8_to_utf16 {
 namespace dragonbox {
 
 // Type-specific information that Dragonbox uses.
-template <class T> struct float_info;
+template <typename T, typename Enable = void> struct float_info;
 
 template <> struct float_info<float> {
   using carrier_uint = uint32_t;
-  static const int significand_bits = 23;
   static const int exponent_bits = 8;
-  static const int min_exponent = -126;
-  static const int max_exponent = 127;
-  static const int exponent_bias = -127;
-  static const int decimal_digits = 9;
   static const int kappa = 1;
   static const int big_divisor = 100;
   static const int small_divisor = 10;
   static const int min_k = -31;
   static const int max_k = 46;
-  static const int cache_bits = 64;
-  static const int divisibility_check_by_5_threshold = 39;
-  static const int case_fc_pm_half_lower_threshold = -1;
-  static const int case_fc_pm_half_upper_threshold = 6;
-  static const int case_fc_lower_threshold = -2;
-  static const int case_fc_upper_threshold = 6;
-  static const int case_shorter_interval_left_endpoint_lower_threshold = 2;
-  static const int case_shorter_interval_left_endpoint_upper_threshold = 3;
   static const int shorter_interval_tie_lower_threshold = -35;
   static const int shorter_interval_tie_upper_threshold = -35;
-  static const int max_trailing_zeros = 7;
 };
 
 template <> struct float_info<double> {
   using carrier_uint = uint64_t;
-  static const int significand_bits = 52;
   static const int exponent_bits = 11;
-  static const int min_exponent = -1022;
-  static const int max_exponent = 1023;
-  static const int exponent_bias = -1023;
-  static const int decimal_digits = 17;
   static const int kappa = 2;
   static const int big_divisor = 1000;
   static const int small_divisor = 100;
   static const int min_k = -292;
   static const int max_k = 326;
-  static const int cache_bits = 128;
-  static const int divisibility_check_by_5_threshold = 86;
-  static const int case_fc_pm_half_lower_threshold = -2;
-  static const int case_fc_pm_half_upper_threshold = 9;
-  static const int case_fc_lower_threshold = -4;
-  static const int case_fc_upper_threshold = 9;
-  static const int case_shorter_interval_left_endpoint_lower_threshold = 2;
-  static const int case_shorter_interval_left_endpoint_upper_threshold = 3;
   static const int shorter_interval_tie_lower_threshold = -77;
   static const int shorter_interval_tie_upper_threshold = -77;
-  static const int max_trailing_zeros = 16;
+};
+
+// An 80- or 128-bit floating point number.
+template <typename T>
+struct float_info<T, enable_if_t<std::numeric_limits<T>::digits == 64 ||
+                                 std::numeric_limits<T>::digits == 113 ||
+                                 is_float128<T>::value>> {
+  using carrier_uint = detail::uint128_t;
+  static const int exponent_bits = 15;
+};
+
+// A double-double floating point number.
+template <typename T>
+struct float_info<T, enable_if_t<is_double_double<T>::value>> {
+  using carrier_uint = detail::uint128_t;
 };
 
 template <typename T> struct decimal_fp {
@@ -1260,16 +1333,35 @@ template <typename T> struct decimal_fp {
   int exponent;
 };
 
-template <typename T>
-FMT_API auto to_decimal(T x) FMT_NOEXCEPT -> decimal_fp<T>;
+template <typename T> FMT_API auto to_decimal(T x) noexcept -> decimal_fp<T>;
 }  // namespace dragonbox
 
-template <typename T>
+// Returns true iff Float has the implicit bit which is not stored.
+template <typename Float> constexpr bool has_implicit_bit() {
+  // An 80-bit FP number has a 64-bit significand an no implicit bit.
+  return std::numeric_limits<Float>::digits != 64;
+}
+
+// Returns the number of significand bits stored in Float. The implicit bit is
+// not counted since it is not stored.
+template <typename Float> constexpr int num_significand_bits() {
+  // std::numeric_limits may not support __float128.
+  return is_float128<Float>() ? 112
+                              : (std::numeric_limits<Float>::digits -
+                                 (has_implicit_bit<Float>() ? 1 : 0));
+}
+
+template <typename Float>
 constexpr auto exponent_mask() ->
-    typename dragonbox::float_info<T>::carrier_uint {
-  using uint = typename dragonbox::float_info<T>::carrier_uint;
-  return ((uint(1) << dragonbox::float_info<T>::exponent_bits) - 1)
-         << dragonbox::float_info<T>::significand_bits;
+    typename dragonbox::float_info<Float>::carrier_uint {
+  using uint = typename dragonbox::float_info<Float>::carrier_uint;
+  return ((uint(1) << dragonbox::float_info<Float>::exponent_bits) - 1)
+         << num_significand_bits<Float>();
+}
+template <typename Float> constexpr auto exponent_bias() -> int {
+  // std::numeric_limits may not support __float128.
+  return is_float128<Float>() ? 16383
+                              : std::numeric_limits<Float>::max_exponent - 1;
 }
 
 // Writes the exponent exp in the form "[+-]d{2,3}" to buffer.
@@ -1294,21 +1386,253 @@ FMT_CONSTEXPR auto write_exponent(int exp, It it) -> It {
   return it;
 }
 
-template <typename T>
-FMT_HEADER_ONLY_CONSTEXPR20 auto format_float(T value, int precision,
-                                              float_specs specs,
-                                              buffer<char>& buf) -> int;
+// A floating-point number f * pow(2, e) where F is an unsigned type.
+template <typename F> struct basic_fp {
+  F f;
+  int e;
 
-// Formats a floating-point number with snprintf.
-template <typename T>
-auto snprintf_float(T value, int precision, float_specs specs,
-                    buffer<char>& buf) -> int;
+  static constexpr const int num_significand_bits =
+      static_cast<int>(sizeof(F) * num_bits<unsigned char>());
 
-template <typename T> constexpr auto promote_float(T value) -> T {
+  constexpr basic_fp() : f(0), e(0) {}
+  constexpr basic_fp(uint64_t f_val, int e_val) : f(f_val), e(e_val) {}
+
+  // Constructs fp from an IEEE754 floating-point number.
+  template <typename Float> FMT_CONSTEXPR basic_fp(Float n) { assign(n); }
+
+  // Assigns n to this and return true iff predecessor is closer than successor.
+  template <typename Float, FMT_ENABLE_IF(!is_double_double<Float>::value)>
+  FMT_CONSTEXPR auto assign(Float n) -> bool {
+    static_assert(std::numeric_limits<Float>::digits <= 113, "unsupported FP");
+    // Assume Float is in the format [sign][exponent][significand].
+    using carrier_uint = typename dragonbox::float_info<Float>::carrier_uint;
+    const auto num_float_significand_bits =
+        detail::num_significand_bits<Float>();
+    const auto implicit_bit = carrier_uint(1) << num_float_significand_bits;
+    const auto significand_mask = implicit_bit - 1;
+    auto u = bit_cast<carrier_uint>(n);
+    f = static_cast<F>(u & significand_mask);
+    auto biased_e = static_cast<int>((u & exponent_mask<Float>()) >>
+                                     num_float_significand_bits);
+    // The predecessor is closer if n is a normalized power of 2 (f == 0)
+    // other than the smallest normalized number (biased_e > 1).
+    auto is_predecessor_closer = f == 0 && biased_e > 1;
+    if (biased_e == 0)
+      biased_e = 1;  // Subnormals use biased exponent 1 (min exponent).
+    else if (has_implicit_bit<Float>())
+      f += static_cast<F>(implicit_bit);
+    e = biased_e - exponent_bias<Float>() - num_float_significand_bits;
+    if (!has_implicit_bit<Float>()) ++e;
+    return is_predecessor_closer;
+  }
+
+  template <typename Float, FMT_ENABLE_IF(is_double_double<Float>::value)>
+  FMT_CONSTEXPR auto assign(Float n) -> bool {
+    static_assert(std::numeric_limits<double>::is_iec559, "unsupported FP");
+    return assign(static_cast<double>(n));
+  }
+};
+
+using fp = basic_fp<unsigned long long>;
+
+// Normalizes the value converted from double and multiplied by (1 << SHIFT).
+template <int SHIFT = 0, typename F>
+FMT_CONSTEXPR basic_fp<F> normalize(basic_fp<F> value) {
+  // Handle subnormals.
+  const auto implicit_bit = F(1) << num_significand_bits<double>();
+  const auto shifted_implicit_bit = implicit_bit << SHIFT;
+  while ((value.f & shifted_implicit_bit) == 0) {
+    value.f <<= 1;
+    --value.e;
+  }
+  // Subtract 1 to account for hidden bit.
+  const auto offset = basic_fp<F>::num_significand_bits -
+                      num_significand_bits<double>() - SHIFT - 1;
+  value.f <<= offset;
+  value.e -= offset;
   return value;
 }
-constexpr auto promote_float(float value) -> double {
-  return static_cast<double>(value);
+
+// Computes lhs * rhs / pow(2, 64) rounded to nearest with half-up tie breaking.
+FMT_CONSTEXPR inline uint64_t multiply(uint64_t lhs, uint64_t rhs) {
+#if FMT_USE_INT128
+  auto product = static_cast<__uint128_t>(lhs) * rhs;
+  auto f = static_cast<uint64_t>(product >> 64);
+  return (static_cast<uint64_t>(product) & (1ULL << 63)) != 0 ? f + 1 : f;
+#else
+  // Multiply 32-bit parts of significands.
+  uint64_t mask = (1ULL << 32) - 1;
+  uint64_t a = lhs >> 32, b = lhs & mask;
+  uint64_t c = rhs >> 32, d = rhs & mask;
+  uint64_t ac = a * c, bc = b * c, ad = a * d, bd = b * d;
+  // Compute mid 64-bit of result and round.
+  uint64_t mid = (bd >> 32) + (ad & mask) + (bc & mask) + (1U << 31);
+  return ac + (ad >> 32) + (bc >> 32) + (mid >> 32);
+#endif
+}
+
+FMT_CONSTEXPR inline fp operator*(fp x, fp y) {
+  return {multiply(x.f, y.f), x.e + y.e + 64};
+}
+
+template <typename T = void> struct basic_data {
+  // Normalized 64-bit significands of pow(10, k), for k = -348, -340, ..., 340.
+  // These are generated by support/compute-powers.py.
+  static constexpr uint64_t pow10_significands[87] = {
+      0xfa8fd5a0081c0288, 0xbaaee17fa23ebf76, 0x8b16fb203055ac76,
+      0xcf42894a5dce35ea, 0x9a6bb0aa55653b2d, 0xe61acf033d1a45df,
+      0xab70fe17c79ac6ca, 0xff77b1fcbebcdc4f, 0xbe5691ef416bd60c,
+      0x8dd01fad907ffc3c, 0xd3515c2831559a83, 0x9d71ac8fada6c9b5,
+      0xea9c227723ee8bcb, 0xaecc49914078536d, 0x823c12795db6ce57,
+      0xc21094364dfb5637, 0x9096ea6f3848984f, 0xd77485cb25823ac7,
+      0xa086cfcd97bf97f4, 0xef340a98172aace5, 0xb23867fb2a35b28e,
+      0x84c8d4dfd2c63f3b, 0xc5dd44271ad3cdba, 0x936b9fcebb25c996,
+      0xdbac6c247d62a584, 0xa3ab66580d5fdaf6, 0xf3e2f893dec3f126,
+      0xb5b5ada8aaff80b8, 0x87625f056c7c4a8b, 0xc9bcff6034c13053,
+      0x964e858c91ba2655, 0xdff9772470297ebd, 0xa6dfbd9fb8e5b88f,
+      0xf8a95fcf88747d94, 0xb94470938fa89bcf, 0x8a08f0f8bf0f156b,
+      0xcdb02555653131b6, 0x993fe2c6d07b7fac, 0xe45c10c42a2b3b06,
+      0xaa242499697392d3, 0xfd87b5f28300ca0e, 0xbce5086492111aeb,
+      0x8cbccc096f5088cc, 0xd1b71758e219652c, 0x9c40000000000000,
+      0xe8d4a51000000000, 0xad78ebc5ac620000, 0x813f3978f8940984,
+      0xc097ce7bc90715b3, 0x8f7e32ce7bea5c70, 0xd5d238a4abe98068,
+      0x9f4f2726179a2245, 0xed63a231d4c4fb27, 0xb0de65388cc8ada8,
+      0x83c7088e1aab65db, 0xc45d1df942711d9a, 0x924d692ca61be758,
+      0xda01ee641a708dea, 0xa26da3999aef774a, 0xf209787bb47d6b85,
+      0xb454e4a179dd1877, 0x865b86925b9bc5c2, 0xc83553c5c8965d3d,
+      0x952ab45cfa97a0b3, 0xde469fbd99a05fe3, 0xa59bc234db398c25,
+      0xf6c69a72a3989f5c, 0xb7dcbf5354e9bece, 0x88fcf317f22241e2,
+      0xcc20ce9bd35c78a5, 0x98165af37b2153df, 0xe2a0b5dc971f303a,
+      0xa8d9d1535ce3b396, 0xfb9b7cd9a4a7443c, 0xbb764c4ca7a44410,
+      0x8bab8eefb6409c1a, 0xd01fef10a657842c, 0x9b10a4e5e9913129,
+      0xe7109bfba19c0c9d, 0xac2820d9623bf429, 0x80444b5e7aa7cf85,
+      0xbf21e44003acdd2d, 0x8e679c2f5e44ff8f, 0xd433179d9c8cb841,
+      0x9e19db92b4e31ba9, 0xeb96bf6ebadf77d9, 0xaf87023b9bf0ee6b,
+  };
+
+#if FMT_GCC_VERSION && FMT_GCC_VERSION < 409
+#  pragma GCC diagnostic push
+#  pragma GCC diagnostic ignored "-Wnarrowing"
+#endif
+  // Binary exponents of pow(10, k), for k = -348, -340, ..., 340, corresponding
+  // to significands above.
+  static constexpr int16_t pow10_exponents[87] = {
+      -1220, -1193, -1166, -1140, -1113, -1087, -1060, -1034, -1007, -980, -954,
+      -927,  -901,  -874,  -847,  -821,  -794,  -768,  -741,  -715,  -688, -661,
+      -635,  -608,  -582,  -555,  -529,  -502,  -475,  -449,  -422,  -396, -369,
+      -343,  -316,  -289,  -263,  -236,  -210,  -183,  -157,  -130,  -103, -77,
+      -50,   -24,   3,     30,    56,    83,    109,   136,   162,   189,  216,
+      242,   269,   295,   322,   348,   375,   402,   428,   455,   481,  508,
+      534,   561,   588,   614,   641,   667,   694,   720,   747,   774,  800,
+      827,   853,   880,   907,   933,   960,   986,   1013,  1039,  1066};
+#if FMT_GCC_VERSION && FMT_GCC_VERSION < 409
+#  pragma GCC diagnostic pop
+#endif
+
+  static constexpr uint64_t power_of_10_64[20] = {
+      1, FMT_POWERS_OF_10(1ULL), FMT_POWERS_OF_10(1000000000ULL),
+      10000000000000000000ULL};
+};
+
+#if FMT_CPLUSPLUS < 201703L
+template <typename T> constexpr uint64_t basic_data<T>::pow10_significands[];
+template <typename T> constexpr int16_t basic_data<T>::pow10_exponents[];
+template <typename T> constexpr uint64_t basic_data<T>::power_of_10_64[];
+#endif
+
+// This is a struct rather than an alias to avoid shadowing warnings in gcc.
+struct data : basic_data<> {};
+
+// Returns a cached power of 10 `c_k = c_k.f * pow(2, c_k.e)` such that its
+// (binary) exponent satisfies `min_exponent <= c_k.e <= min_exponent + 28`.
+FMT_CONSTEXPR inline fp get_cached_power(int min_exponent,
+                                         int& pow10_exponent) {
+  const int shift = 32;
+  // log10(2) = 0x0.4d104d427de7fbcc...
+  const int64_t significand = 0x4d104d427de7fbcc;
+  int index = static_cast<int>(
+      ((min_exponent + fp::num_significand_bits - 1) * (significand >> shift) +
+       ((int64_t(1) << shift) - 1))  // ceil
+      >> 32                          // arithmetic shift
+  );
+  // Decimal exponent of the first (smallest) cached power of 10.
+  const int first_dec_exp = -348;
+  // Difference between 2 consecutive decimal exponents in cached powers of 10.
+  const int dec_exp_step = 8;
+  index = (index - first_dec_exp - 1) / dec_exp_step + 1;
+  pow10_exponent = first_dec_exp + index * dec_exp_step;
+  // Using *(x + index) instead of x[index] avoids an issue with some compilers
+  // using the EDG frontend (e.g. nvhpc/22.3 in C++17 mode).
+  return {*(data::pow10_significands + index),
+          *(data::pow10_exponents + index)};
+}
+
+#ifndef _MSC_VER
+#  define FMT_SNPRINTF snprintf
+#else
+FMT_API auto fmt_snprintf(char* buf, size_t size, const char* fmt, ...) -> int;
+#  define FMT_SNPRINTF fmt_snprintf
+#endif  // _MSC_VER
+
+// Formats a floating-point number with snprintf using the hexfloat format.
+template <typename T>
+auto snprintf_float(T value, int precision, float_specs specs,
+                    buffer<char>& buf) -> int {
+  // Buffer capacity must be non-zero, otherwise MSVC's vsnprintf_s will fail.
+  FMT_ASSERT(buf.capacity() > buf.size(), "empty buffer");
+  FMT_ASSERT(specs.format == float_format::hex, "");
+  static_assert(!std::is_same<T, float>::value, "");
+
+  // Build the format string.
+  char format[7];  // The longest format is "%#.*Le".
+  char* format_ptr = format;
+  *format_ptr++ = '%';
+  if (specs.showpoint) *format_ptr++ = '#';
+  if (precision >= 0) {
+    *format_ptr++ = '.';
+    *format_ptr++ = '*';
+  }
+  if (std::is_same<T, long double>()) *format_ptr++ = 'L';
+  *format_ptr++ = specs.upper ? 'A' : 'a';
+  *format_ptr = '\0';
+
+  // Format using snprintf.
+  auto offset = buf.size();
+  for (;;) {
+    auto begin = buf.data() + offset;
+    auto capacity = buf.capacity() - offset;
+    abort_fuzzing_if(precision > 100000);
+    // Suppress the warning about a nonliteral format string.
+    // Cannot use auto because of a bug in MinGW (#1532).
+    int (*snprintf_ptr)(char*, size_t, const char*, ...) = FMT_SNPRINTF;
+    int result = precision >= 0
+                     ? snprintf_ptr(begin, capacity, format, precision, value)
+                     : snprintf_ptr(begin, capacity, format, value);
+    if (result < 0) {
+      // The buffer will grow exponentially.
+      buf.try_reserve(buf.capacity() + 1);
+      continue;
+    }
+    auto size = to_unsigned(result);
+    // Size equal to capacity means that the last character was truncated.
+    if (size < capacity) {
+      buf.try_resize(size + offset);
+      return 0;
+    }
+    buf.try_reserve(size + offset + 1);  // Add 1 for the terminating '\0'.
+  }
+}
+
+template <typename T>
+using convert_float_result =
+    conditional_t<std::is_same<T, float>::value ||
+                      std::numeric_limits<T>::digits ==
+                          std::numeric_limits<double>::digits,
+                  double, T>;
+
+template <typename T>
+constexpr auto convert_float(T value) -> convert_float_result<T> {
+  return static_cast<convert_float_result<T>>(value);
 }
 
 template <typename OutputIt, typename Char>
@@ -1377,11 +1701,172 @@ auto write_ptr(OutputIt out, UIntPtr value,
                : base_iterator(out, write(reserve(out, size)));
 }
 
+// Returns true iff the code point cp is printable.
+FMT_API auto is_printable(uint32_t cp) -> bool;
+
+inline auto needs_escape(uint32_t cp) -> bool {
+  return cp < 0x20 || cp == 0x7f || cp == '"' || cp == '\\' ||
+         !is_printable(cp);
+}
+
+template <typename Char> struct find_escape_result {
+  const Char* begin;
+  const Char* end;
+  uint32_t cp;
+};
+
+template <typename Char>
+using make_unsigned_char =
+    typename conditional_t<std::is_integral<Char>::value,
+                           std::make_unsigned<Char>,
+                           type_identity<uint32_t>>::type;
+
+template <typename Char>
+auto find_escape(const Char* begin, const Char* end)
+    -> find_escape_result<Char> {
+  for (; begin != end; ++begin) {
+    uint32_t cp = static_cast<make_unsigned_char<Char>>(*begin);
+    if (const_check(sizeof(Char) == 1) && cp >= 0x80) continue;
+    if (needs_escape(cp)) return {begin, begin + 1, cp};
+  }
+  return {begin, nullptr, 0};
+}
+
+inline auto find_escape(const char* begin, const char* end)
+    -> find_escape_result<char> {
+  if (!is_utf8()) return find_escape<char>(begin, end);
+  auto result = find_escape_result<char>{end, nullptr, 0};
+  for_each_codepoint(string_view(begin, to_unsigned(end - begin)),
+                     [&](uint32_t cp, string_view sv) {
+                       if (needs_escape(cp)) {
+                         result = {sv.begin(), sv.end(), cp};
+                         return false;
+                       }
+                       return true;
+                     });
+  return result;
+}
+
+#define FMT_STRING_IMPL(s, base, explicit)                                    \
+  [] {                                                                        \
+    /* Use the hidden visibility as a workaround for a GCC bug (#1973). */    \
+    /* Use a macro-like name to avoid shadowing warnings. */                  \
+    struct FMT_GCC_VISIBILITY_HIDDEN FMT_COMPILE_STRING : base {              \
+      using char_type FMT_MAYBE_UNUSED = fmt::remove_cvref_t<decltype(s[0])>; \
+      FMT_MAYBE_UNUSED FMT_CONSTEXPR explicit                                 \
+      operator fmt::basic_string_view<char_type>() const {                    \
+        return fmt::detail_exported::compile_string_to_view<char_type>(s);    \
+      }                                                                       \
+    };                                                                        \
+    return FMT_COMPILE_STRING();                                              \
+  }()
+
+/**
+  \rst
+  Constructs a compile-time format string from a string literal *s*.
+
+  **Example**::
+
+    // A compile-time error because 'd' is an invalid specifier for strings.
+    std::string s = fmt::format(FMT_STRING("{:d}"), "foo");
+  \endrst
+ */
+#define FMT_STRING(s) FMT_STRING_IMPL(s, fmt::detail::compile_string, )
+
+template <size_t width, typename Char, typename OutputIt>
+auto write_codepoint(OutputIt out, char prefix, uint32_t cp) -> OutputIt {
+  *out++ = static_cast<Char>('\\');
+  *out++ = static_cast<Char>(prefix);
+  Char buf[width];
+  fill_n(buf, width, static_cast<Char>('0'));
+  format_uint<4>(buf, cp, width);
+  return copy_str<Char>(buf, buf + width, out);
+}
+
+template <typename OutputIt, typename Char>
+auto write_escaped_cp(OutputIt out, const find_escape_result<Char>& escape)
+    -> OutputIt {
+  auto c = static_cast<Char>(escape.cp);
+  switch (escape.cp) {
+  case '\n':
+    *out++ = static_cast<Char>('\\');
+    c = static_cast<Char>('n');
+    break;
+  case '\r':
+    *out++ = static_cast<Char>('\\');
+    c = static_cast<Char>('r');
+    break;
+  case '\t':
+    *out++ = static_cast<Char>('\\');
+    c = static_cast<Char>('t');
+    break;
+  case '"':
+    FMT_FALLTHROUGH;
+  case '\'':
+    FMT_FALLTHROUGH;
+  case '\\':
+    *out++ = static_cast<Char>('\\');
+    break;
+  default:
+    if (is_utf8()) {
+      if (escape.cp < 0x100) {
+        return write_codepoint<2, Char>(out, 'x', escape.cp);
+      }
+      if (escape.cp < 0x10000) {
+        return write_codepoint<4, Char>(out, 'u', escape.cp);
+      }
+      if (escape.cp < 0x110000) {
+        return write_codepoint<8, Char>(out, 'U', escape.cp);
+      }
+    }
+    for (Char escape_char : basic_string_view<Char>(
+             escape.begin, to_unsigned(escape.end - escape.begin))) {
+      out = write_codepoint<2, Char>(out, 'x',
+                                     static_cast<uint32_t>(escape_char) & 0xFF);
+    }
+    return out;
+  }
+  *out++ = c;
+  return out;
+}
+
+template <typename Char, typename OutputIt>
+auto write_escaped_string(OutputIt out, basic_string_view<Char> str)
+    -> OutputIt {
+  *out++ = static_cast<Char>('"');
+  auto begin = str.begin(), end = str.end();
+  do {
+    auto escape = find_escape(begin, end);
+    out = copy_str<Char>(begin, escape.begin, out);
+    begin = escape.end;
+    if (!begin) break;
+    out = write_escaped_cp<OutputIt, Char>(out, escape);
+  } while (begin != end);
+  *out++ = static_cast<Char>('"');
+  return out;
+}
+
+template <typename Char, typename OutputIt>
+auto write_escaped_char(OutputIt out, Char v) -> OutputIt {
+  *out++ = static_cast<Char>('\'');
+  if ((needs_escape(static_cast<uint32_t>(v)) && v != static_cast<Char>('"')) ||
+      v == static_cast<Char>('\'')) {
+    out = write_escaped_cp(
+        out, find_escape_result<Char>{&v, &v + 1, static_cast<uint32_t>(v)});
+  } else {
+    *out++ = v;
+  }
+  *out++ = static_cast<Char>('\'');
+  return out;
+}
+
 template <typename Char, typename OutputIt>
 FMT_CONSTEXPR auto write_char(OutputIt out, Char value,
                               const basic_format_specs<Char>& specs)
     -> OutputIt {
+  bool is_debug = specs.type == presentation_type::debug;
   return write_padded(out, specs, 1, [=](reserve_iterator<OutputIt> it) {
+    if (is_debug) return write_escaped_char(it, value);
     *it++ = value;
     return it;
   });
@@ -1519,7 +2004,10 @@ auto write_int_localized(OutputIt out, UInt value, unsigned prefix,
                               grouping.count_separators(num_digits));
   return write_padded<align::right>(
       out, specs, size, size, [&](reserve_iterator<OutputIt> it) {
-        if (prefix != 0) *it++ = static_cast<Char>(prefix);
+        if (prefix != 0) {
+          char sign = static_cast<char>(prefix);
+          *it++ = static_cast<Char>(sign);
+        }
         return grouping.apply(it, string_view(digits, to_unsigned(num_digits)));
       });
 }
@@ -1647,6 +2135,46 @@ FMT_CONSTEXPR FMT_INLINE auto write(OutputIt out, T value,
   return write_int(out, make_write_int_arg(value, specs.sign), specs, loc);
 }
 
+// An output iterator that counts the number of objects written to it and
+// discards them.
+class counting_iterator {
+ private:
+  size_t count_;
+
+ public:
+  using iterator_category = std::output_iterator_tag;
+  using difference_type = std::ptrdiff_t;
+  using pointer = void;
+  using reference = void;
+  FMT_UNCHECKED_ITERATOR(counting_iterator);
+
+  struct value_type {
+    template <typename T> FMT_CONSTEXPR void operator=(const T&) {}
+  };
+
+  FMT_CONSTEXPR counting_iterator() : count_(0) {}
+
+  FMT_CONSTEXPR size_t count() const { return count_; }
+
+  FMT_CONSTEXPR counting_iterator& operator++() {
+    ++count_;
+    return *this;
+  }
+  FMT_CONSTEXPR counting_iterator operator++(int) {
+    auto it = *this;
+    ++*this;
+    return it;
+  }
+
+  FMT_CONSTEXPR friend counting_iterator operator+(counting_iterator it,
+                                                   difference_type n) {
+    it.count_ += static_cast<size_t>(n);
+    return it;
+  }
+
+  FMT_CONSTEXPR value_type operator*() const { return {}; }
+};
+
 template <typename Char, typename OutputIt>
 FMT_CONSTEXPR auto write(OutputIt out, basic_string_view<Char> s,
                          const basic_format_specs<Char>& specs) -> OutputIt {
@@ -1654,10 +2182,17 @@ FMT_CONSTEXPR auto write(OutputIt out, basic_string_view<Char> s,
   auto size = s.size();
   if (specs.precision >= 0 && to_unsigned(specs.precision) < size)
     size = code_point_index(s, to_unsigned(specs.precision));
-  auto width =
-      specs.width != 0 ? compute_width(basic_string_view<Char>(data, size)) : 0;
+  bool is_debug = specs.type == presentation_type::debug;
+  size_t width = 0;
+  if (specs.width != 0) {
+    if (is_debug)
+      width = write_escaped_string(counting_iterator{}, s).count();
+    else
+      width = compute_width(basic_string_view<Char>(data, size));
+  }
   return write_padded(out, specs, size, width,
                       [=](reserve_iterator<OutputIt> it) {
+                        if (is_debug) return write_escaped_string(it, s);
                         return copy_str<Char>(data, data + size, it);
                       });
 }
@@ -1675,15 +2210,37 @@ FMT_CONSTEXPR auto write(OutputIt out, const Char* s,
     -> OutputIt {
   return check_cstring_type_spec(specs.type)
              ? write(out, basic_string_view<Char>(s), specs, {})
-             : write_ptr<Char>(out, to_uintptr(s), &specs);
+             : write_ptr<Char>(out, bit_cast<uintptr_t>(s), &specs);
+}
+
+template <typename Char, typename OutputIt, typename T,
+          FMT_ENABLE_IF(is_integral<T>::value &&
+                        !std::is_same<T, bool>::value &&
+                        !std::is_same<T, Char>::value)>
+FMT_CONSTEXPR auto write(OutputIt out, T value) -> OutputIt {
+  auto abs_value = static_cast<uint32_or_64_or_128_t<T>>(value);
+  bool negative = is_negative(value);
+  // Don't do -abs_value since it trips unsigned-integer-overflow sanitizer.
+  if (negative) abs_value = ~abs_value + 1;
+  int num_digits = count_digits(abs_value);
+  auto size = (negative ? 1 : 0) + static_cast<size_t>(num_digits);
+  auto it = reserve(out, size);
+  if (auto ptr = to_pointer<Char>(it, size)) {
+    if (negative) *ptr++ = static_cast<Char>('-');
+    format_decimal<Char>(ptr, abs_value, num_digits);
+    return out;
+  }
+  if (negative) *it++ = static_cast<Char>('-');
+  it = format_decimal<Char>(it, abs_value, num_digits).end;
+  return base_iterator(out, it);
 }
 
 template <typename Char, typename OutputIt>
-FMT_CONSTEXPR20 auto write_nonfinite(OutputIt out, bool isinf,
+FMT_CONSTEXPR20 auto write_nonfinite(OutputIt out, bool isnan,
                                      basic_format_specs<Char> specs,
                                      const float_specs& fspecs) -> OutputIt {
   auto str =
-      isinf ? (fspecs.upper ? "INF" : "inf") : (fspecs.upper ? "NAN" : "nan");
+      isnan ? (fspecs.upper ? "NAN" : "nan") : (fspecs.upper ? "INF" : "inf");
   constexpr size_t str_size = 3;
   auto sign = fspecs.sign;
   auto size = str_size + (sign ? 1 : 0);
@@ -1704,12 +2261,12 @@ struct big_decimal_fp {
   int exponent;
 };
 
-constexpr auto get_significand_size(const big_decimal_fp& fp) -> int {
-  return fp.significand_size;
+constexpr auto get_significand_size(const big_decimal_fp& f) -> int {
+  return f.significand_size;
 }
 template <typename T>
-inline auto get_significand_size(const dragonbox::decimal_fp<T>& fp) -> int {
-  return count_digits(fp.significand);
+inline auto get_significand_size(const dragonbox::decimal_fp<T>& f) -> int {
+  return count_digits(f.significand);
 }
 
 template <typename Char, typename OutputIt>
@@ -1747,7 +2304,7 @@ inline auto write_significand(Char* out, UInt significand, int significand_size,
   int floating_size = significand_size - integral_size;
   for (int i = floating_size / 2; i > 0; --i) {
     out -= 2;
-    copy2(out, digits2(significand % 100));
+    copy2(out, digits2(static_cast<std::size_t>(significand % 100)));
     significand /= 100;
   }
   if (floating_size % 2 != 0) {
@@ -1803,13 +2360,13 @@ FMT_CONSTEXPR20 auto write_significand(OutputIt out, T significand,
 
 template <typename OutputIt, typename DecimalFP, typename Char,
           typename Grouping = digit_grouping<Char>>
-FMT_CONSTEXPR20 auto do_write_float(OutputIt out, const DecimalFP& fp,
+FMT_CONSTEXPR20 auto do_write_float(OutputIt out, const DecimalFP& f,
                                     const basic_format_specs<Char>& specs,
                                     float_specs fspecs, locale_ref loc)
     -> OutputIt {
-  auto significand = fp.significand;
-  int significand_size = get_significand_size(fp);
-  constexpr Char zero = static_cast<Char>('0');
+  auto significand = f.significand;
+  int significand_size = get_significand_size(f);
+  const Char zero = static_cast<Char>('0');
   auto sign = fspecs.sign;
   size_t size = to_unsigned(significand_size) + (sign ? 1 : 0);
   using iterator = reserve_iterator<OutputIt>;
@@ -1817,7 +2374,7 @@ FMT_CONSTEXPR20 auto do_write_float(OutputIt out, const DecimalFP& fp,
   Char decimal_point =
       fspecs.locale ? detail::decimal_point<Char>(loc) : static_cast<Char>('.');
 
-  int output_exp = fp.exponent + significand_size - 1;
+  int output_exp = f.exponent + significand_size - 1;
   auto use_exp_format = [=]() {
     if (fspecs.format == float_format::exp) return true;
     if (fspecs.format != float_format::general) return false;
@@ -1855,25 +2412,23 @@ FMT_CONSTEXPR20 auto do_write_float(OutputIt out, const DecimalFP& fp,
                            : base_iterator(out, write(reserve(out, size)));
   }
 
-  int exp = fp.exponent + significand_size;
-  if (fp.exponent >= 0) {
+  int exp = f.exponent + significand_size;
+  if (f.exponent >= 0) {
     // 1234e5 -> 123400000[.0+]
-    size += to_unsigned(fp.exponent);
+    size += to_unsigned(f.exponent);
     int num_zeros = fspecs.precision - exp;
-#ifdef FMT_FUZZ
-    if (num_zeros > 5000)
-      throw std::runtime_error("fuzz mode - avoiding excessive cpu use");
-#endif
+    abort_fuzzing_if(num_zeros > 5000);
     if (fspecs.showpoint) {
+      ++size;
       if (num_zeros <= 0 && fspecs.format != float_format::fixed) num_zeros = 1;
-      if (num_zeros > 0) size += to_unsigned(num_zeros) + 1;
+      if (num_zeros > 0) size += to_unsigned(num_zeros);
     }
     auto grouping = Grouping(loc, fspecs.locale);
-    size += to_unsigned(grouping.count_separators(significand_size));
+    size += to_unsigned(grouping.count_separators(exp));
     return write_padded<align::right>(out, specs, size, [&](iterator it) {
       if (sign) *it++ = detail::sign<Char>(sign);
       it = write_significand<Char>(it, significand, significand_size,
-                                   fp.exponent, grouping);
+                                   f.exponent, grouping);
       if (!fspecs.showpoint) return it;
       *it++ = decimal_point;
       return num_zeros > 0 ? detail::fill_n(it, num_zeros, zero) : it;
@@ -1924,63 +2479,713 @@ template <typename Char> class fallback_digit_grouping {
 };
 
 template <typename OutputIt, typename DecimalFP, typename Char>
-FMT_CONSTEXPR20 auto write_float(OutputIt out, const DecimalFP& fp,
+FMT_CONSTEXPR20 auto write_float(OutputIt out, const DecimalFP& f,
                                  const basic_format_specs<Char>& specs,
                                  float_specs fspecs, locale_ref loc)
     -> OutputIt {
   if (is_constant_evaluated()) {
     return do_write_float<OutputIt, DecimalFP, Char,
-                          fallback_digit_grouping<Char>>(out, fp, specs, fspecs,
+                          fallback_digit_grouping<Char>>(out, f, specs, fspecs,
                                                          loc);
   } else {
-    return do_write_float(out, fp, specs, fspecs, loc);
+    return do_write_float(out, f, specs, fspecs, loc);
   }
 }
 
-template <typename T, FMT_ENABLE_IF(std::is_floating_point<T>::value)>
-FMT_CONSTEXPR20 bool isinf(T value) {
-  if (is_constant_evaluated()) {
-#if defined(__cpp_if_constexpr)
-    if constexpr (std::numeric_limits<double>::is_iec559) {
-      auto bits = detail::bit_cast<uint64_t>(static_cast<double>(value));
-      constexpr auto significand_bits =
-          dragonbox::float_info<double>::significand_bits;
-      return (bits & exponent_mask<double>()) &&
-             !(bits & ((uint64_t(1) << significand_bits) - 1));
-    }
-#endif
-  }
-  return std::isinf(value);
+template <typename T> constexpr bool isnan(T value) {
+  return !(value >= value);  // std::isnan doesn't support __float128.
 }
 
-template <typename T, FMT_ENABLE_IF(std::is_floating_point<T>::value)>
+template <typename T, typename Enable = void>
+struct has_isfinite : std::false_type {};
+
+template <typename T>
+struct has_isfinite<T, enable_if_t<sizeof(std::isfinite(T())) != 0>>
+    : std::true_type {};
+
+template <typename T, FMT_ENABLE_IF(std::is_floating_point<T>::value&&
+                                        has_isfinite<T>::value)>
 FMT_CONSTEXPR20 bool isfinite(T value) {
-  if (is_constant_evaluated()) {
-#if defined(__cpp_if_constexpr)
-    if constexpr (std::numeric_limits<double>::is_iec559) {
-      auto bits = detail::bit_cast<uint64_t>(static_cast<double>(value));
-      return (bits & exponent_mask<double>()) != exponent_mask<double>();
-    }
-#endif
-  }
+  constexpr T inf = T(std::numeric_limits<double>::infinity());
+  if (is_constant_evaluated())
+    return !detail::isnan(value) && value != inf && value != -inf;
   return std::isfinite(value);
 }
+template <typename T, FMT_ENABLE_IF(!has_isfinite<T>::value)>
+FMT_CONSTEXPR bool isfinite(T value) {
+  T inf = T(std::numeric_limits<double>::infinity());
+  // std::isfinite doesn't support __float128.
+  return !detail::isnan(value) && value != inf && value != -inf;
+}
 
-template <typename T, FMT_ENABLE_IF(std::is_floating_point<T>::value)>
+template <typename T, FMT_ENABLE_IF(is_floating_point<T>::value)>
 FMT_INLINE FMT_CONSTEXPR bool signbit(T value) {
   if (is_constant_evaluated()) {
 #ifdef __cpp_if_constexpr
     if constexpr (std::numeric_limits<double>::is_iec559) {
       auto bits = detail::bit_cast<uint64_t>(static_cast<double>(value));
-      return (bits & (uint64_t(1) << (num_bits<uint64_t>() - 1))) != 0;
+      return (bits >> (num_bits<uint64_t>() - 1)) != 0;
     }
 #endif
   }
-  return std::signbit(value);
+  return std::signbit(static_cast<double>(value));
+}
+
+enum class round_direction { unknown, up, down };
+
+// Given the divisor (normally a power of 10), the remainder = v % divisor for
+// some number v and the error, returns whether v should be rounded up, down, or
+// whether the rounding direction can't be determined due to error.
+// error should be less than divisor / 2.
+FMT_CONSTEXPR inline round_direction get_round_direction(uint64_t divisor,
+                                                         uint64_t remainder,
+                                                         uint64_t error) {
+  FMT_ASSERT(remainder < divisor, "");  // divisor - remainder won't overflow.
+  FMT_ASSERT(error < divisor, "");      // divisor - error won't overflow.
+  FMT_ASSERT(error < divisor - error, "");  // error * 2 won't overflow.
+  // Round down if (remainder + error) * 2 <= divisor.
+  if (remainder <= divisor - remainder && error * 2 <= divisor - remainder * 2)
+    return round_direction::down;
+  // Round up if (remainder - error) * 2 >= divisor.
+  if (remainder >= error &&
+      remainder - error >= divisor - (remainder - error)) {
+    return round_direction::up;
+  }
+  return round_direction::unknown;
+}
+
+namespace digits {
+enum result {
+  more,  // Generate more digits.
+  done,  // Done generating digits.
+  error  // Digit generation cancelled due to an error.
+};
+}
+
+struct gen_digits_handler {
+  char* buf;
+  int size;
+  int precision;
+  int exp10;
+  bool fixed;
+
+  FMT_CONSTEXPR digits::result on_digit(char digit, uint64_t divisor,
+                                        uint64_t remainder, uint64_t error,
+                                        bool integral) {
+    FMT_ASSERT(remainder < divisor, "");
+    buf[size++] = digit;
+    if (!integral && error >= remainder) return digits::error;
+    if (size < precision) return digits::more;
+    if (!integral) {
+      // Check if error * 2 < divisor with overflow prevention.
+      // The check is not needed for the integral part because error = 1
+      // and divisor > (1 << 32) there.
+      if (error >= divisor || error >= divisor - error) return digits::error;
+    } else {
+      FMT_ASSERT(error == 1 && divisor > 2, "");
+    }
+    auto dir = get_round_direction(divisor, remainder, error);
+    if (dir != round_direction::up)
+      return dir == round_direction::down ? digits::done : digits::error;
+    ++buf[size - 1];
+    for (int i = size - 1; i > 0 && buf[i] > '9'; --i) {
+      buf[i] = '0';
+      ++buf[i - 1];
+    }
+    if (buf[0] > '9') {
+      buf[0] = '1';
+      if (fixed)
+        buf[size++] = '0';
+      else
+        ++exp10;
+    }
+    return digits::done;
+  }
+};
+
+inline FMT_CONSTEXPR20 void adjust_precision(int& precision, int exp10) {
+  // Adjust fixed precision by exponent because it is relative to decimal
+  // point.
+  if (exp10 > 0 && precision > max_value<int>() - exp10)
+    FMT_THROW(format_error("number is too big"));
+  precision += exp10;
+}
+
+// Generates output using the Grisu digit-gen algorithm.
+// error: the size of the region (lower, upper) outside of which numbers
+// definitely do not round to value (Delta in Grisu3).
+FMT_INLINE FMT_CONSTEXPR20 auto grisu_gen_digits(fp value, uint64_t error,
+                                                 int& exp,
+                                                 gen_digits_handler& handler)
+    -> digits::result {
+  const fp one(1ULL << -value.e, value.e);
+  // The integral part of scaled value (p1 in Grisu) = value / one. It cannot be
+  // zero because it contains a product of two 64-bit numbers with MSB set (due
+  // to normalization) - 1, shifted right by at most 60 bits.
+  auto integral = static_cast<uint32_t>(value.f >> -one.e);
+  FMT_ASSERT(integral != 0, "");
+  FMT_ASSERT(integral == value.f >> -one.e, "");
+  // The fractional part of scaled value (p2 in Grisu) c = value % one.
+  uint64_t fractional = value.f & (one.f - 1);
+  exp = count_digits(integral);  // kappa in Grisu.
+  // Non-fixed formats require at least one digit and no precision adjustment.
+  if (handler.fixed) {
+    adjust_precision(handler.precision, exp + handler.exp10);
+    // Check if precision is satisfied just by leading zeros, e.g.
+    // format("{:.2f}", 0.001) gives "0.00" without generating any digits.
+    if (handler.precision <= 0) {
+      if (handler.precision < 0) return digits::done;
+      // Divide by 10 to prevent overflow.
+      uint64_t divisor = data::power_of_10_64[exp - 1] << -one.e;
+      auto dir = get_round_direction(divisor, value.f / 10, error * 10);
+      if (dir == round_direction::unknown) return digits::error;
+      handler.buf[handler.size++] = dir == round_direction::up ? '1' : '0';
+      return digits::done;
+    }
+  }
+  // Generate digits for the integral part. This can produce up to 10 digits.
+  do {
+    uint32_t digit = 0;
+    auto divmod_integral = [&](uint32_t divisor) {
+      digit = integral / divisor;
+      integral %= divisor;
+    };
+    // This optimization by Milo Yip reduces the number of integer divisions by
+    // one per iteration.
+    switch (exp) {
+    case 10:
+      divmod_integral(1000000000);
+      break;
+    case 9:
+      divmod_integral(100000000);
+      break;
+    case 8:
+      divmod_integral(10000000);
+      break;
+    case 7:
+      divmod_integral(1000000);
+      break;
+    case 6:
+      divmod_integral(100000);
+      break;
+    case 5:
+      divmod_integral(10000);
+      break;
+    case 4:
+      divmod_integral(1000);
+      break;
+    case 3:
+      divmod_integral(100);
+      break;
+    case 2:
+      divmod_integral(10);
+      break;
+    case 1:
+      digit = integral;
+      integral = 0;
+      break;
+    default:
+      FMT_ASSERT(false, "invalid number of digits");
+    }
+    --exp;
+    auto remainder = (static_cast<uint64_t>(integral) << -one.e) + fractional;
+    auto result = handler.on_digit(static_cast<char>('0' + digit),
+                                   data::power_of_10_64[exp] << -one.e,
+                                   remainder, error, true);
+    if (result != digits::more) return result;
+  } while (exp > 0);
+  // Generate digits for the fractional part.
+  for (;;) {
+    fractional *= 10;
+    error *= 10;
+    char digit = static_cast<char>('0' + (fractional >> -one.e));
+    fractional &= one.f - 1;
+    --exp;
+    auto result = handler.on_digit(digit, one.f, fractional, error, false);
+    if (result != digits::more) return result;
+  }
+}
+
+class bigint {
+ private:
+  // A bigint is stored as an array of bigits (big digits), with bigit at index
+  // 0 being the least significant one.
+  using bigit = uint32_t;
+  using double_bigit = uint64_t;
+  enum { bigits_capacity = 32 };
+  basic_memory_buffer<bigit, bigits_capacity> bigits_;
+  int exp_;
+
+  FMT_CONSTEXPR20 bigit operator[](int index) const {
+    return bigits_[to_unsigned(index)];
+  }
+  FMT_CONSTEXPR20 bigit& operator[](int index) {
+    return bigits_[to_unsigned(index)];
+  }
+
+  static constexpr const int bigit_bits = num_bits<bigit>();
+
+  friend struct formatter<bigint>;
+
+  FMT_CONSTEXPR20 void subtract_bigits(int index, bigit other, bigit& borrow) {
+    auto result = static_cast<double_bigit>((*this)[index]) - other - borrow;
+    (*this)[index] = static_cast<bigit>(result);
+    borrow = static_cast<bigit>(result >> (bigit_bits * 2 - 1));
+  }
+
+  FMT_CONSTEXPR20 void remove_leading_zeros() {
+    int num_bigits = static_cast<int>(bigits_.size()) - 1;
+    while (num_bigits > 0 && (*this)[num_bigits] == 0) --num_bigits;
+    bigits_.resize(to_unsigned(num_bigits + 1));
+  }
+
+  // Computes *this -= other assuming aligned bigints and *this >= other.
+  FMT_CONSTEXPR20 void subtract_aligned(const bigint& other) {
+    FMT_ASSERT(other.exp_ >= exp_, "unaligned bigints");
+    FMT_ASSERT(compare(*this, other) >= 0, "");
+    bigit borrow = 0;
+    int i = other.exp_ - exp_;
+    for (size_t j = 0, n = other.bigits_.size(); j != n; ++i, ++j)
+      subtract_bigits(i, other.bigits_[j], borrow);
+    while (borrow > 0) subtract_bigits(i, 0, borrow);
+    remove_leading_zeros();
+  }
+
+  FMT_CONSTEXPR20 void multiply(uint32_t value) {
+    const double_bigit wide_value = value;
+    bigit carry = 0;
+    for (size_t i = 0, n = bigits_.size(); i < n; ++i) {
+      double_bigit result = bigits_[i] * wide_value + carry;
+      bigits_[i] = static_cast<bigit>(result);
+      carry = static_cast<bigit>(result >> bigit_bits);
+    }
+    if (carry != 0) bigits_.push_back(carry);
+  }
+
+  template <typename UInt, FMT_ENABLE_IF(std::is_same<UInt, uint64_t>::value ||
+                                         std::is_same<UInt, uint128_t>::value)>
+  FMT_CONSTEXPR20 void multiply(UInt value) {
+    using half_uint =
+        conditional_t<std::is_same<UInt, uint128_t>::value, uint64_t, uint32_t>;
+    const int shift = num_bits<half_uint>() - bigit_bits;
+    const UInt lower = static_cast<half_uint>(value);
+    const UInt upper = value >> num_bits<half_uint>();
+    UInt carry = 0;
+    for (size_t i = 0, n = bigits_.size(); i < n; ++i) {
+      UInt result = lower * bigits_[i] + static_cast<bigit>(carry);
+      carry = (upper * bigits_[i] << shift) + (result >> bigit_bits) +
+              (carry >> bigit_bits);
+      bigits_[i] = static_cast<bigit>(result);
+    }
+    while (carry != 0) {
+      bigits_.push_back(static_cast<bigit>(carry));
+      carry >>= bigit_bits;
+    }
+  }
+
+  template <typename UInt, FMT_ENABLE_IF(std::is_same<UInt, uint64_t>::value ||
+                                         std::is_same<UInt, uint128_t>::value)>
+  FMT_CONSTEXPR20 void assign(UInt n) {
+    size_t num_bigits = 0;
+    do {
+      bigits_[num_bigits++] = static_cast<bigit>(n);
+      n >>= bigit_bits;
+    } while (n != 0);
+    bigits_.resize(num_bigits);
+    exp_ = 0;
+  }
+
+ public:
+  FMT_CONSTEXPR20 bigint() : exp_(0) {}
+  explicit bigint(uint64_t n) { assign(n); }
+
+  bigint(const bigint&) = delete;
+  void operator=(const bigint&) = delete;
+
+  FMT_CONSTEXPR20 void assign(const bigint& other) {
+    auto size = other.bigits_.size();
+    bigits_.resize(size);
+    auto data = other.bigits_.data();
+    std::copy(data, data + size, make_checked(bigits_.data(), size));
+    exp_ = other.exp_;
+  }
+
+  template <typename Int> FMT_CONSTEXPR20 void operator=(Int n) {
+    FMT_ASSERT(n > 0, "");
+    assign(uint64_or_128_t<Int>(n));
+  }
+
+  FMT_CONSTEXPR20 int num_bigits() const {
+    return static_cast<int>(bigits_.size()) + exp_;
+  }
+
+  FMT_NOINLINE FMT_CONSTEXPR20 bigint& operator<<=(int shift) {
+    FMT_ASSERT(shift >= 0, "");
+    exp_ += shift / bigit_bits;
+    shift %= bigit_bits;
+    if (shift == 0) return *this;
+    bigit carry = 0;
+    for (size_t i = 0, n = bigits_.size(); i < n; ++i) {
+      bigit c = bigits_[i] >> (bigit_bits - shift);
+      bigits_[i] = (bigits_[i] << shift) + carry;
+      carry = c;
+    }
+    if (carry != 0) bigits_.push_back(carry);
+    return *this;
+  }
+
+  template <typename Int> FMT_CONSTEXPR20 bigint& operator*=(Int value) {
+    FMT_ASSERT(value > 0, "");
+    multiply(uint32_or_64_or_128_t<Int>(value));
+    return *this;
+  }
+
+  friend FMT_CONSTEXPR20 int compare(const bigint& lhs, const bigint& rhs) {
+    int num_lhs_bigits = lhs.num_bigits(), num_rhs_bigits = rhs.num_bigits();
+    if (num_lhs_bigits != num_rhs_bigits)
+      return num_lhs_bigits > num_rhs_bigits ? 1 : -1;
+    int i = static_cast<int>(lhs.bigits_.size()) - 1;
+    int j = static_cast<int>(rhs.bigits_.size()) - 1;
+    int end = i - j;
+    if (end < 0) end = 0;
+    for (; i >= end; --i, --j) {
+      bigit lhs_bigit = lhs[i], rhs_bigit = rhs[j];
+      if (lhs_bigit != rhs_bigit) return lhs_bigit > rhs_bigit ? 1 : -1;
+    }
+    if (i != j) return i > j ? 1 : -1;
+    return 0;
+  }
+
+  // Returns compare(lhs1 + lhs2, rhs).
+  friend FMT_CONSTEXPR20 int add_compare(const bigint& lhs1, const bigint& lhs2,
+                                         const bigint& rhs) {
+    auto minimum = [](int a, int b) { return a < b ? a : b; };
+    auto maximum = [](int a, int b) { return a > b ? a : b; };
+    int max_lhs_bigits = maximum(lhs1.num_bigits(), lhs2.num_bigits());
+    int num_rhs_bigits = rhs.num_bigits();
+    if (max_lhs_bigits + 1 < num_rhs_bigits) return -1;
+    if (max_lhs_bigits > num_rhs_bigits) return 1;
+    auto get_bigit = [](const bigint& n, int i) -> bigit {
+      return i >= n.exp_ && i < n.num_bigits() ? n[i - n.exp_] : 0;
+    };
+    double_bigit borrow = 0;
+    int min_exp = minimum(minimum(lhs1.exp_, lhs2.exp_), rhs.exp_);
+    for (int i = num_rhs_bigits - 1; i >= min_exp; --i) {
+      double_bigit sum =
+          static_cast<double_bigit>(get_bigit(lhs1, i)) + get_bigit(lhs2, i);
+      bigit rhs_bigit = get_bigit(rhs, i);
+      if (sum > rhs_bigit + borrow) return 1;
+      borrow = rhs_bigit + borrow - sum;
+      if (borrow > 1) return -1;
+      borrow <<= bigit_bits;
+    }
+    return borrow != 0 ? -1 : 0;
+  }
+
+  // Assigns pow(10, exp) to this bigint.
+  FMT_CONSTEXPR20 void assign_pow10(int exp) {
+    FMT_ASSERT(exp >= 0, "");
+    if (exp == 0) return *this = 1;
+    // Find the top bit.
+    int bitmask = 1;
+    while (exp >= bitmask) bitmask <<= 1;
+    bitmask >>= 1;
+    // pow(10, exp) = pow(5, exp) * pow(2, exp). First compute pow(5, exp) by
+    // repeated squaring and multiplication.
+    *this = 5;
+    bitmask >>= 1;
+    while (bitmask != 0) {
+      square();
+      if ((exp & bitmask) != 0) *this *= 5;
+      bitmask >>= 1;
+    }
+    *this <<= exp;  // Multiply by pow(2, exp) by shifting.
+  }
+
+  FMT_CONSTEXPR20 void square() {
+    int num_bigits = static_cast<int>(bigits_.size());
+    int num_result_bigits = 2 * num_bigits;
+    basic_memory_buffer<bigit, bigits_capacity> n(std::move(bigits_));
+    bigits_.resize(to_unsigned(num_result_bigits));
+    auto sum = uint128_t();
+    for (int bigit_index = 0; bigit_index < num_bigits; ++bigit_index) {
+      // Compute bigit at position bigit_index of the result by adding
+      // cross-product terms n[i] * n[j] such that i + j == bigit_index.
+      for (int i = 0, j = bigit_index; j >= 0; ++i, --j) {
+        // Most terms are multiplied twice which can be optimized in the future.
+        sum += static_cast<double_bigit>(n[i]) * n[j];
+      }
+      (*this)[bigit_index] = static_cast<bigit>(sum);
+      sum >>= num_bits<bigit>();  // Compute the carry.
+    }
+    // Do the same for the top half.
+    for (int bigit_index = num_bigits; bigit_index < num_result_bigits;
+         ++bigit_index) {
+      for (int j = num_bigits - 1, i = bigit_index - j; i < num_bigits;)
+        sum += static_cast<double_bigit>(n[i++]) * n[j--];
+      (*this)[bigit_index] = static_cast<bigit>(sum);
+      sum >>= num_bits<bigit>();
+    }
+    remove_leading_zeros();
+    exp_ *= 2;
+  }
+
+  // If this bigint has a bigger exponent than other, adds trailing zero to make
+  // exponents equal. This simplifies some operations such as subtraction.
+  FMT_CONSTEXPR20 void align(const bigint& other) {
+    int exp_difference = exp_ - other.exp_;
+    if (exp_difference <= 0) return;
+    int num_bigits = static_cast<int>(bigits_.size());
+    bigits_.resize(to_unsigned(num_bigits + exp_difference));
+    for (int i = num_bigits - 1, j = i + exp_difference; i >= 0; --i, --j)
+      bigits_[j] = bigits_[i];
+    std::uninitialized_fill_n(bigits_.data(), exp_difference, 0);
+    exp_ -= exp_difference;
+  }
+
+  // Divides this bignum by divisor, assigning the remainder to this and
+  // returning the quotient.
+  FMT_CONSTEXPR20 int divmod_assign(const bigint& divisor) {
+    FMT_ASSERT(this != &divisor, "");
+    if (compare(*this, divisor) < 0) return 0;
+    FMT_ASSERT(divisor.bigits_[divisor.bigits_.size() - 1u] != 0, "");
+    align(divisor);
+    int quotient = 0;
+    do {
+      subtract_aligned(divisor);
+      ++quotient;
+    } while (compare(*this, divisor) >= 0);
+    return quotient;
+  }
+};
+
+// format_dragon flags.
+enum dragon {
+  predecessor_closer = 1,
+  fixup = 2,  // Run fixup to correct exp10 which can be off by one.
+  fixed = 4,
+};
+
+// Formats a floating-point number using a variation of the Fixed-Precision
+// Positive Floating-Point Printout ((FPP)^2) algorithm by Steele & White:
+// https://fmt.dev/papers/p372-steele.pdf.
+FMT_CONSTEXPR20 inline void format_dragon(basic_fp<uint128_t> value,
+                                          unsigned flags, int num_digits,
+                                          buffer<char>& buf, int& exp10) {
+  bigint numerator;    // 2 * R in (FPP)^2.
+  bigint denominator;  // 2 * S in (FPP)^2.
+  // lower and upper are differences between value and corresponding boundaries.
+  bigint lower;             // (M^- in (FPP)^2).
+  bigint upper_store;       // upper's value if different from lower.
+  bigint* upper = nullptr;  // (M^+ in (FPP)^2).
+  // Shift numerator and denominator by an extra bit or two (if lower boundary
+  // is closer) to make lower and upper integers. This eliminates multiplication
+  // by 2 during later computations.
+  bool is_predecessor_closer = (flags & dragon::predecessor_closer) != 0;
+  int shift = is_predecessor_closer ? 2 : 1;
+  if (value.e >= 0) {
+    numerator = value.f;
+    numerator <<= value.e + shift;
+    lower = 1;
+    lower <<= value.e;
+    if (is_predecessor_closer) {
+      upper_store = 1;
+      upper_store <<= value.e + 1;
+      upper = &upper_store;
+    }
+    denominator.assign_pow10(exp10);
+    denominator <<= shift;
+  } else if (exp10 < 0) {
+    numerator.assign_pow10(-exp10);
+    lower.assign(numerator);
+    if (is_predecessor_closer) {
+      upper_store.assign(numerator);
+      upper_store <<= 1;
+      upper = &upper_store;
+    }
+    numerator *= value.f;
+    numerator <<= shift;
+    denominator = 1;
+    denominator <<= shift - value.e;
+  } else {
+    numerator = value.f;
+    numerator <<= shift;
+    denominator.assign_pow10(exp10);
+    denominator <<= shift - value.e;
+    lower = 1;
+    if (is_predecessor_closer) {
+      upper_store = 1ULL << 1;
+      upper = &upper_store;
+    }
+  }
+  int even = static_cast<int>((value.f & 1) == 0);
+  if (!upper) upper = &lower;
+  if ((flags & dragon::fixup) != 0) {
+    if (add_compare(numerator, *upper, denominator) + even <= 0) {
+      --exp10;
+      numerator *= 10;
+      if (num_digits < 0) {
+        lower *= 10;
+        if (upper != &lower) *upper *= 10;
+      }
+    }
+    if ((flags & dragon::fixed) != 0) adjust_precision(num_digits, exp10 + 1);
+  }
+  // Invariant: value == (numerator / denominator) * pow(10, exp10).
+  if (num_digits < 0) {
+    // Generate the shortest representation.
+    num_digits = 0;
+    char* data = buf.data();
+    for (;;) {
+      int digit = numerator.divmod_assign(denominator);
+      bool low = compare(numerator, lower) - even < 0;  // numerator <[=] lower.
+      // numerator + upper >[=] pow10:
+      bool high = add_compare(numerator, *upper, denominator) + even > 0;
+      data[num_digits++] = static_cast<char>('0' + digit);
+      if (low || high) {
+        if (!low) {
+          ++data[num_digits - 1];
+        } else if (high) {
+          int result = add_compare(numerator, numerator, denominator);
+          // Round half to even.
+          if (result > 0 || (result == 0 && (digit % 2) != 0))
+            ++data[num_digits - 1];
+        }
+        buf.try_resize(to_unsigned(num_digits));
+        exp10 -= num_digits - 1;
+        return;
+      }
+      numerator *= 10;
+      lower *= 10;
+      if (upper != &lower) *upper *= 10;
+    }
+  }
+  // Generate the given number of digits.
+  exp10 -= num_digits - 1;
+  if (num_digits == 0) {
+    denominator *= 10;
+    auto digit = add_compare(numerator, numerator, denominator) > 0 ? '1' : '0';
+    buf.push_back(digit);
+    return;
+  }
+  buf.try_resize(to_unsigned(num_digits));
+  for (int i = 0; i < num_digits - 1; ++i) {
+    int digit = numerator.divmod_assign(denominator);
+    buf[i] = static_cast<char>('0' + digit);
+    numerator *= 10;
+  }
+  int digit = numerator.divmod_assign(denominator);
+  auto result = add_compare(numerator, numerator, denominator);
+  if (result > 0 || (result == 0 && (digit % 2) != 0)) {
+    if (digit == 9) {
+      const auto overflow = '0' + 10;
+      buf[num_digits - 1] = overflow;
+      // Propagate the carry.
+      for (int i = num_digits - 1; i > 0 && buf[i] == overflow; --i) {
+        buf[i] = '0';
+        ++buf[i - 1];
+      }
+      if (buf[0] == overflow) {
+        buf[0] = '1';
+        ++exp10;
+      }
+      return;
+    }
+    ++digit;
+  }
+  buf[num_digits - 1] = static_cast<char>('0' + digit);
+}
+
+template <typename Float>
+FMT_CONSTEXPR20 auto format_float(Float value, int precision, float_specs specs,
+                                  buffer<char>& buf) -> int {
+  // float is passed as double to reduce the number of instantiations.
+  static_assert(!std::is_same<Float, float>::value, "");
+  FMT_ASSERT(value >= 0, "value is negative");
+  auto converted_value = convert_float(value);
+
+  const bool fixed = specs.format == float_format::fixed;
+  if (value <= 0) {  // <= instead of == to silence a warning.
+    if (precision <= 0 || !fixed) {
+      buf.push_back('0');
+      return 0;
+    }
+    buf.try_resize(to_unsigned(precision));
+    fill_n(buf.data(), precision, '0');
+    return -precision;
+  }
+
+  int exp = 0;
+  bool use_dragon = true;
+  unsigned dragon_flags = 0;
+  if (!is_fast_float<Float>()) {
+    const auto inv_log2_10 = 0.3010299956639812;  // 1 / log2(10)
+    using info = dragonbox::float_info<decltype(converted_value)>;
+    const auto f = basic_fp<typename info::carrier_uint>(converted_value);
+    // Compute exp, an approximate power of 10, such that
+    //   10^(exp - 1) <= value < 10^exp or 10^exp <= value < 10^(exp + 1).
+    // This is based on log10(value) == log2(value) / log2(10) and approximation
+    // of log2(value) by e + num_fraction_bits idea from double-conversion.
+    exp = static_cast<int>(
+        std::ceil((f.e + count_digits<1>(f.f) - 1) * inv_log2_10 - 1e-10));
+    dragon_flags = dragon::fixup;
+  } else if (!is_constant_evaluated() && precision < 0) {
+    // Use Dragonbox for the shortest format.
+    if (specs.binary32) {
+      auto dec = dragonbox::to_decimal(static_cast<float>(value));
+      write<char>(buffer_appender<char>(buf), dec.significand);
+      return dec.exponent;
+    }
+    auto dec = dragonbox::to_decimal(static_cast<double>(value));
+    write<char>(buffer_appender<char>(buf), dec.significand);
+    return dec.exponent;
+  } else {
+    // Use Grisu + Dragon4 for the given precision:
+    // https://www.cs.tufts.edu/~nr/cs257/archive/florian-loitsch/printf.pdf.
+    const int min_exp = -60;  // alpha in Grisu.
+    int cached_exp10 = 0;     // K in Grisu.
+    fp normalized = normalize(fp(converted_value));
+    const auto cached_pow = get_cached_power(
+        min_exp - (normalized.e + fp::num_significand_bits), cached_exp10);
+    normalized = normalized * cached_pow;
+    gen_digits_handler handler{buf.data(), 0, precision, -cached_exp10, fixed};
+    if (grisu_gen_digits(normalized, 1, exp, handler) != digits::error &&
+        !is_constant_evaluated()) {
+      exp += handler.exp10;
+      buf.try_resize(to_unsigned(handler.size));
+      use_dragon = false;
+    } else {
+      exp += handler.size - cached_exp10 - 1;
+      precision = handler.precision;
+    }
+  }
+  if (use_dragon) {
+    auto f = basic_fp<uint128_t>();
+    bool is_predecessor_closer = specs.binary32
+                                     ? f.assign(static_cast<float>(value))
+                                     : f.assign(converted_value);
+    if (is_predecessor_closer) dragon_flags |= dragon::predecessor_closer;
+    if (fixed) dragon_flags |= dragon::fixed;
+    // Limit precision to the maximum possible number of significant digits in
+    // an IEEE754 double because we don't need to generate zeros.
+    const int max_double_digits = 767;
+    if (precision > max_double_digits) precision = max_double_digits;
+    format_dragon(f, dragon_flags, precision, buf, exp);
+  }
+  if (!fixed && !specs.showpoint) {
+    // Remove trailing zeros.
+    auto num_digits = buf.size();
+    while (num_digits > 0 && buf[num_digits - 1] == '0') {
+      --num_digits;
+      ++exp;
+    }
+    buf.try_resize(num_digits);
+  }
+  return exp;
 }
 
 template <typename Char, typename OutputIt, typename T,
-          FMT_ENABLE_IF(std::is_floating_point<T>::value)>
+          FMT_ENABLE_IF(is_floating_point<T>::value)>
 FMT_CONSTEXPR20 auto write(OutputIt out, T value,
                            basic_format_specs<Char> specs, locale_ref loc = {})
     -> OutputIt {
@@ -1995,7 +3200,7 @@ FMT_CONSTEXPR20 auto write(OutputIt out, T value,
   }
 
   if (!detail::isfinite(value))
-    return write_nonfinite(out, detail::isinf(value), specs, fspecs);
+    return write_nonfinite(out, detail::isnan(value), specs, fspecs);
 
   if (specs.align == align::numeric && fspecs.sign) {
     auto it = reserve(out, 1);
@@ -2008,7 +3213,7 @@ FMT_CONSTEXPR20 auto write(OutputIt out, T value,
   memory_buffer buffer;
   if (fspecs.format == float_format::hex) {
     if (fspecs.sign) buffer.push_back(detail::sign<char>(fspecs.sign));
-    snprintf_float(promote_float(value), specs.precision, fspecs, buffer);
+    snprintf_float(convert_float(value), specs.precision, fspecs, buffer);
     return write_bytes<align::right>(out, {buffer.data(), buffer.size()},
                                      specs);
   }
@@ -2020,28 +3225,23 @@ FMT_CONSTEXPR20 auto write(OutputIt out, T value,
       throw_format_error("number is too big");
     else
       ++precision;
+  } else if (fspecs.format != float_format::fixed && precision == 0) {
+    precision = 1;
   }
   if (const_check(std::is_same<T, float>())) fspecs.binary32 = true;
-  if (!is_fast_float<T>()) fspecs.fallback = true;
-  int exp = format_float(promote_float(value), precision, fspecs, buffer);
+  int exp = format_float(convert_float(value), precision, fspecs, buffer);
   fspecs.precision = precision;
-  auto fp = big_decimal_fp{buffer.data(), static_cast<int>(buffer.size()), exp};
-  return write_float(out, fp, specs, fspecs, loc);
+  auto f = big_decimal_fp{buffer.data(), static_cast<int>(buffer.size()), exp};
+  return write_float(out, f, specs, fspecs, loc);
 }
 
 template <typename Char, typename OutputIt, typename T,
           FMT_ENABLE_IF(is_fast_float<T>::value)>
 FMT_CONSTEXPR20 auto write(OutputIt out, T value) -> OutputIt {
-  if (is_constant_evaluated()) {
+  if (is_constant_evaluated())
     return write(out, value, basic_format_specs<Char>());
-  }
-
   if (const_check(!is_supported_floating_point(value))) return out;
 
-  using floaty = conditional_t<std::is_same<T, long double>::value, double, T>;
-  using uint = typename dragonbox::float_info<floaty>::carrier_uint;
-  auto bits = bit_cast<uint>(value);
-
   auto fspecs = float_specs();
   if (detail::signbit(value)) {
     fspecs.sign = sign::minus;
@@ -2049,16 +3249,18 @@ FMT_CONSTEXPR20 auto write(OutputIt out, T value) -> OutputIt {
   }
 
   constexpr auto specs = basic_format_specs<Char>();
+  using floaty = conditional_t<std::is_same<T, long double>::value, double, T>;
+  using uint = typename dragonbox::float_info<floaty>::carrier_uint;
   uint mask = exponent_mask<floaty>();
-  if ((bits & mask) == mask)
-    return write_nonfinite(out, std::isinf(value), specs, fspecs);
+  if ((bit_cast<uint>(value) & mask) == mask)
+    return write_nonfinite(out, std::isnan(value), specs, fspecs);
 
   auto dec = dragonbox::to_decimal(static_cast<floaty>(value));
   return write_float(out, dec, specs, fspecs, {});
 }
 
 template <typename Char, typename OutputIt, typename T,
-          FMT_ENABLE_IF(std::is_floating_point<T>::value &&
+          FMT_ENABLE_IF(is_floating_point<T>::value &&
                         !is_fast_float<T>::value)>
 inline auto write(OutputIt out, T value) -> OutputIt {
   return write(out, value, basic_format_specs<Char>());
@@ -2085,28 +3287,6 @@ constexpr auto write(OutputIt out, const T& value) -> OutputIt {
   return write<Char>(out, to_string_view(value));
 }
 
-template <typename Char, typename OutputIt, typename T,
-          FMT_ENABLE_IF(is_integral<T>::value &&
-                        !std::is_same<T, bool>::value &&
-                        !std::is_same<T, Char>::value)>
-FMT_CONSTEXPR auto write(OutputIt out, T value) -> OutputIt {
-  auto abs_value = static_cast<uint32_or_64_or_128_t<T>>(value);
-  bool negative = is_negative(value);
-  // Don't do -abs_value since it trips unsigned-integer-overflow sanitizer.
-  if (negative) abs_value = ~abs_value + 1;
-  int num_digits = count_digits(abs_value);
-  auto size = (negative ? 1 : 0) + static_cast<size_t>(num_digits);
-  auto it = reserve(out, size);
-  if (auto ptr = to_pointer<Char>(it, size)) {
-    if (negative) *ptr++ = static_cast<Char>('-');
-    format_decimal<Char>(ptr, abs_value, num_digits);
-    return out;
-  }
-  if (negative) *it++ = static_cast<Char>('-');
-  it = format_decimal<Char>(it, abs_value, num_digits).end;
-  return base_iterator(out, it);
-}
-
 // FMT_ENABLE_IF() condition separated to workaround an MSVC bug.
 template <
     typename Char, typename OutputIt, typename T,
@@ -2116,8 +3296,7 @@ template <
             type::custom_type,
     FMT_ENABLE_IF(check)>
 FMT_CONSTEXPR auto write(OutputIt out, T value) -> OutputIt {
-  return write<Char>(
-      out, static_cast<typename std::underlying_type<T>::type>(value));
+  return write<Char>(out, static_cast<underlying_t<T>>(value));
 }
 
 template <typename Char, typename OutputIt, typename T,
@@ -2155,7 +3334,7 @@ auto write(OutputIt out, const T* value,
            const basic_format_specs<Char>& specs = {}, locale_ref = {})
     -> OutputIt {
   check_pointer_type_spec(specs.type, error_handler());
-  return write_ptr<Char>(out, to_uintptr(value), &specs);
+  return write_ptr<Char>(out, bit_cast<uintptr_t>(value), &specs);
 }
 
 // A write overload that handles implicit conversions.
@@ -2163,7 +3342,7 @@ template <typename Char, typename OutputIt, typename T,
           typename Context = basic_format_context<OutputIt, Char>>
 FMT_CONSTEXPR auto write(OutputIt out, const T& value) -> enable_if_t<
     std::is_class<T>::value && !is_string<T>::value &&
-        !std::is_same<T, Char>::value &&
+        !is_floating_point<T>::value && !std::is_same<T, Char>::value &&
         !std::is_same<const T&,
                       decltype(arg_mapper<Context>().map(value))>::value,
     OutputIt> {
@@ -2356,43 +3535,17 @@ FMT_CONSTEXPR void handle_dynamic_spec(int& value,
   }
 }
 
-#define FMT_STRING_IMPL(s, base, explicit)                                 \
-  [] {                                                                     \
-    /* Use the hidden visibility as a workaround for a GCC bug (#1973). */ \
-    /* Use a macro-like name to avoid shadowing warnings. */               \
-    struct FMT_GCC_VISIBILITY_HIDDEN FMT_COMPILE_STRING : base {           \
-      using char_type = fmt::remove_cvref_t<decltype(s[0])>;               \
-      FMT_MAYBE_UNUSED FMT_CONSTEXPR explicit                              \
-      operator fmt::basic_string_view<char_type>() const {                 \
-        return fmt::detail_exported::compile_string_to_view<char_type>(s); \
-      }                                                                    \
-    };                                                                     \
-    return FMT_COMPILE_STRING();                                           \
-  }()
-
-/**
-  \rst
-  Constructs a compile-time format string from a string literal *s*.
-
-  **Example**::
-
-    // A compile-time error because 'd' is an invalid specifier for strings.
-    std::string s = fmt::format(FMT_STRING("{:d}"), "foo");
-  \endrst
- */
-#define FMT_STRING(s) FMT_STRING_IMPL(s, fmt::compile_string, )
-
 #if FMT_USE_USER_DEFINED_LITERALS
 template <typename Char> struct udl_formatter {
   basic_string_view<Char> str;
 
   template <typename... T>
   auto operator()(T&&... args) const -> std::basic_string<Char> {
-    return vformat(str, fmt::make_args_checked<T...>(str, args...));
+    return vformat(str, fmt::make_format_args<buffer_context<Char>>(args...));
   }
 };
 
-#  if FMT_USE_NONTYPE_TEMPLATE_PARAMETERS
+#  if FMT_USE_NONTYPE_TEMPLATE_ARGS
 template <typename T, typename Char, size_t N,
           fmt::detail_exported::fixed_string<Char, N> Str>
 struct statically_named_arg : view {
@@ -2441,10 +3594,10 @@ auto vformat(const Locale& loc, basic_string_view<Char> format_str,
 using format_func = void (*)(detail::buffer<char>&, int, const char*);
 
 FMT_API void format_error_code(buffer<char>& out, int error_code,
-                               string_view message) FMT_NOEXCEPT;
+                               string_view message) noexcept;
 
 FMT_API void report_error(format_func func, int error_code,
-                          const char* message) FMT_NOEXCEPT;
+                          const char* message) noexcept;
 FMT_END_DETAIL_NAMESPACE
 
 FMT_API auto vsystem_error(int error_code, string_view format_str,
@@ -2490,12 +3643,11 @@ auto system_error(int error_code, format_string<T...> fmt, T&&... args)
   \endrst
  */
 FMT_API void format_system_error(detail::buffer<char>& out, int error_code,
-                                 const char* message) FMT_NOEXCEPT;
+                                 const char* message) noexcept;
 
 // Reports a system error without throwing an exception.
 // Can be used to report errors from destructors.
-FMT_API void report_system_error(int error_code,
-                                 const char* message) FMT_NOEXCEPT;
+FMT_API void report_system_error(int error_code, const char* message) noexcept;
 
 /** Fast integer formatter. */
 class format_int {
@@ -2577,28 +3729,6 @@ formatter<T, Char,
   return detail::write<Char>(ctx.out(), val, specs_, ctx.locale());
 }
 
-#define FMT_FORMAT_AS(Type, Base)                                        \
-  template <typename Char>                                               \
-  struct formatter<Type, Char> : formatter<Base, Char> {                 \
-    template <typename FormatContext>                                    \
-    auto format(Type const& val, FormatContext& ctx) const               \
-        -> decltype(ctx.out()) {                                         \
-      return formatter<Base, Char>::format(static_cast<Base>(val), ctx); \
-    }                                                                    \
-  }
-
-FMT_FORMAT_AS(signed char, int);
-FMT_FORMAT_AS(unsigned char, unsigned);
-FMT_FORMAT_AS(short, int);
-FMT_FORMAT_AS(unsigned short, unsigned);
-FMT_FORMAT_AS(long, long long);
-FMT_FORMAT_AS(unsigned long, unsigned long long);
-FMT_FORMAT_AS(Char*, const Char*);
-FMT_FORMAT_AS(std::basic_string<Char>, basic_string_view<Char>);
-FMT_FORMAT_AS(std::nullptr_t, const void*);
-FMT_FORMAT_AS(detail::byte, unsigned char);
-FMT_FORMAT_AS(detail::std_string_view<Char>, basic_string_view<Char>);
-
 template <typename Char>
 struct formatter<void*, Char> : formatter<const void*, Char> {
   template <typename FormatContext>
@@ -2688,6 +3818,28 @@ template <typename T> auto ptr(const std::shared_ptr<T>& p) -> const void* {
   return p.get();
 }
 
+/**
+  \rst
+  Converts ``e`` to the underlying type.
+
+  **Example**::
+
+    enum class color { red, green, blue };
+    auto s = fmt::format("{}", fmt::underlying(color::red));
+  \endrst
+ */
+template <typename Enum>
+constexpr auto underlying(Enum e) noexcept -> underlying_t<Enum> {
+  return static_cast<underlying_t<Enum>>(e);
+}
+
+namespace enums {
+template <typename Enum, FMT_ENABLE_IF(std::is_enum<Enum>::value)>
+constexpr auto format_as(Enum e) noexcept -> underlying_t<Enum> {
+  return static_cast<underlying_t<Enum>>(e);
+}
+}  // namespace enums
+
 class bytes {
  private:
   string_view data_;
@@ -2778,9 +3930,6 @@ struct join_view : detail::view {
       : begin(b), end(e), sep(s) {}
 };
 
-template <typename It, typename Sentinel, typename Char>
-using arg_join FMT_DEPRECATED_ALIAS = join_view<It, Sentinel, Char>;
-
 template <typename It, typename Sentinel, typename Char>
 struct formatter<join_view<It, Sentinel, Char>, Char> {
  private:
@@ -2818,8 +3967,8 @@ struct formatter<join_view<It, Sentinel, Char>, Char> {
   }
 
   template <typename FormatContext>
-  auto format(const join_view<It, Sentinel, Char>& value, FormatContext& ctx)
-      -> decltype(ctx.out()) {
+  auto format(const join_view<It, Sentinel, Char>& value,
+              FormatContext& ctx) const -> decltype(ctx.out()) {
     auto it = value.begin;
     auto out = ctx.out();
     if (it != value.end) {
@@ -2936,9 +4085,10 @@ void vformat_to(
     basic_format_parse_context<Char> parse_context;
     buffer_context<Char> context;
 
-    format_handler(buffer_appender<Char> out, basic_string_view<Char> str,
-                   basic_format_args<buffer_context<Char>> args, locale_ref loc)
-        : parse_context(str), context(out, args, loc) {}
+    format_handler(buffer_appender<Char> p_out, basic_string_view<Char> str,
+                   basic_format_args<buffer_context<Char>> p_args,
+                   locale_ref p_loc)
+        : parse_context(str), context(p_out, p_args, p_loc) {}
 
     void on_text(const Char* begin, const Char* end) {
       auto text = basic_string_view<Char>(begin, to_unsigned(end - begin));
@@ -2995,20 +4145,6 @@ extern template FMT_API auto thousands_sep_impl<wchar_t>(locale_ref)
     -> thousands_sep_result<wchar_t>;
 extern template FMT_API auto decimal_point_impl(locale_ref) -> char;
 extern template FMT_API auto decimal_point_impl(locale_ref) -> wchar_t;
-extern template auto format_float<double>(double value, int precision,
-                                          float_specs specs, buffer<char>& buf)
-    -> int;
-extern template auto format_float<long double>(long double value, int precision,
-                                               float_specs specs,
-                                               buffer<char>& buf) -> int;
-void snprintf_float(float, int, float_specs, buffer<char>&) = delete;
-extern template auto snprintf_float<double>(double value, int precision,
-                                            float_specs specs,
-                                            buffer<char>& buf) -> int;
-extern template auto snprintf_float<long double>(long double value,
-                                                 int precision,
-                                                 float_specs specs,
-                                                 buffer<char>& buf) -> int;
 #endif  // FMT_HEADER_ONLY
 
 FMT_END_DETAIL_NAMESPACE
@@ -3025,25 +4161,16 @@ inline namespace literals {
     fmt::print("Elapsed time: {s:.2f} seconds", "s"_a=1.23);
   \endrst
  */
-#  if FMT_USE_NONTYPE_TEMPLATE_PARAMETERS
-template <detail_exported::fixed_string Str>
-constexpr auto operator""_a()
-    -> detail::udl_arg<remove_cvref_t<decltype(Str.data[0])>,
-                       sizeof(Str.data) / sizeof(decltype(Str.data[0])), Str> {
-  return {};
+#  if FMT_USE_NONTYPE_TEMPLATE_ARGS
+template <detail_exported::fixed_string Str> constexpr auto operator""_a() {
+  using char_t = remove_cvref_t<decltype(Str.data[0])>;
+  return detail::udl_arg<char_t, sizeof(Str.data) / sizeof(char_t), Str>();
 }
 #  else
 constexpr auto operator"" _a(const char* s, size_t) -> detail::udl_arg<char> {
   return {s};
 }
 #  endif
-
-// DEPRECATED!
-// User-defined literal equivalent of fmt::format.
-FMT_DEPRECATED constexpr auto operator"" _format(const char* s, size_t n)
-    -> detail::udl_formatter<char> {
-  return {{s, n}};
-}
 }  // namespace literals
 #endif  // FMT_USE_USER_DEFINED_LITERALS
 
@@ -3060,14 +4187,6 @@ inline auto format(const Locale& loc, format_string<T...> fmt, T&&... args)
   return vformat(loc, string_view(fmt), fmt::make_format_args(args...));
 }
 
-template <typename... T, size_t SIZE, typename Allocator>
-FMT_DEPRECATED auto format_to(basic_memory_buffer<char, SIZE, Allocator>& buf,
-                              format_string<T...> fmt, T&&... args)
-    -> appender {
-  detail::vformat_to(buf, string_view(fmt), fmt::make_format_args(args...));
-  return appender(buf);
-}
-
 template <typename OutputIt, typename Locale,
           FMT_ENABLE_IF(detail::is_output_iterator<OutputIt, char>::value&&
                             detail::is_locale<Locale>::value)>
@@ -3090,10 +4209,6 @@ FMT_INLINE auto format_to(OutputIt out, const Locale& loc,
 FMT_MODULE_EXPORT_END
 FMT_END_NAMESPACE
 
-#ifdef FMT_DEPRECATED_INCLUDE_XCHAR
-#  include "xchar.h"
-#endif
-
 #ifdef FMT_HEADER_ONLY
 #  define FMT_FUNC inline
 #  include "format-inl.h"
diff --git a/src/fmt/os.h b/src/fmt/os.h
index b64f8bbfa5..d82be1125a 100644
--- a/src/fmt/os.h
+++ b/src/fmt/os.h
@@ -9,10 +9,8 @@
 #define FMT_OS_H_
 
 #include <cerrno>
-#include <clocale>  // locale_t
 #include <cstddef>
 #include <cstdio>
-#include <cstdlib>       // strtod_l
 #include <system_error>  // std::system_error
 
 #if defined __APPLE__ || defined(__FreeBSD__)
@@ -141,7 +139,7 @@ template <typename Char> struct formatter<std::error_code, Char> {
 };
 
 #ifdef _WIN32
-FMT_API const std::error_category& system_category() FMT_NOEXCEPT;
+FMT_API const std::error_category& system_category() noexcept;
 
 FMT_BEGIN_DETAIL_NAMESPACE
 // A converter from UTF-16 to UTF-8.
@@ -165,7 +163,7 @@ class utf16_to_utf8 {
 };
 
 FMT_API void format_windows_error(buffer<char>& out, int error_code,
-                                  const char* message) FMT_NOEXCEPT;
+                                  const char* message) noexcept;
 FMT_END_DETAIL_NAMESPACE
 
 FMT_API std::system_error vwindows_error(int error_code, string_view format_str,
@@ -207,10 +205,9 @@ std::system_error windows_error(int error_code, string_view message,
 
 // Reports a Windows error without throwing an exception.
 // Can be used to report errors from destructors.
-FMT_API void report_windows_error(int error_code,
-                                  const char* message) FMT_NOEXCEPT;
+FMT_API void report_windows_error(int error_code, const char* message) noexcept;
 #else
-inline const std::error_category& system_category() FMT_NOEXCEPT {
+inline const std::error_category& system_category() noexcept {
   return std::system_category();
 }
 #endif  // _WIN32
@@ -237,13 +234,13 @@ class buffered_file {
   void operator=(const buffered_file&) = delete;
 
   // Constructs a buffered_file object which doesn't represent any file.
-  buffered_file() FMT_NOEXCEPT : file_(nullptr) {}
+  buffered_file() noexcept : file_(nullptr) {}
 
   // Destroys the object closing the file it represents if any.
-  FMT_API ~buffered_file() FMT_NOEXCEPT;
+  FMT_API ~buffered_file() noexcept;
 
  public:
-  buffered_file(buffered_file&& other) FMT_NOEXCEPT : file_(other.file_) {
+  buffered_file(buffered_file&& other) noexcept : file_(other.file_) {
     other.file_ = nullptr;
   }
 
@@ -261,11 +258,9 @@ class buffered_file {
   FMT_API void close();
 
   // Returns the pointer to a FILE object representing this file.
-  FILE* get() const FMT_NOEXCEPT { return file_; }
+  FILE* get() const noexcept { return file_; }
 
-  // We place parentheses around fileno to workaround a bug in some versions
-  // of MinGW that define fileno as a macro.
-  FMT_API int(fileno)() const;
+  FMT_API int descriptor() const;
 
   void vprint(string_view format_str, format_args args) {
     fmt::vprint(file_, format_str, args);
@@ -279,12 +274,12 @@ class buffered_file {
 
 #if FMT_USE_FCNTL
 // A file. Closed file is represented by a file object with descriptor -1.
-// Methods that are not declared with FMT_NOEXCEPT may throw
+// Methods that are not declared with noexcept may throw
 // fmt::system_error in case of failure. Note that some errors such as
 // closing the file multiple times will cause a crash on Windows rather
 // than an exception. You can get standard behavior by overriding the
 // invalid parameter handler with _set_invalid_parameter_handler.
-class file {
+class FMT_API file {
  private:
   int fd_;  // File descriptor.
 
@@ -303,16 +298,16 @@ class file {
   };
 
   // Constructs a file object which doesn't represent any file.
-  file() FMT_NOEXCEPT : fd_(-1) {}
+  file() noexcept : fd_(-1) {}
 
   // Opens a file and constructs a file object representing this file.
-  FMT_API file(cstring_view path, int oflag);
+  file(cstring_view path, int oflag);
 
  public:
   file(const file&) = delete;
   void operator=(const file&) = delete;
 
-  file(file&& other) FMT_NOEXCEPT : fd_(other.fd_) { other.fd_ = -1; }
+  file(file&& other) noexcept : fd_(other.fd_) { other.fd_ = -1; }
 
   // Move assignment is not noexcept because close may throw.
   file& operator=(file&& other) {
@@ -323,43 +318,43 @@ class file {
   }
 
   // Destroys the object closing the file it represents if any.
-  FMT_API ~file() FMT_NOEXCEPT;
+  ~file() noexcept;
 
   // Returns the file descriptor.
-  int descriptor() const FMT_NOEXCEPT { return fd_; }
+  int descriptor() const noexcept { return fd_; }
 
   // Closes the file.
-  FMT_API void close();
+  void close();
 
   // Returns the file size. The size has signed type for consistency with
   // stat::st_size.
-  FMT_API long long size() const;
+  long long size() const;
 
   // Attempts to read count bytes from the file into the specified buffer.
-  FMT_API size_t read(void* buffer, size_t count);
+  size_t read(void* buffer, size_t count);
 
   // Attempts to write count bytes from the specified buffer to the file.
-  FMT_API size_t write(const void* buffer, size_t count);
+  size_t write(const void* buffer, size_t count);
 
   // Duplicates a file descriptor with the dup function and returns
   // the duplicate as a file object.
-  FMT_API static file dup(int fd);
+  static file dup(int fd);
 
   // Makes fd be the copy of this file descriptor, closing fd first if
   // necessary.
-  FMT_API void dup2(int fd);
+  void dup2(int fd);
 
   // Makes fd be the copy of this file descriptor, closing fd first if
   // necessary.
-  FMT_API void dup2(int fd, std::error_code& ec) FMT_NOEXCEPT;
+  void dup2(int fd, std::error_code& ec) noexcept;
 
   // Creates a pipe setting up read_end and write_end file objects for reading
   // and writing respectively.
-  FMT_API static void pipe(file& read_end, file& write_end);
+  static void pipe(file& read_end, file& write_end);
 
   // Creates a buffered_file object associated with this file and detaches
   // this file object from the file.
-  FMT_API buffered_file fdopen(const char* mode);
+  buffered_file fdopen(const char* mode);
 };
 
 // Returns the memory page size.
@@ -462,7 +457,7 @@ class FMT_API ostream final : private detail::buffer<char> {
 
   * ``<integer>``: Flags passed to `open
     <https://pubs.opengroup.org/onlinepubs/007904875/functions/open.html>`_
-    (``file::WRONLY | file::CREATE`` by default)
+    (``file::WRONLY | file::CREATE | file::TRUNC`` by default)
   * ``buffer_size=<integer>``: Output buffer size
 
   **Example**::
@@ -477,50 +472,6 @@ inline ostream output_file(cstring_view path, T... params) {
 }
 #endif  // FMT_USE_FCNTL
 
-#ifdef FMT_LOCALE
-// A "C" numeric locale.
-class locale {
- private:
-#  ifdef _WIN32
-  using locale_t = _locale_t;
-
-  static void freelocale(locale_t loc) { _free_locale(loc); }
-
-  static double strtod_l(const char* nptr, char** endptr, _locale_t loc) {
-    return _strtod_l(nptr, endptr, loc);
-  }
-#  endif
-
-  locale_t locale_;
-
- public:
-  using type = locale_t;
-  locale(const locale&) = delete;
-  void operator=(const locale&) = delete;
-
-  locale() {
-#  ifndef _WIN32
-    locale_ = FMT_SYSTEM(newlocale(LC_NUMERIC_MASK, "C", nullptr));
-#  else
-    locale_ = _create_locale(LC_NUMERIC, "C");
-#  endif
-    if (!locale_) FMT_THROW(system_error(errno, "cannot create locale"));
-  }
-  ~locale() { freelocale(locale_); }
-
-  type get() const { return locale_; }
-
-  // Converts string to floating-point number and advances str past the end
-  // of the parsed input.
-  FMT_DEPRECATED double strtod(const char*& str) const {
-    char* end = nullptr;
-    double result = strtod_l(str, &end, locale_);
-    str = end;
-    return result;
-  }
-};
-using Locale FMT_DEPRECATED_ALIAS = locale;
-#endif  // FMT_LOCALE
 FMT_MODULE_EXPORT_END
 FMT_END_NAMESPACE
 
diff --git a/src/fmt/ostream.h b/src/fmt/ostream.h
index 3d716ece84..c3cdd4a61b 100644
--- a/src/fmt/ostream.h
+++ b/src/fmt/ostream.h
@@ -8,7 +8,14 @@
 #ifndef FMT_OSTREAM_H_
 #define FMT_OSTREAM_H_
 
+#include <fstream>
 #include <ostream>
+#if defined(_WIN32) && defined(__GLIBCXX__)
+#  include <ext/stdio_filebuf.h>
+#  include <ext/stdio_sync_filebuf.h>
+#elif defined(_WIN32) && defined(_LIBCPP_VERSION)
+#  include <__std_stream>
+#endif
 
 #include "format.h"
 
@@ -45,11 +52,58 @@ struct is_streamable<
     enable_if_t<
         std::is_arithmetic<T>::value || std::is_array<T>::value ||
         std::is_pointer<T>::value || std::is_same<T, char8_type>::value ||
-        std::is_same<T, std::basic_string<Char>>::value ||
+        std::is_convertible<T, fmt::basic_string_view<Char>>::value ||
         std::is_same<T, std_string_view<Char>>::value ||
         (std::is_convertible<T, int>::value && !std::is_enum<T>::value)>>
     : std::false_type {};
 
+// Generate a unique explicit instantion in every translation unit using a tag
+// type in an anonymous namespace.
+namespace {
+struct file_access_tag {};
+}  // namespace
+template <class Tag, class BufType, FILE* BufType::*FileMemberPtr>
+class file_access {
+  friend auto get_file(BufType& obj) -> FILE* { return obj.*FileMemberPtr; }
+};
+
+#if FMT_MSC_VERSION
+template class file_access<file_access_tag, std::filebuf,
+                           &std::filebuf::_Myfile>;
+auto get_file(std::filebuf&) -> FILE*;
+#elif defined(_WIN32) && defined(_LIBCPP_VERSION)
+template class file_access<file_access_tag, std::__stdoutbuf<char>,
+                           &std::__stdoutbuf<char>::__file_>;
+auto get_file(std::__stdoutbuf<char>&) -> FILE*;
+#endif
+
+inline bool write_ostream_unicode(std::ostream& os, fmt::string_view data) {
+#if FMT_MSC_VERSION
+  if (auto* buf = dynamic_cast<std::filebuf*>(os.rdbuf()))
+    if (FILE* f = get_file(*buf)) return write_console(f, data);
+#elif defined(_WIN32) && defined(__GLIBCXX__)
+  auto* rdbuf = os.rdbuf();
+  FILE* c_file;
+  if (auto* fbuf = dynamic_cast<__gnu_cxx::stdio_sync_filebuf<char>*>(rdbuf))
+    c_file = fbuf->file();
+  else if (auto* fbuf = dynamic_cast<__gnu_cxx::stdio_filebuf<char>*>(rdbuf))
+    c_file = fbuf->file();
+  else
+    return false;
+  if (c_file) return write_console(c_file, data);
+#elif defined(_WIN32) && defined(_LIBCPP_VERSION)
+  if (auto* buf = dynamic_cast<std::__stdoutbuf<char>*>(os.rdbuf()))
+    if (FILE* f = get_file(*buf)) return write_console(f, data);
+#else
+  ignore_unused(os, data);
+#endif
+  return false;
+}
+inline bool write_ostream_unicode(std::wostream&,
+                                  fmt::basic_string_view<wchar_t>) {
+  return false;
+}
+
 // Write the content of buf to os.
 // It is a separate function rather than a part of vprint to simplify testing.
 template <typename Char>
@@ -76,41 +130,79 @@ void format_value(buffer<Char>& buf, const T& value,
 #endif
   output << value;
   output.exceptions(std::ios_base::failbit | std::ios_base::badbit);
-  buf.try_resize(buf.size());
 }
 
-// Formats an object of type T that has an overloaded ostream operator<<.
-template <typename T, typename Char>
-struct fallback_formatter<T, Char, enable_if_t<is_streamable<T, Char>::value>>
-    : private formatter<basic_string_view<Char>, Char> {
-  using formatter<basic_string_view<Char>, Char>::parse;
+template <typename T> struct streamed_view { const T& value; };
 
-  template <typename OutputIt>
-  auto format(const T& value, basic_format_context<OutputIt, Char>& ctx)
+}  // namespace detail
+
+// Formats an object of type T that has an overloaded ostream operator<<.
+template <typename Char>
+struct basic_ostream_formatter : formatter<basic_string_view<Char>, Char> {
+  void set_debug_format() = delete;
+
+  template <typename T, typename OutputIt>
+  auto format(const T& value, basic_format_context<OutputIt, Char>& ctx) const
       -> OutputIt {
     auto buffer = basic_memory_buffer<Char>();
     format_value(buffer, value, ctx.locale());
     return formatter<basic_string_view<Char>, Char>::format(
         {buffer.data(), buffer.size()}, ctx);
   }
+};
 
-  // DEPRECATED!
+using ostream_formatter = basic_ostream_formatter<char>;
+
+template <typename T, typename Char>
+struct formatter<detail::streamed_view<T>, Char>
+    : basic_ostream_formatter<Char> {
   template <typename OutputIt>
-  auto format(const T& value, basic_printf_context<OutputIt, Char>& ctx)
-      -> OutputIt {
-    auto buffer = basic_memory_buffer<Char>();
-    format_value(buffer, value, ctx.locale());
-    return std::copy(buffer.begin(), buffer.end(), ctx.out());
+  auto format(detail::streamed_view<T> view,
+              basic_format_context<OutputIt, Char>& ctx) const -> OutputIt {
+    return basic_ostream_formatter<Char>::format(view.value, ctx);
   }
 };
+
+/**
+  \rst
+  Returns a view that formats `value` via an ostream ``operator<<``.
+
+  **Example**::
+
+    fmt::print("Current thread id: {}\n",
+               fmt::streamed(std::this_thread::get_id()));
+  \endrst
+ */
+template <typename T>
+auto streamed(const T& value) -> detail::streamed_view<T> {
+  return {value};
+}
+
+namespace detail {
+
+// Formats an object of type T that has an overloaded ostream operator<<.
+template <typename T, typename Char>
+struct fallback_formatter<T, Char, enable_if_t<is_streamable<T, Char>::value>>
+    : basic_ostream_formatter<Char> {
+  using basic_ostream_formatter<Char>::format;
+};
+
+inline void vprint_directly(std::ostream& os, string_view format_str,
+                            format_args args) {
+  auto buffer = memory_buffer();
+  detail::vformat_to(buffer, format_str, args);
+  detail::write_buffer(os, buffer);
+}
+
 }  // namespace detail
 
-FMT_MODULE_EXPORT
-template <typename Char>
-void vprint(std::basic_ostream<Char>& os, basic_string_view<Char> format_str,
+FMT_MODULE_EXPORT template <typename Char>
+void vprint(std::basic_ostream<Char>& os,
+            basic_string_view<type_identity_t<Char>> format_str,
             basic_format_args<buffer_context<type_identity_t<Char>>> args) {
   auto buffer = basic_memory_buffer<Char>();
   detail::vformat_to(buffer, format_str, args);
+  if (detail::write_ostream_unicode(os, {buffer.data(), buffer.size()})) return;
   detail::write_buffer(os, buffer);
 }
 
@@ -123,13 +215,23 @@ void vprint(std::basic_ostream<Char>& os, basic_string_view<Char> format_str,
     fmt::print(cerr, "Don't {}!", "panic");
   \endrst
  */
-FMT_MODULE_EXPORT
-template <typename S, typename... Args,
-          typename Char = enable_if_t<detail::is_string<S>::value, char_t<S>>>
-void print(std::basic_ostream<Char>& os, const S& format_str, Args&&... args) {
-  vprint(os, to_string_view(format_str),
-         fmt::make_args_checked<Args...>(format_str, args...));
+FMT_MODULE_EXPORT template <typename... T>
+void print(std::ostream& os, format_string<T...> fmt, T&&... args) {
+  const auto& vargs = fmt::make_format_args(args...);
+  if (detail::is_utf8())
+    vprint(os, fmt, vargs);
+  else
+    detail::vprint_directly(os, fmt, vargs);
 }
+
+FMT_MODULE_EXPORT
+template <typename... Args>
+void print(std::wostream& os,
+           basic_format_string<wchar_t, type_identity_t<Args>...> fmt,
+           Args&&... args) {
+  vprint(os, fmt, fmt::make_format_args<buffer_context<wchar_t>>(args...));
+}
+
 FMT_END_NAMESPACE
 
 #endif  // FMT_OSTREAM_H_
diff --git a/src/fmt/printf.h b/src/fmt/printf.h
index 19d550f6cf..70a592dc26 100644
--- a/src/fmt/printf.h
+++ b/src/fmt/printf.h
@@ -10,7 +10,6 @@
 
 #include <algorithm>  // std::max
 #include <limits>     // std::numeric_limits
-#include <ostream>
 
 #include "format.h"
 
@@ -561,7 +560,7 @@ inline auto vsprintf(
     basic_format_args<basic_printf_context_t<type_identity_t<Char>>> args)
     -> std::basic_string<Char> {
   basic_memory_buffer<Char> buffer;
-  vprintf(buffer, to_string_view(fmt), args);
+  vprintf(buffer, detail::to_string_view(fmt), args);
   return to_string(buffer);
 }
 
@@ -578,7 +577,8 @@ template <typename S, typename... T,
           typename Char = enable_if_t<detail::is_string<S>::value, char_t<S>>>
 inline auto sprintf(const S& fmt, const T&... args) -> std::basic_string<Char> {
   using context = basic_printf_context_t<Char>;
-  return vsprintf(to_string_view(fmt), fmt::make_format_args<context>(args...));
+  return vsprintf(detail::to_string_view(fmt),
+                  fmt::make_format_args<context>(args...));
 }
 
 template <typename S, typename Char = char_t<S>>
@@ -587,7 +587,7 @@ inline auto vfprintf(
     basic_format_args<basic_printf_context_t<type_identity_t<Char>>> args)
     -> int {
   basic_memory_buffer<Char> buffer;
-  vprintf(buffer, to_string_view(fmt), args);
+  vprintf(buffer, detail::to_string_view(fmt), args);
   size_t size = buffer.size();
   return std::fwrite(buffer.data(), sizeof(Char), size, f) < size
              ? -1
@@ -606,7 +606,7 @@ inline auto vfprintf(
 template <typename S, typename... T, typename Char = char_t<S>>
 inline auto fprintf(std::FILE* f, const S& fmt, const T&... args) -> int {
   using context = basic_printf_context_t<Char>;
-  return vfprintf(f, to_string_view(fmt),
+  return vfprintf(f, detail::to_string_view(fmt),
                   fmt::make_format_args<context>(args...));
 }
 
@@ -615,7 +615,7 @@ inline auto vprintf(
     const S& fmt,
     basic_format_args<basic_printf_context_t<type_identity_t<Char>>> args)
     -> int {
-  return vfprintf(stdout, to_string_view(fmt), args);
+  return vfprintf(stdout, detail::to_string_view(fmt), args);
 }
 
 /**
@@ -630,27 +630,10 @@ inline auto vprintf(
 template <typename S, typename... T, FMT_ENABLE_IF(detail::is_string<S>::value)>
 inline auto printf(const S& fmt, const T&... args) -> int {
   return vprintf(
-      to_string_view(fmt),
+      detail::to_string_view(fmt),
       fmt::make_format_args<basic_printf_context_t<char_t<S>>>(args...));
 }
 
-template <typename S, typename Char = char_t<S>>
-FMT_DEPRECATED auto vfprintf(
-    std::basic_ostream<Char>& os, const S& fmt,
-    basic_format_args<basic_printf_context_t<type_identity_t<Char>>> args)
-    -> int {
-  basic_memory_buffer<Char> buffer;
-  vprintf(buffer, to_string_view(fmt), args);
-  os.write(buffer.data(), static_cast<std::streamsize>(buffer.size()));
-  return static_cast<int>(buffer.size());
-}
-template <typename S, typename... T, typename Char = char_t<S>>
-FMT_DEPRECATED auto fprintf(std::basic_ostream<Char>& os, const S& fmt,
-                            const T&... args) -> int {
-  return vfprintf(os, to_string_view(fmt),
-                  fmt::make_format_args<basic_printf_context_t<Char>>(args...));
-}
-
 FMT_MODULE_EXPORT_END
 FMT_END_NAMESPACE
 
diff --git a/src/fmt/ranges.h b/src/fmt/ranges.h
index eb9fb8a92d..dea7d60dd6 100644
--- a/src/fmt/ranges.h
+++ b/src/fmt/ranges.h
@@ -55,7 +55,7 @@ template <typename T> class is_std_string_like {
   template <typename> static void check(...);
 
  public:
-  static FMT_CONSTEXPR_DECL const bool value =
+  static constexpr const bool value =
       is_string<T>::value ||
       std::is_convertible<T, std_string_view<char>>::value ||
       !std::is_void<decltype(check<T>(nullptr))>::value;
@@ -70,9 +70,9 @@ template <typename T> class is_map {
 
  public:
 #ifdef FMT_FORMAT_MAP_AS_LIST
-  static FMT_CONSTEXPR_DECL const bool value = false;
+  static constexpr const bool value = false;
 #else
-  static FMT_CONSTEXPR_DECL const bool value =
+  static constexpr const bool value =
       !std::is_void<decltype(check<T>(nullptr))>::value;
 #endif
 };
@@ -83,9 +83,9 @@ template <typename T> class is_set {
 
  public:
 #ifdef FMT_FORMAT_SET_AS_LIST
-  static FMT_CONSTEXPR_DECL const bool value = false;
+  static constexpr const bool value = false;
 #else
-  static FMT_CONSTEXPR_DECL const bool value =
+  static constexpr const bool value =
       !std::is_void<decltype(check<T>(nullptr))>::value && !is_map<T>::value;
 #endif
 };
@@ -94,7 +94,7 @@ template <typename... Ts> struct conditional_helper {};
 
 template <typename T, typename _ = void> struct is_range_ : std::false_type {};
 
-#if !FMT_MSC_VER || FMT_MSC_VER > 1800
+#if !FMT_MSC_VERSION || FMT_MSC_VERSION > 1800
 
 #  define FMT_DECLTYPE_RETURN(val)  \
     ->decltype(val) { return val; } \
@@ -174,12 +174,12 @@ template <typename T> class is_tuple_like_ {
   template <typename> static void check(...);
 
  public:
-  static FMT_CONSTEXPR_DECL const bool value =
+  static constexpr const bool value =
       !std::is_void<decltype(check<T>(nullptr))>::value;
 };
 
 // Check for integer_sequence
-#if defined(__cpp_lib_integer_sequence) || FMT_MSC_VER >= 1900
+#if defined(__cpp_lib_integer_sequence) || FMT_MSC_VERSION >= 1900
 template <typename T, T... N>
 using integer_sequence = std::integer_sequence<T, N...>;
 template <size_t... N> using index_sequence = std::index_sequence<N...>;
@@ -202,8 +202,33 @@ template <size_t N>
 using make_index_sequence = make_integer_sequence<size_t, N>;
 #endif
 
+template <typename T>
+using tuple_index_sequence = make_index_sequence<std::tuple_size<T>::value>;
+
+template <typename T, typename C, bool = is_tuple_like_<T>::value>
+class is_tuple_formattable_ {
+ public:
+  static constexpr const bool value = false;
+};
+template <typename T, typename C> class is_tuple_formattable_<T, C, true> {
+  template <std::size_t... I>
+  static std::true_type check2(index_sequence<I...>,
+                               integer_sequence<bool, (I == I)...>);
+  static std::false_type check2(...);
+  template <std::size_t... I>
+  static decltype(check2(
+      index_sequence<I...>{},
+      integer_sequence<
+          bool, (is_formattable<typename std::tuple_element<I, T>::type,
+                                C>::value)...>{})) check(index_sequence<I...>);
+
+ public:
+  static constexpr const bool value =
+      decltype(check(tuple_index_sequence<T>{}))::value;
+};
+
 template <class Tuple, class F, size_t... Is>
-void for_each(index_sequence<Is...>, Tuple&& tup, F&& f) FMT_NOEXCEPT {
+void for_each(index_sequence<Is...>, Tuple&& tup, F&& f) noexcept {
   using std::get;
   // using free function get<I>(T) now.
   const int _[] = {0, ((void)f(get<Is>(tup)), 0)...};
@@ -221,9 +246,36 @@ template <class Tuple, class F> void for_each(Tuple&& tup, F&& f) {
   for_each(indexes, std::forward<Tuple>(tup), std::forward<F>(f));
 }
 
+#if FMT_MSC_VERSION && FMT_MSC_VERSION < 1920
+// Older MSVC doesn't get the reference type correctly for arrays.
+template <typename R> struct range_reference_type_impl {
+  using type = decltype(*detail::range_begin(std::declval<R&>()));
+};
+
+template <typename T, std::size_t N> struct range_reference_type_impl<T[N]> {
+  using type = T&;
+};
+
+template <typename T>
+using range_reference_type = typename range_reference_type_impl<T>::type;
+#else
 template <typename Range>
-using value_type =
-    remove_cvref_t<decltype(*detail::range_begin(std::declval<Range>()))>;
+using range_reference_type =
+    decltype(*detail::range_begin(std::declval<Range&>()));
+#endif
+
+// We don't use the Range's value_type for anything, but we do need the Range's
+// reference type, with cv-ref stripped.
+template <typename Range>
+using uncvref_type = remove_cvref_t<range_reference_type<Range>>;
+
+template <typename Range>
+using uncvref_first_type =
+    remove_cvref_t<decltype(std::declval<range_reference_type<Range>>().first)>;
+
+template <typename Range>
+using uncvref_second_type = remove_cvref_t<
+    decltype(std::declval<range_reference_type<Range>>().second)>;
 
 template <typename OutputIt> OutputIt write_delimiter(OutputIt out) {
   *out++ = ',';
@@ -231,286 +283,9 @@ template <typename OutputIt> OutputIt write_delimiter(OutputIt out) {
   return out;
 }
 
-struct singleton {
-  unsigned char upper;
-  unsigned char lower_count;
-};
-
-inline auto is_printable(uint16_t x, const singleton* singletons,
-                         size_t singletons_size,
-                         const unsigned char* singleton_lowers,
-                         const unsigned char* normal, size_t normal_size)
-    -> bool {
-  auto upper = x >> 8;
-  auto lower_start = 0;
-  for (size_t i = 0; i < singletons_size; ++i) {
-    auto s = singletons[i];
-    auto lower_end = lower_start + s.lower_count;
-    if (upper < s.upper) break;
-    if (upper == s.upper) {
-      for (auto j = lower_start; j < lower_end; ++j) {
-        if (singleton_lowers[j] == (x & 0xff)) return false;
-      }
-    }
-    lower_start = lower_end;
-  }
-
-  auto xsigned = static_cast<int>(x);
-  auto current = true;
-  for (size_t i = 0; i < normal_size; ++i) {
-    auto v = static_cast<int>(normal[i]);
-    auto len = (v & 0x80) != 0 ? (v & 0x7f) << 8 | normal[++i] : v;
-    xsigned -= len;
-    if (xsigned < 0) break;
-    current = !current;
-  }
-  return current;
-}
-
-// Returns true iff the code point cp is printable.
-// This code is generated by support/printable.py.
-inline auto is_printable(uint32_t cp) -> bool {
-  static constexpr singleton singletons0[] = {
-      {0x00, 1},  {0x03, 5},  {0x05, 6},  {0x06, 3},  {0x07, 6},  {0x08, 8},
-      {0x09, 17}, {0x0a, 28}, {0x0b, 25}, {0x0c, 20}, {0x0d, 16}, {0x0e, 13},
-      {0x0f, 4},  {0x10, 3},  {0x12, 18}, {0x13, 9},  {0x16, 1},  {0x17, 5},
-      {0x18, 2},  {0x19, 3},  {0x1a, 7},  {0x1c, 2},  {0x1d, 1},  {0x1f, 22},
-      {0x20, 3},  {0x2b, 3},  {0x2c, 2},  {0x2d, 11}, {0x2e, 1},  {0x30, 3},
-      {0x31, 2},  {0x32, 1},  {0xa7, 2},  {0xa9, 2},  {0xaa, 4},  {0xab, 8},
-      {0xfa, 2},  {0xfb, 5},  {0xfd, 4},  {0xfe, 3},  {0xff, 9},
-  };
-  static constexpr unsigned char singletons0_lower[] = {
-      0xad, 0x78, 0x79, 0x8b, 0x8d, 0xa2, 0x30, 0x57, 0x58, 0x8b, 0x8c, 0x90,
-      0x1c, 0x1d, 0xdd, 0x0e, 0x0f, 0x4b, 0x4c, 0xfb, 0xfc, 0x2e, 0x2f, 0x3f,
-      0x5c, 0x5d, 0x5f, 0xb5, 0xe2, 0x84, 0x8d, 0x8e, 0x91, 0x92, 0xa9, 0xb1,
-      0xba, 0xbb, 0xc5, 0xc6, 0xc9, 0xca, 0xde, 0xe4, 0xe5, 0xff, 0x00, 0x04,
-      0x11, 0x12, 0x29, 0x31, 0x34, 0x37, 0x3a, 0x3b, 0x3d, 0x49, 0x4a, 0x5d,
-      0x84, 0x8e, 0x92, 0xa9, 0xb1, 0xb4, 0xba, 0xbb, 0xc6, 0xca, 0xce, 0xcf,
-      0xe4, 0xe5, 0x00, 0x04, 0x0d, 0x0e, 0x11, 0x12, 0x29, 0x31, 0x34, 0x3a,
-      0x3b, 0x45, 0x46, 0x49, 0x4a, 0x5e, 0x64, 0x65, 0x84, 0x91, 0x9b, 0x9d,
-      0xc9, 0xce, 0xcf, 0x0d, 0x11, 0x29, 0x45, 0x49, 0x57, 0x64, 0x65, 0x8d,
-      0x91, 0xa9, 0xb4, 0xba, 0xbb, 0xc5, 0xc9, 0xdf, 0xe4, 0xe5, 0xf0, 0x0d,
-      0x11, 0x45, 0x49, 0x64, 0x65, 0x80, 0x84, 0xb2, 0xbc, 0xbe, 0xbf, 0xd5,
-      0xd7, 0xf0, 0xf1, 0x83, 0x85, 0x8b, 0xa4, 0xa6, 0xbe, 0xbf, 0xc5, 0xc7,
-      0xce, 0xcf, 0xda, 0xdb, 0x48, 0x98, 0xbd, 0xcd, 0xc6, 0xce, 0xcf, 0x49,
-      0x4e, 0x4f, 0x57, 0x59, 0x5e, 0x5f, 0x89, 0x8e, 0x8f, 0xb1, 0xb6, 0xb7,
-      0xbf, 0xc1, 0xc6, 0xc7, 0xd7, 0x11, 0x16, 0x17, 0x5b, 0x5c, 0xf6, 0xf7,
-      0xfe, 0xff, 0x80, 0x0d, 0x6d, 0x71, 0xde, 0xdf, 0x0e, 0x0f, 0x1f, 0x6e,
-      0x6f, 0x1c, 0x1d, 0x5f, 0x7d, 0x7e, 0xae, 0xaf, 0xbb, 0xbc, 0xfa, 0x16,
-      0x17, 0x1e, 0x1f, 0x46, 0x47, 0x4e, 0x4f, 0x58, 0x5a, 0x5c, 0x5e, 0x7e,
-      0x7f, 0xb5, 0xc5, 0xd4, 0xd5, 0xdc, 0xf0, 0xf1, 0xf5, 0x72, 0x73, 0x8f,
-      0x74, 0x75, 0x96, 0x2f, 0x5f, 0x26, 0x2e, 0x2f, 0xa7, 0xaf, 0xb7, 0xbf,
-      0xc7, 0xcf, 0xd7, 0xdf, 0x9a, 0x40, 0x97, 0x98, 0x30, 0x8f, 0x1f, 0xc0,
-      0xc1, 0xce, 0xff, 0x4e, 0x4f, 0x5a, 0x5b, 0x07, 0x08, 0x0f, 0x10, 0x27,
-      0x2f, 0xee, 0xef, 0x6e, 0x6f, 0x37, 0x3d, 0x3f, 0x42, 0x45, 0x90, 0x91,
-      0xfe, 0xff, 0x53, 0x67, 0x75, 0xc8, 0xc9, 0xd0, 0xd1, 0xd8, 0xd9, 0xe7,
-      0xfe, 0xff,
-  };
-  static constexpr singleton singletons1[] = {
-      {0x00, 6},  {0x01, 1}, {0x03, 1},  {0x04, 2}, {0x08, 8},  {0x09, 2},
-      {0x0a, 5},  {0x0b, 2}, {0x0e, 4},  {0x10, 1}, {0x11, 2},  {0x12, 5},
-      {0x13, 17}, {0x14, 1}, {0x15, 2},  {0x17, 2}, {0x19, 13}, {0x1c, 5},
-      {0x1d, 8},  {0x24, 1}, {0x6a, 3},  {0x6b, 2}, {0xbc, 2},  {0xd1, 2},
-      {0xd4, 12}, {0xd5, 9}, {0xd6, 2},  {0xd7, 2}, {0xda, 1},  {0xe0, 5},
-      {0xe1, 2},  {0xe8, 2}, {0xee, 32}, {0xf0, 4}, {0xf8, 2},  {0xf9, 2},
-      {0xfa, 2},  {0xfb, 1},
-  };
-  static constexpr unsigned char singletons1_lower[] = {
-      0x0c, 0x27, 0x3b, 0x3e, 0x4e, 0x4f, 0x8f, 0x9e, 0x9e, 0x9f, 0x06, 0x07,
-      0x09, 0x36, 0x3d, 0x3e, 0x56, 0xf3, 0xd0, 0xd1, 0x04, 0x14, 0x18, 0x36,
-      0x37, 0x56, 0x57, 0x7f, 0xaa, 0xae, 0xaf, 0xbd, 0x35, 0xe0, 0x12, 0x87,
-      0x89, 0x8e, 0x9e, 0x04, 0x0d, 0x0e, 0x11, 0x12, 0x29, 0x31, 0x34, 0x3a,
-      0x45, 0x46, 0x49, 0x4a, 0x4e, 0x4f, 0x64, 0x65, 0x5c, 0xb6, 0xb7, 0x1b,
-      0x1c, 0x07, 0x08, 0x0a, 0x0b, 0x14, 0x17, 0x36, 0x39, 0x3a, 0xa8, 0xa9,
-      0xd8, 0xd9, 0x09, 0x37, 0x90, 0x91, 0xa8, 0x07, 0x0a, 0x3b, 0x3e, 0x66,
-      0x69, 0x8f, 0x92, 0x6f, 0x5f, 0xee, 0xef, 0x5a, 0x62, 0x9a, 0x9b, 0x27,
-      0x28, 0x55, 0x9d, 0xa0, 0xa1, 0xa3, 0xa4, 0xa7, 0xa8, 0xad, 0xba, 0xbc,
-      0xc4, 0x06, 0x0b, 0x0c, 0x15, 0x1d, 0x3a, 0x3f, 0x45, 0x51, 0xa6, 0xa7,
-      0xcc, 0xcd, 0xa0, 0x07, 0x19, 0x1a, 0x22, 0x25, 0x3e, 0x3f, 0xc5, 0xc6,
-      0x04, 0x20, 0x23, 0x25, 0x26, 0x28, 0x33, 0x38, 0x3a, 0x48, 0x4a, 0x4c,
-      0x50, 0x53, 0x55, 0x56, 0x58, 0x5a, 0x5c, 0x5e, 0x60, 0x63, 0x65, 0x66,
-      0x6b, 0x73, 0x78, 0x7d, 0x7f, 0x8a, 0xa4, 0xaa, 0xaf, 0xb0, 0xc0, 0xd0,
-      0xae, 0xaf, 0x79, 0xcc, 0x6e, 0x6f, 0x93,
-  };
-  static constexpr unsigned char normal0[] = {
-      0x00, 0x20, 0x5f, 0x22, 0x82, 0xdf, 0x04, 0x82, 0x44, 0x08, 0x1b, 0x04,
-      0x06, 0x11, 0x81, 0xac, 0x0e, 0x80, 0xab, 0x35, 0x28, 0x0b, 0x80, 0xe0,
-      0x03, 0x19, 0x08, 0x01, 0x04, 0x2f, 0x04, 0x34, 0x04, 0x07, 0x03, 0x01,
-      0x07, 0x06, 0x07, 0x11, 0x0a, 0x50, 0x0f, 0x12, 0x07, 0x55, 0x07, 0x03,
-      0x04, 0x1c, 0x0a, 0x09, 0x03, 0x08, 0x03, 0x07, 0x03, 0x02, 0x03, 0x03,
-      0x03, 0x0c, 0x04, 0x05, 0x03, 0x0b, 0x06, 0x01, 0x0e, 0x15, 0x05, 0x3a,
-      0x03, 0x11, 0x07, 0x06, 0x05, 0x10, 0x07, 0x57, 0x07, 0x02, 0x07, 0x15,
-      0x0d, 0x50, 0x04, 0x43, 0x03, 0x2d, 0x03, 0x01, 0x04, 0x11, 0x06, 0x0f,
-      0x0c, 0x3a, 0x04, 0x1d, 0x25, 0x5f, 0x20, 0x6d, 0x04, 0x6a, 0x25, 0x80,
-      0xc8, 0x05, 0x82, 0xb0, 0x03, 0x1a, 0x06, 0x82, 0xfd, 0x03, 0x59, 0x07,
-      0x15, 0x0b, 0x17, 0x09, 0x14, 0x0c, 0x14, 0x0c, 0x6a, 0x06, 0x0a, 0x06,
-      0x1a, 0x06, 0x59, 0x07, 0x2b, 0x05, 0x46, 0x0a, 0x2c, 0x04, 0x0c, 0x04,
-      0x01, 0x03, 0x31, 0x0b, 0x2c, 0x04, 0x1a, 0x06, 0x0b, 0x03, 0x80, 0xac,
-      0x06, 0x0a, 0x06, 0x21, 0x3f, 0x4c, 0x04, 0x2d, 0x03, 0x74, 0x08, 0x3c,
-      0x03, 0x0f, 0x03, 0x3c, 0x07, 0x38, 0x08, 0x2b, 0x05, 0x82, 0xff, 0x11,
-      0x18, 0x08, 0x2f, 0x11, 0x2d, 0x03, 0x20, 0x10, 0x21, 0x0f, 0x80, 0x8c,
-      0x04, 0x82, 0x97, 0x19, 0x0b, 0x15, 0x88, 0x94, 0x05, 0x2f, 0x05, 0x3b,
-      0x07, 0x02, 0x0e, 0x18, 0x09, 0x80, 0xb3, 0x2d, 0x74, 0x0c, 0x80, 0xd6,
-      0x1a, 0x0c, 0x05, 0x80, 0xff, 0x05, 0x80, 0xdf, 0x0c, 0xee, 0x0d, 0x03,
-      0x84, 0x8d, 0x03, 0x37, 0x09, 0x81, 0x5c, 0x14, 0x80, 0xb8, 0x08, 0x80,
-      0xcb, 0x2a, 0x38, 0x03, 0x0a, 0x06, 0x38, 0x08, 0x46, 0x08, 0x0c, 0x06,
-      0x74, 0x0b, 0x1e, 0x03, 0x5a, 0x04, 0x59, 0x09, 0x80, 0x83, 0x18, 0x1c,
-      0x0a, 0x16, 0x09, 0x4c, 0x04, 0x80, 0x8a, 0x06, 0xab, 0xa4, 0x0c, 0x17,
-      0x04, 0x31, 0xa1, 0x04, 0x81, 0xda, 0x26, 0x07, 0x0c, 0x05, 0x05, 0x80,
-      0xa5, 0x11, 0x81, 0x6d, 0x10, 0x78, 0x28, 0x2a, 0x06, 0x4c, 0x04, 0x80,
-      0x8d, 0x04, 0x80, 0xbe, 0x03, 0x1b, 0x03, 0x0f, 0x0d,
-  };
-  static constexpr unsigned char normal1[] = {
-      0x5e, 0x22, 0x7b, 0x05, 0x03, 0x04, 0x2d, 0x03, 0x66, 0x03, 0x01, 0x2f,
-      0x2e, 0x80, 0x82, 0x1d, 0x03, 0x31, 0x0f, 0x1c, 0x04, 0x24, 0x09, 0x1e,
-      0x05, 0x2b, 0x05, 0x44, 0x04, 0x0e, 0x2a, 0x80, 0xaa, 0x06, 0x24, 0x04,
-      0x24, 0x04, 0x28, 0x08, 0x34, 0x0b, 0x01, 0x80, 0x90, 0x81, 0x37, 0x09,
-      0x16, 0x0a, 0x08, 0x80, 0x98, 0x39, 0x03, 0x63, 0x08, 0x09, 0x30, 0x16,
-      0x05, 0x21, 0x03, 0x1b, 0x05, 0x01, 0x40, 0x38, 0x04, 0x4b, 0x05, 0x2f,
-      0x04, 0x0a, 0x07, 0x09, 0x07, 0x40, 0x20, 0x27, 0x04, 0x0c, 0x09, 0x36,
-      0x03, 0x3a, 0x05, 0x1a, 0x07, 0x04, 0x0c, 0x07, 0x50, 0x49, 0x37, 0x33,
-      0x0d, 0x33, 0x07, 0x2e, 0x08, 0x0a, 0x81, 0x26, 0x52, 0x4e, 0x28, 0x08,
-      0x2a, 0x56, 0x1c, 0x14, 0x17, 0x09, 0x4e, 0x04, 0x1e, 0x0f, 0x43, 0x0e,
-      0x19, 0x07, 0x0a, 0x06, 0x48, 0x08, 0x27, 0x09, 0x75, 0x0b, 0x3f, 0x41,
-      0x2a, 0x06, 0x3b, 0x05, 0x0a, 0x06, 0x51, 0x06, 0x01, 0x05, 0x10, 0x03,
-      0x05, 0x80, 0x8b, 0x62, 0x1e, 0x48, 0x08, 0x0a, 0x80, 0xa6, 0x5e, 0x22,
-      0x45, 0x0b, 0x0a, 0x06, 0x0d, 0x13, 0x39, 0x07, 0x0a, 0x36, 0x2c, 0x04,
-      0x10, 0x80, 0xc0, 0x3c, 0x64, 0x53, 0x0c, 0x48, 0x09, 0x0a, 0x46, 0x45,
-      0x1b, 0x48, 0x08, 0x53, 0x1d, 0x39, 0x81, 0x07, 0x46, 0x0a, 0x1d, 0x03,
-      0x47, 0x49, 0x37, 0x03, 0x0e, 0x08, 0x0a, 0x06, 0x39, 0x07, 0x0a, 0x81,
-      0x36, 0x19, 0x80, 0xb7, 0x01, 0x0f, 0x32, 0x0d, 0x83, 0x9b, 0x66, 0x75,
-      0x0b, 0x80, 0xc4, 0x8a, 0xbc, 0x84, 0x2f, 0x8f, 0xd1, 0x82, 0x47, 0xa1,
-      0xb9, 0x82, 0x39, 0x07, 0x2a, 0x04, 0x02, 0x60, 0x26, 0x0a, 0x46, 0x0a,
-      0x28, 0x05, 0x13, 0x82, 0xb0, 0x5b, 0x65, 0x4b, 0x04, 0x39, 0x07, 0x11,
-      0x40, 0x05, 0x0b, 0x02, 0x0e, 0x97, 0xf8, 0x08, 0x84, 0xd6, 0x2a, 0x09,
-      0xa2, 0xf7, 0x81, 0x1f, 0x31, 0x03, 0x11, 0x04, 0x08, 0x81, 0x8c, 0x89,
-      0x04, 0x6b, 0x05, 0x0d, 0x03, 0x09, 0x07, 0x10, 0x93, 0x60, 0x80, 0xf6,
-      0x0a, 0x73, 0x08, 0x6e, 0x17, 0x46, 0x80, 0x9a, 0x14, 0x0c, 0x57, 0x09,
-      0x19, 0x80, 0x87, 0x81, 0x47, 0x03, 0x85, 0x42, 0x0f, 0x15, 0x85, 0x50,
-      0x2b, 0x80, 0xd5, 0x2d, 0x03, 0x1a, 0x04, 0x02, 0x81, 0x70, 0x3a, 0x05,
-      0x01, 0x85, 0x00, 0x80, 0xd7, 0x29, 0x4c, 0x04, 0x0a, 0x04, 0x02, 0x83,
-      0x11, 0x44, 0x4c, 0x3d, 0x80, 0xc2, 0x3c, 0x06, 0x01, 0x04, 0x55, 0x05,
-      0x1b, 0x34, 0x02, 0x81, 0x0e, 0x2c, 0x04, 0x64, 0x0c, 0x56, 0x0a, 0x80,
-      0xae, 0x38, 0x1d, 0x0d, 0x2c, 0x04, 0x09, 0x07, 0x02, 0x0e, 0x06, 0x80,
-      0x9a, 0x83, 0xd8, 0x08, 0x0d, 0x03, 0x0d, 0x03, 0x74, 0x0c, 0x59, 0x07,
-      0x0c, 0x14, 0x0c, 0x04, 0x38, 0x08, 0x0a, 0x06, 0x28, 0x08, 0x22, 0x4e,
-      0x81, 0x54, 0x0c, 0x15, 0x03, 0x03, 0x05, 0x07, 0x09, 0x19, 0x07, 0x07,
-      0x09, 0x03, 0x0d, 0x07, 0x29, 0x80, 0xcb, 0x25, 0x0a, 0x84, 0x06,
-  };
-  auto lower = static_cast<uint16_t>(cp);
-  if (cp < 0x10000) {
-    return is_printable(lower, singletons0,
-                        sizeof(singletons0) / sizeof(*singletons0),
-                        singletons0_lower, normal0, sizeof(normal0));
-  }
-  if (cp < 0x20000) {
-    return is_printable(lower, singletons1,
-                        sizeof(singletons1) / sizeof(*singletons1),
-                        singletons1_lower, normal1, sizeof(normal1));
-  }
-  if (0x2a6de <= cp && cp < 0x2a700) return false;
-  if (0x2b735 <= cp && cp < 0x2b740) return false;
-  if (0x2b81e <= cp && cp < 0x2b820) return false;
-  if (0x2cea2 <= cp && cp < 0x2ceb0) return false;
-  if (0x2ebe1 <= cp && cp < 0x2f800) return false;
-  if (0x2fa1e <= cp && cp < 0x30000) return false;
-  if (0x3134b <= cp && cp < 0xe0100) return false;
-  if (0xe01f0 <= cp && cp < 0x110000) return false;
-  return cp < 0x110000;
-}
-
-inline auto needs_escape(uint32_t cp) -> bool {
-  return cp < 0x20 || cp == 0x7f || cp == '"' || cp == '\\' ||
-         !is_printable(cp);
-}
-
-template <typename Char> struct find_escape_result {
-  const Char* begin;
-  const Char* end;
-  uint32_t cp;
-};
-
-template <typename Char>
-auto find_escape(const Char* begin, const Char* end)
-    -> find_escape_result<Char> {
-  for (; begin != end; ++begin) {
-    auto cp = static_cast<typename std::make_unsigned<Char>::type>(*begin);
-    if (sizeof(Char) == 1 && cp >= 0x80) continue;
-    if (needs_escape(cp)) return {begin, begin + 1, cp};
-  }
-  return {begin, nullptr, 0};
-}
-
-inline auto find_escape(const char* begin, const char* end)
-    -> find_escape_result<char> {
-  if (!is_utf8()) return find_escape<char>(begin, end);
-  auto result = find_escape_result<char>{end, nullptr, 0};
-  for_each_codepoint(string_view(begin, to_unsigned(end - begin)),
-                     [&](uint32_t cp, string_view sv) {
-                       if (needs_escape(cp)) {
-                         result = {sv.begin(), sv.end(), cp};
-                         return false;
-                       }
-                       return true;
-                     });
-  return result;
-}
-
 template <typename Char, typename OutputIt>
 auto write_range_entry(OutputIt out, basic_string_view<Char> str) -> OutputIt {
-  *out++ = '"';
-  auto begin = str.begin(), end = str.end();
-  do {
-    auto escape = find_escape(begin, end);
-    out = copy_str<Char>(begin, escape.begin, out);
-    begin = escape.end;
-    if (!begin) break;
-    auto c = static_cast<Char>(escape.cp);
-    switch (escape.cp) {
-    case '\n':
-      *out++ = '\\';
-      c = 'n';
-      break;
-    case '\r':
-      *out++ = '\\';
-      c = 'r';
-      break;
-    case '\t':
-      *out++ = '\\';
-      c = 't';
-      break;
-    case '"':
-      FMT_FALLTHROUGH;
-    case '\\':
-      *out++ = '\\';
-      break;
-    default:
-      if (is_utf8()) {
-        if (escape.cp < 0x100) {
-          out = format_to(out, "\\x{:02x}", escape.cp);
-          continue;
-        }
-        if (escape.cp < 0x10000) {
-          out = format_to(out, "\\u{:04x}", escape.cp);
-          continue;
-        }
-        if (escape.cp < 0x110000) {
-          out = format_to(out, "\\U{:08x}", escape.cp);
-          continue;
-        }
-      }
-      for (Char escape_char : basic_string_view<Char>(
-               escape.begin, to_unsigned(escape.end - escape.begin))) {
-        out = format_to(
-            out, "\\x{:02x}",
-            static_cast<typename std::make_unsigned<Char>::type>(escape_char));
-      }
-      continue;
-    }
-    *out++ = c;
-  } while (begin != end);
-  *out++ = '"';
-  return out;
+  return write_escaped_string(out, str);
 }
 
 template <typename Char, typename OutputIt, typename T,
@@ -523,10 +298,7 @@ inline auto write_range_entry(OutputIt out, const T& str) -> OutputIt {
 template <typename Char, typename OutputIt, typename Arg,
           FMT_ENABLE_IF(std::is_same<Arg, Char>::value)>
 OutputIt write_range_entry(OutputIt out, const Arg v) {
-  *out++ = '\'';
-  *out++ = v;
-  *out++ = '\'';
-  return out;
+  return write_escaped_char(out, v);
 }
 
 template <
@@ -540,128 +312,285 @@ OutputIt write_range_entry(OutputIt out, const Arg& v) {
 }  // namespace detail
 
 template <typename T> struct is_tuple_like {
-  static FMT_CONSTEXPR_DECL const bool value =
+  static constexpr const bool value =
       detail::is_tuple_like_<T>::value && !detail::is_range_<T>::value;
 };
 
+template <typename T, typename C> struct is_tuple_formattable {
+  static constexpr const bool value =
+      detail::is_tuple_formattable_<T, C>::value;
+};
+
 template <typename TupleT, typename Char>
-struct formatter<TupleT, Char, enable_if_t<fmt::is_tuple_like<TupleT>::value>> {
+struct formatter<TupleT, Char,
+                 enable_if_t<fmt::is_tuple_like<TupleT>::value &&
+                             fmt::is_tuple_formattable<TupleT, Char>::value>> {
  private:
+  basic_string_view<Char> separator_ = detail::string_literal<Char, ',', ' '>{};
+  basic_string_view<Char> opening_bracket_ =
+      detail::string_literal<Char, '('>{};
+  basic_string_view<Char> closing_bracket_ =
+      detail::string_literal<Char, ')'>{};
+
   // C++11 generic lambda for format().
   template <typename FormatContext> struct format_each {
     template <typename T> void operator()(const T& v) {
-      if (i > 0) out = detail::write_delimiter(out);
+      if (i > 0) out = detail::copy_str<Char>(separator, out);
       out = detail::write_range_entry<Char>(out, v);
       ++i;
     }
     int i;
     typename FormatContext::iterator& out;
+    basic_string_view<Char> separator;
   };
 
  public:
+  FMT_CONSTEXPR formatter() {}
+
+  FMT_CONSTEXPR void set_separator(basic_string_view<Char> sep) {
+    separator_ = sep;
+  }
+
+  FMT_CONSTEXPR void set_brackets(basic_string_view<Char> open,
+                                  basic_string_view<Char> close) {
+    opening_bracket_ = open;
+    closing_bracket_ = close;
+  }
+
   template <typename ParseContext>
   FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
     return ctx.begin();
   }
 
   template <typename FormatContext = format_context>
-  auto format(const TupleT& values, FormatContext& ctx) -> decltype(ctx.out()) {
+  auto format(const TupleT& values, FormatContext& ctx) const
+      -> decltype(ctx.out()) {
     auto out = ctx.out();
-    *out++ = '(';
-    detail::for_each(values, format_each<FormatContext>{0, out});
-    *out++ = ')';
+    out = detail::copy_str<Char>(opening_bracket_, out);
+    detail::for_each(values, format_each<FormatContext>{0, out, separator_});
+    out = detail::copy_str<Char>(closing_bracket_, out);
     return out;
   }
 };
 
 template <typename T, typename Char> struct is_range {
-  static FMT_CONSTEXPR_DECL const bool value =
+  static constexpr const bool value =
       detail::is_range_<T>::value && !detail::is_std_string_like<T>::value &&
-      !detail::is_map<T>::value &&
       !std::is_convertible<T, std::basic_string<Char>>::value &&
-      !std::is_constructible<detail::std_string_view<Char>, T>::value;
+      !std::is_convertible<T, detail::std_string_view<Char>>::value;
 };
 
-template <typename T, typename Char>
-struct formatter<
-    T, Char,
-    enable_if_t<
-        fmt::is_range<T, Char>::value
-// Workaround a bug in MSVC 2019 and earlier.
-#if !FMT_MSC_VER
-        && (is_formattable<detail::value_type<T>, Char>::value ||
-            detail::has_fallback_formatter<detail::value_type<T>, Char>::value)
+namespace detail {
+template <typename Context> struct range_mapper {
+  using mapper = arg_mapper<Context>;
+
+  template <typename T,
+            FMT_ENABLE_IF(has_formatter<remove_cvref_t<T>, Context>::value)>
+  static auto map(T&& value) -> T&& {
+    return static_cast<T&&>(value);
+  }
+  template <typename T,
+            FMT_ENABLE_IF(!has_formatter<remove_cvref_t<T>, Context>::value)>
+  static auto map(T&& value)
+      -> decltype(mapper().map(static_cast<T&&>(value))) {
+    return mapper().map(static_cast<T&&>(value));
+  }
+};
+
+template <typename Char, typename Element>
+using range_formatter_type = conditional_t<
+    is_formattable<Element, Char>::value,
+    formatter<remove_cvref_t<decltype(range_mapper<buffer_context<Char>>{}.map(
+                  std::declval<Element>()))>,
+              Char>,
+    fallback_formatter<Element, Char>>;
+
+template <typename R>
+using maybe_const_range =
+    conditional_t<has_const_begin_end<R>::value, const R, R>;
+
+// Workaround a bug in MSVC 2015 and earlier.
+#if !FMT_MSC_VERSION || FMT_MSC_VERSION >= 1910
+template <typename R, typename Char>
+struct is_formattable_delayed
+    : disjunction<
+          is_formattable<uncvref_type<maybe_const_range<R>>, Char>,
+          has_fallback_formatter<uncvref_type<maybe_const_range<R>>, Char>> {};
 #endif
-        >> {
-  template <typename ParseContext>
-  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
-    return ctx.begin();
+
+}  // namespace detail
+
+template <typename T, typename Char, typename Enable = void>
+struct range_formatter;
+
+template <typename T, typename Char>
+struct range_formatter<
+    T, Char,
+    enable_if_t<conjunction<
+        std::is_same<T, remove_cvref_t<T>>,
+        disjunction<is_formattable<T, Char>,
+                    detail::has_fallback_formatter<T, Char>>>::value>> {
+ private:
+  detail::range_formatter_type<Char, T> underlying_;
+  bool custom_specs_ = false;
+  basic_string_view<Char> separator_ = detail::string_literal<Char, ',', ' '>{};
+  basic_string_view<Char> opening_bracket_ =
+      detail::string_literal<Char, '['>{};
+  basic_string_view<Char> closing_bracket_ =
+      detail::string_literal<Char, ']'>{};
+
+  template <class U>
+  FMT_CONSTEXPR static auto maybe_set_debug_format(U& u, int)
+      -> decltype(u.set_debug_format()) {
+    u.set_debug_format();
   }
 
-  template <
-      typename FormatContext, typename U,
-      FMT_ENABLE_IF(
-          std::is_same<U, conditional_t<detail::has_const_begin_end<T>::value,
-                                        const T, T>>::value)>
-  auto format(U& range, FormatContext& ctx) -> decltype(ctx.out()) {
-#ifdef FMT_DEPRECATED_BRACED_RANGES
-    Char prefix = '{';
-    Char postfix = '}';
-#else
-    Char prefix = detail::is_set<T>::value ? '{' : '[';
-    Char postfix = detail::is_set<T>::value ? '}' : ']';
-#endif
+  template <class U>
+  FMT_CONSTEXPR static void maybe_set_debug_format(U&, ...) {}
+
+  FMT_CONSTEXPR void maybe_set_debug_format() {
+    maybe_set_debug_format(underlying_, 0);
+  }
+
+ public:
+  FMT_CONSTEXPR range_formatter() {}
+
+  FMT_CONSTEXPR auto underlying() -> detail::range_formatter_type<Char, T>& {
+    return underlying_;
+  }
+
+  FMT_CONSTEXPR void set_separator(basic_string_view<Char> sep) {
+    separator_ = sep;
+  }
+
+  FMT_CONSTEXPR void set_brackets(basic_string_view<Char> open,
+                                  basic_string_view<Char> close) {
+    opening_bracket_ = open;
+    closing_bracket_ = close;
+  }
+
+  template <typename ParseContext>
+  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
+    auto it = ctx.begin();
+    auto end = ctx.end();
+    if (it == end || *it == '}') {
+      maybe_set_debug_format();
+      return it;
+    }
+
+    if (*it == 'n') {
+      set_brackets({}, {});
+      ++it;
+    }
+
+    if (*it == '}') {
+      maybe_set_debug_format();
+      return it;
+    }
+
+    if (*it != ':')
+      FMT_THROW(format_error("no other top-level range formatters supported"));
+
+    custom_specs_ = true;
+    ++it;
+    ctx.advance_to(it);
+    return underlying_.parse(ctx);
+  }
+
+  template <typename R, class FormatContext>
+  auto format(R&& range, FormatContext& ctx) const -> decltype(ctx.out()) {
+    detail::range_mapper<buffer_context<Char>> mapper;
     auto out = ctx.out();
-    *out++ = prefix;
+    out = detail::copy_str<Char>(opening_bracket_, out);
     int i = 0;
-    auto it = std::begin(range);
-    auto end = std::end(range);
+    auto it = detail::range_begin(range);
+    auto end = detail::range_end(range);
     for (; it != end; ++it) {
-      if (i > 0) out = detail::write_delimiter(out);
-      out = detail::write_range_entry<Char>(out, *it);
+      if (i > 0) out = detail::copy_str<Char>(separator_, out);
+      ;
+      ctx.advance_to(out);
+      out = underlying_.format(mapper.map(*it), ctx);
       ++i;
     }
-    *out++ = postfix;
+    out = detail::copy_str<Char>(closing_bracket_, out);
     return out;
   }
 };
 
-template <typename T, typename Char>
-struct formatter<
-    T, Char,
-    enable_if_t<
-        detail::is_map<T>::value
-// Workaround a bug in MSVC 2019 and earlier.
-#if !FMT_MSC_VER
-        && (is_formattable<detail::value_type<T>, Char>::value ||
-            detail::has_fallback_formatter<detail::value_type<T>, Char>::value)
-#endif
-        >> {
-  template <typename ParseContext>
-  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
-    return ctx.begin();
+enum class range_format { disabled, map, set, sequence, string, debug_string };
+
+namespace detail {
+template <typename T> struct range_format_kind_ {
+  static constexpr auto value = std::is_same<range_reference_type<T>, T>::value
+                                    ? range_format::disabled
+                                : is_map<T>::value ? range_format::map
+                                : is_set<T>::value ? range_format::set
+                                                   : range_format::sequence;
+};
+
+template <range_format K, typename R, typename Char, typename Enable = void>
+struct range_default_formatter;
+
+template <range_format K>
+using range_format_constant = std::integral_constant<range_format, K>;
+
+template <range_format K, typename R, typename Char>
+struct range_default_formatter<
+    K, R, Char,
+    enable_if_t<(K == range_format::sequence || K == range_format::map ||
+                 K == range_format::set)>> {
+  using range_type = detail::maybe_const_range<R>;
+  range_formatter<detail::uncvref_type<range_type>, Char> underlying_;
+
+  FMT_CONSTEXPR range_default_formatter() { init(range_format_constant<K>()); }
+
+  FMT_CONSTEXPR void init(range_format_constant<range_format::set>) {
+    underlying_.set_brackets(detail::string_literal<Char, '{'>{},
+                             detail::string_literal<Char, '}'>{});
   }
 
-  template <
-      typename FormatContext, typename U,
-      FMT_ENABLE_IF(
-          std::is_same<U, conditional_t<detail::has_const_begin_end<T>::value,
-                                        const T, T>>::value)>
-  auto format(U& map, FormatContext& ctx) -> decltype(ctx.out()) {
-    auto out = ctx.out();
-    *out++ = '{';
-    int i = 0;
-    for (const auto& item : map) {
-      if (i > 0) out = detail::write_delimiter(out);
-      out = detail::write_range_entry<Char>(out, item.first);
-      *out++ = ':';
-      *out++ = ' ';
-      out = detail::write_range_entry<Char>(out, item.second);
-      ++i;
-    }
-    *out++ = '}';
-    return out;
+  FMT_CONSTEXPR void init(range_format_constant<range_format::map>) {
+    underlying_.set_brackets(detail::string_literal<Char, '{'>{},
+                             detail::string_literal<Char, '}'>{});
+    underlying_.underlying().set_brackets({}, {});
+    underlying_.underlying().set_separator(
+        detail::string_literal<Char, ':', ' '>{});
   }
+
+  FMT_CONSTEXPR void init(range_format_constant<range_format::sequence>) {}
+
+  template <typename ParseContext>
+  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
+    return underlying_.parse(ctx);
+  }
+
+  template <typename FormatContext>
+  auto format(range_type& range, FormatContext& ctx) const
+      -> decltype(ctx.out()) {
+    return underlying_.format(range, ctx);
+  }
+};
+}  // namespace detail
+
+template <typename T, typename Char, typename Enable = void>
+struct range_format_kind
+    : conditional_t<
+          is_range<T, Char>::value, detail::range_format_kind_<T>,
+          std::integral_constant<range_format, range_format::disabled>> {};
+
+template <typename R, typename Char>
+struct formatter<
+    R, Char,
+    enable_if_t<conjunction<bool_constant<range_format_kind<R, Char>::value !=
+                                          range_format::disabled>
+// Workaround a bug in MSVC 2015 and earlier.
+#if !FMT_MSC_VERSION || FMT_MSC_VERSION >= 1910
+                            ,
+                            detail::is_formattable_delayed<R, Char>
+#endif
+                            >::value>>
+    : detail::range_default_formatter<range_format_kind<R, Char>::value, R,
+                                      Char> {
 };
 
 template <typename Char, typename... T> struct tuple_join_view : detail::view {
diff --git a/src/fmt/std.h b/src/fmt/std.h
new file mode 100644
index 0000000000..41d2b2838b
--- /dev/null
+++ b/src/fmt/std.h
@@ -0,0 +1,171 @@
+// Formatting library for C++ - formatters for standard library types
+//
+// Copyright (c) 2012 - present, Victor Zverovich
+// All rights reserved.
+//
+// For the license information refer to format.h.
+
+#ifndef FMT_STD_H_
+#define FMT_STD_H_
+
+#include <thread>
+#include <type_traits>
+#include <utility>
+
+#include "ostream.h"
+
+#if FMT_HAS_INCLUDE(<version>)
+#  include <version>
+#endif
+// Checking FMT_CPLUSPLUS for warning suppression in MSVC.
+#if FMT_CPLUSPLUS >= 201703L
+#  if FMT_HAS_INCLUDE(<filesystem>)
+#    include <filesystem>
+#  endif
+#  if FMT_HAS_INCLUDE(<variant>)
+#    include <variant>
+#  endif
+#endif
+
+#ifdef __cpp_lib_filesystem
+FMT_BEGIN_NAMESPACE
+
+namespace detail {
+
+template <typename Char>
+void write_escaped_path(basic_memory_buffer<Char>& quoted,
+                        const std::filesystem::path& p) {
+  write_escaped_string<Char>(std::back_inserter(quoted), p.string<Char>());
+}
+#  ifdef _WIN32
+template <>
+inline void write_escaped_path<char>(basic_memory_buffer<char>& quoted,
+                                     const std::filesystem::path& p) {
+  auto s = p.u8string();
+  write_escaped_string<char>(
+      std::back_inserter(quoted),
+      string_view(reinterpret_cast<const char*>(s.c_str()), s.size()));
+}
+#  endif
+template <>
+inline void write_escaped_path<std::filesystem::path::value_type>(
+    basic_memory_buffer<std::filesystem::path::value_type>& quoted,
+    const std::filesystem::path& p) {
+  write_escaped_string<std::filesystem::path::value_type>(
+      std::back_inserter(quoted), p.native());
+}
+
+}  // namespace detail
+
+template <typename Char>
+struct formatter<std::filesystem::path, Char>
+    : formatter<basic_string_view<Char>> {
+  template <typename FormatContext>
+  auto format(const std::filesystem::path& p, FormatContext& ctx) const ->
+      typename FormatContext::iterator {
+    basic_memory_buffer<Char> quoted;
+    detail::write_escaped_path(quoted, p);
+    return formatter<basic_string_view<Char>>::format(
+        basic_string_view<Char>(quoted.data(), quoted.size()), ctx);
+  }
+};
+FMT_END_NAMESPACE
+#endif
+
+FMT_BEGIN_NAMESPACE
+template <typename Char>
+struct formatter<std::thread::id, Char> : basic_ostream_formatter<Char> {};
+FMT_END_NAMESPACE
+
+#ifdef __cpp_lib_variant
+FMT_BEGIN_NAMESPACE
+template <typename Char> struct formatter<std::monostate, Char> {
+  template <typename ParseContext>
+  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
+    return ctx.begin();
+  }
+
+  template <typename FormatContext>
+  auto format(const std::monostate&, FormatContext& ctx) const
+      -> decltype(ctx.out()) {
+    auto out = ctx.out();
+    out = detail::write<Char>(out, "monostate");
+    return out;
+  }
+};
+
+namespace detail {
+
+template <typename T>
+using variant_index_sequence =
+    std::make_index_sequence<std::variant_size<T>::value>;
+
+// variant_size and variant_alternative check.
+template <typename T, typename U = void>
+struct is_variant_like_ : std::false_type {};
+template <typename T>
+struct is_variant_like_<T, std::void_t<decltype(std::variant_size<T>::value)>>
+    : std::true_type {};
+
+// formattable element check
+template <typename T, typename C> class is_variant_formattable_ {
+  template <std::size_t... I>
+  static std::conjunction<
+      is_formattable<std::variant_alternative_t<I, T>, C>...>
+      check(std::index_sequence<I...>);
+
+ public:
+  static constexpr const bool value =
+      decltype(check(variant_index_sequence<T>{}))::value;
+};
+
+template <typename Char, typename OutputIt, typename T>
+auto write_variant_alternative(OutputIt out, const T& v) -> OutputIt {
+  if constexpr (is_string<T>::value)
+    return write_escaped_string<Char>(out, detail::to_string_view(v));
+  else if constexpr (std::is_same_v<T, Char>)
+    return write_escaped_char(out, v);
+  else
+    return write<Char>(out, v);
+}
+
+}  // namespace detail
+
+template <typename T> struct is_variant_like {
+  static constexpr const bool value = detail::is_variant_like_<T>::value;
+};
+
+template <typename T, typename C> struct is_variant_formattable {
+  static constexpr const bool value =
+      detail::is_variant_formattable_<T, C>::value;
+};
+
+template <typename Variant, typename Char>
+struct formatter<
+    Variant, Char,
+    std::enable_if_t<std::conjunction_v<
+        is_variant_like<Variant>, is_variant_formattable<Variant, Char>>>> {
+  template <typename ParseContext>
+  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
+    return ctx.begin();
+  }
+
+  template <typename FormatContext>
+  auto format(const Variant& value, FormatContext& ctx) const
+      -> decltype(ctx.out()) {
+    auto out = ctx.out();
+
+    out = detail::write<Char>(out, "variant(");
+    std::visit(
+        [&](const auto& v) {
+          out = detail::write_variant_alternative<Char>(out, v);
+        },
+        value);
+    *out++ = ')';
+    return out;
+  }
+};
+FMT_END_NAMESPACE
+#endif
+
+#endif  // FMT_STD_H_
diff --git a/src/fmt/xchar.h b/src/fmt/xchar.h
index 55825077f8..3b5bc15ca0 100644
--- a/src/fmt/xchar.h
+++ b/src/fmt/xchar.h
@@ -9,7 +9,6 @@
 #define FMT_XCHAR_H_
 
 #include <cwchar>
-#include <tuple>
 
 #include "format.h"
 
@@ -30,9 +29,11 @@ using wmemory_buffer = basic_memory_buffer<wchar_t>;
 #if FMT_GCC_VERSION && FMT_GCC_VERSION < 409
 // Workaround broken conversion on older gcc.
 template <typename... Args> using wformat_string = wstring_view;
+inline auto runtime(wstring_view s) -> wstring_view { return s; }
 #else
 template <typename... Args>
 using wformat_string = basic_format_string<wchar_t, type_identity_t<Args>...>;
+inline auto runtime(wstring_view s) -> basic_runtime<wchar_t> { return {{s}}; }
 #endif
 
 template <> struct is_char<wchar_t> : std::true_type {};
@@ -47,12 +48,7 @@ constexpr format_arg_store<wformat_context, Args...> make_wformat_args(
 }
 
 inline namespace literals {
-constexpr auto operator"" _format(const wchar_t* s, size_t n)
-    -> detail::udl_formatter<wchar_t> {
-  return {{s, n}};
-}
-
-#if FMT_USE_USER_DEFINED_LITERALS && !FMT_USE_NONTYPE_TEMPLATE_PARAMETERS
+#if FMT_USE_USER_DEFINED_LITERALS && !FMT_USE_NONTYPE_TEMPLATE_ARGS
 constexpr detail::udl_arg<wchar_t> operator"" _a(const wchar_t* s, size_t) {
   return {s};
 }
@@ -87,13 +83,19 @@ auto vformat(basic_string_view<Char> format_str,
   return to_string(buffer);
 }
 
+template <typename... T>
+auto format(wformat_string<T...> fmt, T&&... args) -> std::wstring {
+  return vformat(fmt::wstring_view(fmt), fmt::make_wformat_args(args...));
+}
+
 // Pass char_t as a default template parameter instead of using
 // std::basic_string<char_t<S>> to reduce the symbol size.
 template <typename S, typename... Args, typename Char = char_t<S>,
-          FMT_ENABLE_IF(!std::is_same<Char, char>::value)>
+          FMT_ENABLE_IF(!std::is_same<Char, char>::value &&
+                        !std::is_same<Char, wchar_t>::value)>
 auto format(const S& format_str, Args&&... args) -> std::basic_string<Char> {
-  const auto& vargs = fmt::make_args_checked<Args...>(format_str, args...);
-  return vformat(to_string_view(format_str), vargs);
+  return vformat(detail::to_string_view(format_str),
+                 fmt::make_format_args<buffer_context<Char>>(args...));
 }
 
 template <typename Locale, typename S, typename Char = char_t<S>,
@@ -103,7 +105,7 @@ inline auto vformat(
     const Locale& loc, const S& format_str,
     basic_format_args<buffer_context<type_identity_t<Char>>> args)
     -> std::basic_string<Char> {
-  return detail::vformat(loc, to_string_view(format_str), args);
+  return detail::vformat(loc, detail::to_string_view(format_str), args);
 }
 
 template <typename Locale, typename S, typename... Args,
@@ -112,8 +114,8 @@ template <typename Locale, typename S, typename... Args,
                             detail::is_exotic_char<Char>::value)>
 inline auto format(const Locale& loc, const S& format_str, Args&&... args)
     -> std::basic_string<Char> {
-  return detail::vformat(loc, to_string_view(format_str),
-                         fmt::make_args_checked<Args...>(format_str, args...));
+  return detail::vformat(loc, detail::to_string_view(format_str),
+                         fmt::make_format_args<buffer_context<Char>>(args...));
 }
 
 template <typename OutputIt, typename S, typename Char = char_t<S>,
@@ -123,7 +125,7 @@ auto vformat_to(OutputIt out, const S& format_str,
                 basic_format_args<buffer_context<type_identity_t<Char>>> args)
     -> OutputIt {
   auto&& buf = detail::get_buffer<Char>(out);
-  detail::vformat_to(buf, to_string_view(format_str), args);
+  detail::vformat_to(buf, detail::to_string_view(format_str), args);
   return detail::get_iterator(buf);
 }
 
@@ -132,18 +134,8 @@ template <typename OutputIt, typename S, typename... Args,
           FMT_ENABLE_IF(detail::is_output_iterator<OutputIt, Char>::value&&
                             detail::is_exotic_char<Char>::value)>
 inline auto format_to(OutputIt out, const S& fmt, Args&&... args) -> OutputIt {
-  const auto& vargs = fmt::make_args_checked<Args...>(fmt, args...);
-  return vformat_to(out, to_string_view(fmt), vargs);
-}
-
-template <typename S, typename... Args, typename Char, size_t SIZE,
-          typename Allocator, FMT_ENABLE_IF(detail::is_string<S>::value)>
-FMT_DEPRECATED auto format_to(basic_memory_buffer<Char, SIZE, Allocator>& buf,
-                              const S& format_str, Args&&... args) ->
-    typename buffer_context<Char>::iterator {
-  const auto& vargs = fmt::make_args_checked<Args...>(format_str, args...);
-  detail::vformat_to(buf, to_string_view(format_str), vargs, {});
-  return detail::buffer_appender<Char>(buf);
+  return vformat_to(out, detail::to_string_view(fmt),
+                    fmt::make_format_args<buffer_context<Char>>(args...));
 }
 
 template <typename Locale, typename S, typename OutputIt, typename... Args,
@@ -155,7 +147,8 @@ inline auto vformat_to(
     OutputIt out, const Locale& loc, const S& format_str,
     basic_format_args<buffer_context<type_identity_t<Char>>> args) -> OutputIt {
   auto&& buf = detail::get_buffer<Char>(out);
-  vformat_to(buf, to_string_view(format_str), args, detail::locale_ref(loc));
+  vformat_to(buf, detail::to_string_view(format_str), args,
+             detail::locale_ref(loc));
   return detail::get_iterator(buf);
 }
 
@@ -167,8 +160,8 @@ template <
 inline auto format_to(OutputIt out, const Locale& loc, const S& format_str,
                       Args&&... args) ->
     typename std::enable_if<enable, OutputIt>::type {
-  const auto& vargs = fmt::make_args_checked<Args...>(format_str, args...);
-  return vformat_to(out, loc, to_string_view(format_str), vargs);
+  return vformat_to(out, loc, to_string_view(format_str),
+                    fmt::make_format_args<buffer_context<Char>>(args...));
 }
 
 template <typename OutputIt, typename Char, typename... Args,
@@ -190,16 +183,16 @@ template <typename OutputIt, typename S, typename... Args,
                             detail::is_exotic_char<Char>::value)>
 inline auto format_to_n(OutputIt out, size_t n, const S& fmt,
                         const Args&... args) -> format_to_n_result<OutputIt> {
-  const auto& vargs = fmt::make_args_checked<Args...>(fmt, args...);
-  return vformat_to_n(out, n, to_string_view(fmt), vargs);
+  return vformat_to_n(out, n, detail::to_string_view(fmt),
+                      fmt::make_format_args<buffer_context<Char>>(args...));
 }
 
 template <typename S, typename... Args, typename Char = char_t<S>,
           FMT_ENABLE_IF(detail::is_exotic_char<Char>::value)>
 inline auto formatted_size(const S& fmt, Args&&... args) -> size_t {
   detail::counting_buffer<Char> buf;
-  const auto& vargs = fmt::make_args_checked<Args...>(fmt, args...);
-  detail::vformat_to(buf, to_string_view(fmt), vargs);
+  detail::vformat_to(buf, detail::to_string_view(fmt),
+                     fmt::make_format_args<buffer_context<Char>>(args...));
   return buf.count();
 }
 
diff --git a/src/fmtlib_format.cpp b/src/fmtlib_format.cpp
index 8978dab8bc..c2277a114e 100644
--- a/src/fmtlib_format.cpp
+++ b/src/fmtlib_format.cpp
@@ -11,115 +11,38 @@
 FMT_BEGIN_NAMESPACE
 namespace detail {
 
-// DEPRECATED!
-template <typename T = void> struct basic_data {
-  FMT_API static constexpr const char digits[100][2] = {
-      {'0', '0'}, {'0', '1'}, {'0', '2'}, {'0', '3'}, {'0', '4'}, {'0', '5'},
-      {'0', '6'}, {'0', '7'}, {'0', '8'}, {'0', '9'}, {'1', '0'}, {'1', '1'},
-      {'1', '2'}, {'1', '3'}, {'1', '4'}, {'1', '5'}, {'1', '6'}, {'1', '7'},
-      {'1', '8'}, {'1', '9'}, {'2', '0'}, {'2', '1'}, {'2', '2'}, {'2', '3'},
-      {'2', '4'}, {'2', '5'}, {'2', '6'}, {'2', '7'}, {'2', '8'}, {'2', '9'},
-      {'3', '0'}, {'3', '1'}, {'3', '2'}, {'3', '3'}, {'3', '4'}, {'3', '5'},
-      {'3', '6'}, {'3', '7'}, {'3', '8'}, {'3', '9'}, {'4', '0'}, {'4', '1'},
-      {'4', '2'}, {'4', '3'}, {'4', '4'}, {'4', '5'}, {'4', '6'}, {'4', '7'},
-      {'4', '8'}, {'4', '9'}, {'5', '0'}, {'5', '1'}, {'5', '2'}, {'5', '3'},
-      {'5', '4'}, {'5', '5'}, {'5', '6'}, {'5', '7'}, {'5', '8'}, {'5', '9'},
-      {'6', '0'}, {'6', '1'}, {'6', '2'}, {'6', '3'}, {'6', '4'}, {'6', '5'},
-      {'6', '6'}, {'6', '7'}, {'6', '8'}, {'6', '9'}, {'7', '0'}, {'7', '1'},
-      {'7', '2'}, {'7', '3'}, {'7', '4'}, {'7', '5'}, {'7', '6'}, {'7', '7'},
-      {'7', '8'}, {'7', '9'}, {'8', '0'}, {'8', '1'}, {'8', '2'}, {'8', '3'},
-      {'8', '4'}, {'8', '5'}, {'8', '6'}, {'8', '7'}, {'8', '8'}, {'8', '9'},
-      {'9', '0'}, {'9', '1'}, {'9', '2'}, {'9', '3'}, {'9', '4'}, {'9', '5'},
-      {'9', '6'}, {'9', '7'}, {'9', '8'}, {'9', '9'}};
-  FMT_API static constexpr const char hex_digits[] = "0123456789abcdef";
-  FMT_API static constexpr const char signs[4] = {0, '-', '+', ' '};
-  FMT_API static constexpr const char left_padding_shifts[5] = {31, 31, 0, 1,
-                                                                0};
-  FMT_API static constexpr const char right_padding_shifts[5] = {0, 31, 0, 1,
-                                                                 0};
-  FMT_API static constexpr const unsigned prefixes[4] = {0, 0, 0x1000000u | '+',
-                                                         0x1000000u | ' '};
-};
-
-#ifdef FMT_SHARED
-// Required for -flto, -fivisibility=hidden and -shared to work
-extern template struct basic_data<void>;
-#endif
-
-#if __cplusplus < 201703L
-// DEPRECATED! These are here only for ABI compatiblity.
-template <typename T> constexpr const char basic_data<T>::digits[][2];
-template <typename T> constexpr const char basic_data<T>::hex_digits[];
-template <typename T> constexpr const char basic_data<T>::signs[];
-template <typename T> constexpr const char basic_data<T>::left_padding_shifts[];
-template <typename T>
-constexpr const char basic_data<T>::right_padding_shifts[];
-template <typename T> constexpr const unsigned basic_data<T>::prefixes[];
-#endif
-
-template <typename T>
-int format_float(char* buf, std::size_t size, const char* format, int precision,
-                 T value) {
-#ifdef FMT_FUZZ
-  if (precision > 100000)
-    throw std::runtime_error(
-        "fuzz mode - avoid large allocation inside snprintf");
-#endif
-  // Suppress the warning about nonliteral format string.
-  int (*snprintf_ptr)(char*, size_t, const char*, ...) = FMT_SNPRINTF;
-  return precision < 0 ? snprintf_ptr(buf, size, format, value)
-                       : snprintf_ptr(buf, size, format, precision, value);
-}
-
-template FMT_API dragonbox::decimal_fp<float> dragonbox::to_decimal(float x)
-    FMT_NOEXCEPT;
-template FMT_API dragonbox::decimal_fp<double> dragonbox::to_decimal(double x)
-    FMT_NOEXCEPT;
-}  // namespace detail
-
-// Workaround a bug in MSVC2013 that prevents instantiation of format_float.
-int (*instantiate_format_float)(double, int, detail::float_specs,
-                                detail::buffer<char>&) = detail::format_float;
+template FMT_API auto dragonbox::to_decimal(float x) noexcept
+    -> dragonbox::decimal_fp<float>;
+template FMT_API auto dragonbox::to_decimal(double x) noexcept
+    -> dragonbox::decimal_fp<double>;
 
 #ifndef FMT_STATIC_THOUSANDS_SEPARATOR
-template FMT_API detail::locale_ref::locale_ref(const std::locale& loc);
-template FMT_API std::locale detail::locale_ref::get<std::locale>() const;
+template FMT_API locale_ref::locale_ref(const std::locale& loc);
+template FMT_API auto locale_ref::get<std::locale>() const -> std::locale;
 #endif
 
 // Explicit instantiations for char.
 
-template FMT_API auto detail::thousands_sep_impl(locale_ref)
+template FMT_API auto thousands_sep_impl(locale_ref)
     -> thousands_sep_result<char>;
-template FMT_API char detail::decimal_point_impl(locale_ref);
+template FMT_API auto decimal_point_impl(locale_ref) -> char;
 
-template FMT_API void detail::buffer<char>::append(const char*, const char*);
+template FMT_API void buffer<char>::append(const char*, const char*);
 
 // DEPRECATED!
 // There is no correspondent extern template in format.h because of
 // incompatibility between clang and gcc (#2377).
-template FMT_API void detail::vformat_to(
-    detail::buffer<char>&, string_view,
-    basic_format_args<FMT_BUFFER_CONTEXT(char)>, detail::locale_ref);
-
-template FMT_API int detail::snprintf_float(double, int, detail::float_specs,
-                                            detail::buffer<char>&);
-template FMT_API int detail::snprintf_float(long double, int,
-                                            detail::float_specs,
-                                            detail::buffer<char>&);
-template FMT_API int detail::format_float(double, int, detail::float_specs,
-                                          detail::buffer<char>&);
-template FMT_API int detail::format_float(long double, int, detail::float_specs,
-                                          detail::buffer<char>&);
+template FMT_API void vformat_to(buffer<char>&, string_view,
+                                 basic_format_args<FMT_BUFFER_CONTEXT(char)>,
+                                 locale_ref);
 
 // Explicit instantiations for wchar_t.
 
-template FMT_API auto detail::thousands_sep_impl(locale_ref)
+template FMT_API auto thousands_sep_impl(locale_ref)
     -> thousands_sep_result<wchar_t>;
-template FMT_API wchar_t detail::decimal_point_impl(locale_ref);
+template FMT_API auto decimal_point_impl(locale_ref) -> wchar_t;
 
-template FMT_API void detail::buffer<wchar_t>::append(const wchar_t*,
-                                                      const wchar_t*);
-
-template struct detail::basic_data<void>;
+template FMT_API void buffer<wchar_t>::append(const wchar_t*, const wchar_t*);
 
+}  // namespace detail
 FMT_END_NAMESPACE
diff --git a/src/fmtlib_os.cpp b/src/fmtlib_os.cpp
index d227ce44ee..be9ea32964 100644
--- a/src/fmtlib_os.cpp
+++ b/src/fmtlib_os.cpp
@@ -36,9 +36,15 @@
 #    ifndef S_IRGRP
 #      define S_IRGRP 0
 #    endif
+#    ifndef S_IWGRP
+#      define S_IWGRP 0
+#    endif
 #    ifndef S_IROTH
 #      define S_IROTH 0
 #    endif
+#    ifndef S_IWOTH
+#      define S_IWOTH 0
+#    endif
 #  endif  // _WIN32
 #endif    // FMT_USE_FCNTL
 
@@ -46,10 +52,6 @@
 #  include <windows.h>
 #endif
 
-#ifdef fileno
-#  undef fileno
-#endif
-
 namespace {
 #ifdef _WIN32
 // Return type of read and write functions.
@@ -108,7 +110,7 @@ class system_message {
   unsigned long result_;
   wchar_t* message_;
 
-  static bool is_whitespace(wchar_t c) FMT_NOEXCEPT {
+  static bool is_whitespace(wchar_t c) noexcept {
     return c == L' ' || c == L'\n' || c == L'\r' || c == L'\t' || c == L'\0';
   }
 
@@ -127,15 +129,15 @@ class system_message {
     }
   }
   ~system_message() { LocalFree(message_); }
-  explicit operator bool() const FMT_NOEXCEPT { return result_ != 0; }
-  operator basic_string_view<wchar_t>() const FMT_NOEXCEPT {
+  explicit operator bool() const noexcept { return result_ != 0; }
+  operator basic_string_view<wchar_t>() const noexcept {
     return basic_string_view<wchar_t>(message_, result_);
   }
 };
 
 class utf8_system_category final : public std::error_category {
  public:
-  const char* name() const FMT_NOEXCEPT override { return "system"; }
+  const char* name() const noexcept override { return "system"; }
   std::string message(int error_code) const override {
     system_message msg(error_code);
     if (msg) {
@@ -150,7 +152,7 @@ class utf8_system_category final : public std::error_category {
 
 }  // namespace detail
 
-FMT_API const std::error_category& system_category() FMT_NOEXCEPT {
+FMT_API const std::error_category& system_category() noexcept {
   static const detail::utf8_system_category category;
   return category;
 }
@@ -162,13 +164,13 @@ std::system_error vwindows_error(int err_code, string_view format_str,
 }
 
 void detail::format_windows_error(detail::buffer<char>& out, int error_code,
-                                  const char* message) FMT_NOEXCEPT {
+                                  const char* message) noexcept {
   FMT_TRY {
     system_message msg(error_code);
     if (msg) {
       utf16_to_utf8 utf8_message;
       if (utf8_message.convert(msg) == ERROR_SUCCESS) {
-        format_to(buffer_appender<char>(out), "{}: {}", message, utf8_message);
+        fmt::format_to(buffer_appender<char>(out), "{}: {}", message, utf8_message);
         return;
       }
     }
@@ -177,12 +179,12 @@ void detail::format_windows_error(detail::buffer<char>& out, int error_code,
   format_error_code(out, error_code, message);
 }
 
-void report_windows_error(int error_code, const char* message) FMT_NOEXCEPT {
+void report_windows_error(int error_code, const char* message) noexcept {
   report_error(detail::format_windows_error, error_code, message);
 }
 #endif  // _WIN32
 
-buffered_file::~buffered_file() FMT_NOEXCEPT {
+buffered_file::~buffered_file() noexcept {
   if (file_ && FMT_SYSTEM(fclose(file_)) != 0)
     report_system_error(errno, "cannot close file");
 }
@@ -201,11 +203,8 @@ void buffered_file::close() {
   if (result != 0) FMT_THROW(system_error(errno, "cannot close file"));
 }
 
-// A macro used to prevent expansion of fileno on broken versions of MinGW.
-#define FMT_ARGS
-
-int buffered_file::fileno() const {
-  int fd = FMT_POSIX_CALL(fileno FMT_ARGS(file_));
+int buffered_file::descriptor() const {
+  int fd = FMT_POSIX_CALL(fileno(file_));
   if (fd == -1) FMT_THROW(system_error(errno, "cannot get file descriptor"));
   return fd;
 }
@@ -215,7 +214,8 @@ file::file(cstring_view path, int oflag) {
 #  ifdef _WIN32
   using mode_t = int;
 #  endif
-  mode_t mode = S_IRUSR | S_IWUSR | S_IRGRP | S_IROTH;
+  constexpr mode_t mode =
+      S_IRUSR | S_IWUSR | S_IRGRP | S_IWGRP | S_IROTH | S_IWOTH;
 #  if defined(_WIN32) && !defined(__MINGW32__)
   fd_ = -1;
   FMT_POSIX_CALL(sopen_s(&fd_, path.c_str(), oflag, _SH_DENYNO, mode));
@@ -226,7 +226,7 @@ file::file(cstring_view path, int oflag) {
     FMT_THROW(system_error(errno, "cannot open file {}", path.c_str()));
 }
 
-file::~file() FMT_NOEXCEPT {
+file::~file() noexcept {
   // Don't retry close in case of EINTR!
   // See http://linux.derkeiler.com/Mailing-Lists/Kernel/2005-09/3000.html
   if (fd_ != -1 && FMT_POSIX_CALL(close(fd_)) != 0)
@@ -300,7 +300,7 @@ void file::dup2(int fd) {
   }
 }
 
-void file::dup2(int fd, std::error_code& ec) FMT_NOEXCEPT {
+void file::dup2(int fd, std::error_code& ec) noexcept {
   int result = 0;
   FMT_RETRY(result, FMT_POSIX_CALL(dup2(fd_, fd)));
   if (result == -1) ec = std::error_code(errno, std::generic_category());

From 047df9aa9eeb706eea72c03aef79b5c6992ea225 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 31 Mar 2023 09:52:58 -0400
Subject: [PATCH 349/488] mark as maintenance branch version

---
 src/version.h           | 2 +-
 unittest/CMakeLists.txt | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/version.h b/src/version.h
index 7b33f70527..5183e869fe 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1,2 +1,2 @@
 #define LAMMPS_VERSION "23 Jun 2022"
-#define LAMMPS_UPDATE "Update 3"
+#define LAMMPS_UPDATE "Update 3 - Maintenance"
diff --git a/unittest/CMakeLists.txt b/unittest/CMakeLists.txt
index 9819a53e10..dd87e5b408 100644
--- a/unittest/CMakeLists.txt
+++ b/unittest/CMakeLists.txt
@@ -46,7 +46,7 @@ add_test(NAME RunLammps
          COMMAND $<TARGET_FILE:lmp> -log none -echo none -in in.empty)
 set_tests_properties(RunLammps PROPERTIES
         ENVIRONMENT "TSAN_OPTIONS=ignore_noninstrumented_modules=1;HWLOC_HIDE_ERRORS=2"
-        PASS_REGULAR_EXPRESSION "LAMMPS \\([0-9]+ [A-Za-z]+ 2[0-9][0-9][0-9]( - Update [0-9]+)?\\)")
+        PASS_REGULAR_EXPRESSION "LAMMPS \\([0-9]+ [A-Za-z]+ 2[0-9][0-9][0-9]( - Update [0-9]+)?( - Development)?( - Maintenance)?\\)")
 
 # check if the compiled executable will print the help message
 add_test(NAME HelpMessage

From 212b86405251bbdcc593a27cb0aec4ebc19b0374 Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Sat, 8 Apr 2023 11:19:07 -0600
Subject: [PATCH 350/488] Add all SNAP computations and 4D view Kokkos memory
 allocator

---
 src/KOKKOS/compute_sna_grid_kokkos.cpp    |  56 ++
 src/KOKKOS/compute_sna_grid_kokkos.h      | 259 +++++++-
 src/KOKKOS/compute_sna_grid_kokkos_impl.h | 765 +++++++++++++++++++++-
 src/KOKKOS/memory_kokkos.h                |  50 ++
 src/ML-SNAP/compute_grid.cpp              |   4 +-
 src/ML-SNAP/compute_sna_grid.cpp          |  29 +-
 src/ML-SNAP/compute_sna_grid.h            |  12 +-
 7 files changed, 1118 insertions(+), 57 deletions(-)

diff --git a/src/KOKKOS/compute_sna_grid_kokkos.cpp b/src/KOKKOS/compute_sna_grid_kokkos.cpp
index 197234cf1d..8a05ba7901 100644
--- a/src/KOKKOS/compute_sna_grid_kokkos.cpp
+++ b/src/KOKKOS/compute_sna_grid_kokkos.cpp
@@ -23,3 +23,59 @@ template class ComputeSNAGridKokkosHost<LMPHostType>;
 #endif
 
 }
+
+
+
+
+// The following chunk will compile but we're gonna try a wrapper approach like pair snap.
+/*
+#include "compute_sna_grid_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "comm.h"
+#include "error.h"
+#include "memory_kokkos.h"
+#include "modify.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "neighbor_kokkos.h"
+#include "sna_kokkos.h"
+#include "update.h"
+
+using namespace LAMMPS_NS;
+
+// ----------------------------------------------------------------------
+
+template<class DeviceType>
+ComputeSNAGridKokkos<DeviceType>::ComputeSNAGridKokkos(LAMMPS *lmp, int narg, char **arg) :
+  ComputeSNAGrid(lmp, narg, arg)
+{
+
+  printf("^^^ inside ComputeSNAGridKokkos constructor\n");
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = EMPTY_MASK;
+  datamask_modify = EMPTY_MASK;
+
+}
+
+// ----------------------------------------------------------------------
+
+template<class DeviceType>
+ComputeSNAGridKokkos<DeviceType>::~ComputeSNAGridKokkos()
+{
+  if (copymode) return;
+
+
+}
+
+namespace LAMMPS_NS {
+template class ComputeSNAGridKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class ComputeSNAGridKokkos<LMPHostType>;
+#endif
+}
+*/
+
diff --git a/src/KOKKOS/compute_sna_grid_kokkos.h b/src/KOKKOS/compute_sna_grid_kokkos.h
index 9ab23f5bd2..b461f755b8 100644
--- a/src/KOKKOS/compute_sna_grid_kokkos.h
+++ b/src/KOKKOS/compute_sna_grid_kokkos.h
@@ -29,42 +29,233 @@ ComputeStyle(sna/grid/kk/host,ComputeSNAGridKokkosDevice<LMPHostType>);
 
 #include "compute_sna_grid.h"
 #include "kokkos_type.h"
+//#include "pair_snap.h"
+//#include "kokkos_type.h"
 //#include "neigh_list_kokkos.h"
 #include "sna_kokkos.h"
 //#include "pair_kokkos.h"
 
 namespace LAMMPS_NS {
 
+// Routines for both the CPU and GPU backend
+//template<int NEIGHFLAG, int EVFLAG>
+//struct TagPairSNAPComputeForce{};
+
+
+// GPU backend only
+/*
+struct TagPairSNAPComputeNeigh{};
+struct TagPairSNAPComputeCayleyKlein{};
+struct TagPairSNAPPreUi{};
+struct TagPairSNAPComputeUiSmall{}; // more parallelism, more divergence
+struct TagPairSNAPComputeUiLarge{}; // less parallelism, no divergence
+struct TagPairSNAPTransformUi{}; // re-order ulisttot from SoA to AoSoA, zero ylist
+struct TagPairSNAPComputeZi{};
+struct TagPairSNAPBeta{};
+struct TagPairSNAPComputeBi{};
+struct TagPairSNAPTransformBi{}; // re-order blist from AoSoA to AoS
+struct TagPairSNAPComputeYi{};
+struct TagPairSNAPComputeYiWithZlist{};
+template<int dir>
+struct TagPairSNAPComputeFusedDeidrjSmall{}; // more parallelism, more divergence
+template<int dir>
+struct TagPairSNAPComputeFusedDeidrjLarge{}; // less parallelism, no divergence
+*/
+//struct TagPairSNAPPreUi{};
+struct TagCSNAGridComputeNeigh{};
+struct TagCSNAGridComputeCayleyKlein{};
+struct TagCSNAGridPreUi{};
+struct TagCSNAGridComputeUiSmall{}; // more parallelism, more divergence
+struct TagCSNAGridComputeUiLarge{}; // less parallelism, no divergence
+struct TagCSNAGridTransformUi{}; // re-order ulisttot from SoA to AoSoA, zero ylist
+struct TagCSNAGridComputeZi{};
+struct TagCSNAGridComputeBi{};
+
+struct TagComputeSNAGridLoop{};
+struct TagComputeSNAGrid3D{};
+//struct TagCSNAGridTeam{};
+
+// CPU backend only
+/*
+struct TagPairSNAPComputeNeighCPU{};
+struct TagPairSNAPPreUiCPU{};
+struct TagPairSNAPComputeUiCPU{};
+struct TagPairSNAPTransformUiCPU{};
+struct TagPairSNAPComputeZiCPU{};
+struct TagPairSNAPBetaCPU{};
+struct TagPairSNAPComputeBiCPU{};
+struct TagPairSNAPZeroYiCPU{};
+struct TagPairSNAPComputeYiCPU{};
+struct TagPairSNAPComputeDuidrjCPU{};
+struct TagPairSNAPComputeDeidrjCPU{};
+*/
+struct TagComputeSNAGridLoopCPU{};
+
+//template<class DeviceType>
 template<class DeviceType, typename real_type_, int vector_length_>
 class ComputeSNAGridKokkos : public ComputeSNAGrid {
  public:
-  //enum {EnabledNeighFlags=FULL|HALF|HALFTHREAD};
-  //enum {COUL_FLAG=0};
   typedef DeviceType device_type;
   typedef ArrayTypes<DeviceType> AT;
-  typedef EV_FLOAT value_type;
 
   static constexpr int vector_length = vector_length_;
   using real_type = real_type_;
-  //using complex = SNAComplex<real_type>;
+  using complex = SNAComplex<real_type>;
+
+  // Static team/tile sizes for device offload
+
+#ifdef KOKKOS_ENABLE_HIP
+  static constexpr int team_size_compute_neigh = 2;
+  static constexpr int tile_size_compute_ck = 2;
+  static constexpr int tile_size_pre_ui = 2;
+  static constexpr int team_size_compute_ui = 2;
+  static constexpr int tile_size_transform_ui = 2;
+  static constexpr int tile_size_compute_zi = 2;
+  static constexpr int tile_size_compute_bi = 2;
+  static constexpr int tile_size_transform_bi = 2;
+  static constexpr int tile_size_compute_yi = 2;
+  static constexpr int team_size_compute_fused_deidrj = 2;
+#else
+  static constexpr int team_size_compute_neigh = 4;
+  static constexpr int tile_size_compute_ck = 4;
+  static constexpr int tile_size_pre_ui = 4;
+  static constexpr int team_size_compute_ui = sizeof(real_type) == 4 ? 8 : 4;
+  static constexpr int tile_size_transform_ui = 4;
+  static constexpr int tile_size_compute_zi = 8;
+  static constexpr int tile_size_compute_bi = 4;
+  static constexpr int tile_size_transform_bi = 4;
+  static constexpr int tile_size_compute_yi = 8;
+  static constexpr int team_size_compute_fused_deidrj = sizeof(real_type) == 4 ? 4 : 2;
+#endif
+
+  // Custom MDRangePolicy, Rank3, to reduce verbosity of kernel launches
+  // This hides the Kokkos::IndexType<int> and Kokkos::Rank<3...>
+  // and reduces the verbosity of the LaunchBound by hiding the explicit
+  // multiplication by vector_length
+  template <class Device, int num_tiles, class TagComputeSNAP>
+  using Snap3DRangePolicy = typename Kokkos::MDRangePolicy<Device, Kokkos::IndexType<int>, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, Kokkos::LaunchBounds<vector_length * num_tiles>, TagComputeSNAP>;
+
+  // MDRangePolicy for the 3D grid loop:
+  template <class Device, class TagComputeSNAP>
+  using CSNAGrid3DPolicy = typename Kokkos::MDRangePolicy<Device, Kokkos::IndexType<int>, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>>;
+
+  // Testing out team policies
+  template <class Device, int num_teams,  class TagComputeSNAP>
+  using CSNAGridTeamPolicy = typename Kokkos::TeamPolicy<Device, Kokkos::LaunchBounds<vector_length * num_teams>, TagComputeSNAP>;
+  //using CSNAGridTeamPolicy = typename Kokkos::TeamPolicy<Device, Kokkos::IndexType<int>, Kokkos::IndexType<int>, Kokkos::IndexType<int>, TagComputeSNAP>;
+  //using team_member = typename team_policy::member_type;
+
+  // Custom SnapAoSoATeamPolicy to reduce the verbosity of kernel launches
+  // This hides the LaunchBounds abstraction by hiding the explicit
+  // multiplication by vector length
+  template <class Device, int num_teams, class TagComputeSNAP>
+  using SnapAoSoATeamPolicy = typename Kokkos::TeamPolicy<Device, Kokkos::LaunchBounds<vector_length * num_teams>, TagComputeSNAP>;
 
   ComputeSNAGridKokkos(class LAMMPS *, int, char **);
   ~ComputeSNAGridKokkos() override;
 
   void init() override;
-  //void compute_array(int, int) override;
-  //double memory_usage() override;
-  
+  void setup() override;
+  void compute_array() override;
+
+  // Utility functions for teams
+
+  template<class TagStyle>
+  void check_team_size_for(int, int&);
+
+  template<class TagStyle>
+  void check_team_size_reduce(int, int&);
+
+  // operator function for example team policy
+  //KOKKOS_INLINE_FUNCTION
+  //void operator() (TagCSNAGridTeam, const typename Kokkos::TeamPolicy<DeviceType, TagCSNAGridTeam>::member_type& team) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (TagComputeSNAGridLoop, const int& ) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (TagComputeSNAGridLoopCPU, const int&) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (TagCSNAGridComputeNeigh,const typename Kokkos::TeamPolicy<DeviceType, TagCSNAGridComputeNeigh>::member_type& team) const;
+
+  // 3D case - used by parallel_for
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagComputeSNAGrid3D, const int& iz, const int& iy, const int& ix) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (TagCSNAGridComputeCayleyKlein, const int iatom_mod, const int jnbor, const int iatom_div) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (TagCSNAGridPreUi,const int iatom_mod, const int j, const int iatom_div) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (TagCSNAGridComputeUiSmall,const typename Kokkos::TeamPolicy<DeviceType, TagCSNAGridComputeUiSmall>::member_type& team) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (TagCSNAGridComputeUiLarge,const typename Kokkos::TeamPolicy<DeviceType, TagCSNAGridComputeUiLarge>::member_type& team) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (TagCSNAGridTransformUi,const int iatom_mod, const int j, const int iatom_div) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (TagCSNAGridComputeZi,const int iatom_mod, const int idxz, const int iatom_div) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (TagCSNAGridComputeBi,const int iatom_mod, const int idxb, const int iatom_div) const;
+
  protected:
+
   SNAKokkos<DeviceType, real_type, vector_length> snaKK;
 
+  int chunk_size, chunk_offset;
+  int host_flag;
+  int ntotal;
+  int total_range; // total number of loop iterations in grid
+  int zlen; //= nzhi-nzlo+1;
+  int ylen; //= nyhi-nylo+1;
+  int xlen; //= nxhi-nxlo+1;
 
-  using KKDeviceType = typename KKDevice<DeviceType>::value;
+  double cutsq_tmp; // temporary cutsq until we get a view
+
+  Kokkos::View<real_type*, DeviceType> d_radelem;              // element radii
+  Kokkos::View<real_type*, DeviceType> d_wjelem;               // elements weights
+  //Kokkos::View<real_type**, Kokkos::LayoutRight, DeviceType> d_coeffelem;           // element bispectrum coefficients
+  Kokkos::View<real_type*, DeviceType> d_sinnerelem;           // element inner cutoff midpoint
+  Kokkos::View<real_type*, DeviceType> d_dinnerelem;           // element inner cutoff half-width
+  Kokkos::View<T_INT*, DeviceType> d_ninside;                // ninside for all atoms in list
+  Kokkos::View<T_INT*, DeviceType> d_map;                    // mapping from atom types to elements
+
+  typedef Kokkos::DualView<F_FLOAT**, DeviceType> tdual_fparams;
+  tdual_fparams k_cutsq;
+  typedef Kokkos::View<const F_FLOAT**, DeviceType,
+      Kokkos::MemoryTraits<Kokkos::RandomAccess> > t_fparams_rnd;
+  t_fparams_rnd rnd_cutsq;
+
+  typename AT::t_x_array_randomread x;
+  typename AT::t_int_1d_randomread type;
+  DAT::tdual_float_2d k_grid;
+  DAT::tdual_float_2d k_gridall;
+  typename AT::t_float_2d d_grid;
+  typename AT::t_float_2d d_gridall;
+
+  //DAT::tdual_float_4d k_gridlocal;
+  //typedef Kokkos::DualView<real_type****, Kokkos::LayoutLeft, DeviceType> t_gridlocal_4d;
+  //typedef Kokkos::View<real_type****, DeviceType> t_4d;
+  typedef Kokkos::DualView<LMP_FLOAT****, LMPDeviceType> tdual_float_4d;
+  tdual_float_4d k_gridlocal;
+  tdual_float_4d d_gridlocal; 
+
+
+  // Utility routine which wraps computing per-team scratch size requirements for
+  // ComputeNeigh, ComputeUi, and ComputeFusedDeidrj
+  template <typename scratch_type>
+  int scratch_size_helper(int values_per_team);
 
 };
 
 // These wrapper classes exist to make the compute style factory happy/avoid having
-// to extend the compute style factory to support Compute classes w/an arbitrary number
+// to extend the compute  style factory to support Compute classes w/an arbitrary number
 // of extra template parameters
 
 template <class DeviceType>
@@ -76,10 +267,9 @@ class ComputeSNAGridKokkosDevice : public ComputeSNAGridKokkos<DeviceType, SNAP_
  public:
 
   ComputeSNAGridKokkosDevice(class LAMMPS *, int, char **);
-  //ComputeSNAGridKokkosDevice(class LAMMPS *);
 
   void init() override;
-  //double memory_usage() override;
+  void compute_array() override;
 
 };
 
@@ -93,10 +283,9 @@ class ComputeSNAGridKokkosHost : public ComputeSNAGridKokkos<DeviceType, SNAP_KO
  public:
 
   ComputeSNAGridKokkosHost(class LAMMPS *, int, char **);
-  //ComputeSNAGridKokkosHost(class LAMMPS *);
 
-  void init();
-  //double memory_usage();
+  void init() override;
+  void compute_array() override;
 
 };
 #endif
@@ -105,3 +294,45 @@ class ComputeSNAGridKokkosHost : public ComputeSNAGridKokkos<DeviceType, SNAP_KO
 
 #endif
 #endif
+
+// The following will compile with the chunk in cpp file but we're gonna try wrapper like pair snap.
+/*
+#ifdef COMPUTE_CLASS
+// clang-format off
+ComputeStyle(sna/grid/kk,ComputeSNAGridKokkos<LMPDeviceType>);
+ComputeStyle(sna/grid/kk/device,ComputeSNAGridKokkos<LMPDeviceType>);
+ComputeStyle(sna/grid/kk/host,ComputeSNAGridKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_COMPUTE_SNA_GRID_KOKKOS_H
+#define LMP_COMPUTE_SNA_GRID_KOKKOS_H
+
+#include "compute_sna_grid.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+//template<int CSTYLE, int NCOL>
+//struct TagComputeCoordAtom{};
+
+template<class DeviceType>
+class ComputeSNAGridKokkos : public ComputeSNAGrid {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+
+  ComputeSNAGridKokkos(class LAMMPS *, int, char **);
+  ~ComputeSNAGridKokkos() override;
+
+ private:
+
+};
+
+}
+
+#endif
+#endif
+*/
+
diff --git a/src/KOKKOS/compute_sna_grid_kokkos_impl.h b/src/KOKKOS/compute_sna_grid_kokkos_impl.h
index e958fcdb45..b0cf30d070 100644
--- a/src/KOKKOS/compute_sna_grid_kokkos_impl.h
+++ b/src/KOKKOS/compute_sna_grid_kokkos_impl.h
@@ -3,12 +3,10 @@
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
    LAMMPS development team: developers@lammps.org
-
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
    certain rights in this software.  This software is distributed under
    the GNU General Public License.
-
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
@@ -18,17 +16,20 @@
 ------------------------------------------------------------------------- */
 
 #include "compute_sna_grid_kokkos.h"
+#include "pair_snap_kokkos.h"
 
 #include "atom_kokkos.h"
 #include "atom_masks.h"
 #include "comm.h"
 #include "error.h"
-#include "force.h"
-#include "kokkos.h"
 #include "memory_kokkos.h"
-#include "neighbor_kokkos.h"
+#include "modify.h"
+#include "neigh_list.h"
 #include "neigh_request.h"
+#include "neighbor_kokkos.h"
+//#include "sna_kokkos.h"
 #include "sna.h"
+#include "update.h"
 
 #include <cmath>
 #include <cstdlib>
@@ -39,69 +40,757 @@
 
 namespace LAMMPS_NS {
 
-/* ---------------------------------------------------------------------- */
+// Constructor
 
 template<class DeviceType, typename real_type, int vector_length>
-ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::ComputeSNAGridKokkos(LAMMPS *lmp, int narg, char **arg) : ComputeSNAGrid (lmp, narg, arg)
+ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::ComputeSNAGridKokkos(LAMMPS *lmp, int narg, char **arg) : ComputeSNAGrid(lmp, narg, arg)
 {
   //respa_enable = 0;
 
   kokkosable = 1;
   atomKK = (AtomKokkos *) atom;
   execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
-  //datamask_read = EMPTY_MASK;
-  //datamask_modify = EMPTY_MASK;
+  datamask_read = EMPTY_MASK;
+  datamask_modify = EMPTY_MASK;
 
-  //host_flag = (execution_space == Host);
+  k_cutsq = tdual_fparams("ComputeSNAGridKokkos::cutsq",atom->ntypes+1,atom->ntypes+1);
+  auto d_cutsq = k_cutsq.template view<DeviceType>();
+  rnd_cutsq = d_cutsq;
+
+  host_flag = (execution_space == Host);
+
+  // ComputeSNAGrid constructor allocates `map` so let's do same here.
+  // actually, let's move this down to init
+  //int n = atom->ntypes;
+  //printf("^^^ realloc d_map\n");
+  //MemKK::realloc_kokkos(d_map,"ComputeSNAGridKokkos::map",n+1);
+  
+
+  printf("^^^^^ cutsq: %f\n", cutsq[1][1]);
+
+  cutsq_tmp = cutsq[1][1];
+
+  //memoryKK->create_kokkos(k_gridlocal,
+  //printf("^^^^^ gridlocal: %f\n", gridlocal[0][0][0][0]); 
 }
 
-/* ---------------------------------------------------------------------- */
+// Destructor
 
 template<class DeviceType, typename real_type, int vector_length>
 ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::~ComputeSNAGridKokkos()
 {
   if (copymode) return;
 
+  //memoryKK->destroy_kokkos(k_eatom,eatom);
+  //memoryKK->destroy_kokkos(k_vatom,vatom);
+  printf("^^^ Finish ComputeSNAGridKokkos destructor\n");
 }
 
-/* ---------------------------------------------------------------------- */
+// Init
 
 template<class DeviceType, typename real_type, int vector_length>
 void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::init()
 {
+  printf("^^^ Begin ComputeSNAGridKokkos init()\n");
+  // The part of pair_snap_kokkos_impl.h that allocates snap params is coeff(), and it 
+  // calls the original coeff function. So let's do that here: 
+
+  ComputeSNAGrid::init();
+
+  // Set up element lists
+  printf("^^^ Begin kokkos reallocs\n");
+  MemKK::realloc_kokkos(d_radelem,"ComputeSNAGridKokkos::radelem",nelements);
+  MemKK::realloc_kokkos(d_wjelem,"pair:wjelem",nelements);
+  // pair snap kokkos uses `ncoeffall` in the following, inherits from original.
+  //MemKK::realloc_kokkos(d_coeffelem,"pair:coeffelem",nelements,ncoeff);
+  MemKK::realloc_kokkos(d_sinnerelem,"pair:sinnerelem",nelements);
+  MemKK::realloc_kokkos(d_dinnerelem,"pair:dinnerelem",nelements);
+  int n = atom->ntypes;
+  //printf("^^^ realloc d_map\n");
+  printf("^^^ n: %d\n", n);
+  MemKK::realloc_kokkos(d_map,"ComputeSNAGridKokkos::map",n+1);
+
+  printf("^^^ begin mirrow view creation\n");
+  auto h_radelem = Kokkos::create_mirror_view(d_radelem);
+  auto h_wjelem = Kokkos::create_mirror_view(d_wjelem);
+  //auto h_coeffelem = Kokkos::create_mirror_view(d_coeffelem);
+  auto h_sinnerelem = Kokkos::create_mirror_view(d_sinnerelem);
+  auto h_dinnerelem = Kokkos::create_mirror_view(d_dinnerelem);
+  auto h_map = Kokkos::create_mirror_view(d_map);
+
+  printf("^^^ begin loop over elements, nelements = %d\n", nelements);
+  for (int ielem = 0; ielem < nelements; ielem++) {
+    printf("^^^^^ ielem %d\n", ielem);
+    h_radelem(ielem) = radelem[ielem];
+    printf("^^^^^ 1\n");
+    h_wjelem(ielem) = wjelem[ielem];
+    printf("^^^^^ 2\n");
+    if (switchinnerflag){
+      h_sinnerelem(ielem) = sinnerelem[ielem];
+      h_dinnerelem(ielem) = dinnerelem[ielem];
+    }
+    // pair snap kokkos uses `ncoeffall` in the following.
+    //for (int jcoeff = 0; jcoeff < ncoeff; jcoeff++) {
+    //  h_coeffelem(ielem,jcoeff) = coeffelem[ielem][jcoeff];
+    //}
+  }
+
+  printf("^^^ begin loop over map\n");
+  // NOTE: At this point it's becoming obvious that compute sna grid is not like pair snap, where 
+  // some things like `map` get allocated regardless of chem flag.
+  if (chemflag){ 
+    for (int i = 1; i <= atom->ntypes; i++) {
+      h_map(i) = map[i];
+      printf("%d\n", map[i]);
+    }
+  }
+
+  Kokkos::deep_copy(d_radelem,h_radelem);
+  Kokkos::deep_copy(d_wjelem,h_wjelem);
+  if (switchinnerflag){
+    Kokkos::deep_copy(d_sinnerelem,h_sinnerelem);
+    Kokkos::deep_copy(d_dinnerelem,h_dinnerelem);
+  }
+  if (chemflag){
+    Kokkos::deep_copy(d_map,h_map);
+  }
+
+  snaKK = SNAKokkos<DeviceType, real_type, vector_length>(rfac0,twojmax,
+    rmin0,switchflag,bzeroflag,chemflag,bnormflag,wselfallflag,nelements,switchinnerflag);
+  snaKK.grow_rij(0,0);
+  snaKK.init();
 
-  printf("^^^ inside ComputeSNAGridKokkos init\n");
-  // from pair_snap_kokkos_impl.h :
-  /*
   if (host_flag) {
-    if (lmp->kokkos->nthreads > 1)
-      error->all(FLERR,"Pair style snap/kk can currently only run on a single "
-                         "CPU thread");
 
-    PairSNAP::init_style();
+    // The following lmp->kokkos will compile error with pointer to incomplete class type not allowed.
+    //if (lmp->kokkos->nthreads > 1)
+    //  error->all(FLERR,"Compute style sna/grid/kk can currently only run on a single "
+    //                     "CPU thread");
+
+    ComputeSNAGrid::init();
     return;
   }
 
-  if (force->newton_pair == 0)
-    error->all(FLERR,"Pair style SNAP requires newton pair on");
+  printf("^^^ Finished ComputeSNAGridKokkos init\n");
 
-  // neighbor list request for KOKKOS
-
-  neighflag = lmp->kokkos->neighflag;
-
-  auto request = neighbor->add_request(this, NeighConst::REQ_FULL);
-  request->set_kokkos_host(std::is_same<DeviceType,LMPHostType>::value &&
-                           !std::is_same<DeviceType,LMPDeviceType>::value);
-  request->set_kokkos_device(std::is_same<DeviceType,LMPDeviceType>::value);
-  if (neighflag == FULL)
-    error->all(FLERR,"Must use half neighbor list style with pair snap/kk");
-  */
 }
 
+// Setup
+
+template<class DeviceType, typename real_type, int vector_length>
+void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::setup()
+{
+  // Do not call ComputeGrid::setup(), we don't wanna allocate the grid array there.
+  // Instead, call ComputeGrid::set_grid_global and set_grid_local to set the n indices.
+  //ComputeGrid::setup();
+  printf("^^^^^ SETUP!\n");
+  //printf("^^^^^ gridlocal: %f\n", gridlocal[0][0][0][0]);
+  ComputeGrid::set_grid_global();
+  ComputeGrid::set_grid_local();
+  
+  // allocate arrays
+
+  memoryKK->create_kokkos(k_grid,grid, size_array_rows, size_array_cols, "grid:grid");
+  memoryKK->create_kokkos(k_gridall, gridall, size_array_rows, size_array_cols, "grid:gridall");
+  if (nxlo <= nxhi && nylo <= nyhi && nzlo <= nzhi) {
+    gridlocal_allocated = 1;
+    memoryKK->create4d_offset_kokkos(k_gridlocal, gridlocal, size_array_cols, nzlo, nzhi, nylo, 
+                                     nyhi, nxlo, nxhi, "grid:gridlocal");
+  }
+  array = gridall;
+}
+
+// Compute
+
+template<class DeviceType, typename real_type, int vector_length>
+void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::compute_array()
+{
+  printf("^^^ Begin ComputeSNAGridKokkos compute_array()\n");
+
+  if (DeviceType::in_parallel()) {
+    printf("^^^ compute_array() is a host function\n");
+  } else {
+    printf("^^^ compute_array() is not a host function\n");
+  }
+
+  if (host_flag) {
+    /*
+    atomKK->sync(Host,X_MASK|F_MASK|TYPE_MASK);
+    PairSNAP::compute(eflag_in,vflag_in);
+    atomKK->modified(Host,F_MASK);
+    */
+    return;
+  }
+
+  copymode = 1;
+
+  zlen = nzhi-nzlo+1;
+  ylen = nyhi-nylo+1;
+  xlen = nxhi-nxlo+1;
+  printf("^^^ nzlo nzhi nylo nyhi nxlo nxhi: %d %d %d %d %d %d\n", nzlo, nzhi, nylo, nyhi, nxlo, nxhi);
+  total_range = (nzhi-nzlo+1)*(nyhi-nylo+1)*(nxhi-nxlo+1);
+
+  atomKK->sync(execution_space,X_MASK|F_MASK|TYPE_MASK);
+  x = atomKK->k_x.view<DeviceType>();
+  // This will error because trying to access host view on the device:
+  //printf("x(0,0): %f\n", x(0,0));
+  type = atomKK->k_type.view<DeviceType>();
+  k_cutsq.template sync<DeviceType>();
+
+
+  MemKK::realloc_kokkos(d_ninside,"PairSNAPKokkos:ninside",total_range);
+
+  //printf("^^^ nzlo nzhi nylo nyhi nxlo nxhi: %d %d %d %d %d %d\n", nzlo, nzhi, nylo, nyhi, nxlo, nxhi);
+  
+  // Pair snap/kk uses grow_ij with some max number of neighs but compute sna/grid uses total 
+  // number of atoms.
+  
+  //const int ntotal = atomKK->nlocal + atomKK->nghost;
+  ntotal = atomKK->nlocal + atomKK->nghost;
+  //printf("^^^ ntotal:  %d\n", ntotal);
+
+  // ensure rij, inside, and typej are of size jnum
+  // snaKK.grow_rij(int, int) requires 2 args where one is a chunksize.
+
+  chunk_size = MIN(chunksize, total_range); // "chunksize" variable is set by user
+  //printf("^^^ chunk_size: %d\n", chunk_size);
+  snaKK.grow_rij(chunk_size, ntotal);
+
+  // Launch 3 teams of the maximum number of threads per team
+  //const int team_size_max = team_policy(3, 1).team_size_max(
+  //    TagCSNAGridTeamPolicy, Kokkos::ParallelForTag());
+  //typename Kokkos::TeamPolicy<DeviceType, TagCSNAGridTeamPolicy> team_policy_test(3,1);
+
+  // Using custom policy:
+  /* 
+  CSNAGridTeamPolicy<DeviceType, team_size_compute_neigh ,TagCSNAGridTeam> team_policy(chunk_size,team_size_compute_neigh,vector_length);
+  //team_policy = team_policy.set_scratch_size(0, Kokkos::PerTeam(scratch_size));
+  Kokkos::parallel_for("TeamPolicy",team_policy,*this);
+  */
+
+
+  chunk_size = total_range; 
+  printf("%d %d %d\n", chunk_size, team_size_compute_neigh, vector_length);
+  // team_size_compute_neigh is defined in `pair_snap_kokkos.h`
+
+
+  // Pre-compute ceil(chunk_size / vector_length) for code cleanliness
+  const int chunk_size_div = (chunk_size + vector_length - 1) / vector_length;
+
+  //ComputeNeigh 
+  {
+    int scratch_size = scratch_size_helper<int>(team_size_compute_neigh * ntotal);
+
+    SnapAoSoATeamPolicy<DeviceType, team_size_compute_neigh, TagCSNAGridComputeNeigh> 
+      policy_neigh(chunk_size, team_size_compute_neigh, vector_length);
+    policy_neigh = policy_neigh.set_scratch_size(0, Kokkos::PerTeam(scratch_size));
+    Kokkos::parallel_for("ComputeNeigh",policy_neigh,*this);
+  }
+
+  //ComputeCayleyKlein
+  {
+    // tile_size_compute_ck is defined in `compute_sna_grid_kokkos.h`
+    Snap3DRangePolicy<DeviceType, tile_size_compute_ck, TagCSNAGridComputeCayleyKlein>
+      policy_compute_ck({0,0,0}, {vector_length, ntotal, chunk_size_div}, {vector_length, tile_size_compute_ck, 1});
+    Kokkos::parallel_for("ComputeCayleyKlein", policy_compute_ck, *this);
+  }
+
+  //PreUi
+  {
+    // tile_size_pre_ui is defined in `compute_sna_grid_kokkos.h`
+    Snap3DRangePolicy<DeviceType, tile_size_pre_ui, TagCSNAGridPreUi>
+      policy_preui({0,0,0},{vector_length,twojmax+1,chunk_size_div},{vector_length,tile_size_pre_ui,1});
+    Kokkos::parallel_for("PreUi",policy_preui,*this);
+  }
+
+  // ComputeUi w/ vector parallelism, shared memory, direct atomicAdd into ulisttot
+  {
+    // team_size_compute_ui is defined in `compute_sna_grid_kokkos.h`
+    // scratch size: 32 atoms * (twojmax+1) cached values, no double buffer
+    const int tile_size = vector_length * (twojmax + 1);
+    const int scratch_size = scratch_size_helper<complex>(team_size_compute_ui * tile_size);
+
+    if (chunk_size < parallel_thresh)
+    {
+      // Version with parallelism over j_bend
+
+      // total number of teams needed: (natoms / 32) * (ntotal) * ("bend" locations)
+      const int n_teams = chunk_size_div * ntotal * (twojmax + 1);
+      const int n_teams_div = (n_teams + team_size_compute_ui - 1) / team_size_compute_ui;
+
+      SnapAoSoATeamPolicy<DeviceType, team_size_compute_ui, TagCSNAGridComputeUiSmall>
+        policy_ui(n_teams_div, team_size_compute_ui, vector_length);
+      policy_ui = policy_ui.set_scratch_size(0, Kokkos::PerTeam(scratch_size));
+      Kokkos::parallel_for("ComputeUiSmall", policy_ui, *this);
+    } else {
+      // Version w/out parallelism  over j_bend
+
+      // total number of teams needed: (natoms / 32) * (ntotal)
+      const int n_teams = chunk_size_div * ntotal;
+      const int n_teams_div = (n_teams + team_size_compute_ui - 1) / team_size_compute_ui;
+
+      SnapAoSoATeamPolicy<DeviceType, team_size_compute_ui, TagCSNAGridComputeUiLarge>
+        policy_ui(n_teams_div, team_size_compute_ui, vector_length);
+      policy_ui = policy_ui.set_scratch_size(0, Kokkos::PerTeam(scratch_size));
+      Kokkos::parallel_for("ComputeUiLarge", policy_ui, *this);
+    }
+  }
+
+  //TransformUi: un-"fold" ulisttot, zero ylist
+  {
+    // team_size_transform_ui is defined in `pair_snap_kokkos.h`
+    Snap3DRangePolicy<DeviceType, tile_size_transform_ui, TagCSNAGridTransformUi>
+        policy_transform_ui({0,0,0},{vector_length,snaKK.idxu_max,chunk_size_div},{vector_length,tile_size_transform_ui,1});
+    Kokkos::parallel_for("TransformUi",policy_transform_ui,*this);
+  }
+
+  //Compute bispectrum in AoSoA data layout, transform Bi
+  //if (quadraticflag || eflag) {
+
+  //ComputeZi
+  const int idxz_max = snaKK.idxz_max;
+  Snap3DRangePolicy<DeviceType, tile_size_compute_zi, TagCSNAGridComputeZi>
+      policy_compute_zi({0,0,0},{vector_length,idxz_max,chunk_size_div},{vector_length,tile_size_compute_zi,1});
+  Kokkos::parallel_for("ComputeZi",policy_compute_zi,*this);
+
+  //ComputeBi
+  const int idxb_max = snaKK.idxb_max;
+  Snap3DRangePolicy<DeviceType, tile_size_compute_bi, TagCSNAGridComputeBi>
+      policy_compute_bi({0,0,0},{vector_length,idxb_max,chunk_size_div},{vector_length,tile_size_compute_bi,1});
+  Kokkos::parallel_for("ComputeBi",policy_compute_bi,*this);
+
+  //Looks like best way to grab blist is in a parallel_for
+
+  //Transform data layout of blist out of AoSoA
+  //We need this because `blist` gets used in ComputeForce which doesn't
+  //take advantage of AoSoA, which at best would only be beneficial on the margins
+  //NOTE: Do we need this in compute sna/grid/kk?
+  /*
+  Snap3DRangePolicy<DeviceType, tile_size_transform_bi, TagPairSNAPTransformBi>
+      policy_transform_bi({0,0,0},{vector_length,idxb_max,chunk_size_div},{vector_length,tile_size_transform_bi,1});
+  Kokkos::parallel_for("TransformBi",policy_transform_bi,*this);
+  */
+
+
+
+  // let's try a simple parallel for loop
+  // NOTE: We get the compiler error calling host function DeviceType::in_parallel() in this 
+  // function, because this is a host-device function.
+  /*
+  typename Kokkos::RangePolicy<DeviceType,TagComputeSNAGridLoop> policy_loop(0,4);
+  Kokkos::parallel_for("Loop",policy_loop,*this);
+  */
+
+
+  // Simple working loop:
+  /* 
+  Kokkos::parallel_for("Loop1", 4, KOKKOS_LAMBDA (const int& i) {
+    printf("Greeting from iteration %i\n",i);
+  });
+  */
+
+  /*
+  // NOTE: We get the compiler error calling host function DeviceType::in_parallel() in this 
+  // function, because this is a host-device function.
+  const int chunk_size_div = (chunk_size + vector_length - 1) / vector_length;
+  Snap3DRangePolicy<DeviceType, tile_size_compute_ck, TagCSNAGridComputeCayleyKlein>
+      policy_compute_ck({0,0,0},{vector_length,ntotal,chunk_size_div},{vector_length,tile_size_compute_ck,1});
+  Kokkos::parallel_for("ComputeCayleyKlein",policy_compute_ck,*this);
+  */
+
+  // Simple example of 3D MD range policy.
+  // Begin loop over grid points.
+  /*
+  // NOTE: We don't get the compiler error calling host function DeviceType::in_parallel() in this 
+  // function, but we get it in the above function.
+  int n = 3; // bounds for mdrange policy
+  typename Kokkos::MDRangePolicy<DeviceType, Kokkos::IndexType<int>, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, TagComputeSNAGrid3D> policy_3d({0,0,0},{n,n,n});
+  Kokkos::parallel_for("3D",policy_3d,*this);
+  */
+
+  printf("^^^ End ComputeSNAGridKokkos compute_array()\n");
+}
+
+/* ----------------------------------------------------------------------
+   Begin routines that are unique to the GPU codepath. These take advantage
+   of AoSoA data layouts and scratch memory for recursive polynomials
+------------------------------------------------------------------------- */
+
+/*
+ Simple team policy functor seeing how many layers deep we can go with the parallelism.
+ */
+template<class DeviceType, typename real_type, int vector_length>
+KOKKOS_INLINE_FUNCTION
+void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridComputeNeigh,const typename Kokkos::TeamPolicy<DeviceType,TagCSNAGridComputeNeigh>::member_type& team) const {
+
+  // this function is following the same procedure in ComputeNeigh of PairSNAPKokkos
+
+  SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
+
+  // basic quantities associated with this team:
+  // team_rank : rank of thread in this team
+  // league_rank : rank of team in this league
+  // team_size : number of threads in this team
+  //printf("%d %d %d\n", team.team_rank(), team.league_rank(), team.team_size());
+
+  // extract loop index
+  int ii = team.team_rank() + team.league_rank() * team.team_size();
+  if (ii >= chunk_size) return;
+
+  // get a pointer to scratch memory
+  // This is used to cache whether or not an atom is within the cutoff.
+  // If it is, type_cache is assigned to the atom type.
+  // If it's not, it's assigned to -1.
+  const int tile_size = ntotal; // number of elements per thread
+  const int team_rank = team.team_rank();
+  const int scratch_shift = team_rank * tile_size; // offset into pointer for entire team
+  //printf("ntotal scratch_shift: %d %d\n", ntotal, scratch_shift);
+  int* type_cache = (int*)team.team_shmem().get_shmem(team.team_size() * tile_size * sizeof(int), 0) + scratch_shift;
+
+  //printf("ii: %d\n", ii);
+
+  // convert to grid indices
+
+  int iz = ii/(xlen*ylen);
+  int i2 = ii - (iz*xlen*ylen);
+  int iy = i2/xlen;
+  int ix = i2 % xlen;
+  iz += nzlo;
+  iy += nylo;
+  ix += nxlo;
+
+  double xgrid[3];
+  //int igrid = iz * (nx * ny) + iy * nx + ix;
+
+  // these end up being the same...?
+  //printf("ii igrid: %d %d\n", ii, igrid);
+
+  // grid2x converts igrid to ix,iy,iz like we've done before
+  //grid2x(igrid, xgrid);
+  xgrid[0] = ix * delx;
+  xgrid[1] = iy * dely;
+  xgrid[2] = iz * delz;
+  const double xtmp = xgrid[0];
+  const double ytmp = xgrid[1];
+  const double ztmp = xgrid[2];
+
+  // currently, all grid points are type 1
+  // not clear what a better choice would be
+
+  const int itype = 1;
+  const int ielem = d_map[itype];
+  const double radi = d_radelem[ielem];
+
+  // We need a DomainKokkos::lamda2x parallel for loop here, but let's ignore for now.
+  if (triclinic){
+    printf("We are triclinic %f %f %f\n", xtmp, ytmp, ztmp);
+  } else {
+    //printf("We are not triclinic\n");
+  }
+
+  // can check xgrid positions with original
+  //printf("%f %f %f\n", xgrid[0], xgrid[1], xgrid[2]);
+
+  // Compute the number of neighbors, store rsq
+  int ninside = 0;
+  // want to loop over ntotal... keep getting seg fault when accessing type_cache[j]?
+  //printf("ntotal: %d\n", ntotal);
+  Kokkos::parallel_reduce(Kokkos::ThreadVectorRange(team,ntotal),
+    [&] (const int j, int& count) {
+
+    // From pair snap/kk :
+    /*
+    T_INT j = d_neighbors(i,jj);
+    const F_FLOAT dx = x(j,0) - xtmp;
+    const F_FLOAT dy = x(j,1) - ytmp;
+    const F_FLOAT dz = x(j,2) - ztmp;
+    */
+    // From compute sna/grid/kk :
+    /*
+    const double delx = xtmp - x[j][0];
+    const double dely = ytmp - x[j][1];
+    const double delz = ztmp - x[j][2];
+    */
+    const F_FLOAT dx = x(j,0) - xtmp;
+    const F_FLOAT dy = x(j,1) - ytmp;
+    const F_FLOAT dz = x(j,2) - ztmp;
+    //printf("dx: %f\n", dx);
+
+    //const double rsq = delx * delx + dely * dely + delz * delz;
+    int jtype = type(j);
+    //printf("jtype: %d\n", jtype);
+    //int jelem = 0;
+    //if (rsq < cutsq[jtype][jtype] && rsq > 1e-20) {
+    const F_FLOAT rsq = dx*dx + dy*dy + dz*dz;
+
+    //if (rsq >= rnd_cutsq(itype,jtype)) {
+    if (rsq >= cutsq_tmp){
+      jtype = -1; // use -1 to signal it's outside the radius
+    }
+    //printf("jtype rsq rnd_cutsq: %d %f %f\n", jtype, rsq, rnd_cutsq(itype, jtype));
+
+    if (j > 340){
+      printf("j: %d\n", j);
+    }
+
+    //printf("j: %d\n", j);
+    type_cache[j] = jtype;
+
+    if (jtype >= 0)
+     count++;
+
+  }, ninside);
+
+  //printf("ninside: %d\n", ninside);
+
+  d_ninside(ii) = ninside;
+
+  // TODO: Make sure itype is appropriate instead of ielem
+  Kokkos::parallel_scan(Kokkos::ThreadVectorRange(team,ntotal),
+    [&] (const int j, int& offset, bool final) {
+
+    const int jtype = type_cache[j];
+
+    if (jtype >= 0) {
+      if (final) {
+        const F_FLOAT dx = x(j,0) - xtmp;
+        const F_FLOAT dy = x(j,1) - ytmp;
+        const F_FLOAT dz = x(j,2) - ztmp;
+        const int jelem = d_map[jtype];
+        my_sna.rij(ii,offset,0) = static_cast<real_type>(dx);
+        my_sna.rij(ii,offset,1) = static_cast<real_type>(dy);
+        my_sna.rij(ii,offset,2) = static_cast<real_type>(dz);
+        my_sna.wj(ii,offset) = static_cast<real_type>(d_wjelem[jelem]);
+        my_sna.rcutij(ii,offset) = static_cast<real_type>((radi + d_radelem[jelem])*rcutfac);
+        my_sna.inside(ii,offset) = j;
+        if (switchinnerflag) {
+          my_sna.sinnerij(ii,offset) = 0.5*(d_sinnerelem[itype] + d_sinnerelem[jelem]);
+          my_sna.dinnerij(ii,offset) = 0.5*(d_dinnerelem[itype] + d_dinnerelem[jelem]);
+        }
+        if (chemflag)
+          my_sna.element(ii,offset) = jelem;
+        else
+          my_sna.element(ii,offset) = 0;
+      }
+      offset++;
+    }
+  });
+}
+
+
+template<class DeviceType, typename real_type, int vector_length>
+KOKKOS_INLINE_FUNCTION
+void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridComputeCayleyKlein,const int iatom_mod, const int jnbor, const int iatom_div) const {
+  SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
+
+  //printf("^^^ ComputeCayleyKlein\n");
+
+  /*
+  if (DeviceType::in_parallel()) {
+    printf("operator() of TagCSNAGridComputeCayleyKlein is a host function\n");
+  } else {
+    printf("operator() of TagCSNAGridComputeCayleyKlein is not a host function\n");
+  }
+  */
+
+  const int ii = iatom_mod + iatom_div * vector_length;
+  if (ii >= chunk_size) return;
+
+  const int ninside = ntotal; //d_ninside(ii);
+  if (jnbor >= ninside) return;
+
+  my_sna.compute_cayley_klein(iatom_mod,jnbor,iatom_div);
+}
+
+template<class DeviceType, typename real_type, int vector_length>
+KOKKOS_INLINE_FUNCTION
+void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridPreUi, const int iatom_mod, const int j, const int iatom_div) const {
+  SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
+
+  const int ii = iatom_mod + iatom_div * vector_length;
+  if (ii >= chunk_size) return;
+
+  int itype = type(ii);
+  int ielem = d_map[itype];
+
+  my_sna.pre_ui(iatom_mod, j, ielem, iatom_div);
+}
+
+template<class DeviceType, typename real_type, int vector_length>
+KOKKOS_INLINE_FUNCTION
+void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridComputeUiSmall,const typename Kokkos::TeamPolicy<DeviceType,TagCSNAGridComputeUiSmall>::member_type& team) const {
+  SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
+
+  // extract flattened atom_div / neighbor number / bend_location
+  int flattened_idx = team.team_rank() + team.league_rank() * team_size_compute_ui;
+
+  // extract neighbor index, iatom_div
+  int iatom_div = flattened_idx / (ntotal * (twojmax + 1)); // removed "const" to work around GCC 7 bug
+  const int jj_jbend = flattened_idx - iatom_div * (ntotal * (twojmax + 1));
+  const int jbend = jj_jbend / ntotal;
+  int jj = jj_jbend - jbend * ntotal; // removed "const" to work around GCC 7 bug
+
+  Kokkos::parallel_for(Kokkos::ThreadVectorRange(team, vector_length),
+    [&] (const int iatom_mod) {
+    const int ii = iatom_mod + vector_length * iatom_div;
+    if (ii >= chunk_size) return;
+
+    const int ninside = d_ninside(ii);
+    if (jj >= ninside) return;
+
+    my_sna.compute_ui_small(team, iatom_mod, jbend, jj, iatom_div);
+  });
+
+}
+
+template<class DeviceType, typename real_type, int vector_length>
+KOKKOS_INLINE_FUNCTION
+void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridComputeUiLarge,const typename Kokkos::TeamPolicy<DeviceType,TagCSNAGridComputeUiLarge>::member_type& team) const {
+  SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
+
+  // extract flattened atom_div / neighbor number / bend location
+  int flattened_idx = team.team_rank() + team.league_rank() * team_size_compute_ui;
+
+  // extract neighbor index, iatom_div
+  int iatom_div = flattened_idx / ntotal; // removed "const" to work around GCC 7 bug
+  int jj = flattened_idx - iatom_div * ntotal;
+
+  Kokkos::parallel_for(Kokkos::ThreadVectorRange(team, vector_length),
+    [&] (const int iatom_mod) {
+    const int ii = iatom_mod + vector_length * iatom_div;
+    if (ii >= chunk_size) return;
+
+    const int ninside = d_ninside(ii);
+    if (jj >= ninside) return;
+
+    my_sna.compute_ui_large(team,iatom_mod, jj, iatom_div);
+  });
+}
+
+template<class DeviceType, typename real_type, int vector_length>
+KOKKOS_INLINE_FUNCTION
+void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridTransformUi,const int iatom_mod, const int idxu, const int iatom_div) const {
+  SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
+
+  const int iatom = iatom_mod + iatom_div * vector_length;
+  if (iatom >= chunk_size) return;
+
+  if (idxu > my_sna.idxu_max) return;
+
+  int elem_count = chemflag ? nelements : 1;
+
+  for (int ielem = 0; ielem < elem_count; ielem++){
+
+    const FullHalfMapper mapper = my_sna.idxu_full_half[idxu];
+
+    auto utot_re = my_sna.ulisttot_re_pack(iatom_mod, mapper.idxu_half, ielem, iatom_div);
+    auto utot_im = my_sna.ulisttot_im_pack(iatom_mod, mapper.idxu_half, ielem, iatom_div);
+
+    if (mapper.flip_sign == 1){
+      utot_im = -utot_im;
+    } else if (mapper.flip_sign == -1){
+      utot_re = -utot_re;
+    }
+
+    my_sna.ulisttot_pack(iatom_mod, idxu, ielem, iatom_div) = { utot_re, utot_im };
+
+    if (mapper.flip_sign == 0) {
+      my_sna.ylist_pack_re(iatom_mod, mapper.idxu_half, ielem, iatom_div) = 0.;
+      my_sna.ylist_pack_im(iatom_mod, mapper.idxu_half, ielem, iatom_div) = 0.;
+    }
+  }
+}
+
+template<class DeviceType, typename real_type, int vector_length>
+KOKKOS_INLINE_FUNCTION
+void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridComputeZi,const int iatom_mod, const int jjz, const int iatom_div) const {
+  SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
+
+  const int iatom = iatom_mod + iatom_div * vector_length;
+  if (iatom >= chunk_size) return;
+
+  if (jjz >= my_sna.idxz_max) return;
+
+  my_sna.compute_zi(iatom_mod,jjz,iatom_div);
+}
+
+template<class DeviceType, typename real_type, int vector_length>
+KOKKOS_INLINE_FUNCTION
+void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridComputeBi,const int iatom_mod, const int jjb, const int iatom_div) const {
+  SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
+
+  const int iatom = iatom_mod + iatom_div * vector_length;
+  if (iatom >= chunk_size) return;
+
+  if (jjb >= my_sna.idxb_max) return;
+
+  my_sna.compute_bi(iatom_mod,jjb,iatom_div);
+}
+
+/*
+template<class DeviceType, typename real_type, int vector_length>
+KOKKOS_INLINE_FUNCTION
+void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridComputeNeigh,const typename Kokkos::TeamPolicy<DeviceType,TagCSNAGridComputeNeigh>::member_type& team) const {
+
+
+}
+*/
+
+/* ----------------------------------------------------------------------
+   Begin routines that are unique to the CPU codepath. These do not take
+   advantage of AoSoA data layouts, but that could be a good point of
+   future optimization and unification with the above kernels. It's unlikely
+   that scratch memory optimizations will ever be useful for the CPU due to
+   different arithmetic intensity requirements for the CPU vs GPU.
+------------------------------------------------------------------------- */
+
+template<class DeviceType, typename real_type, int vector_length>
+KOKKOS_INLINE_FUNCTION
+void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (TagComputeSNAGridLoopCPU,const int& ii) const {
+
+}
+
+/* ----------------------------------------------------------------------
+   utility functions
+------------------------------------------------------------------------- */
+
+template<class DeviceType, typename real_type, int vector_length>
+template<class TagStyle>
+void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::check_team_size_for(int inum, int &team_size) {
+  int team_size_max;
+
+  team_size_max = Kokkos::TeamPolicy<DeviceType,TagStyle>(inum,Kokkos::AUTO).team_size_max(*this,Kokkos::ParallelForTag());
+
+  if (team_size*vector_length > team_size_max)
+    team_size = team_size_max/vector_length;
+}
+
+template<class DeviceType, typename real_type, int vector_length>
+template<class TagStyle>
+void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::check_team_size_reduce(int inum, int &team_size) {
+  int team_size_max;
+
+  team_size_max = Kokkos::TeamPolicy<DeviceType,TagStyle>(inum,Kokkos::AUTO).team_size_max(*this,Kokkos::ParallelReduceTag());
+
+  if (team_size*vector_length > team_size_max)
+    team_size = team_size_max/vector_length;
+}
+
+template<class DeviceType, typename real_type, int vector_length>
+template<typename scratch_type>
+int ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::scratch_size_helper(int values_per_team) {
+  typedef Kokkos::View<scratch_type*, Kokkos::DefaultExecutionSpace::scratch_memory_space, Kokkos::MemoryTraits<Kokkos::Unmanaged> > ScratchViewType;
+
+  return ScratchViewType::shmem_size(values_per_team);
+}
+
+/* ---------------------------------------------------------------------- */
+
 /* ----------------------------------------------------------------------
    routines used by template reference classes
 ------------------------------------------------------------------------- */
 
+
 template<class DeviceType>
 ComputeSNAGridKokkosDevice<DeviceType>::ComputeSNAGridKokkosDevice(class LAMMPS *lmp, int narg, char **arg)
    : ComputeSNAGridKokkos<DeviceType, SNAP_KOKKOS_REAL, SNAP_KOKKOS_DEVICE_VECLEN>(lmp, narg, arg) { ; }
@@ -112,6 +801,12 @@ void ComputeSNAGridKokkosDevice<DeviceType>::init()
   Base::init();
 }
 
+template<class DeviceType>
+void ComputeSNAGridKokkosDevice<DeviceType>::compute_array()
+{
+  Base::compute_array();
+}
+
 #ifdef LMP_KOKKOS_GPU
 template<class DeviceType>
 ComputeSNAGridKokkosHost<DeviceType>::ComputeSNAGridKokkosHost(class LAMMPS *lmp, int narg, char **arg)
@@ -122,6 +817,12 @@ void ComputeSNAGridKokkosHost<DeviceType>::init()
 {
   Base::init();
 }
+
+template<class DeviceType>
+void ComputeSNAGridKokkosHost<DeviceType>::compute_array()
+{
+  Base::compute_array();
+}
 #endif
 
 }
diff --git a/src/KOKKOS/memory_kokkos.h b/src/KOKKOS/memory_kokkos.h
index 9d894a344a..35a7ceaeb4 100644
--- a/src/KOKKOS/memory_kokkos.h
+++ b/src/KOKKOS/memory_kokkos.h
@@ -183,6 +183,56 @@ TYPE create_kokkos(TYPE &data, typename TYPE::value_type **&array,
   return data;
 }
 
+/* ----------------------------------------------------------------------
+   create a 4d array with indices 2,3,4 offset, but not first
+   2nd index from n2lo to n2hi inclusive
+   3rd index from n3lo to n3hi inclusive
+   4th index from n4lo to n4hi inclusive
+   cannot grow it
+------------------------------------------------------------------------- */
+
+template <typename TYPE>
+TYPE create4d_offset_kokkos(TYPE &data, typename TYPE::value_type ****&array,
+                             int n1, int n2lo, int n2hi, int n3lo, int n3hi, int n4lo, int n4hi,
+                             const char *name)
+{
+  //if (n1 <= 0 || n2lo > n2hi || n3lo > n3hi || n4lo > n4hi) array =  nullptr;
+
+  printf("^^^^^ memoryKK->create_4d_offset_kokkos\n");
+
+  int n2 = n2hi - n2lo + 1;
+  int n3 = n3hi - n3lo + 1;
+  int n4 = n4hi - n4lo + 1;
+  data = TYPE(std::string(name),n1,n2,n3,n4);
+  bigint nbytes = ((bigint) sizeof(typename TYPE::value_type ***)) * n1;
+  array = (typename TYPE::value_type ****) smalloc(nbytes,name);
+
+  for (int i = 0; i < n1; i++) {
+    if (n2 == 0) {
+      array[i] = nullptr;
+    } else {
+      nbytes = ((bigint) sizeof(typename TYPE::value_type **)) * n2;
+      array[i] = (typename TYPE::value_type ***) smalloc(nbytes,name);
+      for (int j = 0; j < n2; j++){
+        if (n3 == 0){
+          array[i][j] = nullptr;
+        } else {
+          nbytes = ((bigint) sizeof(typename TYPE::value_type *)) * n3;
+          array[i][j] = (typename TYPE::value_type **) smalloc(nbytes, name);
+          for (int k = 0; k < n3; k++){
+            if (n4 == 0)
+              array[i][j][k] = nullptr;
+            else
+              array[i][j][k] = &data.h_view(i,j,k,0);
+          }
+        }
+      }
+    }
+  }
+
+  return data;
+}
+
 template <typename TYPE, typename HTYPE>
   TYPE create_kokkos(TYPE &data, HTYPE &h_data,
                      typename TYPE::value_type **&array, int n1, int n2,
diff --git a/src/ML-SNAP/compute_grid.cpp b/src/ML-SNAP/compute_grid.cpp
index 2179bb8ebd..ad70df30e8 100644
--- a/src/ML-SNAP/compute_grid.cpp
+++ b/src/ML-SNAP/compute_grid.cpp
@@ -57,6 +57,8 @@ ComputeGrid::ComputeGrid(LAMMPS *lmp, int narg, char **arg) :
 
 ComputeGrid::~ComputeGrid()
 {
+  printf("^^^ begin ComputeGrid destructor\n");
+  if (copymode) return;
   deallocate();
 }
 
@@ -111,7 +113,7 @@ void ComputeGrid::assign_coords_all()
 void ComputeGrid::allocate()
 {
   // allocate arrays
-
+  printf("^^^^^^^^^^^^^^^ ComputeGrid::allocate()\n");
   memory->create(grid, size_array_rows, size_array_cols, "grid:grid");
   memory->create(gridall, size_array_rows, size_array_cols, "grid:gridall");
   if (nxlo <= nxhi && nylo <= nyhi && nzlo <= nzhi) {
diff --git a/src/ML-SNAP/compute_sna_grid.cpp b/src/ML-SNAP/compute_sna_grid.cpp
index 4243202545..36780213f2 100644
--- a/src/ML-SNAP/compute_sna_grid.cpp
+++ b/src/ML-SNAP/compute_sna_grid.cpp
@@ -31,14 +31,14 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
   // skip over arguments used by base class
   // so that argument positions are identical to
   // regular per-atom compute
-
+  printf("^^^ inside compute sna grid constructor\n");
   arg += nargbase;
   narg -= nargbase;
 
   // begin code common to all SNAP computes
 
-  double rfac0, rmin0;
-  int twojmax, switchflag, bzeroflag, bnormflag, wselfallflag;
+  //double rfac0, rmin0;
+  //int twojmax, switchflag, bzeroflag, bnormflag, wselfallflag;
 
   int ntypes = atom->ntypes;
   int nargmin = 6 + 2 * ntypes;
@@ -56,6 +56,8 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
   wselfallflag = 0;
   switchinnerflag = 0;
   nelements = 1;
+  chunksize = 32768;
+  parallel_thresh = 8192;
 
   // process required arguments
 
@@ -112,6 +114,7 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
       quadraticflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "chem") == 0) {
+      printf("^^^ chem flag, creating map\n");
       if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
       chemflag = 1;
       memory->create(map, ntypes + 1, "compute_sna_grid:map");
@@ -181,11 +184,17 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
 
 ComputeSNAGrid::~ComputeSNAGrid()
 {
-  memory->destroy(radelem);
-  memory->destroy(wjelem);
-  memory->destroy(cutsq);
-  delete snaptr;
+  if (copymode) return;
 
+  printf("^^^ begin ComputeSNAGrid destructor\n");
+  memory->destroy(radelem);
+  printf("^^^^ CSG 1\n");
+  memory->destroy(wjelem);
+  printf("^^^^ CSG 2\n");
+  memory->destroy(cutsq);
+  printf("^^^^ CSG 3\n");
+  delete snaptr;
+  printf("^^^^ CSG 4\n");
   if (chemflag) memory->destroy(map);
 }
 
@@ -196,12 +205,16 @@ void ComputeSNAGrid::init()
   if ((modify->get_compute_by_style("^sna/grid$").size() > 1) && (comm->me == 0))
     error->warning(FLERR, "More than one instance of compute sna/grid");
   snaptr->init();
+
+  printf("^^^ finished ComputeSNAGrid init()\n");
 }
 
 /* ---------------------------------------------------------------------- */
 
 void ComputeSNAGrid::compute_array()
 {
+  printf("^^^ inside ComputeSNAGrid compute_array()\n");
+
   invoked_array = update->ntimestep;
 
   // compute sna for each gridpoint
@@ -211,6 +224,8 @@ void ComputeSNAGrid::compute_array()
   int *const type = atom->type;
   const int ntotal = atom->nlocal + atom->nghost;
 
+  printf("^^^ ntotal: %d\n", ntotal);
+
   // ensure rij, inside, and typej are of size jnum
 
   snaptr->grow_rij(ntotal);
diff --git a/src/ML-SNAP/compute_sna_grid.h b/src/ML-SNAP/compute_sna_grid.h
index 3a5a373826..a158c2342f 100644
--- a/src/ML-SNAP/compute_sna_grid.h
+++ b/src/ML-SNAP/compute_sna_grid.h
@@ -31,21 +31,27 @@ class ComputeSNAGrid : public ComputeGrid {
   void init() override;
   void compute_array() override;
   double memory_usage() override;
+  int ncoeff,nelements; // public for kokkos, but could go in the protected block now
 
- private:
-  int ncoeff;
+ protected:
+  //int ncoeff;
   double **cutsq;
   double rcutfac;
   double *radelem;
   double *wjelem;
   int *map;    // map types to [0,nelements)
-  int nelements, chemflag;
+  int chemflag;
   int switchinnerflag;
   double *sinnerelem;
   double *dinnerelem;
+  int parallel_thresh;
   class SNA *snaptr;
   double cutmax;
   int quadraticflag;
+  double rfac0, rmin0;
+  int twojmax, switchflag, bzeroflag, bnormflag, wselfallflag;
+  int chunksize;
+
 };
 
 }    // namespace LAMMPS_NS

From 75392648469488627f091138314cfc3ee59121ea Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Sat, 8 Apr 2023 13:08:24 -0600
Subject: [PATCH 351/488] Sync device and host compute arrays

---
 src/KOKKOS/compute_sna_grid_kokkos.h      | 10 +++--
 src/KOKKOS/compute_sna_grid_kokkos_impl.h | 48 ++++++++---------------
 src/KOKKOS/kokkos_type.h                  | 16 ++++++++
 3 files changed, 40 insertions(+), 34 deletions(-)

diff --git a/src/KOKKOS/compute_sna_grid_kokkos.h b/src/KOKKOS/compute_sna_grid_kokkos.h
index b461f755b8..6b85300cda 100644
--- a/src/KOKKOS/compute_sna_grid_kokkos.h
+++ b/src/KOKKOS/compute_sna_grid_kokkos.h
@@ -242,9 +242,13 @@ class ComputeSNAGridKokkos : public ComputeSNAGrid {
   //DAT::tdual_float_4d k_gridlocal;
   //typedef Kokkos::DualView<real_type****, Kokkos::LayoutLeft, DeviceType> t_gridlocal_4d;
   //typedef Kokkos::View<real_type****, DeviceType> t_4d;
-  typedef Kokkos::DualView<LMP_FLOAT****, LMPDeviceType> tdual_float_4d;
-  tdual_float_4d k_gridlocal;
-  tdual_float_4d d_gridlocal; 
+  // should we use LMPDeviceType below?
+  //typedef Kokkos::DualView<LMP_FLOAT****, LMPDeviceType> tdual_float_4d;
+  //typedef tdual_float_4d::t_dev tdev_float_4d;
+  //tdual_float_4d k_gridlocal;
+  //tdev_float_4d d_gridlocal; 
+  DAT::tdual_float_4d k_gridlocal;
+  typename AT::t_float_4d d_gridlocal;
 
 
   // Utility routine which wraps computing per-team scratch size requirements for
diff --git a/src/KOKKOS/compute_sna_grid_kokkos_impl.h b/src/KOKKOS/compute_sna_grid_kokkos_impl.h
index b0cf30d070..583b5d1a46 100644
--- a/src/KOKKOS/compute_sna_grid_kokkos_impl.h
+++ b/src/KOKKOS/compute_sna_grid_kokkos_impl.h
@@ -198,6 +198,10 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::setup()
                                      nyhi, nxlo, nxhi, "grid:gridlocal");
   }
   array = gridall;
+
+  d_gridlocal = k_gridlocal.template view<DeviceType>();
+  d_grid = k_grid.template view<DeviceType>();
+  d_gridall = k_gridall.template view<DeviceType>();
 }
 
 // Compute
@@ -372,41 +376,21 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::compute_array()
   */
 
 
+  // populate the gridlocal array
+  // best to do parallel loop over grid points again
+  // ...
 
-  // let's try a simple parallel for loop
-  // NOTE: We get the compiler error calling host function DeviceType::in_parallel() in this 
-  // function, because this is a host-device function.
-  /*
-  typename Kokkos::RangePolicy<DeviceType,TagComputeSNAGridLoop> policy_loop(0,4);
-  Kokkos::parallel_for("Loop",policy_loop,*this);
-  */
+  // d_grid(0,0) = 1.0; // attempt to access inaccessible memory space
 
+  k_gridlocal.template modify<DeviceType>();
+  k_gridlocal.template sync<LMPHostType>();
 
-  // Simple working loop:
-  /* 
-  Kokkos::parallel_for("Loop1", 4, KOKKOS_LAMBDA (const int& i) {
-    printf("Greeting from iteration %i\n",i);
-  });
-  */
+  k_grid.template modify<DeviceType>();
+  k_grid.template sync<LMPHostType>();
 
-  /*
-  // NOTE: We get the compiler error calling host function DeviceType::in_parallel() in this 
-  // function, because this is a host-device function.
-  const int chunk_size_div = (chunk_size + vector_length - 1) / vector_length;
-  Snap3DRangePolicy<DeviceType, tile_size_compute_ck, TagCSNAGridComputeCayleyKlein>
-      policy_compute_ck({0,0,0},{vector_length,ntotal,chunk_size_div},{vector_length,tile_size_compute_ck,1});
-  Kokkos::parallel_for("ComputeCayleyKlein",policy_compute_ck,*this);
-  */
-
-  // Simple example of 3D MD range policy.
-  // Begin loop over grid points.
-  /*
-  // NOTE: We don't get the compiler error calling host function DeviceType::in_parallel() in this 
-  // function, but we get it in the above function.
-  int n = 3; // bounds for mdrange policy
-  typename Kokkos::MDRangePolicy<DeviceType, Kokkos::IndexType<int>, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, TagComputeSNAGrid3D> policy_3d({0,0,0},{n,n,n});
-  Kokkos::parallel_for("3D",policy_3d,*this);
-  */
+  k_gridall.template modify<DeviceType>();
+  k_gridall.template sync<LMPHostType>();
+  
 
   printf("^^^ End ComputeSNAGridKokkos compute_array()\n");
 }
@@ -437,6 +421,8 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
   int ii = team.team_rank() + team.league_rank() * team.team_size();
   if (ii >= chunk_size) return;
 
+  d_gridall(ii,0) = 100.0;
+
   // get a pointer to scratch memory
   // This is used to cache whether or not an atom is within the cutoff.
   // If it is, type_cache is assigned to the atom type.
diff --git a/src/KOKKOS/kokkos_type.h b/src/KOKKOS/kokkos_type.h
index a496f6ff94..456a22ac56 100644
--- a/src/KOKKOS/kokkos_type.h
+++ b/src/KOKKOS/kokkos_type.h
@@ -717,6 +717,14 @@ typedef tdual_float_3d::t_dev_um t_float_3d_um;
 typedef tdual_float_3d::t_dev_const_um t_float_3d_const_um;
 typedef tdual_float_3d::t_dev_const_randomread t_float_3d_randomread;
 
+//4d float array n
+typedef Kokkos::DualView<LMP_FLOAT****, Kokkos::LayoutRight, LMPDeviceType> tdual_float_4d;
+typedef tdual_float_4d::t_dev t_float_4d;
+typedef tdual_float_4d::t_dev_const t_float_4d_const;
+typedef tdual_float_4d::t_dev_um t_float_4d_um;
+typedef tdual_float_4d::t_dev_const_um t_float_4d_const_um;
+typedef tdual_float_4d::t_dev_const_randomread t_float_4d_randomread;
+
 #ifdef LMP_KOKKOS_NO_LEGACY
 typedef Kokkos::DualView<X_FLOAT*[4], Kokkos::LayoutLeft, LMPDeviceType> tdual_float_1d_4;
 #else
@@ -1017,6 +1025,14 @@ typedef tdual_float_2d::t_host_um t_float_2d_um;
 typedef tdual_float_2d::t_host_const_um t_float_2d_const_um;
 typedef tdual_float_2d::t_host_const_randomread t_float_2d_randomread;
 
+//4d float array n
+typedef Kokkos::DualView<LMP_FLOAT****, Kokkos::LayoutRight, LMPDeviceType> tdual_float_4d;
+typedef tdual_float_4d::t_host t_float_4d;
+typedef tdual_float_4d::t_host_const t_float_4d_const;
+typedef tdual_float_4d::t_host_um t_float_4d_um;
+typedef tdual_float_4d::t_host_const_um t_float_4d_const_um;
+typedef tdual_float_4d::t_host_const_randomread t_float_4d_randomread;
+
 #ifdef LMP_KOKKOS_NO_LEGACY
 typedef Kokkos::DualView<X_FLOAT*[4], Kokkos::LayoutLeft, LMPDeviceType> tdual_float_1d_4;
 #else

From bd1134c083c7035d3b1efabb06bc43f54a7521aa Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Sat, 8 Apr 2023 17:21:27 -0600
Subject: [PATCH 352/488] Debug inability to deep copy

---
 src/KOKKOS/compute_sna_grid_kokkos.h      |  15 ++
 src/KOKKOS/compute_sna_grid_kokkos_impl.h | 267 +++++++++++++++++++---
 src/ML-SNAP/compute_sna_grid.cpp          |   4 +-
 3 files changed, 255 insertions(+), 31 deletions(-)

diff --git a/src/KOKKOS/compute_sna_grid_kokkos.h b/src/KOKKOS/compute_sna_grid_kokkos.h
index 6b85300cda..abd1c985b6 100644
--- a/src/KOKKOS/compute_sna_grid_kokkos.h
+++ b/src/KOKKOS/compute_sna_grid_kokkos.h
@@ -70,6 +70,9 @@ struct TagCSNAGridComputeUiLarge{}; // less parallelism, no divergence
 struct TagCSNAGridTransformUi{}; // re-order ulisttot from SoA to AoSoA, zero ylist
 struct TagCSNAGridComputeZi{};
 struct TagCSNAGridComputeBi{};
+struct TagCSNAGridTransformBi{}; // re-order blist from AoSoA to AoS
+struct TagCSNAGridLocalFill{}; // fill the gridlocal array
+struct TagCSNAGridLocalFill2{}; // fill the gridlocal array using same kinda loop as ComputeForce
 
 struct TagComputeSNAGridLoop{};
 struct TagComputeSNAGrid3D{};
@@ -179,6 +182,9 @@ class ComputeSNAGridKokkos : public ComputeSNAGrid {
   KOKKOS_INLINE_FUNCTION
   void operator() (TagCSNAGridComputeNeigh,const typename Kokkos::TeamPolicy<DeviceType, TagCSNAGridComputeNeigh>::member_type& team) const;
 
+  // PrintNeigh
+  //void operator() (TagPrintNeigh,const typename Kokkos::TeamPolicy<DeviceType, TagPrintNeigh>::member_type& team) const;
+
   // 3D case - used by parallel_for
   KOKKOS_INLINE_FUNCTION
   void operator()(TagComputeSNAGrid3D, const int& iz, const int& iy, const int& ix) const;
@@ -204,6 +210,15 @@ class ComputeSNAGridKokkos : public ComputeSNAGrid {
   KOKKOS_INLINE_FUNCTION
   void operator() (TagCSNAGridComputeBi,const int iatom_mod, const int idxb, const int iatom_div) const;
 
+  KOKKOS_INLINE_FUNCTION
+  void operator() (TagCSNAGridTransformBi,const int iatom_mod, const int idxb, const int iatom_div) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (TagCSNAGridLocalFill,const typename Kokkos::TeamPolicy<DeviceType, TagCSNAGridLocalFill>::member_type& team) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (TagCSNAGridLocalFill2,const int& ii) const;
+
  protected:
 
   SNAKokkos<DeviceType, real_type, vector_length> snaKK;
diff --git a/src/KOKKOS/compute_sna_grid_kokkos_impl.h b/src/KOKKOS/compute_sna_grid_kokkos_impl.h
index 583b5d1a46..3148bf32ce 100644
--- a/src/KOKKOS/compute_sna_grid_kokkos_impl.h
+++ b/src/KOKKOS/compute_sna_grid_kokkos_impl.h
@@ -35,6 +35,8 @@
 #include <cstdlib>
 #include <cstring>
 
+#include <iostream>
+
 #define MAXLINE 1024
 #define MAXWORD 3
 
@@ -46,7 +48,7 @@ template<class DeviceType, typename real_type, int vector_length>
 ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::ComputeSNAGridKokkos(LAMMPS *lmp, int narg, char **arg) : ComputeSNAGrid(lmp, narg, arg)
 {
   //respa_enable = 0;
-
+  printf("^^^ Begin ComputeSNAGridKokkos constructor\n");
   kokkosable = 1;
   atomKK = (AtomKokkos *) atom;
   execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
@@ -64,6 +66,10 @@ ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::ComputeSNAGridKokkos
   //int n = atom->ntypes;
   //printf("^^^ realloc d_map\n");
   //MemKK::realloc_kokkos(d_map,"ComputeSNAGridKokkos::map",n+1);
+ 
+
+  printf("^^^ wjelem[0]: %f\n", wjelem[0]);
+  printf("^^^ wjelem[1]: %f\n", wjelem[1]);
   
 
   printf("^^^^^ cutsq: %f\n", cutsq[1][1]);
@@ -71,7 +77,76 @@ ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::ComputeSNAGridKokkos
   cutsq_tmp = cutsq[1][1];
 
   //memoryKK->create_kokkos(k_gridlocal,
-  //printf("^^^^^ gridlocal: %f\n", gridlocal[0][0][0][0]); 
+  //printf("^^^^^ gridlocal: %f\n", gridlocal[0][0][0][0]);
+
+
+   // Set up element lists
+  printf("^^^ Begin kokkos reallocs with nelements = %d\n", nelements);
+  MemKK::realloc_kokkos(d_radelem,"ComputeSNAGridKokkos::radelem",nelements);
+  MemKK::realloc_kokkos(d_wjelem,"ComputeSNAGridKokkos:wjelem",nelements);
+  // pair snap kokkos uses `ncoeffall` in the following, inherits from original.
+  //MemKK::realloc_kokkos(d_coeffelem,"pair:coeffelem",nelements,ncoeff);
+  MemKK::realloc_kokkos(d_sinnerelem,"ComputeSNAGridKokkos:sinnerelem",nelements);
+  MemKK::realloc_kokkos(d_dinnerelem,"ComputeSNAGridKokkos:dinnerelem",nelements);
+  int n = atom->ntypes;
+  //printf("^^^ realloc d_map\n");
+  printf("^^^ n: %d\n", n);
+  MemKK::realloc_kokkos(d_map,"ComputeSNAGridKokkos::map",n+1);
+
+  printf("^^^ begin mirrow view creation\n");
+  auto h_radelem = Kokkos::create_mirror_view(d_radelem);
+  auto h_wjelem = Kokkos::create_mirror_view(d_wjelem);
+  //auto h_coeffelem = Kokkos::create_mirror_view(d_coeffelem);
+  auto h_sinnerelem = Kokkos::create_mirror_view(d_sinnerelem);
+  auto h_dinnerelem = Kokkos::create_mirror_view(d_dinnerelem);
+  auto h_map = Kokkos::create_mirror_view(d_map);
+
+  printf("^^^ begin loop over elements, nelements = %d\n", nelements);
+  // start from index 1 because of how compute sna/grid is
+  for (int i = 1; i <= atom->ntypes; i++) {
+    printf("^^^^^ i %d\n", i);
+    h_radelem(i) = radelem[i];
+    h_wjelem(i) = wjelem[i];
+    printf("^^^^^ radelem wjelem %f %f\n", radelem[i], wjelem[i]);
+    printf("host^^^ radelem wjelem %f %f\n", h_radelem(i), h_wjelem(i));
+    if (switchinnerflag){
+      h_sinnerelem(i) = sinnerelem[i];
+      h_dinnerelem(i) = dinnerelem[i];
+    }
+    // pair snap kokkos uses `ncoeffall` in the following.
+    //for (int jcoeff = 0; jcoeff < ncoeff; jcoeff++) {
+    //  h_coeffelem(ielem,jcoeff) = coeffelem[ielem][jcoeff];
+    //}
+  }
+
+  printf("^^^ begin loop over map\n");
+  // NOTE: At this point it's becoming obvious that compute sna grid is not like pair snap, where 
+  // some things like `map` get allocated regardless of chem flag.
+  if (chemflag){ 
+    for (int i = 1; i <= atom->ntypes; i++) {
+      h_map(i) = map[i];
+      printf("%d\n", map[i]);
+    }
+  }
+
+  Kokkos::deep_copy(d_radelem,h_radelem);
+  Kokkos::deep_copy(d_wjelem,h_wjelem);
+  if (switchinnerflag){
+    Kokkos::deep_copy(d_sinnerelem,h_sinnerelem);
+    Kokkos::deep_copy(d_dinnerelem,h_dinnerelem);
+  }
+  if (chemflag){
+    Kokkos::deep_copy(d_map,h_map);
+  }
+
+  double bytes =  MemKK::memory_usage(d_wjelem);
+  printf("^^^ bytes: %f\n", bytes);
+
+  snaKK = SNAKokkos<DeviceType, real_type, vector_length>(rfac0,twojmax,
+    rmin0,switchflag,bzeroflag,chemflag,bnormflag,wselfallflag,nelements,switchinnerflag);
+  snaKK.grow_rij(0,0);
+  snaKK.init();
+
 }
 
 // Destructor
@@ -97,14 +172,15 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::init()
 
   ComputeSNAGrid::init();
 
+  /*
   // Set up element lists
   printf("^^^ Begin kokkos reallocs\n");
   MemKK::realloc_kokkos(d_radelem,"ComputeSNAGridKokkos::radelem",nelements);
-  MemKK::realloc_kokkos(d_wjelem,"pair:wjelem",nelements);
+  MemKK::realloc_kokkos(d_wjelem,"ComputeSNAGridKokkos:wjelem",nelements);
   // pair snap kokkos uses `ncoeffall` in the following, inherits from original.
   //MemKK::realloc_kokkos(d_coeffelem,"pair:coeffelem",nelements,ncoeff);
-  MemKK::realloc_kokkos(d_sinnerelem,"pair:sinnerelem",nelements);
-  MemKK::realloc_kokkos(d_dinnerelem,"pair:dinnerelem",nelements);
+  MemKK::realloc_kokkos(d_sinnerelem,"ComputeSNAGridKokkos:sinnerelem",nelements);
+  MemKK::realloc_kokkos(d_dinnerelem,"ComputeSNAGridKokkos:dinnerelem",nelements);
   int n = atom->ntypes;
   //printf("^^^ realloc d_map\n");
   printf("^^^ n: %d\n", n);
@@ -119,15 +195,16 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::init()
   auto h_map = Kokkos::create_mirror_view(d_map);
 
   printf("^^^ begin loop over elements, nelements = %d\n", nelements);
-  for (int ielem = 0; ielem < nelements; ielem++) {
-    printf("^^^^^ ielem %d\n", ielem);
-    h_radelem(ielem) = radelem[ielem];
-    printf("^^^^^ 1\n");
-    h_wjelem(ielem) = wjelem[ielem];
-    printf("^^^^^ 2\n");
+  // start from index 1 because of how compute sna/grid is
+  for (int i = 1; i <= atom->ntypes; i++) {
+    printf("^^^^^ i %d\n", i);
+    h_radelem(i) = radelem[i];
+    h_wjelem(i) = wjelem[i];
+    printf("^^^^^ radelem wjelem %f %f\n", radelem[i], wjelem[i]);
+    printf("host^^^ radelem wjelem %f %f\n", h_radelem(i), h_wjelem(i));
     if (switchinnerflag){
-      h_sinnerelem(ielem) = sinnerelem[ielem];
-      h_dinnerelem(ielem) = dinnerelem[ielem];
+      h_sinnerelem(i) = sinnerelem[i];
+      h_dinnerelem(i) = dinnerelem[i];
     }
     // pair snap kokkos uses `ncoeffall` in the following.
     //for (int jcoeff = 0; jcoeff < ncoeff; jcoeff++) {
@@ -159,6 +236,7 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::init()
     rmin0,switchflag,bzeroflag,chemflag,bnormflag,wselfallflag,nelements,switchinnerflag);
   snaKK.grow_rij(0,0);
   snaKK.init();
+  */
 
   if (host_flag) {
 
@@ -167,7 +245,7 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::init()
     //  error->all(FLERR,"Compute style sna/grid/kk can currently only run on a single "
     //                     "CPU thread");
 
-    ComputeSNAGrid::init();
+    //ComputeSNAGrid::init();
     return;
   }
 
@@ -363,18 +441,34 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::compute_array()
       policy_compute_bi({0,0,0},{vector_length,idxb_max,chunk_size_div},{vector_length,tile_size_compute_bi,1});
   Kokkos::parallel_for("ComputeBi",policy_compute_bi,*this);
 
-  //Looks like best way to grab blist is in a parallel_for
-
   //Transform data layout of blist out of AoSoA
   //We need this because `blist` gets used in ComputeForce which doesn't
   //take advantage of AoSoA, which at best would only be beneficial on the margins
   //NOTE: Do we need this in compute sna/grid/kk?
-  /*
-  Snap3DRangePolicy<DeviceType, tile_size_transform_bi, TagPairSNAPTransformBi>
+  Snap3DRangePolicy<DeviceType, tile_size_transform_bi, TagCSNAGridTransformBi>
       policy_transform_bi({0,0,0},{vector_length,idxb_max,chunk_size_div},{vector_length,tile_size_transform_bi,1});
   Kokkos::parallel_for("TransformBi",policy_transform_bi,*this);
+
+  //Looks like best way to grab blist is in a parallel_for
+
+  //GridFill
+  /* 
+  {
+    int scratch_size = scratch_size_helper<int>(team_size_compute_neigh * ntotal);
+
+    SnapAoSoATeamPolicy<DeviceType, team_size_compute_neigh, TagCSNAGridLocalFill> 
+      policy_fill(chunk_size, team_size_compute_neigh, vector_length);
+    policy_fill = policy_fill.set_scratch_size(0, Kokkos::PerTeam(scratch_size));
+    Kokkos::parallel_for("GridLocalFill",policy_fill,*this);
+  }
   */
 
+  //GridFill2
+  {
+    typename Kokkos::RangePolicy<DeviceType,TagCSNAGridLocalFill2> policy_fill(0,chunk_size);
+    Kokkos::parallel_for(policy_fill, *this);
+  }
+
 
   // populate the gridlocal array
   // best to do parallel loop over grid points again
@@ -408,6 +502,11 @@ KOKKOS_INLINE_FUNCTION
 void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridComputeNeigh,const typename Kokkos::TeamPolicy<DeviceType,TagCSNAGridComputeNeigh>::member_type& team) const {
 
   // this function is following the same procedure in ComputeNeigh of PairSNAPKokkos
+  //printf("d_wjelem[1]: %f %f %f %f\n", d_wjelem[1], d_wjelem[0], d_wjelem(1), d_wjelem(0));
+  //artificially set values here since we can't get the deep_copy to work
+  //d_wjelem[1] = 1.0;
+  //d_radelem[1] = 0.5;
+
 
   SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
 
@@ -421,7 +520,7 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
   int ii = team.team_rank() + team.league_rank() * team.team_size();
   if (ii >= chunk_size) return;
 
-  d_gridall(ii,0) = 100.0;
+  //d_gridall(ii,0) = 100.0;
 
   // get a pointer to scratch memory
   // This is used to cache whether or not an atom is within the cutoff.
@@ -456,15 +555,16 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
   xgrid[0] = ix * delx;
   xgrid[1] = iy * dely;
   xgrid[2] = iz * delz;
-  const double xtmp = xgrid[0];
-  const double ytmp = xgrid[1];
-  const double ztmp = xgrid[2];
+  const F_FLOAT xtmp = xgrid[0];
+  const F_FLOAT ytmp = xgrid[1];
+  const F_FLOAT ztmp = xgrid[2];
 
   // currently, all grid points are type 1
   // not clear what a better choice would be
 
   const int itype = 1;
-  const int ielem = d_map[itype];
+  int ielem = 0;
+  if (chemflag) ielem = d_map[itype];
   const double radi = d_radelem[ielem];
 
   // We need a DomainKokkos::lamda2x parallel for loop here, but let's ignore for now.
@@ -529,7 +629,8 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
 
   //printf("ninside: %d\n", ninside);
 
-  d_ninside(ii) = ninside;
+  d_ninside(ii) = ninside; 
+  //printf("%d\n", d_ninside(ii));
 
   // TODO: Make sure itype is appropriate instead of ielem
   Kokkos::parallel_scan(Kokkos::ThreadVectorRange(team,ntotal),
@@ -542,16 +643,45 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
         const F_FLOAT dx = x(j,0) - xtmp;
         const F_FLOAT dy = x(j,1) - ytmp;
         const F_FLOAT dz = x(j,2) - ztmp;
-        const int jelem = d_map[jtype];
+        int jtype = type(j);
+        //printf("jtype: %d\n", jtype);
+        int jelem = 0;
+        if (chemflag) jelem = d_map[jtype];
+        //d_wjelem[jelem] = 1.0;
+        //d_radelem[jelem] = 1.0;
         my_sna.rij(ii,offset,0) = static_cast<real_type>(dx);
         my_sna.rij(ii,offset,1) = static_cast<real_type>(dy);
         my_sna.rij(ii,offset,2) = static_cast<real_type>(dz);
-        my_sna.wj(ii,offset) = static_cast<real_type>(d_wjelem[jelem]);
-        my_sna.rcutij(ii,offset) = static_cast<real_type>((radi + d_radelem[jelem])*rcutfac);
+        // pair snap uses jelem here, but we use jtype, see compute_sna_grid.cpp
+        my_sna.wj(ii,offset) = static_cast<real_type>(d_wjelem[jtype]);
+        //my_sna.rcutij(ii,offset) = static_cast<real_type>((radi + d_radelem[jtype])*rcutfac);
+        my_sna.rcutij(ii,offset) = static_cast<real_type>((2.0 * d_radelem[jtype])*rcutfac);
         my_sna.inside(ii,offset) = j;
+
+        //printf("%f\n", my_sna.wj(ii,offset));
+
+        //printf("jelem: %d\n", jelem);
+        //printf("rij: %f %f %f\n", dx, dy, dz);
+        //printf("params: %f %f %f\n", d_wjelem[jtype], d_radelem[jtype], rcutfac);
+        //printf("%f %f %f\n", my_sna.rij(ii,offset,0), my_sna.rij(ii,offset,1), my_sna.rij(offset,2));
+        //printf("%f %f %f\n", my_sna.wj(ii,offset), my_sna.rcutij(ii,offset), my_sna.inside(ii,offset));
+        // we can't use std::cout on device code, maybe make another function for this?
+        //std::cout << my_sna.rij(ii,offset,0) << std::endl;
+        //printf("%f %f %f\n", dx, dy, dz);
+        // apparently isnan is also a host function and not allowed here...
+        /*
+        if (isnan(dx) || isnan(dy) || isnan(dz)){
+          printf("Found a nan!\n");
+        }
+        if (isnan(d_wjelem[jelem]) || isnan(radi) || isnan(d_radelem[jelem]) || isnan(rcutfac) || isnan(j)){
+          printf("Found a nan 2!\n");
+        }
+        */
+        // Our best bet is to make another non-host function for printing
+
         if (switchinnerflag) {
-          my_sna.sinnerij(ii,offset) = 0.5*(d_sinnerelem[itype] + d_sinnerelem[jelem]);
-          my_sna.dinnerij(ii,offset) = 0.5*(d_dinnerelem[itype] + d_dinnerelem[jelem]);
+          my_sna.sinnerij(ii,offset) = 0.5*(d_sinnerelem[ielem] + d_sinnerelem[jelem]);
+          my_sna.dinnerij(ii,offset) = 0.5*(d_dinnerelem[ielem] + d_dinnerelem[jelem]);
         }
         if (chemflag)
           my_sna.element(ii,offset) = jelem;
@@ -621,7 +751,7 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
     const int ii = iatom_mod + vector_length * iatom_div;
     if (ii >= chunk_size) return;
 
-    const int ninside = d_ninside(ii);
+    const int ninside = d_ninside(ii); // use ntotal or d_ninside?
     if (jj >= ninside) return;
 
     my_sna.compute_ui_small(team, iatom_mod, jbend, jj, iatom_div);
@@ -713,6 +843,83 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
   my_sna.compute_bi(iatom_mod,jjb,iatom_div);
 }
 
+template<class DeviceType, typename real_type, int vector_length>
+KOKKOS_INLINE_FUNCTION
+void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridTransformBi,const int iatom_mod, const int idxb, const int iatom_div) const {
+  SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
+
+  const int iatom = iatom_mod + iatom_div * vector_length;
+  if (iatom >= chunk_size) return;
+
+  if (idxb >= my_sna.idxb_max) return;
+
+  const int ntriples = my_sna.ntriples;
+
+  for (int itriple = 0; itriple < ntriples; itriple++) {
+
+    const real_type blocal = my_sna.blist_pack(iatom_mod, idxb, itriple, iatom_div);
+
+    my_sna.blist(iatom, itriple, idxb) = blocal;
+  }
+
+}
+
+template<class DeviceType, typename real_type, int vector_length>
+KOKKOS_INLINE_FUNCTION
+void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridLocalFill,const typename Kokkos::TeamPolicy<DeviceType,TagCSNAGridLocalFill>::member_type& team) const {
+
+  // this function is following the same procedure in ComputeNeigh so that we can fill the grid
+
+  SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
+
+  // basic quantities associated with this team:
+  // team_rank : rank of thread in this team
+  // league_rank : rank of team in this league
+  // team_size : number of threads in this team
+  //printf("%d %d %d\n", team.team_rank(), team.league_rank(), team.team_size());
+
+  // extract loop index
+  int ii = team.team_rank() + team.league_rank() * team.team_size();
+  if (ii >= chunk_size) return;
+
+  //d_gridall(ii,0) = 100.0;
+
+  const auto idxb_max = snaKK.idxb_max;
+
+  // linear contributions
+  
+
+
+  for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+    const auto idxb = icoeff % idxb_max;
+    const auto idx_chem = icoeff / idxb_max;
+    d_gridall(ii,icoeff) = my_sna.blist(ii,idx_chem,idxb);
+  }
+
+}
+
+template<class DeviceType, typename real_type, int vector_length>
+KOKKOS_INLINE_FUNCTION
+void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridLocalFill2, const int& ii) const {
+  SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
+
+  const auto idxb_max = snaKK.idxb_max;
+
+  // linear contributions
+
+  for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+    const auto idxb = icoeff % idxb_max;
+    const auto idx_chem = icoeff / idxb_max;
+    //printf("blist: %f\n", my_sna.blist(ii,idx_chem,idxb));
+    d_gridall(ii,icoeff) = my_sna.blist(ii,idx_chem,idxb);
+
+    if (icoeff == 0){
+      //printf("%f\n", my_sna.blist(ii,idx_chem,idxb));
+    }
+  }
+
+}
+
 /*
 template<class DeviceType, typename real_type, int vector_length>
 KOKKOS_INLINE_FUNCTION
diff --git a/src/ML-SNAP/compute_sna_grid.cpp b/src/ML-SNAP/compute_sna_grid.cpp
index 36780213f2..9125b7dcd4 100644
--- a/src/ML-SNAP/compute_sna_grid.cpp
+++ b/src/ML-SNAP/compute_sna_grid.cpp
@@ -69,8 +69,10 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
   twojmax = utils::inumeric(FLERR, arg[5], false, lmp);
 
   for (int i = 0; i < ntypes; i++) radelem[i + 1] = utils::numeric(FLERR, arg[6 + i], false, lmp);
-  for (int i = 0; i < ntypes; i++)
+  for (int i = 0; i < ntypes; i++) {
     wjelem[i + 1] = utils::numeric(FLERR, arg[6 + ntypes + i], false, lmp);
+    printf("^^^^^ ComputeSNAGrid wj: %f\n", wjelem[i+1]);
+  }
 
   // construct cutsq
 

From 02122c809c4e3df9b092b3cf7bfb9f154faa4eef Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Sat, 8 Apr 2023 17:52:35 -0600
Subject: [PATCH 353/488] Change ntotal to n_ninside

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

diff --git a/src/KOKKOS/compute_sna_grid_kokkos_impl.h b/src/KOKKOS/compute_sna_grid_kokkos_impl.h
index 3148bf32ce..d21d29485b 100644
--- a/src/KOKKOS/compute_sna_grid_kokkos_impl.h
+++ b/src/KOKKOS/compute_sna_grid_kokkos_impl.h
@@ -712,9 +712,11 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
   const int ii = iatom_mod + iatom_div * vector_length;
   if (ii >= chunk_size) return;
 
-  const int ninside = ntotal; //d_ninside(ii);
+  const int ninside = d_ninside(ii); // use d_ninside or ntotal?
   if (jnbor >= ninside) return;
 
+  printf("ninside: %d\n", ninside);
+
   my_sna.compute_cayley_klein(iatom_mod,jnbor,iatom_div);
 }
 

From a3d8ab308861a02b77e07694c36bbebf5f8a14a7 Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Sat, 8 Apr 2023 19:03:25 -0600
Subject: [PATCH 354/488] Add cutoff view properly

---
 src/KOKKOS/compute_sna_grid_kokkos_impl.h | 22 +++++++++++++++++-----
 src/KOKKOS/pair_snap_kokkos_impl.h        |  2 ++
 src/KOKKOS/sna_kokkos_impl.h              |  3 +++
 3 files changed, 22 insertions(+), 5 deletions(-)

diff --git a/src/KOKKOS/compute_sna_grid_kokkos_impl.h b/src/KOKKOS/compute_sna_grid_kokkos_impl.h
index d21d29485b..6c4e11b25a 100644
--- a/src/KOKKOS/compute_sna_grid_kokkos_impl.h
+++ b/src/KOKKOS/compute_sna_grid_kokkos_impl.h
@@ -76,6 +76,14 @@ ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::ComputeSNAGridKokkos
 
   cutsq_tmp = cutsq[1][1];
 
+  for (int i = 1; i <= atom->ntypes; i++) {
+    for (int j = 1; j <= atom->ntypes; j++){
+      k_cutsq.h_view(i,j) = k_cutsq.h_view(j,i) = cutsq_tmp;
+      k_cutsq.template modify<LMPHostType>();
+    }
+  }
+
+
   //memoryKK->create_kokkos(k_gridlocal,
   //printf("^^^^^ gridlocal: %f\n", gridlocal[0][0][0][0]);
 
@@ -502,10 +510,13 @@ KOKKOS_INLINE_FUNCTION
 void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridComputeNeigh,const typename Kokkos::TeamPolicy<DeviceType,TagCSNAGridComputeNeigh>::member_type& team) const {
 
   // this function is following the same procedure in ComputeNeigh of PairSNAPKokkos
-  //printf("d_wjelem[1]: %f %f %f %f\n", d_wjelem[1], d_wjelem[0], d_wjelem(1), d_wjelem(0));
+  if (d_wjelem[1] > 0){
+    printf("d_wjelem[1]: %f %f %f %f\n", d_wjelem[1], d_wjelem[0], d_wjelem(1), d_wjelem(0));
+  }
   //artificially set values here since we can't get the deep_copy to work
   //d_wjelem[1] = 1.0;
   //d_radelem[1] = 0.5;
+  //printf("%f\n", rnd_cutsq(1,1)); 
 
 
   SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
@@ -609,11 +620,12 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
     //if (rsq < cutsq[jtype][jtype] && rsq > 1e-20) {
     const F_FLOAT rsq = dx*dx + dy*dy + dz*dz;
 
-    //if (rsq >= rnd_cutsq(itype,jtype)) {
-    if (rsq >= cutsq_tmp){
+    //if (rsq >= cutsq_tmp){
+    if (rsq >= rnd_cutsq(itype,jtype)) {
       jtype = -1; // use -1 to signal it's outside the radius
+    } else {
+      //printf("jtype rsq rnd_cutsq: %d %f %f\n", jtype, rsq, rnd_cutsq(itype, jtype));
     }
-    //printf("jtype rsq rnd_cutsq: %d %f %f\n", jtype, rsq, rnd_cutsq(itype, jtype));
 
     if (j > 340){
       printf("j: %d\n", j);
@@ -715,7 +727,7 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
   const int ninside = d_ninside(ii); // use d_ninside or ntotal?
   if (jnbor >= ninside) return;
 
-  printf("ninside: %d\n", ninside);
+  //printf("ninside: %d\n", ninside);
 
   my_sna.compute_cayley_klein(iatom_mod,jnbor,iatom_div);
 }
diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h
index 45bacb4c97..02ba7f1604 100644
--- a/src/KOKKOS/pair_snap_kokkos_impl.h
+++ b/src/KOKKOS/pair_snap_kokkos_impl.h
@@ -664,6 +664,8 @@ template<class DeviceType, typename real_type, int vector_length>
 KOKKOS_INLINE_FUNCTION
 void PairSNAPKokkos<DeviceType, real_type, vector_length>::operator() (TagPairSNAPComputeNeigh,const typename Kokkos::TeamPolicy<DeviceType,TagPairSNAPComputeNeigh>::member_type& team) const {
 
+
+  printf("d_wjelem: %f %f %f %f\n", d_wjelem[0], d_wjelem[1], d_wjelem(0), d_wjelem(1));
   SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
 
   // extract atom number
diff --git a/src/KOKKOS/sna_kokkos_impl.h b/src/KOKKOS/sna_kokkos_impl.h
index fd58f1c4f3..ba23a38af2 100644
--- a/src/KOKKOS/sna_kokkos_impl.h
+++ b/src/KOKKOS/sna_kokkos_impl.h
@@ -393,6 +393,9 @@ void SNAKokkos<DeviceType, real_type, vector_length>::compute_cayley_klein(const
   const real_type z0 = r * cs / sn;
   const real_type dz0dr = z0 / r - (r*rscale0) * (rsq + z0 * z0) / rsq;
 
+  //printf("%f %f %f\n", sn, cs, z0);
+  //printf("%f %f %f %f %f\n", x, y, z, rcut, rmin0);
+
   const real_type wj_local = wj(iatom, jnbor);
   real_type sfac, dsfac;
   compute_s_dsfac(r, rcut, sinner, dinner, sfac, dsfac);

From a720328770ddae90d7a08a534e6433244d9f959e Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Sat, 8 Apr 2023 21:32:46 -0600
Subject: [PATCH 355/488] Matching descriptors when no neighbors, good
 checkpoint for debugging

---
 src/KOKKOS/compute_sna_grid_kokkos.h      |  1 +
 src/KOKKOS/compute_sna_grid_kokkos_impl.h | 30 ++++++++++++++++-------
 src/KOKKOS/sna_kokkos_impl.h              |  4 ++-
 3 files changed, 25 insertions(+), 10 deletions(-)

diff --git a/src/KOKKOS/compute_sna_grid_kokkos.h b/src/KOKKOS/compute_sna_grid_kokkos.h
index abd1c985b6..571e09742e 100644
--- a/src/KOKKOS/compute_sna_grid_kokkos.h
+++ b/src/KOKKOS/compute_sna_grid_kokkos.h
@@ -240,6 +240,7 @@ class ComputeSNAGridKokkos : public ComputeSNAGrid {
   Kokkos::View<real_type*, DeviceType> d_dinnerelem;           // element inner cutoff half-width
   Kokkos::View<T_INT*, DeviceType> d_ninside;                // ninside for all atoms in list
   Kokkos::View<T_INT*, DeviceType> d_map;                    // mapping from atom types to elements
+  Kokkos::View<real_type*, DeviceType> d_test;              // test view
 
   typedef Kokkos::DualView<F_FLOAT**, DeviceType> tdual_fparams;
   tdual_fparams k_cutsq;
diff --git a/src/KOKKOS/compute_sna_grid_kokkos_impl.h b/src/KOKKOS/compute_sna_grid_kokkos_impl.h
index 6c4e11b25a..ee080fab3b 100644
--- a/src/KOKKOS/compute_sna_grid_kokkos_impl.h
+++ b/src/KOKKOS/compute_sna_grid_kokkos_impl.h
@@ -96,6 +96,9 @@ ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::ComputeSNAGridKokkos
   //MemKK::realloc_kokkos(d_coeffelem,"pair:coeffelem",nelements,ncoeff);
   MemKK::realloc_kokkos(d_sinnerelem,"ComputeSNAGridKokkos:sinnerelem",nelements);
   MemKK::realloc_kokkos(d_dinnerelem,"ComputeSNAGridKokkos:dinnerelem",nelements);
+  // test
+  MemKK::realloc_kokkos(d_test, "ComputeSNAGridKokkos::test", nelements);
+
   int n = atom->ntypes;
   //printf("^^^ realloc d_map\n");
   printf("^^^ n: %d\n", n);
@@ -108,13 +111,16 @@ ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::ComputeSNAGridKokkos
   auto h_sinnerelem = Kokkos::create_mirror_view(d_sinnerelem);
   auto h_dinnerelem = Kokkos::create_mirror_view(d_dinnerelem);
   auto h_map = Kokkos::create_mirror_view(d_map);
+  // test
+  auto h_test = Kokkos::create_mirror_view(d_test);
+  h_test(0) = 2.0;
 
   printf("^^^ begin loop over elements, nelements = %d\n", nelements);
   // start from index 1 because of how compute sna/grid is
   for (int i = 1; i <= atom->ntypes; i++) {
     printf("^^^^^ i %d\n", i);
-    h_radelem(i) = radelem[i];
-    h_wjelem(i) = wjelem[i];
+    h_radelem(i-1) = radelem[i];
+    h_wjelem(i-1) = wjelem[i];
     printf("^^^^^ radelem wjelem %f %f\n", radelem[i], wjelem[i]);
     printf("host^^^ radelem wjelem %f %f\n", h_radelem(i), h_wjelem(i));
     if (switchinnerflag){
@@ -146,6 +152,8 @@ ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::ComputeSNAGridKokkos
   if (chemflag){
     Kokkos::deep_copy(d_map,h_map);
   }
+  // test
+  Kokkos::deep_copy(d_test,h_test);
 
   double bytes =  MemKK::memory_usage(d_wjelem);
   printf("^^^ bytes: %f\n", bytes);
@@ -510,13 +518,14 @@ KOKKOS_INLINE_FUNCTION
 void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridComputeNeigh,const typename Kokkos::TeamPolicy<DeviceType,TagCSNAGridComputeNeigh>::member_type& team) const {
 
   // this function is following the same procedure in ComputeNeigh of PairSNAPKokkos
-  if (d_wjelem[1] > 0){
-    printf("d_wjelem[1]: %f %f %f %f\n", d_wjelem[1], d_wjelem[0], d_wjelem(1), d_wjelem(0));
-  }
+  //printf("d_wjelem[1]: %f %f %f %f\n", d_wjelem[1], d_wjelem[0], d_wjelem(1), d_wjelem(0));
   //artificially set values here since we can't get the deep_copy to work
   //d_wjelem[1] = 1.0;
   //d_radelem[1] = 0.5;
-  //printf("%f\n", rnd_cutsq(1,1)); 
+  //printf("%f\n", rnd_cutsq(1,1));
+
+  //Print the test view to see that the deep copy works:
+  //printf("%f\n", d_test(0));
 
 
   SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
@@ -569,6 +578,7 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
   const F_FLOAT xtmp = xgrid[0];
   const F_FLOAT ytmp = xgrid[1];
   const F_FLOAT ztmp = xgrid[2];
+  //printf("%f %f %f\n", xtmp, ytmp, ztmp);
 
   // currently, all grid points are type 1
   // not clear what a better choice would be
@@ -665,9 +675,10 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
         my_sna.rij(ii,offset,1) = static_cast<real_type>(dy);
         my_sna.rij(ii,offset,2) = static_cast<real_type>(dz);
         // pair snap uses jelem here, but we use jtype, see compute_sna_grid.cpp
-        my_sna.wj(ii,offset) = static_cast<real_type>(d_wjelem[jtype]);
+        // actually since the views here have values starting at 0, let's use jelem
+        my_sna.wj(ii,offset) = static_cast<real_type>(d_wjelem[jelem]);
         //my_sna.rcutij(ii,offset) = static_cast<real_type>((radi + d_radelem[jtype])*rcutfac);
-        my_sna.rcutij(ii,offset) = static_cast<real_type>((2.0 * d_radelem[jtype])*rcutfac);
+        my_sna.rcutij(ii,offset) = static_cast<real_type>((2.0 * d_radelem[jelem])*rcutfac);
         my_sna.inside(ii,offset) = j;
 
         //printf("%f\n", my_sna.wj(ii,offset));
@@ -741,7 +752,8 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
   if (ii >= chunk_size) return;
 
   int itype = type(ii);
-  int ielem = d_map[itype];
+  //int ielem = d_map[itype];
+  int ielem = 0;
 
   my_sna.pre_ui(iatom_mod, j, ielem, iatom_div);
 }
diff --git a/src/KOKKOS/sna_kokkos_impl.h b/src/KOKKOS/sna_kokkos_impl.h
index ba23a38af2..8102a8b6b7 100644
--- a/src/KOKKOS/sna_kokkos_impl.h
+++ b/src/KOKKOS/sna_kokkos_impl.h
@@ -393,7 +393,8 @@ void SNAKokkos<DeviceType, real_type, vector_length>::compute_cayley_klein(const
   const real_type z0 = r * cs / sn;
   const real_type dz0dr = z0 / r - (r*rscale0) * (rsq + z0 * z0) / rsq;
 
-  //printf("%f %f %f\n", sn, cs, z0);
+  //printf("jnbor: %d %f %f %f %f %f\n", jnbor, x,y,z, rfac0, rcut);
+  //printf("%f %f %f %f %f %f %f\n", rscale0, r, rmin0, theta0, sn, cs, z0);
   //printf("%f %f %f %f %f\n", x, y, z, rcut, rmin0);
 
   const real_type wj_local = wj(iatom, jnbor);
@@ -773,6 +774,7 @@ void SNAKokkos<DeviceType, real_type, vector_length>::compute_bi(const int& iato
             sumzu -= bzero[j];
           }
         }
+        //printf("%f\n", sumzu);
         blist_pack(iatom_mod, jjb, itriple, iatom_div) = sumzu;
             //} // end loop over j
           //} // end loop over j1, j2

From d75ceabfb038b7a76d74b2c541578dd008f49d24 Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Sat, 8 Apr 2023 21:55:04 -0600
Subject: [PATCH 356/488] Fix neighbor criteria so atoms sharing positions with
 gridpoints aren't included as neighbors

---
 src/KOKKOS/compute_sna_grid_kokkos_impl.h | 9 ++++++---
 1 file changed, 6 insertions(+), 3 deletions(-)

diff --git a/src/KOKKOS/compute_sna_grid_kokkos_impl.h b/src/KOKKOS/compute_sna_grid_kokkos_impl.h
index ee080fab3b..9041509e3f 100644
--- a/src/KOKKOS/compute_sna_grid_kokkos_impl.h
+++ b/src/KOKKOS/compute_sna_grid_kokkos_impl.h
@@ -578,7 +578,7 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
   const F_FLOAT xtmp = xgrid[0];
   const F_FLOAT ytmp = xgrid[1];
   const F_FLOAT ztmp = xgrid[2];
-  //printf("%f %f %f\n", xtmp, ytmp, ztmp);
+  printf("rtmp: %f %f %f\n", xtmp, ytmp, ztmp);
 
   // currently, all grid points are type 1
   // not clear what a better choice would be
@@ -631,10 +631,10 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
     const F_FLOAT rsq = dx*dx + dy*dy + dz*dz;
 
     //if (rsq >= cutsq_tmp){
-    if (rsq >= rnd_cutsq(itype,jtype)) {
+    if (rsq >= rnd_cutsq(itype,jtype) || rsq < 1e-10) {
       jtype = -1; // use -1 to signal it's outside the radius
     } else {
-      //printf("jtype rsq rnd_cutsq: %d %f %f\n", jtype, rsq, rnd_cutsq(itype, jtype));
+      printf("jtype rsq rnd_cutsq: %d %.11f %f\n", jtype, rsq, rnd_cutsq(itype, jtype));
     }
 
     if (j > 340){
@@ -667,6 +667,9 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
         const F_FLOAT dz = x(j,2) - ztmp;
         int jtype = type(j);
         //printf("jtype: %d\n", jtype);
+        if (dx==0 && dy==0 && dz==0){
+          printf("rij: %f %f %f\n", xtmp, ytmp, ztmp);
+        }
         int jelem = 0;
         if (chemflag) jelem = d_map[jtype];
         //d_wjelem[jelem] = 1.0;

From 40db9b1701a130bafd0689bfb5c9a0b3b9ca530b Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Sun, 9 Apr 2023 15:54:10 -0600
Subject: [PATCH 357/488] Agreement between Kokkos and original compute
 sna/grid with switchflag = 1; note that switchflag = 0 gives wrongly zeroed
 values for Kokkos because of bug in compute_s_dsfac function of
 sna_kokkos_impl.h causing sfac to be zero

---
 src/KOKKOS/compute_sna_grid_kokkos_impl.h | 10 ++++------
 src/KOKKOS/sna_kokkos_impl.h              | 18 ++++++++++++++++--
 2 files changed, 20 insertions(+), 8 deletions(-)

diff --git a/src/KOKKOS/compute_sna_grid_kokkos_impl.h b/src/KOKKOS/compute_sna_grid_kokkos_impl.h
index 9041509e3f..b37082ca5f 100644
--- a/src/KOKKOS/compute_sna_grid_kokkos_impl.h
+++ b/src/KOKKOS/compute_sna_grid_kokkos_impl.h
@@ -578,7 +578,7 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
   const F_FLOAT xtmp = xgrid[0];
   const F_FLOAT ytmp = xgrid[1];
   const F_FLOAT ztmp = xgrid[2];
-  printf("rtmp: %f %f %f\n", xtmp, ytmp, ztmp);
+  //printf("rtmp: %f %f %f\n", xtmp, ytmp, ztmp);
 
   // currently, all grid points are type 1
   // not clear what a better choice would be
@@ -631,14 +631,11 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
     const F_FLOAT rsq = dx*dx + dy*dy + dz*dz;
 
     //if (rsq >= cutsq_tmp){
+    // don't include atoms that share location with grid point
     if (rsq >= rnd_cutsq(itype,jtype) || rsq < 1e-10) {
       jtype = -1; // use -1 to signal it's outside the radius
     } else {
-      printf("jtype rsq rnd_cutsq: %d %.11f %f\n", jtype, rsq, rnd_cutsq(itype, jtype));
-    }
-
-    if (j > 340){
-      printf("j: %d\n", j);
+      //printf("jtype rsq rnd_cutsq: %d %.11f %f\n", jtype, rsq, rnd_cutsq(itype, jtype));
     }
 
     //printf("j: %d\n", j);
@@ -830,6 +827,7 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
 
     auto utot_re = my_sna.ulisttot_re_pack(iatom_mod, mapper.idxu_half, ielem, iatom_div);
     auto utot_im = my_sna.ulisttot_im_pack(iatom_mod, mapper.idxu_half, ielem, iatom_div);
+    //printf("^^^ utot: %f %f\n", utot_re, utot_im);
 
     if (mapper.flip_sign == 1){
       utot_im = -utot_im;
diff --git a/src/KOKKOS/sna_kokkos_impl.h b/src/KOKKOS/sna_kokkos_impl.h
index 8102a8b6b7..55256f60cd 100644
--- a/src/KOKKOS/sna_kokkos_impl.h
+++ b/src/KOKKOS/sna_kokkos_impl.h
@@ -400,6 +400,7 @@ void SNAKokkos<DeviceType, real_type, vector_length>::compute_cayley_klein(const
   const real_type wj_local = wj(iatom, jnbor);
   real_type sfac, dsfac;
   compute_s_dsfac(r, rcut, sinner, dinner, sfac, dsfac);
+  //printf("^^^ sfac wj_local: %f %f\n", sfac, wj_local);
   sfac *= wj_local;
   dsfac *= wj_local;
 
@@ -520,6 +521,8 @@ void SNAKokkos<DeviceType, real_type, vector_length>::compute_ui_small(const typ
   const complex b = b_pack(iatom_mod, jnbor, iatom_div);
   const real_type sfac = sfac_pack(iatom_mod, jnbor, iatom_div, 0);
 
+  //printf("^^^ %f %f %f %f %f\n", a.re, a.im, b.re, b.im, sfac);
+
   const int jelem = element(iatom_mod + vector_length * iatom_div, jnbor);
 
   // we need to "choose" when to bend
@@ -606,6 +609,7 @@ void SNAKokkos<DeviceType, real_type, vector_length>::evaluate_ui_jbend(const Wi
       ulist_accum.im = -rootpq * (b.re * ulist_prev.im - b.im * ulist_prev.re);
 
     }
+    //printf("^^^ ulist %f %f\n", ulist_accum.re, ulist_accum.im);
 
     ulist_wrapper.set(ma, ulist_accum);
   }
@@ -647,7 +651,7 @@ void SNAKokkos<DeviceType, real_type, vector_length>::evaluate_ui_jbend(const Wi
     }
 
     ulist_wrapper.set(ma, ulist_accum);
-
+    //printf("^^^ ulist_accum: %f %f\n", ulist_accum.re, ulist_accum.im);
     mb++;
   }
 
@@ -656,10 +660,15 @@ void SNAKokkos<DeviceType, real_type, vector_length>::evaluate_ui_jbend(const Wi
 
   for (int ma = 0; ma < j; ma++) {
     const complex ulist_prev = ulist_wrapper.get(ma);
+    //printf("ulist_prev %f %f\n", ulist_prev.re, ulist_prev.im);
 
     // atomic add the previous level here
     Kokkos::atomic_add(&(ulisttot_re_pack(iatom_mod, jjup + ma, jelem, iatom_div)), ulist_prev.re * sfac);
     Kokkos::atomic_add(&(ulisttot_im_pack(iatom_mod, jjup + ma, jelem, iatom_div)), ulist_prev.im * sfac);
+
+    // see if we can see this value
+    //printf("^^^ %f\n", ulisttot_re_pack(iatom_mod, jjup + ma, jelem, iatom_div));
+    //printf("^^^ sfac: %f\n", sfac);
   }
 
 }
@@ -750,6 +759,7 @@ void SNAKokkos<DeviceType, real_type, vector_length>::compute_bi(const int& iato
 
             const complex utot = ulisttot_pack(iatom_mod, jju_index, elem3, iatom_div);
             const complex zloc = zlist_pack(iatom_mod, jjz_index, idouble, iatom_div);
+            //printf("^^^ %f %f %f %f\n", utot.re, zloc.re, utot.im, zloc.im); 
             sumzu_temp += utot.re * zloc.re + utot.im * zloc.im;
 
           }
@@ -875,7 +885,7 @@ typename SNAKokkos<DeviceType, real_type, vector_length>::complex SNAKokkos<Devi
   int jju1 = idxu_block[j1] + (j1+1)*mb1min;
   int jju2 = idxu_block[j2] + (j2+1)*mb2max;
   int icgb = mb1min*(j2+1) + mb2max;
-
+  //printf("^^^ na nb: %d %d\n", na, nb);
   #ifdef LMP_KK_DEVICE_COMPILE
   #pragma unroll
   #endif
@@ -893,6 +903,7 @@ typename SNAKokkos<DeviceType, real_type, vector_length>::complex SNAKokkos<Devi
       const complex utot2 = ulisttot_pack(iatom_mod, jju2+ma2, elem2, iatom_div);
       const real_type cgcoeff_a = cgblock[icga];
       const real_type cgcoeff_b = cgblock[icgb];
+      //printf("^^^ utot %f %f %f %f\n", utot1.re, utot1.im, utot2.re, utot2.im);
       ztmp.re += cgcoeff_a * cgcoeff_b * (utot1.re * utot2.re - utot1.im * utot2.im);
       ztmp.im += cgcoeff_a * cgcoeff_b * (utot1.re * utot2.im + utot1.im * utot2.re);
       ma1++;
@@ -910,6 +921,7 @@ typename SNAKokkos<DeviceType, real_type, vector_length>::complex SNAKokkos<Devi
     ztmp.re *= scale;
     ztmp.im *= scale;
   }
+  //printf("^^^ ztmp.re ztmp.im: %f %f\n", ztmp.re, ztmp.im);
 
   return ztmp;
 }
@@ -2303,6 +2315,8 @@ void SNAKokkos<DeviceType, real_type, vector_length>::compute_s_dsfac(const real
   constexpr real_type zero = static_cast<real_type>(0.0);
   constexpr real_type onehalf = static_cast<real_type>(0.5);
 
+  //printf("^^^ flags: %d %d\n", switch_flag, switch_inner_flag);
+
   if (switch_flag == 0) { sfac_outer = zero; dsfac_outer = zero; }
   else if (switch_flag == 1) {
     if (r <= rmin0) { sfac_outer = one; dsfac_outer = zero; }

From 52fc8f05ee137d01ef4e0cbfbcdedd5e8920e79c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 10 Apr 2023 09:23:19 -0400
Subject: [PATCH 358/488] update CMake script for PLUMED package to support
 cross-compilation to Windows

---
 cmake/Modules/Packages/PLUMED.cmake | 235 ++++++++++++++++++----------
 1 file changed, 149 insertions(+), 86 deletions(-)

diff --git a/cmake/Modules/Packages/PLUMED.cmake b/cmake/Modules/Packages/PLUMED.cmake
index f231d148bd..b90bff4b9c 100644
--- a/cmake/Modules/Packages/PLUMED.cmake
+++ b/cmake/Modules/Packages/PLUMED.cmake
@@ -1,106 +1,169 @@
-set(PLUMED_MODE "static" CACHE STRING "Linkage mode for Plumed2 library")
-set(PLUMED_MODE_VALUES static shared runtime)
-set_property(CACHE PLUMED_MODE PROPERTY STRINGS ${PLUMED_MODE_VALUES})
-validate_option(PLUMED_MODE PLUMED_MODE_VALUES)
-string(TOUPPER ${PLUMED_MODE} PLUMED_MODE)
+# Plumed2 support for PLUMED package
 
-set(PLUMED_LINK_LIBS)
-if(PLUMED_MODE STREQUAL "STATIC")
-  find_package(LAPACK REQUIRED)
-  find_package(BLAS REQUIRED)
-  find_package(GSL REQUIRED)
-  list(APPEND PLUMED_LINK_LIBS ${LAPACK_LIBRARIES} ${BLAS_LIBRARIES} GSL::gsl)
-  find_package(ZLIB QUIET)
-  if(ZLIB_FOUND)
-    list(APPEND PLUMED_LINK_LIBS ZLIB::ZLIB)
-  endif()
-  find_package(FFTW3 QUIET)
-  if(FFTW3_FOUND)
-    list(APPEND PLUMED_LINK_LIBS FFTW3::FFTW3)
-  endif()
+if(BUILD_MPI)
+  set(PLUMED_CONFIG_MPI "--enable-mpi")
+  set(PLUMED_CONFIG_CC  ${CMAKE_MPI_C_COMPILER})
+  set(PLUMED_CONFIG_CXX  ${CMAKE_MPI_CXX_COMPILER})
+  set(PLUMED_CONFIG_CPP "-I ${MPI_CXX_INCLUDE_PATH}")
+  set(PLUMED_CONFIG_LIB "${MPI_CXX_LIBRARIES}")
+  set(PLUMED_CONFIG_DEP "mpi4win_build")
+else()
+  set(PLUMED_CONFIG_MPI "--disable-mpi")
+  set(PLUMED_CONFIG_CC  ${CMAKE_C_COMPILER})
+  set(PLUMED_CONFIG_CXX  ${CMAKE_CXX_COMPILER})
+  set(PLUMED_CONFIG_CPP "")
+  set(PLUMED_CONFIG_LIB "")
+  set(PLUMED_CONFIG_DEP "")
+endif()
+if(BUILD_OMP)
+  set(PLUMED_CONFIG_OMP "--enable-openmp")
+else()
+  set(PLUMED_CONFIG_OMP "--disable-openmp")
 endif()
 
-find_package(PkgConfig QUIET)
-set(DOWNLOAD_PLUMED_DEFAULT ON)
-if(PKG_CONFIG_FOUND)
-  pkg_check_modules(PLUMED QUIET plumed)
-  if(PLUMED_FOUND)
-    set(DOWNLOAD_PLUMED_DEFAULT OFF)
-  endif()
-endif()
+set(PLUMED_URL "https://github.com/plumed/plumed2/releases/download/v2.8.2/plumed-src-2.8.2.tgz"
+  CACHE STRING "URL for PLUMED tarball")
+set(PLUMED_MD5 "599092b6a0aa6fff992612537ad98994" CACHE STRING "MD5 checksum of PLUMED tarball")
 
-option(DOWNLOAD_PLUMED "Download Plumed package instead of using an already installed one" ${DOWNLOAD_PLUMED_DEFAULT})
-if(DOWNLOAD_PLUMED)
-  if(BUILD_MPI)
-    set(PLUMED_CONFIG_MPI "--enable-mpi")
-    set(PLUMED_CONFIG_CC  ${CMAKE_MPI_C_COMPILER})
-    set(PLUMED_CONFIG_CXX  ${CMAKE_MPI_CXX_COMPILER})
+mark_as_advanced(PLUMED_URL)
+mark_as_advanced(PLUMED_MD5)
+GetFallbackURL(PLUMED_URL PLUMED_FALLBACK)
+
+if((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND (CMAKE_CROSSCOMPILING))
+  if(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86_64")
+    set(CROSS_CONFIGURE mingw64-configure)
+  elseif(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86")
+    set(CROSS_CONFIGURE mingw32-configure)
   else()
-    set(PLUMED_CONFIG_MPI "--disable-mpi")
-    set(PLUMED_CONFIG_CC  ${CMAKE_C_COMPILER})
-    set(PLUMED_CONFIG_CXX  ${CMAKE_CXX_COMPILER})
+    message(FATAL_ERROR "Unsupported target system: ${CMAKE_SYSTEM_NAME}/${CMAKE_SYSTEM_PROCESSOR}")
   endif()
-  if(BUILD_OMP)
-    set(PLUMED_CONFIG_OMP "--enable-openmp")
-  else()
-    set(PLUMED_CONFIG_OMP "--disable-openmp")
-  endif()
-  message(STATUS "PLUMED download requested - we will build our own")
-  if(PLUMED_MODE STREQUAL "STATIC")
-    set(PLUMED_BUILD_BYPRODUCTS "<INSTALL_DIR>/lib/${CMAKE_STATIC_LIBRARY_PREFIX}plumed${CMAKE_STATIC_LIBRARY_SUFFIX}")
-  elseif(PLUMED_MODE STREQUAL "SHARED")
-    set(PLUMED_BUILD_BYPRODUCTS "<INSTALL_DIR>/lib/${CMAKE_SHARED_LIBRARY_PREFIX}plumed${CMAKE_SHARED_LIBRARY_SUFFIX};<INSTALL_DIR>/lib/${CMAKE_SHARED_LIBRARY_PREFIX}plumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX}")
-  elseif(PLUMED_MODE STREQUAL "RUNTIME")
-    set(PLUMED_BUILD_BYPRODUCTS "<INSTALL_DIR>/lib/${CMAKE_STATIC_LIBRARY_PREFIX}plumedWrapper${CMAKE_STATIC_LIBRARY_PREFIX}")
-  endif()
-
-  set(PLUMED_URL "https://github.com/plumed/plumed2/releases/download/v2.8.1/plumed-src-2.8.1.tgz" CACHE STRING "URL for PLUMED tarball")
-  set(PLUMED_MD5 "6bfe72ebdae63dc38a9ca27d9b0e08f8" CACHE STRING "MD5 checksum of PLUMED tarball")
-
-  mark_as_advanced(PLUMED_URL)
-  mark_as_advanced(PLUMED_MD5)
-  GetFallbackURL(PLUMED_URL PLUMED_FALLBACK)
-
+  message(STATUS "Downloading and cross-compiling Plumed2 for ${CMAKE_SYSTEM_NAME}/${CMAKE_SYSTEM_PROCESSOR} with ${CROSS_CONFIGURE}")
   include(ExternalProject)
   ExternalProject_Add(plumed_build
     URL     ${PLUMED_URL} ${PLUMED_FALLBACK}
     URL_MD5 ${PLUMED_MD5}
     BUILD_IN_SOURCE 1
-    CONFIGURE_COMMAND <SOURCE_DIR>/configure --prefix=<INSTALL_DIR>
+    CONFIGURE_COMMAND ${CROSS_CONFIGURE} --disable-shared --disable-bsymbolic
+                                         --disable-python --enable-cxx=11
+                                         --enable-modules=-adjmat:+crystallization:-dimred:+drr:+eds:-fisst:+funnel:+logmfd:+manyrestraints:+maze:+opes:+multicolvar:-pamm:-piv:+s2cm:-sasa:-ves
+                                         ${PLUMED_CONFIG_OMP}
+                                         ${PLUMED_CONFIG_MPI}
+                                         CXX=${PLUMED_CONFIG_CXX}
+                                         CC=${PLUMED_CONFIG_CC}
+                                         CPPFLAGS=${PLUMED_CONFIG_CPP}
+                                         LIBS=${PLUMED_CONFIG_LIB}
+    INSTALL_COMMAND ""
+    BUILD_BYPRODUCTS "<SOURCE_DIR>/src/lib/install/libplumed.a" "<SOURCE_DIR>/src/lib/install/plumed.exe"
+    DEPENDS "${PLUMED_MPI_CONFIG_DEP}"
+  )
+  ExternalProject_Get_Property(plumed_build SOURCE_DIR)
+  set(PLUMED_BUILD_DIR ${SOURCE_DIR})
+  set(PLUMED_INSTALL_DIR ${PLUMED_BUILD_DIR}/src/lib/install)
+  file(MAKE_DIRECTORY ${PLUMED_BUILD_DIR}/src/include)
+
+  add_library(LAMMPS::PLUMED UNKNOWN IMPORTED)
+  add_dependencies(LAMMPS::PLUMED plumed_build)
+  set_target_properties(LAMMPS::PLUMED PROPERTIES
+    IMPORTED_LOCATION "${PLUMED_INSTALL_DIR}/libplumed.a"
+    INTERFACE_LINK_LIBRARIES "-Wl,--image-base -Wl,0x10000000 -lfftw3 -lz  -fstack-protector -lssp -fopenmp"
+    INTERFACE_INCLUDE_DIRECTORIES "${PLUMED_BUILD_DIR}/src/include")
+
+  add_custom_target(plumed_copy ALL ${CMAKE_COMMAND} -E rm -rf ${CMAKE_BINARY_DIR}/plumed.exe ${CMAKE_BINARY_DIR}/plumed_patches
+    COMMAND ${CMAKE_COMMAND} -E copy ${PLUMED_INSTALL_DIR}/plumed.exe ${CMAKE_BINARY_DIR}/plumed.exe
+    COMMAND ${CMAKE_COMMAND} -E copy_directory ${PLUMED_BUILD_DIR}/patches ${CMAKE_BINARY_DIR}/patches
+    BYPRODUCTS ${CMAKE_BINARY_DIR}/plumed.exe ${CMAKE_BINARY_DIR}/patches
+    DEPENDS plumed_build
+    COMMENT "Copying Plumed files"
+  )
+
+else()
+
+  set(PLUMED_MODE "static" CACHE STRING "Linkage mode for Plumed2 library")
+  set(PLUMED_MODE_VALUES static shared runtime)
+  set_property(CACHE PLUMED_MODE PROPERTY STRINGS ${PLUMED_MODE_VALUES})
+  validate_option(PLUMED_MODE PLUMED_MODE_VALUES)
+  string(TOUPPER ${PLUMED_MODE} PLUMED_MODE)
+
+  set(PLUMED_LINK_LIBS)
+  if(PLUMED_MODE STREQUAL "STATIC")
+    find_package(LAPACK REQUIRED)
+    find_package(BLAS REQUIRED)
+    find_package(GSL REQUIRED)
+    list(APPEND PLUMED_LINK_LIBS ${LAPACK_LIBRARIES} ${BLAS_LIBRARIES} GSL::gsl)
+    find_package(ZLIB QUIET)
+    if(ZLIB_FOUND)
+      list(APPEND PLUMED_LINK_LIBS ZLIB::ZLIB)
+    endif()
+    find_package(FFTW3 QUIET)
+    if(FFTW3_FOUND)
+      list(APPEND PLUMED_LINK_LIBS FFTW3::FFTW3)
+    endif()
+  endif()
+
+  find_package(PkgConfig QUIET)
+  set(DOWNLOAD_PLUMED_DEFAULT ON)
+  if(PKG_CONFIG_FOUND)
+    pkg_check_modules(PLUMED QUIET plumed)
+    if(PLUMED_FOUND)
+      set(DOWNLOAD_PLUMED_DEFAULT OFF)
+    endif()
+  endif()
+
+  option(DOWNLOAD_PLUMED "Download Plumed package instead of using an already installed one" ${DOWNLOAD_PLUMED_DEFAULT})
+  if(DOWNLOAD_PLUMED)
+    message(STATUS "PLUMED download requested - we will build our own")
+    if(PLUMED_MODE STREQUAL "STATIC")
+      set(PLUMED_BUILD_BYPRODUCTS "<INSTALL_DIR>/lib/${CMAKE_STATIC_LIBRARY_PREFIX}plumed${CMAKE_STATIC_LIBRARY_SUFFIX}")
+    elseif(PLUMED_MODE STREQUAL "SHARED")
+      set(PLUMED_BUILD_BYPRODUCTS "<INSTALL_DIR>/lib/${CMAKE_SHARED_LIBRARY_PREFIX}plumed${CMAKE_SHARED_LIBRARY_SUFFIX};<INSTALL_DIR>/lib/${CMAKE_SHARED_LIBRARY_PREFIX}plumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX}")
+    elseif(PLUMED_MODE STREQUAL "RUNTIME")
+      set(PLUMED_BUILD_BYPRODUCTS "<INSTALL_DIR>/lib/${CMAKE_STATIC_LIBRARY_PREFIX}plumedWrapper${CMAKE_STATIC_LIBRARY_PREFIX}")
+    endif()
+
+    include(ExternalProject)
+    ExternalProject_Add(plumed_build
+      URL     ${PLUMED_URL} ${PLUMED_FALLBACK}
+      URL_MD5 ${PLUMED_MD5}
+      BUILD_IN_SOURCE 1
+      CONFIGURE_COMMAND <SOURCE_DIR>/configure --prefix=<INSTALL_DIR>
                                              ${CONFIGURE_REQUEST_PIC}
                                              --enable-modules=all
+                                             --enable-cxx=11
+                                             --disable-python
                                              ${PLUMED_CONFIG_MPI}
                                              ${PLUMED_CONFIG_OMP}
                                              CXX=${PLUMED_CONFIG_CXX}
                                              CC=${PLUMED_CONFIG_CC}
-    BUILD_BYPRODUCTS ${PLUMED_BUILD_BYPRODUCTS}
-  )
-  ExternalProject_get_property(plumed_build INSTALL_DIR)
-  add_library(LAMMPS::PLUMED UNKNOWN IMPORTED)
-  add_dependencies(LAMMPS::PLUMED plumed_build)
-  if(PLUMED_MODE STREQUAL "STATIC")
-    set_target_properties(LAMMPS::PLUMED PROPERTIES IMPORTED_LOCATION ${INSTALL_DIR}/lib/${CMAKE_STATIC_LIBRARY_PREFIX}plumed${CMAKE_STATIC_LIBRARY_SUFFIX} INTERFACE_LINK_LIBRARIES "${PLUMED_LINK_LIBS};${CMAKE_DL_LIBS}")
-  elseif(PLUMED_MODE STREQUAL "SHARED")
-    set_target_properties(LAMMPS::PLUMED PROPERTIES IMPORTED_LOCATION ${INSTALL_DIR}/lib/${CMAKE_SHARED_LIBRARY_PREFIX}plumed${CMAKE_SHARED_LIBRARY_SUFFIX} INTERFACE_LINK_LIBRARIES "${INSTALL_DIR}/lib/${CMAKE_SHARED_LIBRARY_PREFIX}plumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX};${CMAKE_DL_LIBS}")
-  elseif(PLUMED_MODE STREQUAL "RUNTIME")
-    set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_COMPILE_DEFINITIONS "__PLUMED_DEFAULT_KERNEL=${INSTALL_DIR}/lib/${CMAKE_SHARED_LIBRARY_PREFIX}plumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX}")
-    set_target_properties(LAMMPS::PLUMED PROPERTIES IMPORTED_LOCATION ${INSTALL_DIR}/lib/${CMAKE_STATIC_LIBRARY_PREFIX}plumedWrapper${CMAKE_STATIC_LIBRARY_SUFFIX} INTERFACE_LINK_LIBRARIES "${CMAKE_DL_LIBS}")
+      BUILD_BYPRODUCTS ${PLUMED_BUILD_BYPRODUCTS}
+    )
+    ExternalProject_get_property(plumed_build INSTALL_DIR)
+    add_library(LAMMPS::PLUMED UNKNOWN IMPORTED)
+    add_dependencies(LAMMPS::PLUMED plumed_build)
+    if(PLUMED_MODE STREQUAL "STATIC")
+      set_target_properties(LAMMPS::PLUMED PROPERTIES IMPORTED_LOCATION ${INSTALL_DIR}/lib/${CMAKE_STATIC_LIBRARY_PREFIX}plumed${CMAKE_STATIC_LIBRARY_SUFFIX} INTERFACE_LINK_LIBRARIES "${PLUMED_LINK_LIBS};${CMAKE_DL_LIBS}")
+    elseif(PLUMED_MODE STREQUAL "SHARED")
+      set_target_properties(LAMMPS::PLUMED PROPERTIES IMPORTED_LOCATION ${INSTALL_DIR}/lib/${CMAKE_SHARED_LIBRARY_PREFIX}plumed${CMAKE_SHARED_LIBRARY_SUFFIX} INTERFACE_LINK_LIBRARIES "${INSTALL_DIR}/lib/${CMAKE_SHARED_LIBRARY_PREFIX}plumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX};${CMAKE_DL_LIBS}")
+    elseif(PLUMED_MODE STREQUAL "RUNTIME")
+      set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_COMPILE_DEFINITIONS "__PLUMED_DEFAULT_KERNEL=${INSTALL_DIR}/lib/${CMAKE_SHARED_LIBRARY_PREFIX}plumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX}")
+      set_target_properties(LAMMPS::PLUMED PROPERTIES IMPORTED_LOCATION ${INSTALL_DIR}/lib/${CMAKE_STATIC_LIBRARY_PREFIX}plumedWrapper${CMAKE_STATIC_LIBRARY_SUFFIX} INTERFACE_LINK_LIBRARIES "${CMAKE_DL_LIBS}")
+    endif()
+    set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_INCLUDE_DIRECTORIES ${INSTALL_DIR}/include)
+    file(MAKE_DIRECTORY ${INSTALL_DIR}/include)
+  else()
+    find_package(PkgConfig REQUIRED)
+    pkg_check_modules(PLUMED REQUIRED plumed)
+    add_library(LAMMPS::PLUMED INTERFACE IMPORTED)
+    if(PLUMED_MODE STREQUAL "STATIC")
+      include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.static)
+    elseif(PLUMED_MODE STREQUAL "SHARED")
+      include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.shared)
+    elseif(PLUMED_MODE STREQUAL "RUNTIME")
+      set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_COMPILE_DEFINITIONS "__PLUMED_DEFAULT_KERNEL=${PLUMED_LIBDIR}/${CMAKE_SHARED_LIBRARY_PREFIX}plumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX}")
+      include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.runtime)
+    endif()
+    set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_LINK_LIBRARIES "${PLUMED_LOAD}")
+    set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_INCLUDE_DIRECTORIES "${PLUMED_INCLUDE_DIRS}")
   endif()
-  set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_INCLUDE_DIRECTORIES ${INSTALL_DIR}/include)
-  file(MAKE_DIRECTORY ${INSTALL_DIR}/include)
-else()
-  find_package(PkgConfig REQUIRED)
-  pkg_check_modules(PLUMED REQUIRED plumed)
-  add_library(LAMMPS::PLUMED INTERFACE IMPORTED)
-  if(PLUMED_MODE STREQUAL "STATIC")
-    include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.static)
-  elseif(PLUMED_MODE STREQUAL "SHARED")
-    include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.shared)
-  elseif(PLUMED_MODE STREQUAL "RUNTIME")
-    set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_COMPILE_DEFINITIONS "__PLUMED_DEFAULT_KERNEL=${PLUMED_LIBDIR}/${CMAKE_SHARED_LIBRARY_PREFIX}plumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX}")
-    include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.runtime)
-  endif()
-  set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_LINK_LIBRARIES "${PLUMED_LOAD}")
-  set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_INCLUDE_DIRECTORIES "${PLUMED_INCLUDE_DIRS}")
 endif()
+
 target_link_libraries(lammps PRIVATE LAMMPS::PLUMED)

From 470581d4696912f5a756391195a8257422d7bd0c Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Mon, 10 Apr 2023 17:18:00 -0600
Subject: [PATCH 359/488] Organize sna method calls and clean up

---
 .../.compute_sna_grid_kokkos_impl.h.swo       | Bin 0 -> 49152 bytes
 src/KOKKOS/compute_sna_grid_kokkos.h          |   7 +-
 src/KOKKOS/compute_sna_grid_kokkos_impl.h     | 380 ++----------------
 src/KOKKOS/sna_kokkos_impl.h                  |  21 -
 src/ML-SNAP/compute_grid.cpp                  |   2 -
 src/ML-SNAP/compute_sna_grid.cpp              |  13 -
 6 files changed, 30 insertions(+), 393 deletions(-)
 create mode 100644 src/KOKKOS/.compute_sna_grid_kokkos_impl.h.swo

diff --git a/src/KOKKOS/.compute_sna_grid_kokkos_impl.h.swo b/src/KOKKOS/.compute_sna_grid_kokkos_impl.h.swo
new file mode 100644
index 0000000000000000000000000000000000000000..7f92a608886209c3570518c3c072aa00307d6609
GIT binary patch
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HcmV?d00001

diff --git a/src/KOKKOS/compute_sna_grid_kokkos.h b/src/KOKKOS/compute_sna_grid_kokkos.h
index 571e09742e..830601c0fb 100644
--- a/src/KOKKOS/compute_sna_grid_kokkos.h
+++ b/src/KOKKOS/compute_sna_grid_kokkos.h
@@ -72,7 +72,7 @@ struct TagCSNAGridComputeZi{};
 struct TagCSNAGridComputeBi{};
 struct TagCSNAGridTransformBi{}; // re-order blist from AoSoA to AoS
 struct TagCSNAGridLocalFill{}; // fill the gridlocal array
-struct TagCSNAGridLocalFill2{}; // fill the gridlocal array using same kinda loop as ComputeForce
+//struct TagCSNAGridLocalFill2{}; // fill the gridlocal array using same kinda loop as ComputeForce
 
 struct TagComputeSNAGridLoop{};
 struct TagComputeSNAGrid3D{};
@@ -214,10 +214,7 @@ class ComputeSNAGridKokkos : public ComputeSNAGrid {
   void operator() (TagCSNAGridTransformBi,const int iatom_mod, const int idxb, const int iatom_div) const;
 
   KOKKOS_INLINE_FUNCTION
-  void operator() (TagCSNAGridLocalFill,const typename Kokkos::TeamPolicy<DeviceType, TagCSNAGridLocalFill>::member_type& team) const;
-
-  KOKKOS_INLINE_FUNCTION
-  void operator() (TagCSNAGridLocalFill2,const int& ii) const;
+  void operator() (TagCSNAGridLocalFill,const int& ii) const;
 
  protected:
 
diff --git a/src/KOKKOS/compute_sna_grid_kokkos_impl.h b/src/KOKKOS/compute_sna_grid_kokkos_impl.h
index b37082ca5f..ec55b5fae4 100644
--- a/src/KOKKOS/compute_sna_grid_kokkos_impl.h
+++ b/src/KOKKOS/compute_sna_grid_kokkos_impl.h
@@ -47,8 +47,6 @@ namespace LAMMPS_NS {
 template<class DeviceType, typename real_type, int vector_length>
 ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::ComputeSNAGridKokkos(LAMMPS *lmp, int narg, char **arg) : ComputeSNAGrid(lmp, narg, arg)
 {
-  //respa_enable = 0;
-  printf("^^^ Begin ComputeSNAGridKokkos constructor\n");
   kokkosable = 1;
   atomKK = (AtomKokkos *) atom;
   execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
@@ -61,18 +59,7 @@ ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::ComputeSNAGridKokkos
 
   host_flag = (execution_space == Host);
 
-  // ComputeSNAGrid constructor allocates `map` so let's do same here.
-  // actually, let's move this down to init
-  //int n = atom->ntypes;
-  //printf("^^^ realloc d_map\n");
-  //MemKK::realloc_kokkos(d_map,"ComputeSNAGridKokkos::map",n+1);
- 
-
-  printf("^^^ wjelem[0]: %f\n", wjelem[0]);
-  printf("^^^ wjelem[1]: %f\n", wjelem[1]);
-  
-
-  printf("^^^^^ cutsq: %f\n", cutsq[1][1]);
+  // TODO: Extract cutsq in double loop below, no need for cutsq_tmp
 
   cutsq_tmp = cutsq[1][1];
 
@@ -83,31 +70,19 @@ ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::ComputeSNAGridKokkos
     }
   }
 
-
-  //memoryKK->create_kokkos(k_gridlocal,
-  //printf("^^^^^ gridlocal: %f\n", gridlocal[0][0][0][0]);
-
-
    // Set up element lists
-  printf("^^^ Begin kokkos reallocs with nelements = %d\n", nelements);
   MemKK::realloc_kokkos(d_radelem,"ComputeSNAGridKokkos::radelem",nelements);
   MemKK::realloc_kokkos(d_wjelem,"ComputeSNAGridKokkos:wjelem",nelements);
-  // pair snap kokkos uses `ncoeffall` in the following, inherits from original.
-  //MemKK::realloc_kokkos(d_coeffelem,"pair:coeffelem",nelements,ncoeff);
   MemKK::realloc_kokkos(d_sinnerelem,"ComputeSNAGridKokkos:sinnerelem",nelements);
   MemKK::realloc_kokkos(d_dinnerelem,"ComputeSNAGridKokkos:dinnerelem",nelements);
   // test
   MemKK::realloc_kokkos(d_test, "ComputeSNAGridKokkos::test", nelements);
 
   int n = atom->ntypes;
-  //printf("^^^ realloc d_map\n");
-  printf("^^^ n: %d\n", n);
   MemKK::realloc_kokkos(d_map,"ComputeSNAGridKokkos::map",n+1);
 
-  printf("^^^ begin mirrow view creation\n");
   auto h_radelem = Kokkos::create_mirror_view(d_radelem);
   auto h_wjelem = Kokkos::create_mirror_view(d_wjelem);
-  //auto h_coeffelem = Kokkos::create_mirror_view(d_coeffelem);
   auto h_sinnerelem = Kokkos::create_mirror_view(d_sinnerelem);
   auto h_dinnerelem = Kokkos::create_mirror_view(d_dinnerelem);
   auto h_map = Kokkos::create_mirror_view(d_map);
@@ -115,31 +90,20 @@ ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::ComputeSNAGridKokkos
   auto h_test = Kokkos::create_mirror_view(d_test);
   h_test(0) = 2.0;
 
-  printf("^^^ begin loop over elements, nelements = %d\n", nelements);
   // start from index 1 because of how compute sna/grid is
   for (int i = 1; i <= atom->ntypes; i++) {
-    printf("^^^^^ i %d\n", i);
     h_radelem(i-1) = radelem[i];
     h_wjelem(i-1) = wjelem[i];
-    printf("^^^^^ radelem wjelem %f %f\n", radelem[i], wjelem[i]);
-    printf("host^^^ radelem wjelem %f %f\n", h_radelem(i), h_wjelem(i));
     if (switchinnerflag){
       h_sinnerelem(i) = sinnerelem[i];
       h_dinnerelem(i) = dinnerelem[i];
     }
-    // pair snap kokkos uses `ncoeffall` in the following.
-    //for (int jcoeff = 0; jcoeff < ncoeff; jcoeff++) {
-    //  h_coeffelem(ielem,jcoeff) = coeffelem[ielem][jcoeff];
-    //}
   }
 
-  printf("^^^ begin loop over map\n");
-  // NOTE: At this point it's becoming obvious that compute sna grid is not like pair snap, where 
-  // some things like `map` get allocated regardless of chem flag.
+  // In pair snap some things like `map` get allocated regardless of chem flag.
   if (chemflag){ 
     for (int i = 1; i <= atom->ntypes; i++) {
       h_map(i) = map[i];
-      printf("%d\n", map[i]);
     }
   }
 
@@ -152,11 +116,9 @@ ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::ComputeSNAGridKokkos
   if (chemflag){
     Kokkos::deep_copy(d_map,h_map);
   }
-  // test
   Kokkos::deep_copy(d_test,h_test);
 
   double bytes =  MemKK::memory_usage(d_wjelem);
-  printf("^^^ bytes: %f\n", bytes);
 
   snaKK = SNAKokkos<DeviceType, real_type, vector_length>(rfac0,twojmax,
     rmin0,switchflag,bzeroflag,chemflag,bnormflag,wselfallflag,nelements,switchinnerflag);
@@ -171,10 +133,6 @@ template<class DeviceType, typename real_type, int vector_length>
 ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::~ComputeSNAGridKokkos()
 {
   if (copymode) return;
-
-  //memoryKK->destroy_kokkos(k_eatom,eatom);
-  //memoryKK->destroy_kokkos(k_vatom,vatom);
-  printf("^^^ Finish ComputeSNAGridKokkos destructor\n");
 }
 
 // Init
@@ -182,90 +140,10 @@ ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::~ComputeSNAGridKokko
 template<class DeviceType, typename real_type, int vector_length>
 void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::init()
 {
-  printf("^^^ Begin ComputeSNAGridKokkos init()\n");
-  // The part of pair_snap_kokkos_impl.h that allocates snap params is coeff(), and it 
-  // calls the original coeff function. So let's do that here: 
-
-  ComputeSNAGrid::init();
-
-  /*
-  // Set up element lists
-  printf("^^^ Begin kokkos reallocs\n");
-  MemKK::realloc_kokkos(d_radelem,"ComputeSNAGridKokkos::radelem",nelements);
-  MemKK::realloc_kokkos(d_wjelem,"ComputeSNAGridKokkos:wjelem",nelements);
-  // pair snap kokkos uses `ncoeffall` in the following, inherits from original.
-  //MemKK::realloc_kokkos(d_coeffelem,"pair:coeffelem",nelements,ncoeff);
-  MemKK::realloc_kokkos(d_sinnerelem,"ComputeSNAGridKokkos:sinnerelem",nelements);
-  MemKK::realloc_kokkos(d_dinnerelem,"ComputeSNAGridKokkos:dinnerelem",nelements);
-  int n = atom->ntypes;
-  //printf("^^^ realloc d_map\n");
-  printf("^^^ n: %d\n", n);
-  MemKK::realloc_kokkos(d_map,"ComputeSNAGridKokkos::map",n+1);
-
-  printf("^^^ begin mirrow view creation\n");
-  auto h_radelem = Kokkos::create_mirror_view(d_radelem);
-  auto h_wjelem = Kokkos::create_mirror_view(d_wjelem);
-  //auto h_coeffelem = Kokkos::create_mirror_view(d_coeffelem);
-  auto h_sinnerelem = Kokkos::create_mirror_view(d_sinnerelem);
-  auto h_dinnerelem = Kokkos::create_mirror_view(d_dinnerelem);
-  auto h_map = Kokkos::create_mirror_view(d_map);
-
-  printf("^^^ begin loop over elements, nelements = %d\n", nelements);
-  // start from index 1 because of how compute sna/grid is
-  for (int i = 1; i <= atom->ntypes; i++) {
-    printf("^^^^^ i %d\n", i);
-    h_radelem(i) = radelem[i];
-    h_wjelem(i) = wjelem[i];
-    printf("^^^^^ radelem wjelem %f %f\n", radelem[i], wjelem[i]);
-    printf("host^^^ radelem wjelem %f %f\n", h_radelem(i), h_wjelem(i));
-    if (switchinnerflag){
-      h_sinnerelem(i) = sinnerelem[i];
-      h_dinnerelem(i) = dinnerelem[i];
-    }
-    // pair snap kokkos uses `ncoeffall` in the following.
-    //for (int jcoeff = 0; jcoeff < ncoeff; jcoeff++) {
-    //  h_coeffelem(ielem,jcoeff) = coeffelem[ielem][jcoeff];
-    //}
-  }
-
-  printf("^^^ begin loop over map\n");
-  // NOTE: At this point it's becoming obvious that compute sna grid is not like pair snap, where 
-  // some things like `map` get allocated regardless of chem flag.
-  if (chemflag){ 
-    for (int i = 1; i <= atom->ntypes; i++) {
-      h_map(i) = map[i];
-      printf("%d\n", map[i]);
-    }
-  }
-
-  Kokkos::deep_copy(d_radelem,h_radelem);
-  Kokkos::deep_copy(d_wjelem,h_wjelem);
-  if (switchinnerflag){
-    Kokkos::deep_copy(d_sinnerelem,h_sinnerelem);
-    Kokkos::deep_copy(d_dinnerelem,h_dinnerelem);
-  }
-  if (chemflag){
-    Kokkos::deep_copy(d_map,h_map);
-  }
-
-  snaKK = SNAKokkos<DeviceType, real_type, vector_length>(rfac0,twojmax,
-    rmin0,switchflag,bzeroflag,chemflag,bnormflag,wselfallflag,nelements,switchinnerflag);
-  snaKK.grow_rij(0,0);
-  snaKK.init();
-  */
-
   if (host_flag) {
-
-    // The following lmp->kokkos will compile error with pointer to incomplete class type not allowed.
-    //if (lmp->kokkos->nthreads > 1)
-    //  error->all(FLERR,"Compute style sna/grid/kk can currently only run on a single "
-    //                     "CPU thread");
-
-    //ComputeSNAGrid::init();
     return;
   }
-
-  printf("^^^ Finished ComputeSNAGridKokkos init\n");
+  ComputeSNAGrid::init();
 
 }
 
@@ -274,11 +152,10 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::init()
 template<class DeviceType, typename real_type, int vector_length>
 void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::setup()
 {
+
   // Do not call ComputeGrid::setup(), we don't wanna allocate the grid array there.
   // Instead, call ComputeGrid::set_grid_global and set_grid_local to set the n indices.
-  //ComputeGrid::setup();
-  printf("^^^^^ SETUP!\n");
-  //printf("^^^^^ gridlocal: %f\n", gridlocal[0][0][0][0]);
+
   ComputeGrid::set_grid_global();
   ComputeGrid::set_grid_local();
   
@@ -303,20 +180,7 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::setup()
 template<class DeviceType, typename real_type, int vector_length>
 void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::compute_array()
 {
-  printf("^^^ Begin ComputeSNAGridKokkos compute_array()\n");
-
-  if (DeviceType::in_parallel()) {
-    printf("^^^ compute_array() is a host function\n");
-  } else {
-    printf("^^^ compute_array() is not a host function\n");
-  }
-
   if (host_flag) {
-    /*
-    atomKK->sync(Host,X_MASK|F_MASK|TYPE_MASK);
-    PairSNAP::compute(eflag_in,vflag_in);
-    atomKK->modified(Host,F_MASK);
-    */
     return;
   }
 
@@ -325,53 +189,26 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::compute_array()
   zlen = nzhi-nzlo+1;
   ylen = nyhi-nylo+1;
   xlen = nxhi-nxlo+1;
-  printf("^^^ nzlo nzhi nylo nyhi nxlo nxhi: %d %d %d %d %d %d\n", nzlo, nzhi, nylo, nyhi, nxlo, nxhi);
   total_range = (nzhi-nzlo+1)*(nyhi-nylo+1)*(nxhi-nxlo+1);
 
   atomKK->sync(execution_space,X_MASK|F_MASK|TYPE_MASK);
   x = atomKK->k_x.view<DeviceType>();
-  // This will error because trying to access host view on the device:
-  //printf("x(0,0): %f\n", x(0,0));
   type = atomKK->k_type.view<DeviceType>();
   k_cutsq.template sync<DeviceType>();
 
-
-  MemKK::realloc_kokkos(d_ninside,"PairSNAPKokkos:ninside",total_range);
-
-  //printf("^^^ nzlo nzhi nylo nyhi nxlo nxhi: %d %d %d %d %d %d\n", nzlo, nzhi, nylo, nyhi, nxlo, nxhi);
-  
   // Pair snap/kk uses grow_ij with some max number of neighs but compute sna/grid uses total 
   // number of atoms.
-  
-  //const int ntotal = atomKK->nlocal + atomKK->nghost;
+
   ntotal = atomKK->nlocal + atomKK->nghost;
-  //printf("^^^ ntotal:  %d\n", ntotal);
+  // Allocate view for number of neighbors per grid point
+  MemKK::realloc_kokkos(d_ninside,"ComputeSNAGridKokkos:ninside",total_range);
 
-  // ensure rij, inside, and typej are of size jnum
-  // snaKK.grow_rij(int, int) requires 2 args where one is a chunksize.
-
-  chunk_size = MIN(chunksize, total_range); // "chunksize" variable is set by user
-  //printf("^^^ chunk_size: %d\n", chunk_size);
+  // "chunksize" variable is default 32768 in compute_sna_grid.cpp, and set by user 
+  chunk_size = MIN(chunksize, total_range);
   snaKK.grow_rij(chunk_size, ntotal);
 
-  // Launch 3 teams of the maximum number of threads per team
-  //const int team_size_max = team_policy(3, 1).team_size_max(
-  //    TagCSNAGridTeamPolicy, Kokkos::ParallelForTag());
-  //typename Kokkos::TeamPolicy<DeviceType, TagCSNAGridTeamPolicy> team_policy_test(3,1);
-
-  // Using custom policy:
-  /* 
-  CSNAGridTeamPolicy<DeviceType, team_size_compute_neigh ,TagCSNAGridTeam> team_policy(chunk_size,team_size_compute_neigh,vector_length);
-  //team_policy = team_policy.set_scratch_size(0, Kokkos::PerTeam(scratch_size));
-  Kokkos::parallel_for("TeamPolicy",team_policy,*this);
-  */
-
-
-  chunk_size = total_range; 
-  printf("%d %d %d\n", chunk_size, team_size_compute_neigh, vector_length);
-  // team_size_compute_neigh is defined in `pair_snap_kokkos.h`
-
-
+  //chunk_size = total_range;
+ 
   // Pre-compute ceil(chunk_size / vector_length) for code cleanliness
   const int chunk_size_div = (chunk_size + vector_length - 1) / vector_length;
 
@@ -443,7 +280,6 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::compute_array()
   }
 
   //Compute bispectrum in AoSoA data layout, transform Bi
-  //if (quadraticflag || eflag) {
 
   //ComputeZi
   const int idxz_max = snaKK.idxz_max;
@@ -465,33 +301,12 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::compute_array()
       policy_transform_bi({0,0,0},{vector_length,idxb_max,chunk_size_div},{vector_length,tile_size_transform_bi,1});
   Kokkos::parallel_for("TransformBi",policy_transform_bi,*this);
 
-  //Looks like best way to grab blist is in a parallel_for
-
-  //GridFill
-  /* 
+  // Fill the grid array with bispectrum values
   {
-    int scratch_size = scratch_size_helper<int>(team_size_compute_neigh * ntotal);
-
-    SnapAoSoATeamPolicy<DeviceType, team_size_compute_neigh, TagCSNAGridLocalFill> 
-      policy_fill(chunk_size, team_size_compute_neigh, vector_length);
-    policy_fill = policy_fill.set_scratch_size(0, Kokkos::PerTeam(scratch_size));
-    Kokkos::parallel_for("GridLocalFill",policy_fill,*this);
-  }
-  */
-
-  //GridFill2
-  {
-    typename Kokkos::RangePolicy<DeviceType,TagCSNAGridLocalFill2> policy_fill(0,chunk_size);
+    typename Kokkos::RangePolicy<DeviceType,TagCSNAGridLocalFill> policy_fill(0,chunk_size);
     Kokkos::parallel_for(policy_fill, *this);
   }
 
-
-  // populate the gridlocal array
-  // best to do parallel loop over grid points again
-  // ...
-
-  // d_grid(0,0) = 1.0; // attempt to access inaccessible memory space
-
   k_gridlocal.template modify<DeviceType>();
   k_gridlocal.template sync<LMPHostType>();
 
@@ -500,9 +315,6 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::compute_array()
 
   k_gridall.template modify<DeviceType>();
   k_gridall.template sync<LMPHostType>();
-  
-
-  printf("^^^ End ComputeSNAGridKokkos compute_array()\n");
 }
 
 /* ----------------------------------------------------------------------
@@ -517,16 +329,8 @@ template<class DeviceType, typename real_type, int vector_length>
 KOKKOS_INLINE_FUNCTION
 void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridComputeNeigh,const typename Kokkos::TeamPolicy<DeviceType,TagCSNAGridComputeNeigh>::member_type& team) const {
 
-  // this function is following the same procedure in ComputeNeigh of PairSNAPKokkos
-  //printf("d_wjelem[1]: %f %f %f %f\n", d_wjelem[1], d_wjelem[0], d_wjelem(1), d_wjelem(0));
-  //artificially set values here since we can't get the deep_copy to work
-  //d_wjelem[1] = 1.0;
-  //d_radelem[1] = 0.5;
-  //printf("%f\n", rnd_cutsq(1,1));
-
-  //Print the test view to see that the deep copy works:
-  //printf("%f\n", d_test(0));
-
+  // This function follows similar procedure as ComputeNeigh of PairSNAPKokkos.
+  // Main difference is that we don't use the neighbor class or neighbor variables here.
 
   SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
 
@@ -534,14 +338,11 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
   // team_rank : rank of thread in this team
   // league_rank : rank of team in this league
   // team_size : number of threads in this team
-  //printf("%d %d %d\n", team.team_rank(), team.league_rank(), team.team_size());
 
   // extract loop index
   int ii = team.team_rank() + team.league_rank() * team.team_size();
   if (ii >= chunk_size) return;
 
-  //d_gridall(ii,0) = 100.0;
-
   // get a pointer to scratch memory
   // This is used to cache whether or not an atom is within the cutoff.
   // If it is, type_cache is assigned to the atom type.
@@ -549,11 +350,8 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
   const int tile_size = ntotal; // number of elements per thread
   const int team_rank = team.team_rank();
   const int scratch_shift = team_rank * tile_size; // offset into pointer for entire team
-  //printf("ntotal scratch_shift: %d %d\n", ntotal, scratch_shift);
   int* type_cache = (int*)team.team_shmem().get_shmem(team.team_size() * tile_size * sizeof(int), 0) + scratch_shift;
 
-  //printf("ii: %d\n", ii);
-
   // convert to grid indices
 
   int iz = ii/(xlen*ylen);
@@ -565,10 +363,10 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
   ix += nxlo;
 
   double xgrid[3];
-  //int igrid = iz * (nx * ny) + iy * nx + ix;
 
-  // these end up being the same...?
-  //printf("ii igrid: %d %d\n", ii, igrid);
+  // index ii already captures the proper grid point
+  // int igrid = iz * (nx * ny) + iy * nx + ix;
+  // printf("ii igrid: %d %d\n", ii, igrid);
 
   // grid2x converts igrid to ix,iy,iz like we've done before
   //grid2x(igrid, xgrid);
@@ -578,7 +376,6 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
   const F_FLOAT xtmp = xgrid[0];
   const F_FLOAT ytmp = xgrid[1];
   const F_FLOAT ztmp = xgrid[2];
-  //printf("rtmp: %f %f %f\n", xtmp, ytmp, ztmp);
 
   // currently, all grid points are type 1
   // not clear what a better choice would be
@@ -589,19 +386,14 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
   const double radi = d_radelem[ielem];
 
   // We need a DomainKokkos::lamda2x parallel for loop here, but let's ignore for now.
+  // The purpose here is to transform for triclinic boxes.
   if (triclinic){
     printf("We are triclinic %f %f %f\n", xtmp, ytmp, ztmp);
-  } else {
-    //printf("We are not triclinic\n");
-  }
-
-  // can check xgrid positions with original
-  //printf("%f %f %f\n", xgrid[0], xgrid[1], xgrid[2]);
+  } 
 
   // Compute the number of neighbors, store rsq
   int ninside = 0;
   // want to loop over ntotal... keep getting seg fault when accessing type_cache[j]?
-  //printf("ntotal: %d\n", ntotal);
   Kokkos::parallel_reduce(Kokkos::ThreadVectorRange(team,ntotal),
     [&] (const int j, int& count) {
 
@@ -621,24 +413,15 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
     const F_FLOAT dx = x(j,0) - xtmp;
     const F_FLOAT dy = x(j,1) - ytmp;
     const F_FLOAT dz = x(j,2) - ztmp;
-    //printf("dx: %f\n", dx);
 
-    //const double rsq = delx * delx + dely * dely + delz * delz;
     int jtype = type(j);
-    //printf("jtype: %d\n", jtype);
-    //int jelem = 0;
-    //if (rsq < cutsq[jtype][jtype] && rsq > 1e-20) {
     const F_FLOAT rsq = dx*dx + dy*dy + dz*dz;
 
-    //if (rsq >= cutsq_tmp){
     // don't include atoms that share location with grid point
-    if (rsq >= rnd_cutsq(itype,jtype) || rsq < 1e-10) {
+    if (rsq >= rnd_cutsq(itype,jtype) || rsq < 1e-20) {
       jtype = -1; // use -1 to signal it's outside the radius
-    } else {
-      //printf("jtype rsq rnd_cutsq: %d %.11f %f\n", jtype, rsq, rnd_cutsq(itype, jtype));
-    }
+    } 
 
-    //printf("j: %d\n", j);
     type_cache[j] = jtype;
 
     if (jtype >= 0)
@@ -646,12 +429,9 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
 
   }, ninside);
 
-  //printf("ninside: %d\n", ninside);
-
   d_ninside(ii) = ninside; 
-  //printf("%d\n", d_ninside(ii));
 
-  // TODO: Make sure itype is appropriate instead of ielem
+  // TODO: Adjust for multi-element, currently we set jelem = 0 regardless of type.
   Kokkos::parallel_scan(Kokkos::ThreadVectorRange(team,ntotal),
     [&] (const int j, int& offset, bool final) {
 
@@ -663,45 +443,16 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
         const F_FLOAT dy = x(j,1) - ytmp;
         const F_FLOAT dz = x(j,2) - ztmp;
         int jtype = type(j);
-        //printf("jtype: %d\n", jtype);
-        if (dx==0 && dy==0 && dz==0){
-          printf("rij: %f %f %f\n", xtmp, ytmp, ztmp);
-        }
         int jelem = 0;
         if (chemflag) jelem = d_map[jtype];
-        //d_wjelem[jelem] = 1.0;
-        //d_radelem[jelem] = 1.0;
         my_sna.rij(ii,offset,0) = static_cast<real_type>(dx);
         my_sna.rij(ii,offset,1) = static_cast<real_type>(dy);
         my_sna.rij(ii,offset,2) = static_cast<real_type>(dz);
         // pair snap uses jelem here, but we use jtype, see compute_sna_grid.cpp
         // actually since the views here have values starting at 0, let's use jelem
         my_sna.wj(ii,offset) = static_cast<real_type>(d_wjelem[jelem]);
-        //my_sna.rcutij(ii,offset) = static_cast<real_type>((radi + d_radelem[jtype])*rcutfac);
         my_sna.rcutij(ii,offset) = static_cast<real_type>((2.0 * d_radelem[jelem])*rcutfac);
         my_sna.inside(ii,offset) = j;
-
-        //printf("%f\n", my_sna.wj(ii,offset));
-
-        //printf("jelem: %d\n", jelem);
-        //printf("rij: %f %f %f\n", dx, dy, dz);
-        //printf("params: %f %f %f\n", d_wjelem[jtype], d_radelem[jtype], rcutfac);
-        //printf("%f %f %f\n", my_sna.rij(ii,offset,0), my_sna.rij(ii,offset,1), my_sna.rij(offset,2));
-        //printf("%f %f %f\n", my_sna.wj(ii,offset), my_sna.rcutij(ii,offset), my_sna.inside(ii,offset));
-        // we can't use std::cout on device code, maybe make another function for this?
-        //std::cout << my_sna.rij(ii,offset,0) << std::endl;
-        //printf("%f %f %f\n", dx, dy, dz);
-        // apparently isnan is also a host function and not allowed here...
-        /*
-        if (isnan(dx) || isnan(dy) || isnan(dz)){
-          printf("Found a nan!\n");
-        }
-        if (isnan(d_wjelem[jelem]) || isnan(radi) || isnan(d_radelem[jelem]) || isnan(rcutfac) || isnan(j)){
-          printf("Found a nan 2!\n");
-        }
-        */
-        // Our best bet is to make another non-host function for printing
-
         if (switchinnerflag) {
           my_sna.sinnerij(ii,offset) = 0.5*(d_sinnerelem[ielem] + d_sinnerelem[jelem]);
           my_sna.dinnerij(ii,offset) = 0.5*(d_dinnerelem[ielem] + d_dinnerelem[jelem]);
@@ -722,24 +473,12 @@ KOKKOS_INLINE_FUNCTION
 void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridComputeCayleyKlein,const int iatom_mod, const int jnbor, const int iatom_div) const {
   SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
 
-  //printf("^^^ ComputeCayleyKlein\n");
-
-  /*
-  if (DeviceType::in_parallel()) {
-    printf("operator() of TagCSNAGridComputeCayleyKlein is a host function\n");
-  } else {
-    printf("operator() of TagCSNAGridComputeCayleyKlein is not a host function\n");
-  }
-  */
-
   const int ii = iatom_mod + iatom_div * vector_length;
   if (ii >= chunk_size) return;
 
-  const int ninside = d_ninside(ii); // use d_ninside or ntotal?
+  const int ninside = d_ninside(ii);
   if (jnbor >= ninside) return;
 
-  //printf("ninside: %d\n", ninside);
-
   my_sna.compute_cayley_klein(iatom_mod,jnbor,iatom_div);
 }
 
@@ -752,7 +491,7 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
   if (ii >= chunk_size) return;
 
   int itype = type(ii);
-  //int ielem = d_map[itype];
+  // force ielem to be zero (i.e. type 1) per `compute_sna_grid.cpp`
   int ielem = 0;
 
   my_sna.pre_ui(iatom_mod, j, ielem, iatom_div);
@@ -777,7 +516,7 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
     const int ii = iatom_mod + vector_length * iatom_div;
     if (ii >= chunk_size) return;
 
-    const int ninside = d_ninside(ii); // use ntotal or d_ninside?
+    const int ninside = d_ninside(ii);
     if (jj >= ninside) return;
 
     my_sna.compute_ui_small(team, iatom_mod, jbend, jj, iatom_div);
@@ -827,7 +566,6 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
 
     auto utot_re = my_sna.ulisttot_re_pack(iatom_mod, mapper.idxu_half, ielem, iatom_div);
     auto utot_im = my_sna.ulisttot_im_pack(iatom_mod, mapper.idxu_half, ielem, iatom_div);
-    //printf("^^^ utot: %f %f\n", utot_re, utot_im);
 
     if (mapper.flip_sign == 1){
       utot_im = -utot_im;
@@ -893,41 +631,7 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
 
 template<class DeviceType, typename real_type, int vector_length>
 KOKKOS_INLINE_FUNCTION
-void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridLocalFill,const typename Kokkos::TeamPolicy<DeviceType,TagCSNAGridLocalFill>::member_type& team) const {
-
-  // this function is following the same procedure in ComputeNeigh so that we can fill the grid
-
-  SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
-
-  // basic quantities associated with this team:
-  // team_rank : rank of thread in this team
-  // league_rank : rank of team in this league
-  // team_size : number of threads in this team
-  //printf("%d %d %d\n", team.team_rank(), team.league_rank(), team.team_size());
-
-  // extract loop index
-  int ii = team.team_rank() + team.league_rank() * team.team_size();
-  if (ii >= chunk_size) return;
-
-  //d_gridall(ii,0) = 100.0;
-
-  const auto idxb_max = snaKK.idxb_max;
-
-  // linear contributions
-  
-
-
-  for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
-    const auto idxb = icoeff % idxb_max;
-    const auto idx_chem = icoeff / idxb_max;
-    d_gridall(ii,icoeff) = my_sna.blist(ii,idx_chem,idxb);
-  }
-
-}
-
-template<class DeviceType, typename real_type, int vector_length>
-KOKKOS_INLINE_FUNCTION
-void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridLocalFill2, const int& ii) const {
+void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridLocalFill, const int& ii) const {
   SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
 
   const auto idxb_max = snaKK.idxb_max;
@@ -937,39 +641,11 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
   for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
     const auto idxb = icoeff % idxb_max;
     const auto idx_chem = icoeff / idxb_max;
-    //printf("blist: %f\n", my_sna.blist(ii,idx_chem,idxb));
     d_gridall(ii,icoeff) = my_sna.blist(ii,idx_chem,idxb);
-
-    if (icoeff == 0){
-      //printf("%f\n", my_sna.blist(ii,idx_chem,idxb));
-    }
   }
 
 }
 
-/*
-template<class DeviceType, typename real_type, int vector_length>
-KOKKOS_INLINE_FUNCTION
-void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridComputeNeigh,const typename Kokkos::TeamPolicy<DeviceType,TagCSNAGridComputeNeigh>::member_type& team) const {
-
-
-}
-*/
-
-/* ----------------------------------------------------------------------
-   Begin routines that are unique to the CPU codepath. These do not take
-   advantage of AoSoA data layouts, but that could be a good point of
-   future optimization and unification with the above kernels. It's unlikely
-   that scratch memory optimizations will ever be useful for the CPU due to
-   different arithmetic intensity requirements for the CPU vs GPU.
-------------------------------------------------------------------------- */
-
-template<class DeviceType, typename real_type, int vector_length>
-KOKKOS_INLINE_FUNCTION
-void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (TagComputeSNAGridLoopCPU,const int& ii) const {
-
-}
-
 /* ----------------------------------------------------------------------
    utility functions
 ------------------------------------------------------------------------- */
diff --git a/src/KOKKOS/sna_kokkos_impl.h b/src/KOKKOS/sna_kokkos_impl.h
index 55256f60cd..258fcb97a8 100644
--- a/src/KOKKOS/sna_kokkos_impl.h
+++ b/src/KOKKOS/sna_kokkos_impl.h
@@ -393,14 +393,9 @@ void SNAKokkos<DeviceType, real_type, vector_length>::compute_cayley_klein(const
   const real_type z0 = r * cs / sn;
   const real_type dz0dr = z0 / r - (r*rscale0) * (rsq + z0 * z0) / rsq;
 
-  //printf("jnbor: %d %f %f %f %f %f\n", jnbor, x,y,z, rfac0, rcut);
-  //printf("%f %f %f %f %f %f %f\n", rscale0, r, rmin0, theta0, sn, cs, z0);
-  //printf("%f %f %f %f %f\n", x, y, z, rcut, rmin0);
-
   const real_type wj_local = wj(iatom, jnbor);
   real_type sfac, dsfac;
   compute_s_dsfac(r, rcut, sinner, dinner, sfac, dsfac);
-  //printf("^^^ sfac wj_local: %f %f\n", sfac, wj_local);
   sfac *= wj_local;
   dsfac *= wj_local;
 
@@ -521,8 +516,6 @@ void SNAKokkos<DeviceType, real_type, vector_length>::compute_ui_small(const typ
   const complex b = b_pack(iatom_mod, jnbor, iatom_div);
   const real_type sfac = sfac_pack(iatom_mod, jnbor, iatom_div, 0);
 
-  //printf("^^^ %f %f %f %f %f\n", a.re, a.im, b.re, b.im, sfac);
-
   const int jelem = element(iatom_mod + vector_length * iatom_div, jnbor);
 
   // we need to "choose" when to bend
@@ -609,7 +602,6 @@ void SNAKokkos<DeviceType, real_type, vector_length>::evaluate_ui_jbend(const Wi
       ulist_accum.im = -rootpq * (b.re * ulist_prev.im - b.im * ulist_prev.re);
 
     }
-    //printf("^^^ ulist %f %f\n", ulist_accum.re, ulist_accum.im);
 
     ulist_wrapper.set(ma, ulist_accum);
   }
@@ -651,7 +643,6 @@ void SNAKokkos<DeviceType, real_type, vector_length>::evaluate_ui_jbend(const Wi
     }
 
     ulist_wrapper.set(ma, ulist_accum);
-    //printf("^^^ ulist_accum: %f %f\n", ulist_accum.re, ulist_accum.im);
     mb++;
   }
 
@@ -660,15 +651,10 @@ void SNAKokkos<DeviceType, real_type, vector_length>::evaluate_ui_jbend(const Wi
 
   for (int ma = 0; ma < j; ma++) {
     const complex ulist_prev = ulist_wrapper.get(ma);
-    //printf("ulist_prev %f %f\n", ulist_prev.re, ulist_prev.im);
 
     // atomic add the previous level here
     Kokkos::atomic_add(&(ulisttot_re_pack(iatom_mod, jjup + ma, jelem, iatom_div)), ulist_prev.re * sfac);
     Kokkos::atomic_add(&(ulisttot_im_pack(iatom_mod, jjup + ma, jelem, iatom_div)), ulist_prev.im * sfac);
-
-    // see if we can see this value
-    //printf("^^^ %f\n", ulisttot_re_pack(iatom_mod, jjup + ma, jelem, iatom_div));
-    //printf("^^^ sfac: %f\n", sfac);
   }
 
 }
@@ -759,7 +745,6 @@ void SNAKokkos<DeviceType, real_type, vector_length>::compute_bi(const int& iato
 
             const complex utot = ulisttot_pack(iatom_mod, jju_index, elem3, iatom_div);
             const complex zloc = zlist_pack(iatom_mod, jjz_index, idouble, iatom_div);
-            //printf("^^^ %f %f %f %f\n", utot.re, zloc.re, utot.im, zloc.im); 
             sumzu_temp += utot.re * zloc.re + utot.im * zloc.im;
 
           }
@@ -784,7 +769,6 @@ void SNAKokkos<DeviceType, real_type, vector_length>::compute_bi(const int& iato
             sumzu -= bzero[j];
           }
         }
-        //printf("%f\n", sumzu);
         blist_pack(iatom_mod, jjb, itriple, iatom_div) = sumzu;
             //} // end loop over j
           //} // end loop over j1, j2
@@ -885,7 +869,6 @@ typename SNAKokkos<DeviceType, real_type, vector_length>::complex SNAKokkos<Devi
   int jju1 = idxu_block[j1] + (j1+1)*mb1min;
   int jju2 = idxu_block[j2] + (j2+1)*mb2max;
   int icgb = mb1min*(j2+1) + mb2max;
-  //printf("^^^ na nb: %d %d\n", na, nb);
   #ifdef LMP_KK_DEVICE_COMPILE
   #pragma unroll
   #endif
@@ -903,7 +886,6 @@ typename SNAKokkos<DeviceType, real_type, vector_length>::complex SNAKokkos<Devi
       const complex utot2 = ulisttot_pack(iatom_mod, jju2+ma2, elem2, iatom_div);
       const real_type cgcoeff_a = cgblock[icga];
       const real_type cgcoeff_b = cgblock[icgb];
-      //printf("^^^ utot %f %f %f %f\n", utot1.re, utot1.im, utot2.re, utot2.im);
       ztmp.re += cgcoeff_a * cgcoeff_b * (utot1.re * utot2.re - utot1.im * utot2.im);
       ztmp.im += cgcoeff_a * cgcoeff_b * (utot1.re * utot2.im + utot1.im * utot2.re);
       ma1++;
@@ -921,7 +903,6 @@ typename SNAKokkos<DeviceType, real_type, vector_length>::complex SNAKokkos<Devi
     ztmp.re *= scale;
     ztmp.im *= scale;
   }
-  //printf("^^^ ztmp.re ztmp.im: %f %f\n", ztmp.re, ztmp.im);
 
   return ztmp;
 }
@@ -2315,8 +2296,6 @@ void SNAKokkos<DeviceType, real_type, vector_length>::compute_s_dsfac(const real
   constexpr real_type zero = static_cast<real_type>(0.0);
   constexpr real_type onehalf = static_cast<real_type>(0.5);
 
-  //printf("^^^ flags: %d %d\n", switch_flag, switch_inner_flag);
-
   if (switch_flag == 0) { sfac_outer = zero; dsfac_outer = zero; }
   else if (switch_flag == 1) {
     if (r <= rmin0) { sfac_outer = one; dsfac_outer = zero; }
diff --git a/src/ML-SNAP/compute_grid.cpp b/src/ML-SNAP/compute_grid.cpp
index ad70df30e8..12135c705d 100644
--- a/src/ML-SNAP/compute_grid.cpp
+++ b/src/ML-SNAP/compute_grid.cpp
@@ -57,7 +57,6 @@ ComputeGrid::ComputeGrid(LAMMPS *lmp, int narg, char **arg) :
 
 ComputeGrid::~ComputeGrid()
 {
-  printf("^^^ begin ComputeGrid destructor\n");
   if (copymode) return;
   deallocate();
 }
@@ -113,7 +112,6 @@ void ComputeGrid::assign_coords_all()
 void ComputeGrid::allocate()
 {
   // allocate arrays
-  printf("^^^^^^^^^^^^^^^ ComputeGrid::allocate()\n");
   memory->create(grid, size_array_rows, size_array_cols, "grid:grid");
   memory->create(gridall, size_array_rows, size_array_cols, "grid:gridall");
   if (nxlo <= nxhi && nylo <= nyhi && nzlo <= nzhi) {
diff --git a/src/ML-SNAP/compute_sna_grid.cpp b/src/ML-SNAP/compute_sna_grid.cpp
index 9125b7dcd4..95c3fa70a8 100644
--- a/src/ML-SNAP/compute_sna_grid.cpp
+++ b/src/ML-SNAP/compute_sna_grid.cpp
@@ -31,7 +31,6 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
   // skip over arguments used by base class
   // so that argument positions are identical to
   // regular per-atom compute
-  printf("^^^ inside compute sna grid constructor\n");
   arg += nargbase;
   narg -= nargbase;
 
@@ -71,7 +70,6 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
   for (int i = 0; i < ntypes; i++) radelem[i + 1] = utils::numeric(FLERR, arg[6 + i], false, lmp);
   for (int i = 0; i < ntypes; i++) {
     wjelem[i + 1] = utils::numeric(FLERR, arg[6 + ntypes + i], false, lmp);
-    printf("^^^^^ ComputeSNAGrid wj: %f\n", wjelem[i+1]);
   }
 
   // construct cutsq
@@ -116,7 +114,6 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
       quadraticflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "chem") == 0) {
-      printf("^^^ chem flag, creating map\n");
       if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
       chemflag = 1;
       memory->create(map, ntypes + 1, "compute_sna_grid:map");
@@ -188,15 +185,10 @@ ComputeSNAGrid::~ComputeSNAGrid()
 {
   if (copymode) return;
 
-  printf("^^^ begin ComputeSNAGrid destructor\n");
   memory->destroy(radelem);
-  printf("^^^^ CSG 1\n");
   memory->destroy(wjelem);
-  printf("^^^^ CSG 2\n");
   memory->destroy(cutsq);
-  printf("^^^^ CSG 3\n");
   delete snaptr;
-  printf("^^^^ CSG 4\n");
   if (chemflag) memory->destroy(map);
 }
 
@@ -207,15 +199,12 @@ void ComputeSNAGrid::init()
   if ((modify->get_compute_by_style("^sna/grid$").size() > 1) && (comm->me == 0))
     error->warning(FLERR, "More than one instance of compute sna/grid");
   snaptr->init();
-
-  printf("^^^ finished ComputeSNAGrid init()\n");
 }
 
 /* ---------------------------------------------------------------------- */
 
 void ComputeSNAGrid::compute_array()
 {
-  printf("^^^ inside ComputeSNAGrid compute_array()\n");
 
   invoked_array = update->ntimestep;
 
@@ -226,8 +215,6 @@ void ComputeSNAGrid::compute_array()
   int *const type = atom->type;
   const int ntotal = atom->nlocal + atom->nghost;
 
-  printf("^^^ ntotal: %d\n", ntotal);
-
   // ensure rij, inside, and typej are of size jnum
 
   snaptr->grow_rij(ntotal);

From 4cf642b5268ef96cee3073d3b135a83bbeebd467 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 22 Apr 2023 12:12:38 -0400
Subject: [PATCH 360/488] correct docs for fix edpd/source and fix tdpd/source

---
 doc/src/fix_dpd_source.rst | 37 +++++++++++++++++++++----------------
 1 file changed, 21 insertions(+), 16 deletions(-)

diff --git a/doc/src/fix_dpd_source.rst b/doc/src/fix_dpd_source.rst
index ef1a70c3d4..edf7166a19 100644
--- a/doc/src/fix_dpd_source.rst
+++ b/doc/src/fix_dpd_source.rst
@@ -22,12 +22,12 @@ Syntax
 
   .. parsed-literal::
 
-       *sphere* values = cx,cy,cz,radius,source
+       *sphere* args = cx cy cz radius source
          cx,cy,cz = x,y,z center of spherical domain (distance units)
          radius = radius of a spherical domain (distance units)
          source = heat source or concentration source (flux units, see below)
-       *cuboid* values = cx,cy,cz,dLx,dLy,dLz,source
-         cx,cy,cz = x,y,z lower left corner of a cuboid domain (distance units)
+       *cuboid* values = cx cy cz dLx dLy dLz source
+         cx,cy,cz = x,y,z center of a cuboid domain (distance units)
          dLx,dLy,dLz = x,y,z side length of a cuboid domain (distance units)
          source = heat source or concentration source (flux units, see below)
 
@@ -57,37 +57,42 @@ heat conduction with a source term (see Fig.12 in :ref:`(Li2014) <Li2014b>`)
 or diffusion with a source term (see Fig.1 in :ref:`(Li2015) <Li2015b>`), as
 an analog of a periodic Poiseuille flow problem.
 
-If the *sphere* keyword is used, the *cx,cy,cz,radius* defines a
-spherical domain to apply the source flux to.
+If the *sphere* keyword is used, the *cx, cy, cz, radius* values define
+a spherical domain to apply the source flux to.
 
-If the *cuboid* keyword is used, the *cx,cy,cz,dLx,dLy,dLz* defines a
-cuboid domain to apply the source flux to.
+If the *cuboid* keyword is used, the *cx, cy, cz, dLx, dLy, dLz* define
+a cuboid domain to apply the source flux to.
 
 ----------
 
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-No information about this fix is written to :doc:`binary restart files <restart>`.  None of the :doc:`fix_modify <fix_modify>` options
-are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various :doc:`output commands <Howto_output>`.
-No parameter of this fix can be used with the *start/stop* keywords of
-the :doc:`run <run>` command.  This fix is not invoked during :doc:`energy minimization <minimize>`.
+No information of these fixes is written to :doc:`binary restart files
+<restart>`.  None of the :doc:`fix_modify <fix_modify>` options are
+relevant to these fixes.  No global or per-atom quantities are stored by
+these fixes for access by various :doc:`output commands <Howto_output>`.
+No parameter of these fixes can be used with the *start/stop* keywords
+of the :doc:`run <run>` command.  These fixes are not invoked during
+:doc:`energy minimization <minimize>`.
 
 Restrictions
 """"""""""""
 
-This fix is part of the DPD-MESO package. It is only enabled if
-LAMMPS was built with that package. See the :doc:`Build package <Build_package>` page for more info.
+These fixes are part of the DPD-MESO package.  They are only enabled if
+LAMMPS was built with that package.  See the :doc:`Build package
+<Build_package>` page for more info.
 
-Fix *edpd/source* must be used with the :doc:`pair_style edpd <pair_mesodpd>` command.  Fix *tdpd/source* must be used with the
+Fix *edpd/source* must be used with the :doc:`pair_style edpd
+<pair_mesodpd>` command.  Fix *tdpd/source* must be used with the
 :doc:`pair_style tdpd <pair_mesodpd>` command.
 
 Related commands
 """"""""""""""""
 
 :doc:`pair_style edpd <pair_mesodpd>`, :doc:`pair_style tdpd <pair_mesodpd>`,
-:doc:`compute edpd/temp/atom <compute_edpd_temp_atom>`, :doc:`compute tdpd/cc/atom <compute_tdpd_cc_atom>`
+:doc:`compute edpd/temp/atom <compute_edpd_temp_atom>`,
+:doc:`compute tdpd/cc/atom <compute_tdpd_cc_atom>`
 
 Default
 """""""

From 4acca38a6531886303b97a5ded655aee68fa6e9f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 22 Apr 2023 12:19:37 -0400
Subject: [PATCH 361/488] remove text that only applies to newer LAMMPS
 versions

---
 doc/src/angle_table.rst | 9 +++------
 1 file changed, 3 insertions(+), 6 deletions(-)

diff --git a/doc/src/angle_table.rst b/doc/src/angle_table.rst
index 2f1a3227d6..b6f5f25c5e 100644
--- a/doc/src/angle_table.rst
+++ b/doc/src/angle_table.rst
@@ -59,12 +59,9 @@ format of this file is described below.
 
 ----------
 
-Suitable tables for use with this angle style can be created by LAMMPS
-itself from existing angle styles using the :doc:`angle_write
-<angle_write>` command.  This can be useful to have a template file for
-testing the angle style settings and to build a compatible custom file.
-Another option to generate tables is the Python code in the
-``tools/tabulate`` folder of the LAMMPS source code distribution.
+Suitable tables for use with this angle style can be created by
+the Python code in the ``tools/tabulate`` folder of the LAMMPS
+source code distribution.
 
 The format of a tabulated file is as follows (without the
 parenthesized comments):

From 263b6d4d6ffc1e16d94e51bfdeab7c62c0cfb9b1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 22 Apr 2023 13:04:47 -0400
Subject: [PATCH 362/488] compilation fix for Fedora 38 from upstream

---
 lib/kokkos/core/src/impl/Kokkos_MemoryPool.cpp | 1 +
 1 file changed, 1 insertion(+)

diff --git a/lib/kokkos/core/src/impl/Kokkos_MemoryPool.cpp b/lib/kokkos/core/src/impl/Kokkos_MemoryPool.cpp
index 889d821bb1..3ddc1d3515 100644
--- a/lib/kokkos/core/src/impl/Kokkos_MemoryPool.cpp
+++ b/lib/kokkos/core/src/impl/Kokkos_MemoryPool.cpp
@@ -46,6 +46,7 @@
 
 #include <ostream>
 #include <sstream>
+#include <cstdint>
 
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------

From 62c844d5acccac6de642d6518d949cc0ce78cecf Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 22 Apr 2023 14:56:44 -0400
Subject: [PATCH 363/488] update version string for stable release update

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

diff --git a/src/version.h b/src/version.h
index 5183e869fe..ada90c27d1 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1,2 +1,2 @@
 #define LAMMPS_VERSION "23 Jun 2022"
-#define LAMMPS_UPDATE "Update 3 - Maintenance"
+#define LAMMPS_UPDATE "Update 4"

From 47e875142faddc84e971b4ec8cbabf4c0eec9952 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 22 Apr 2023 18:37:52 -0400
Subject: [PATCH 364/488] update version string

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

diff --git a/doc/lammps.1 b/doc/lammps.1
index bfcf65f935..2290803591 100644
--- a/doc/lammps.1
+++ b/doc/lammps.1
@@ -1,7 +1,7 @@
-.TH LAMMPS "1" "23 June 2022 - Update 3" "2022-6-23"
+.TH LAMMPS "1" "23 June 2022 - Update 4" "2022-6-23"
 .SH NAME
 .B LAMMPS
-\- Molecular Dynamics Simulator.  Version 23 June 2022 - Update 3
+\- Molecular Dynamics Simulator.  Version 23 June 2022 - Update 4
 
 .SH SYNOPSIS
 .B lmp

From 66def742c44871535b15fdb91878673e517b622c Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Mon, 24 Apr 2023 11:29:04 -0600
Subject: [PATCH 365/488] Organize deallocator calls

---
 .../.compute_sna_grid_kokkos_impl.h.swo       | Bin 49152 -> 0 bytes
 src/KOKKOS/compute_sna_grid_kokkos_impl.h     |  48 +++++++++++++++++-
 2 files changed, 47 insertions(+), 1 deletion(-)
 delete mode 100644 src/KOKKOS/.compute_sna_grid_kokkos_impl.h.swo

diff --git a/src/KOKKOS/.compute_sna_grid_kokkos_impl.h.swo b/src/KOKKOS/.compute_sna_grid_kokkos_impl.h.swo
deleted file mode 100644
index 7f92a608886209c3570518c3c072aa00307d6609..0000000000000000000000000000000000000000
GIT binary patch
literal 0
HcmV?d00001

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diff --git a/src/KOKKOS/compute_sna_grid_kokkos_impl.h b/src/KOKKOS/compute_sna_grid_kokkos_impl.h
index ec55b5fae4..5ec494f206 100644
--- a/src/KOKKOS/compute_sna_grid_kokkos_impl.h
+++ b/src/KOKKOS/compute_sna_grid_kokkos_impl.h
@@ -133,6 +133,12 @@ template<class DeviceType, typename real_type, int vector_length>
 ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::~ComputeSNAGridKokkos()
 {
   if (copymode) return;
+
+  printf("^^^ ComputeSNAGridKokkos destructor begin destroy\n");
+  memoryKK->destroy_kokkos(k_cutsq,cutsq);
+  memoryKK->destroy_kokkos(k_grid,grid);
+  memoryKK->destroy_kokkos(k_gridall, gridall);
+  //memoryKK->destroy_kokkos(k_gridlocal, gridlocal);
 }
 
 // Init
@@ -163,11 +169,17 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::setup()
 
   memoryKK->create_kokkos(k_grid,grid, size_array_rows, size_array_cols, "grid:grid");
   memoryKK->create_kokkos(k_gridall, gridall, size_array_rows, size_array_cols, "grid:gridall");
+
+  // do not use or allocate gridlocal for now
+
+  gridlocal_allocated = 0;
+  /*
   if (nxlo <= nxhi && nylo <= nyhi && nzlo <= nzhi) {
     gridlocal_allocated = 1;
     memoryKK->create4d_offset_kokkos(k_gridlocal, gridlocal, size_array_cols, nzlo, nzhi, nylo, 
                                      nyhi, nxlo, nxhi, "grid:gridlocal");
   }
+  */
   array = gridall;
 
   d_gridlocal = k_gridlocal.template view<DeviceType>();
@@ -331,6 +343,11 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
 
   // This function follows similar procedure as ComputeNeigh of PairSNAPKokkos.
   // Main difference is that we don't use the neighbor class or neighbor variables here.
+  // This is because the grid points are not atoms and therefore do not get assigned
+  // neighbors in LAMMPS. 
+  // TODO: If we did make a neighborlist for each grid point, we could use current 
+  //       routines and avoid having to loop over all atoms (which limits us to 
+  //       natoms = max team size).
 
   SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
 
@@ -369,6 +386,7 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
   // printf("ii igrid: %d %d\n", ii, igrid);
 
   // grid2x converts igrid to ix,iy,iz like we've done before
+  // multiply grid integers by grid spacing delx, dely, delz
   //grid2x(igrid, xgrid);
   xgrid[0] = ix * delx;
   xgrid[1] = iy * dely;
@@ -634,6 +652,34 @@ KOKKOS_INLINE_FUNCTION
 void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridLocalFill, const int& ii) const {
   SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
 
+  // convert to grid indices
+
+  int iz = ii/(xlen*ylen);
+  int i2 = ii - (iz*xlen*ylen);
+  int iy = i2/xlen;
+  int ix = i2 % xlen;
+  iz += nzlo;
+  iy += nylo;
+  ix += nxlo;
+
+  double xgrid[3];
+
+  // index ii already captures the proper grid point
+  // int igrid = iz * (nx * ny) + iy * nx + ix;
+  // printf("ii igrid: %d %d\n", ii, igrid);
+
+  // grid2x converts igrid to ix,iy,iz like we've done before
+  //grid2x(igrid, xgrid);
+  xgrid[0] = ix * delx;
+  xgrid[1] = iy * dely;
+  xgrid[2] = iz * delz;
+  const F_FLOAT xtmp = xgrid[0];
+  const F_FLOAT ytmp = xgrid[1];
+  const F_FLOAT ztmp = xgrid[2];
+  d_gridall(ii,0) = xtmp;
+  d_gridall(ii,1) = ytmp;
+  d_gridall(ii,2) = ztmp;
+
   const auto idxb_max = snaKK.idxb_max;
 
   // linear contributions
@@ -641,7 +687,7 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
   for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
     const auto idxb = icoeff % idxb_max;
     const auto idx_chem = icoeff / idxb_max;
-    d_gridall(ii,icoeff) = my_sna.blist(ii,idx_chem,idxb);
+    d_gridall(ii,icoeff+3) = my_sna.blist(ii,idx_chem,idxb);
   }
 
 }

From 5624a78b174ec47bafe3d8ac9e54f311a91ae6e1 Mon Sep 17 00:00:00 2001
From: Branden Moore <branden.moore@amd.com>
Date: Fri, 16 Dec 2022 12:53:34 -0600
Subject: [PATCH 366/488] Fix uninitialized memebr

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

diff --git a/src/INTEL/dihedral_charmm_intel.h b/src/INTEL/dihedral_charmm_intel.h
index f7d3a843db..8dea498f6f 100644
--- a/src/INTEL/dihedral_charmm_intel.h
+++ b/src/INTEL/dihedral_charmm_intel.h
@@ -67,7 +67,7 @@ class DihedralCharmmIntel : public DihedralCharmm {
     fc_packed3 *fc;
     flt_t *weight;
 
-    ForceConst() : ljp(nullptr), fc(nullptr), _npairtypes(0), _ndihderaltypes(0) {}
+    ForceConst() : ljp(nullptr), fc(nullptr), weight(nullptr), _npairtypes(0), _ndihderaltypes(0) {}
     ~ForceConst() { set_ntypes(0, 0, nullptr); }
 
     void set_ntypes(const int npairtypes, const int ndihderaltypes, Memory *memory);

From 06f4099566d44534144198e736287e0a8692a5f3 Mon Sep 17 00:00:00 2001
From: Branden Moore <branden.moore@amd.com>
Date: Fri, 16 Dec 2022 12:54:38 -0600
Subject: [PATCH 367/488] Vector masking is part of AVX512, not limited to
 Intel compiler

---
 src/INTEL/intel_preprocess.h | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/src/INTEL/intel_preprocess.h b/src/INTEL/intel_preprocess.h
index 2379759837..0fa386c25f 100644
--- a/src/INTEL/intel_preprocess.h
+++ b/src/INTEL/intel_preprocess.h
@@ -128,6 +128,9 @@ enum {TIME_PACK, TIME_HOST_NEIGHBOR, TIME_HOST_PAIR, TIME_OFFLOAD_NEIGHBOR,
 #undef INTEL_VECTOR_WIDTH
 #define INTEL_VECTOR_WIDTH 1
 #define INTEL_COMPILE_WIDTH 1
+#if defined(__AVX512F__) && !defined(INTEL_VMASK)
+#define INTEL_VMASK 1
+#endif
 
 #endif
 

From 933457acbe702ea3b33220ab84296a1ec673e84c Mon Sep 17 00:00:00 2001
From: Branden Moore <branden.moore@amd.com>
Date: Fri, 16 Dec 2022 12:55:37 -0600
Subject: [PATCH 368/488] Templated functions calling math libraries should use
 type-aware calls

---
 src/INTEL/pair_airebo_intel.cpp              | 4 ++--
 src/INTEL/pair_buck_coul_cut_intel.cpp       | 2 +-
 src/INTEL/pair_buck_coul_long_intel.cpp      | 4 ++--
 src/INTEL/pair_buck_intel.cpp                | 2 +-
 src/INTEL/pair_lj_charmm_coul_long_intel.cpp | 2 +-
 src/INTEL/pair_lj_cut_coul_long_intel.cpp    | 2 +-
 src/INTEL/pair_sw_intel.cpp                  | 6 +++---
 7 files changed, 11 insertions(+), 11 deletions(-)

diff --git a/src/INTEL/pair_airebo_intel.cpp b/src/INTEL/pair_airebo_intel.cpp
index 5170f3b470..0b05447dd7 100644
--- a/src/INTEL/pair_airebo_intel.cpp
+++ b/src/INTEL/pair_airebo_intel.cpp
@@ -1968,7 +1968,7 @@ void ref_frebo_single_interaction(KernelArgsAIREBOT<flt_t,acc_t> * ka, int i,
   flt_t Aij = ka->params.A[itype][jtype];
   flt_t alphaij = ka->params.alpha[itype][jtype];
 
-  flt_t exp_alphar = exp(-alphaij * rij);
+  flt_t exp_alphar = overloaded::exp(-alphaij * rij);
   flt_t VR_by_wij = (1.0 + (Qij / rij)) * Aij * exp_alphar;
   flt_t VR = wij * VR_by_wij;
   flt_t pre = wij * Aij * exp_alphar;
@@ -2108,7 +2108,7 @@ void ref_lennard_jones_single_interaction(KernelArgsAIREBOT<flt_t,acc_t> * ka,
 
   flt_t vdw, dvdw;
   if (morseflag) {
-    const flt_t exr = exp(-rij * ka->params.lj4[itype][jtype]);
+    const flt_t exr = overloaded::exp(-rij * ka->params.lj4[itype][jtype]);
     vdw = ka->params.lj1[itype][jtype] * exr *
       (ka->params.lj2[itype][jtype]*exr - 2);
     dvdw = ka->params.lj3[itype][jtype] * exr *
diff --git a/src/INTEL/pair_buck_coul_cut_intel.cpp b/src/INTEL/pair_buck_coul_cut_intel.cpp
index 9ec6382a23..f9ffd549d1 100644
--- a/src/INTEL/pair_buck_coul_cut_intel.cpp
+++ b/src/INTEL/pair_buck_coul_cut_intel.cpp
@@ -294,7 +294,7 @@ void PairBuckCoulCutIntel::eval(const int offload, const int vflag,
           if (rsq < c_cuti[jtype].cut_ljsq) {
           #endif
             flt_t r6inv = r2inv * r2inv * r2inv;
-            flt_t rexp = exp(-r * c_forcei[jtype].rhoinv);
+            flt_t rexp = std::exp(-r * c_forcei[jtype].rhoinv);
             forcebuck = r * rexp * c_forcei[jtype].buck1 -
               r6inv * c_forcei[jtype].buck2;
             if (EFLAG)
diff --git a/src/INTEL/pair_buck_coul_long_intel.cpp b/src/INTEL/pair_buck_coul_long_intel.cpp
index 87e6c4d5b9..3348991cbc 100644
--- a/src/INTEL/pair_buck_coul_long_intel.cpp
+++ b/src/INTEL/pair_buck_coul_long_intel.cpp
@@ -336,7 +336,7 @@ void PairBuckCoulLongIntel::eval(const int offload, const int vflag,
             const flt_t INV_EWALD_P = 1.0 / 0.3275911;
 
             const flt_t grij = g_ewald * r;
-            const flt_t expm2 = exp(-grij * grij);
+            const flt_t expm2 = std::exp(-grij * grij);
             const flt_t t = INV_EWALD_P / (INV_EWALD_P + grij);
             const flt_t erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
             const flt_t prefactor = qqrd2e * qtmp * q[j] / r;
@@ -377,7 +377,7 @@ void PairBuckCoulLongIntel::eval(const int offload, const int vflag,
           if (rsq < c_forcei[jtype].cut_ljsq) {
           #endif
             flt_t r6inv = r2inv * r2inv * r2inv;
-            flt_t rexp = exp(-r * rho_invi[jtype]);
+            flt_t rexp = std::exp(-r * rho_invi[jtype]);
             forcebuck = r * rexp * c_forcei[jtype].buck1 -
               r6inv * c_forcei[jtype].buck2;
             if (EFLAG) evdwl = rexp * c_energyi[jtype].a -
diff --git a/src/INTEL/pair_buck_intel.cpp b/src/INTEL/pair_buck_intel.cpp
index 696ff6544c..229815391b 100644
--- a/src/INTEL/pair_buck_intel.cpp
+++ b/src/INTEL/pair_buck_intel.cpp
@@ -262,7 +262,7 @@ void PairBuckIntel::eval(const int offload, const int vflag,
           if (rsq < c_forcei[jtype].cutsq) {
           #endif
             const flt_t r6inv = r2inv * r2inv * r2inv;
-            const flt_t rexp = exp(-r * c_forcei[jtype].rhoinv);
+            const flt_t rexp = std::exp(-r * c_forcei[jtype].rhoinv);
             forcebuck = r * rexp * c_forcei[jtype].buck1 -
               r6inv * c_forcei[jtype].buck2;
 
diff --git a/src/INTEL/pair_lj_charmm_coul_long_intel.cpp b/src/INTEL/pair_lj_charmm_coul_long_intel.cpp
index 537f9b76c3..2cff024ddb 100644
--- a/src/INTEL/pair_lj_charmm_coul_long_intel.cpp
+++ b/src/INTEL/pair_lj_charmm_coul_long_intel.cpp
@@ -341,7 +341,7 @@ void PairLJCharmmCoulLongIntel::eval(const int offload, const int vflag,
 
             const flt_t r = (flt_t)1.0 / sqrt(r2inv);
             const flt_t grij = g_ewald * r;
-            const flt_t expm2 = exp(-grij * grij);
+            const flt_t expm2 = std::exp(-grij * grij);
             const flt_t t = INV_EWALD_P / (INV_EWALD_P + grij);
             const flt_t erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
             const flt_t prefactor = qqrd2e * qtmp * q[j] / r;
diff --git a/src/INTEL/pair_lj_cut_coul_long_intel.cpp b/src/INTEL/pair_lj_cut_coul_long_intel.cpp
index 4bf0b78e51..3de7df29d1 100644
--- a/src/INTEL/pair_lj_cut_coul_long_intel.cpp
+++ b/src/INTEL/pair_lj_cut_coul_long_intel.cpp
@@ -334,7 +334,7 @@ void PairLJCutCoulLongIntel::eval(const int offload, const int vflag,
 
             const flt_t r = (flt_t)1.0 / sqrt(r2inv);
             const flt_t grij = g_ewald * r;
-            const flt_t expm2 = exp(-grij * grij);
+            const flt_t expm2 = std::exp(-grij * grij);
             const flt_t t = INV_EWALD_P / (INV_EWALD_P + grij);
             const flt_t erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
             const flt_t prefactor = qqrd2e * qtmp * q[j] / r;
diff --git a/src/INTEL/pair_sw_intel.cpp b/src/INTEL/pair_sw_intel.cpp
index e463d53b37..d3a36daf64 100644
--- a/src/INTEL/pair_sw_intel.cpp
+++ b/src/INTEL/pair_sw_intel.cpp
@@ -411,7 +411,7 @@ void PairSWIntel::eval(const int offload, const int vflag,
           }
 
           const flt_t rainvsq = rainv1 * rainv1 * r1;
-          flt_t expsrainv = exp(sigma * rainv1);
+          flt_t expsrainv = std::exp(sigma * rainv1);
           if (jj >= ejnumhalf) expsrainv = (flt_t)0.0;
           const flt_t fpair = (c1 * rp - c2 * rq + (c3 * rp - c4 * rq) *
                                rainvsq) * expsrainv * rinvsq1;
@@ -453,7 +453,7 @@ void PairSWIntel::eval(const int offload, const int vflag,
 
           flt_t gsrainv1 = sigma_gamma * rainv1;
           flt_t gsrainvsq1 = gsrainv1 * rainv1 / r1;
-          flt_t expgsrainv1 = exp(gsrainv1);
+          flt_t expgsrainv1 = std::exp(gsrainv1);
 
           for (int kk = 0; kk < ejnum; kk++) {
             int iktype, ijktype;
@@ -479,7 +479,7 @@ void PairSWIntel::eval(const int offload, const int vflag,
             const flt_t rainv2 = (flt_t)1.0 / (r2 - cut);
             const flt_t gsrainv2 = sigma_gamma * rainv2;
             const flt_t gsrainvsq2 = gsrainv2 * rainv2 / r2;
-            const flt_t expgsrainv2 = exp(gsrainv2);
+            const flt_t expgsrainv2 = std::exp(gsrainv2);
 
             const flt_t rinv12 = (flt_t)1.0 / (r1 * r2);
             const flt_t cs = (delx * delr2[0] + dely * delr2[1] +

From 83f492a19577f4b1e8b8153adbb00d67ae527d24 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 21 Apr 2023 17:47:06 -0400
Subject: [PATCH 369/488] must initialize vest_temp to null to avoid segfaults

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

diff --git a/src/atom.cpp b/src/atom.cpp
index 1ae9c588a9..cdf437248a 100644
--- a/src/atom.cpp
+++ b/src/atom.cpp
@@ -182,7 +182,7 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp)
   // MESO package
 
   cc = cc_flux = nullptr;
-  edpd_temp = edpd_flux = edpd_cv = nullptr;
+  edpd_temp = edpd_flux = edpd_cv = vest_temp = nullptr;
 
   // MESONT package
 

From 39fa2021e2e32f545d0bf58016abcd3c7edd92cb Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 20 Apr 2023 14:42:48 -0400
Subject: [PATCH 370/488] avoid 32-bit integer overflow when allocating memory
 for neighbor list copy

---
 src/INTEL/intel_buffers.cpp | 9 +++++----
 src/memory.cpp              | 3 +--
 2 files changed, 6 insertions(+), 6 deletions(-)

diff --git a/src/INTEL/intel_buffers.cpp b/src/INTEL/intel_buffers.cpp
index 07e59b1bcf..bb54577097 100644
--- a/src/INTEL/intel_buffers.cpp
+++ b/src/INTEL/intel_buffers.cpp
@@ -391,9 +391,10 @@ void IntelBuffers<flt_t, acc_t>::_grow_nbor_list(NeighList * /*list*/,
   free_nbor_list();
   _list_alloc_atoms = 1.10 * nlocal;
   int nt = MAX(nthreads, _off_threads);
-  int list_alloc_size = (_list_alloc_atoms + nt * 2 + pack_width - 1) *
-    get_max_nbors();
-  lmp->memory->create(_list_alloc, list_alloc_size, "_list_alloc");
+
+  bigint list_alloc_size =
+    (bigint)(_list_alloc_atoms + nt * 2 + pack_width - 1) * (bigint)get_max_nbors();
+  _list_alloc = (int *) lmp->memory->smalloc(list_alloc_size * sizeof(int), "_list_alloc");
   #ifdef _LMP_INTEL_OFFLOAD
   if (offload_end > 0) {
     int * list_alloc =_list_alloc;
@@ -706,7 +707,7 @@ double IntelBuffers<flt_t, acc_t>::memory_usage(const int nthreads)
   if (_off_f) tmem += fstride*_off_threads * sizeof(vec3_acc_t);
   #endif
 
-  tmem += (_list_alloc_atoms + _off_threads) * get_max_nbors() * sizeof(int);
+  tmem += (bigint)(_list_alloc_atoms + _off_threads) * (bigint)get_max_nbors() * sizeof(int);
   tmem += _ntypes * _ntypes * sizeof(int);
 
   tmem += _buf_local_size + (_n_list_ptrs - 1) * _buf_local_size * 2;
diff --git a/src/memory.cpp b/src/memory.cpp
index c2d8163ece..ce82f70428 100644
--- a/src/memory.cpp
+++ b/src/memory.cpp
@@ -63,8 +63,7 @@ void *Memory::smalloc(bigint nbytes, const char *name)
   void *ptr = malloc(nbytes);
 #endif
   if (ptr == nullptr)
-    error->one(FLERR,"Failed to allocate {} bytes for array {}",
-                                 nbytes,name);
+    error->one(FLERR,"Failed to allocate {} bytes for array {}", nbytes,name);
   return ptr;
 }
 

From 59e8b9370f33a16363f4d24487aade1e30427652 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 24 Apr 2023 20:58:18 -0400
Subject: [PATCH 371/488] plug memory leak in FixNHIntel class

---
 src/INTEL/fix_nh_intel.cpp | 7 +++++++
 src/INTEL/fix_nh_intel.h   | 1 +
 2 files changed, 8 insertions(+)

diff --git a/src/INTEL/fix_nh_intel.cpp b/src/INTEL/fix_nh_intel.cpp
index 02f07803cd..01183cb019 100644
--- a/src/INTEL/fix_nh_intel.cpp
+++ b/src/INTEL/fix_nh_intel.cpp
@@ -53,6 +53,13 @@ FixNHIntel::FixNHIntel(LAMMPS *lmp, int narg, char **arg) :
 
 /* ---------------------------------------------------------------------- */
 
+FixNHIntel::~FixNHIntel()
+{
+  memory->destroy(_dtfm);
+}
+
+/* ---------------------------------------------------------------------- */
+
 void FixNHIntel::setup(int vflag)
 {
   FixNH::setup(vflag);
diff --git a/src/INTEL/fix_nh_intel.h b/src/INTEL/fix_nh_intel.h
index 124a7ae7e9..d6ffd3055d 100644
--- a/src/INTEL/fix_nh_intel.h
+++ b/src/INTEL/fix_nh_intel.h
@@ -25,6 +25,7 @@ namespace LAMMPS_NS {
 class FixNHIntel : public FixNH {
  public:
   FixNHIntel(class LAMMPS *, int, char **);
+  ~FixNHIntel() override;
   void setup(int vflag) override;
   void reset_dt() override;
   double memory_usage() override;

From 709da60474592bfc9729e370935b465d068540fa Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Tue, 30 May 2023 11:08:43 -0600
Subject: [PATCH 372/488] Replace limited parallel for with normal for for now

---
 src/KOKKOS/compute_sna_grid_kokkos_impl.h | 86 ++++++++++++++++++-----
 1 file changed, 67 insertions(+), 19 deletions(-)

diff --git a/src/KOKKOS/compute_sna_grid_kokkos_impl.h b/src/KOKKOS/compute_sna_grid_kokkos_impl.h
index 5ec494f206..db6245ec34 100644
--- a/src/KOKKOS/compute_sna_grid_kokkos_impl.h
+++ b/src/KOKKOS/compute_sna_grid_kokkos_impl.h
@@ -136,7 +136,7 @@ ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::~ComputeSNAGridKokko
 
   printf("^^^ ComputeSNAGridKokkos destructor begin destroy\n");
   memoryKK->destroy_kokkos(k_cutsq,cutsq);
-  memoryKK->destroy_kokkos(k_grid,grid);
+  //memoryKK->destroy_kokkos(k_grid,grid);
   memoryKK->destroy_kokkos(k_gridall, gridall);
   //memoryKK->destroy_kokkos(k_gridlocal, gridlocal);
 }
@@ -166,9 +166,11 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::setup()
   ComputeGrid::set_grid_local();
   
   // allocate arrays
-
-  memoryKK->create_kokkos(k_grid,grid, size_array_rows, size_array_cols, "grid:grid");
+  printf(">>> Allocating gridall.\n");
+  printf(">>> %d %d\n", size_array_rows, size_array_cols);
+  //memoryKK->create_kokkos(k_grid,grid, size_array_rows, size_array_cols, "grid:grid");
   memoryKK->create_kokkos(k_gridall, gridall, size_array_rows, size_array_cols, "grid:gridall");
+  printf(">>> Allocated gridall.\n");
 
   // do not use or allocate gridlocal for now
 
@@ -183,7 +185,7 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::setup()
   array = gridall;
 
   d_gridlocal = k_gridlocal.template view<DeviceType>();
-  d_grid = k_grid.template view<DeviceType>();
+  //d_grid = k_grid.template view<DeviceType>();
   d_gridall = k_gridall.template view<DeviceType>();
 }
 
@@ -218,6 +220,7 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::compute_array()
   // "chunksize" variable is default 32768 in compute_sna_grid.cpp, and set by user 
   chunk_size = MIN(chunksize, total_range);
   snaKK.grow_rij(chunk_size, ntotal);
+  //snaKK.grow_rij(chunk_size, max_neighs);
 
   //chunk_size = total_range;
  
@@ -322,8 +325,8 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::compute_array()
   k_gridlocal.template modify<DeviceType>();
   k_gridlocal.template sync<LMPHostType>();
 
-  k_grid.template modify<DeviceType>();
-  k_grid.template sync<LMPHostType>();
+  //k_grid.template modify<DeviceType>();
+  //k_grid.template sync<LMPHostType>();
 
   k_gridall.template modify<DeviceType>();
   k_gridall.template sync<LMPHostType>();
@@ -411,23 +414,32 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
 
   // Compute the number of neighbors, store rsq
   int ninside = 0;
+  
   // want to loop over ntotal... keep getting seg fault when accessing type_cache[j]?
-  Kokkos::parallel_reduce(Kokkos::ThreadVectorRange(team,ntotal),
-    [&] (const int j, int& count) {
-
-    // From pair snap/kk :
-    /*
-    T_INT j = d_neighbors(i,jj);
+  for (int j = 0; j < ntotal; j++){
     const F_FLOAT dx = x(j,0) - xtmp;
     const F_FLOAT dy = x(j,1) - ytmp;
     const F_FLOAT dz = x(j,2) - ztmp;
-    */
-    // From compute sna/grid/kk :
-    /*
-    const double delx = xtmp - x[j][0];
-    const double dely = ytmp - x[j][1];
-    const double delz = ztmp - x[j][2];
-    */
+
+    int jtype = type(j);
+    const F_FLOAT rsq = dx*dx + dy*dy + dz*dz;
+
+    // don't include atoms that share location with grid point
+    if (rsq >= rnd_cutsq(itype,jtype) || rsq < 1e-20) {
+      jtype = -1; // use -1 to signal it's outside the radius
+    } 
+
+    type_cache[j] = jtype;
+
+    if (jtype >= 0)
+      ninside++;
+
+  }
+  
+
+  /*
+  Kokkos::parallel_reduce(Kokkos::ThreadVectorRange(team,ntotal),
+    [&] (const int j, int& count) {
     const F_FLOAT dx = x(j,0) - xtmp;
     const F_FLOAT dy = x(j,1) - ytmp;
     const F_FLOAT dz = x(j,2) - ztmp;
@@ -446,10 +458,45 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
      count++;
 
   }, ninside);
+  */
+  
+
+  //printf("ninside: %d\n", ninside);
 
   d_ninside(ii) = ninside; 
 
   // TODO: Adjust for multi-element, currently we set jelem = 0 regardless of type.
+  int offset = 0;
+  for (int j = 0; j < ntotal; j++){
+    const int jtype = type_cache[j];
+    if (jtype >= 0) {
+      const F_FLOAT dx = x(j,0) - xtmp;
+      const F_FLOAT dy = x(j,1) - ytmp;
+      const F_FLOAT dz = x(j,2) - ztmp;
+      int jtype = type(j);
+      int jelem = 0;
+      if (chemflag) jelem = d_map[jtype];
+      my_sna.rij(ii,offset,0) = static_cast<real_type>(dx);
+      my_sna.rij(ii,offset,1) = static_cast<real_type>(dy);
+      my_sna.rij(ii,offset,2) = static_cast<real_type>(dz);
+      // pair snap uses jelem here, but we use jtype, see compute_sna_grid.cpp
+      // actually since the views here have values starting at 0, let's use jelem
+      my_sna.wj(ii,offset) = static_cast<real_type>(d_wjelem[jelem]);
+      my_sna.rcutij(ii,offset) = static_cast<real_type>((2.0 * d_radelem[jelem])*rcutfac);
+      my_sna.inside(ii,offset) = j;
+      if (switchinnerflag) {
+        my_sna.sinnerij(ii,offset) = 0.5*(d_sinnerelem[ielem] + d_sinnerelem[jelem]);
+        my_sna.dinnerij(ii,offset) = 0.5*(d_dinnerelem[ielem] + d_dinnerelem[jelem]);
+      }
+      if (chemflag)
+        my_sna.element(ii,offset) = jelem;
+      else
+        my_sna.element(ii,offset) = 0;
+      offset++;
+    }
+  }
+
+  /*
   Kokkos::parallel_scan(Kokkos::ThreadVectorRange(team,ntotal),
     [&] (const int j, int& offset, bool final) {
 
@@ -483,6 +530,7 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
       offset++;
     }
   });
+  */
 }
 
 

From 1037e4a4eb672e914df45d718d0d2973dc7b03ff Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Tue, 30 May 2023 22:40:12 -0600
Subject: [PATCH 373/488] Use normal loop over ntotal inside neighbor team
 policy

---
 src/KOKKOS/compute_sna_grid_kokkos.h      |   2 +-
 src/KOKKOS/compute_sna_grid_kokkos_impl.h | 100 ++++++++++++++++------
 src/KOKKOS/memory_kokkos.h                |   2 +
 src/KOKKOS/pair_mliap_kokkos.cpp          |   2 +
 4 files changed, 81 insertions(+), 25 deletions(-)

diff --git a/src/KOKKOS/compute_sna_grid_kokkos.h b/src/KOKKOS/compute_sna_grid_kokkos.h
index 830601c0fb..0f56fdcbf1 100644
--- a/src/KOKKOS/compute_sna_grid_kokkos.h
+++ b/src/KOKKOS/compute_sna_grid_kokkos.h
@@ -220,7 +220,7 @@ class ComputeSNAGridKokkos : public ComputeSNAGrid {
 
   SNAKokkos<DeviceType, real_type, vector_length> snaKK;
 
-  int chunk_size, chunk_offset;
+  int max_neighs, chunk_size, chunk_offset;
   int host_flag;
   int ntotal;
   int total_range; // total number of loop iterations in grid
diff --git a/src/KOKKOS/compute_sna_grid_kokkos_impl.h b/src/KOKKOS/compute_sna_grid_kokkos_impl.h
index db6245ec34..9e704954f1 100644
--- a/src/KOKKOS/compute_sna_grid_kokkos_impl.h
+++ b/src/KOKKOS/compute_sna_grid_kokkos_impl.h
@@ -166,11 +166,11 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::setup()
   ComputeGrid::set_grid_local();
   
   // allocate arrays
-  printf(">>> Allocating gridall.\n");
-  printf(">>> %d %d\n", size_array_rows, size_array_cols);
+  //printf(">>> Allocating gridall.\n");
+  //printf(">>> %d %d\n", size_array_rows, size_array_cols);
   //memoryKK->create_kokkos(k_grid,grid, size_array_rows, size_array_cols, "grid:grid");
   memoryKK->create_kokkos(k_gridall, gridall, size_array_rows, size_array_cols, "grid:gridall");
-  printf(">>> Allocated gridall.\n");
+  //printf(">>> Allocated gridall.\n");
 
   // do not use or allocate gridlocal for now
 
@@ -209,6 +209,9 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::compute_array()
   x = atomKK->k_x.view<DeviceType>();
   type = atomKK->k_type.view<DeviceType>();
   k_cutsq.template sync<DeviceType>();
+  //printf(">>> max neighs\n");
+  // max_neighs is defined here - think of more elaborate methods.
+  max_neighs = 100;
 
   // Pair snap/kk uses grow_ij with some max number of neighs but compute sna/grid uses total 
   // number of atoms.
@@ -216,32 +219,37 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::compute_array()
   ntotal = atomKK->nlocal + atomKK->nghost;
   // Allocate view for number of neighbors per grid point
   MemKK::realloc_kokkos(d_ninside,"ComputeSNAGridKokkos:ninside",total_range);
-
+  //printf(">>> chunk_size\n");
   // "chunksize" variable is default 32768 in compute_sna_grid.cpp, and set by user 
   chunk_size = MIN(chunksize, total_range);
-  snaKK.grow_rij(chunk_size, ntotal);
-  //snaKK.grow_rij(chunk_size, max_neighs);
+  //snaKK.grow_rij(chunk_size, ntotal);
+  snaKK.grow_rij(chunk_size, max_neighs);
 
   //chunk_size = total_range;
  
   // Pre-compute ceil(chunk_size / vector_length) for code cleanliness
   const int chunk_size_div = (chunk_size + vector_length - 1) / vector_length;
 
+  //printf(">>> Begin computeneigh block\n");
   //ComputeNeigh 
   {
-    int scratch_size = scratch_size_helper<int>(team_size_compute_neigh * ntotal);
+    int scratch_size = scratch_size_helper<int>(team_size_compute_neigh * max_neighs); //ntotal);
 
     SnapAoSoATeamPolicy<DeviceType, team_size_compute_neigh, TagCSNAGridComputeNeigh> 
       policy_neigh(chunk_size, team_size_compute_neigh, vector_length);
     policy_neigh = policy_neigh.set_scratch_size(0, Kokkos::PerTeam(scratch_size));
+    //printf(">>>> blah\n");
     Kokkos::parallel_for("ComputeNeigh",policy_neigh,*this);
+    //printf(">>>> foo\n");
   }
 
+  //printf(">>>>> Ended compute neigh\n");
+
   //ComputeCayleyKlein
   {
     // tile_size_compute_ck is defined in `compute_sna_grid_kokkos.h`
     Snap3DRangePolicy<DeviceType, tile_size_compute_ck, TagCSNAGridComputeCayleyKlein>
-      policy_compute_ck({0,0,0}, {vector_length, ntotal, chunk_size_div}, {vector_length, tile_size_compute_ck, 1});
+      policy_compute_ck({0,0,0}, {vector_length, max_neighs, chunk_size_div}, {vector_length, tile_size_compute_ck, 1});
     Kokkos::parallel_for("ComputeCayleyKlein", policy_compute_ck, *this);
   }
 
@@ -265,7 +273,7 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::compute_array()
       // Version with parallelism over j_bend
 
       // total number of teams needed: (natoms / 32) * (ntotal) * ("bend" locations)
-      const int n_teams = chunk_size_div * ntotal * (twojmax + 1);
+      const int n_teams = chunk_size_div * max_neighs * (twojmax + 1);
       const int n_teams_div = (n_teams + team_size_compute_ui - 1) / team_size_compute_ui;
 
       SnapAoSoATeamPolicy<DeviceType, team_size_compute_ui, TagCSNAGridComputeUiSmall>
@@ -276,7 +284,7 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::compute_array()
       // Version w/out parallelism  over j_bend
 
       // total number of teams needed: (natoms / 32) * (ntotal)
-      const int n_teams = chunk_size_div * ntotal;
+      const int n_teams = chunk_size_div * max_neighs;
       const int n_teams_div = (n_teams + team_size_compute_ui - 1) / team_size_compute_ui;
 
       SnapAoSoATeamPolicy<DeviceType, team_size_compute_ui, TagCSNAGridComputeUiLarge>
@@ -353,7 +361,7 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
   //       natoms = max team size).
 
   SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
-
+  //printf(">>> Begin computeneigh\n");
   // basic quantities associated with this team:
   // team_rank : rank of thread in this team
   // league_rank : rank of team in this league
@@ -367,11 +375,11 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
   // This is used to cache whether or not an atom is within the cutoff.
   // If it is, type_cache is assigned to the atom type.
   // If it's not, it's assigned to -1.
-  const int tile_size = ntotal; // number of elements per thread
+  const int tile_size = ntotal; //max_neighs; // number of elements per thread
   const int team_rank = team.team_rank();
   const int scratch_shift = team_rank * tile_size; // offset into pointer for entire team
   int* type_cache = (int*)team.team_shmem().get_shmem(team.team_size() * tile_size * sizeof(int), 0) + scratch_shift;
-
+  //printf(">>> Convert to grid indices\n");
   // convert to grid indices
 
   int iz = ii/(xlen*ylen);
@@ -415,12 +423,13 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
   // Compute the number of neighbors, store rsq
   int ninside = 0;
   
-  // want to loop over ntotal... keep getting seg fault when accessing type_cache[j]?
+  //printf(">>> Looping over ntotal\n");
+  // Looping over ntotal for now.
   for (int j = 0; j < ntotal; j++){
     const F_FLOAT dx = x(j,0) - xtmp;
     const F_FLOAT dy = x(j,1) - ytmp;
     const F_FLOAT dz = x(j,2) - ztmp;
-
+    //printf(">>> jtype\n");
     int jtype = type(j);
     const F_FLOAT rsq = dx*dx + dy*dy + dz*dz;
 
@@ -428,14 +437,17 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
     if (rsq >= rnd_cutsq(itype,jtype) || rsq < 1e-20) {
       jtype = -1; // use -1 to signal it's outside the radius
     } 
-
-    type_cache[j] = jtype;
+    //printf(">>> accessing type cache\n");
+    //type_cache[j] = jtype;
 
     if (jtype >= 0)
       ninside++;
 
+    //printf(">>> after type cache\n");
+
   }
-  
+
+  //printf(">>> after first loop\n");  
 
   /*
   Kokkos::parallel_reduce(Kokkos::ThreadVectorRange(team,ntotal),
@@ -467,9 +479,46 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
 
   // TODO: Adjust for multi-element, currently we set jelem = 0 regardless of type.
   int offset = 0;
+  for (int j = 0; j < ntotal; j++){
+    //const int jtype = type_cache[j];
+    //if (jtype >= 0) {
+    //printf(">>> offset: %d\n", offset);
+    const F_FLOAT dx = x(j,0) - xtmp;
+    const F_FLOAT dy = x(j,1) - ytmp;
+    const F_FLOAT dz = x(j,2) - ztmp;
+    const F_FLOAT rsq = dx*dx + dy*dy + dz*dz;
+    int jtype = type(j);
+    if (rsq < rnd_cutsq(itype,jtype) && rsq > 1e-20) {
+      int jelem = 0;
+      if (chemflag) jelem = d_map[jtype];
+      my_sna.rij(ii,offset,0) = static_cast<real_type>(dx);
+      my_sna.rij(ii,offset,1) = static_cast<real_type>(dy);
+      my_sna.rij(ii,offset,2) = static_cast<real_type>(dz);
+      // pair snap uses jelem here, but we use jtype, see compute_sna_grid.cpp
+      // actually since the views here have values starting at 0, let's use jelem
+      my_sna.wj(ii,offset) = static_cast<real_type>(d_wjelem[jelem]);
+      my_sna.rcutij(ii,offset) = static_cast<real_type>((2.0 * d_radelem[jelem])*rcutfac);
+      my_sna.inside(ii,offset) = j;
+      if (switchinnerflag) {
+        my_sna.sinnerij(ii,offset) = 0.5*(d_sinnerelem[ielem] + d_sinnerelem[jelem]);
+        my_sna.dinnerij(ii,offset) = 0.5*(d_dinnerelem[ielem] + d_dinnerelem[jelem]);
+      }
+      if (chemflag)
+        my_sna.element(ii,offset) = jelem;
+      else
+        my_sna.element(ii,offset) = 0;
+      offset++;
+    }
+  }
+
+  //printf(">>> end inside\n");
+
+  /*
+  int offset = 0;
   for (int j = 0; j < ntotal; j++){
     const int jtype = type_cache[j];
     if (jtype >= 0) {
+      printf(">>> offset: %d\n", offset);
       const F_FLOAT dx = x(j,0) - xtmp;
       const F_FLOAT dy = x(j,1) - ytmp;
       const F_FLOAT dz = x(j,2) - ztmp;
@@ -495,6 +544,9 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
       offset++;
     }
   }
+  */
+
+  //printf(">>> End of computeneigh\n");
 
   /*
   Kokkos::parallel_scan(Kokkos::ThreadVectorRange(team,ntotal),
@@ -572,10 +624,10 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
   int flattened_idx = team.team_rank() + team.league_rank() * team_size_compute_ui;
 
   // extract neighbor index, iatom_div
-  int iatom_div = flattened_idx / (ntotal * (twojmax + 1)); // removed "const" to work around GCC 7 bug
-  const int jj_jbend = flattened_idx - iatom_div * (ntotal * (twojmax + 1));
-  const int jbend = jj_jbend / ntotal;
-  int jj = jj_jbend - jbend * ntotal; // removed "const" to work around GCC 7 bug
+  int iatom_div = flattened_idx / (max_neighs * (twojmax + 1)); // removed "const" to work around GCC 7 bug
+  const int jj_jbend = flattened_idx - iatom_div * (max_neighs * (twojmax + 1));
+  const int jbend = jj_jbend / max_neighs;
+  int jj = jj_jbend - jbend * max_neighs; // removed "const" to work around GCC 7 bug
 
   Kokkos::parallel_for(Kokkos::ThreadVectorRange(team, vector_length),
     [&] (const int iatom_mod) {
@@ -599,8 +651,8 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
   int flattened_idx = team.team_rank() + team.league_rank() * team_size_compute_ui;
 
   // extract neighbor index, iatom_div
-  int iatom_div = flattened_idx / ntotal; // removed "const" to work around GCC 7 bug
-  int jj = flattened_idx - iatom_div * ntotal;
+  int iatom_div = flattened_idx / max_neighs; // removed "const" to work around GCC 7 bug
+  int jj = flattened_idx - iatom_div * max_neighs;
 
   Kokkos::parallel_for(Kokkos::ThreadVectorRange(team, vector_length),
     [&] (const int iatom_mod) {
diff --git a/src/KOKKOS/memory_kokkos.h b/src/KOKKOS/memory_kokkos.h
index 35a7ceaeb4..623b002dcb 100644
--- a/src/KOKKOS/memory_kokkos.h
+++ b/src/KOKKOS/memory_kokkos.h
@@ -163,6 +163,7 @@ template <typename TYPE, typename HTYPE>
 {
   data = TYPE(std::string(name),n1,n2);
   h_data = Kokkos::create_mirror_view(data);
+  printf(">>> name: %s\n", name);
   return data;
 }
 
@@ -173,6 +174,7 @@ TYPE create_kokkos(TYPE &data, typename TYPE::value_type **&array,
   data = TYPE(std::string(name),n1,n2);
   bigint nbytes = ((bigint) sizeof(typename TYPE::value_type *)) * n1;
   array = (typename TYPE::value_type **) smalloc(nbytes,name);
+  printf(">>> name %s nbytes %d\n", name, nbytes);
 
   for (int i = 0; i < n1; i++) {
     if (n2 == 0)
diff --git a/src/KOKKOS/pair_mliap_kokkos.cpp b/src/KOKKOS/pair_mliap_kokkos.cpp
index d19d81e314..18f5368a98 100644
--- a/src/KOKKOS/pair_mliap_kokkos.cpp
+++ b/src/KOKKOS/pair_mliap_kokkos.cpp
@@ -232,6 +232,7 @@ void PairMLIAPKokkos<DeviceType>::coeff(int narg, char **arg) {
   // map[i] = which element the Ith atom type is, -1 if not mapped
   // map[0] is not used
 
+  //printf(">>> ntypes: %d\n", atom->ntypes);
   for (int i = 1; i <= atom->ntypes; i++) {
     char* elemname = elemtypes[i-1];
     int jelem;
@@ -239,6 +240,7 @@ void PairMLIAPKokkos<DeviceType>::coeff(int narg, char **arg) {
       if (strcmp(elemname,descriptor->elements[jelem]) == 0)
         break;
 
+    //printf(">>> nelements: %d\n", descriptor->nelements);
     if (jelem < descriptor->nelements)
       map[i] = jelem;
     else if (strcmp(elemname,"NULL") == 0) map[i] = -1;

From 95e39ba89a93e9c0fdcdf5213b7bdfe6934a6f8a Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Tue, 30 May 2023 22:53:24 -0600
Subject: [PATCH 374/488] Clean up kernels

---
 src/KOKKOS/compute_sna_grid_kokkos_impl.h | 33 ++++-------------------
 1 file changed, 5 insertions(+), 28 deletions(-)

diff --git a/src/KOKKOS/compute_sna_grid_kokkos_impl.h b/src/KOKKOS/compute_sna_grid_kokkos_impl.h
index 9e704954f1..d6984fbdb1 100644
--- a/src/KOKKOS/compute_sna_grid_kokkos_impl.h
+++ b/src/KOKKOS/compute_sna_grid_kokkos_impl.h
@@ -134,7 +134,6 @@ ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::~ComputeSNAGridKokko
 {
   if (copymode) return;
 
-  printf("^^^ ComputeSNAGridKokkos destructor begin destroy\n");
   memoryKK->destroy_kokkos(k_cutsq,cutsq);
   //memoryKK->destroy_kokkos(k_grid,grid);
   memoryKK->destroy_kokkos(k_gridall, gridall);
@@ -209,7 +208,7 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::compute_array()
   x = atomKK->k_x.view<DeviceType>();
   type = atomKK->k_type.view<DeviceType>();
   k_cutsq.template sync<DeviceType>();
-  //printf(">>> max neighs\n");
+
   // max_neighs is defined here - think of more elaborate methods.
   max_neighs = 100;
 
@@ -219,7 +218,7 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::compute_array()
   ntotal = atomKK->nlocal + atomKK->nghost;
   // Allocate view for number of neighbors per grid point
   MemKK::realloc_kokkos(d_ninside,"ComputeSNAGridKokkos:ninside",total_range);
-  //printf(">>> chunk_size\n");
+
   // "chunksize" variable is default 32768 in compute_sna_grid.cpp, and set by user 
   chunk_size = MIN(chunksize, total_range);
   //snaKK.grow_rij(chunk_size, ntotal);
@@ -230,7 +229,6 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::compute_array()
   // Pre-compute ceil(chunk_size / vector_length) for code cleanliness
   const int chunk_size_div = (chunk_size + vector_length - 1) / vector_length;
 
-  //printf(">>> Begin computeneigh block\n");
   //ComputeNeigh 
   {
     int scratch_size = scratch_size_helper<int>(team_size_compute_neigh * max_neighs); //ntotal);
@@ -238,13 +236,9 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::compute_array()
     SnapAoSoATeamPolicy<DeviceType, team_size_compute_neigh, TagCSNAGridComputeNeigh> 
       policy_neigh(chunk_size, team_size_compute_neigh, vector_length);
     policy_neigh = policy_neigh.set_scratch_size(0, Kokkos::PerTeam(scratch_size));
-    //printf(">>>> blah\n");
     Kokkos::parallel_for("ComputeNeigh",policy_neigh,*this);
-    //printf(">>>> foo\n");
   }
 
-  //printf(">>>>> Ended compute neigh\n");
-
   //ComputeCayleyKlein
   {
     // tile_size_compute_ck is defined in `compute_sna_grid_kokkos.h`
@@ -361,7 +355,7 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
   //       natoms = max team size).
 
   SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
-  //printf(">>> Begin computeneigh\n");
+
   // basic quantities associated with this team:
   // team_rank : rank of thread in this team
   // league_rank : rank of team in this league
@@ -379,7 +373,7 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
   const int team_rank = team.team_rank();
   const int scratch_shift = team_rank * tile_size; // offset into pointer for entire team
   int* type_cache = (int*)team.team_shmem().get_shmem(team.team_size() * tile_size * sizeof(int), 0) + scratch_shift;
-  //printf(">>> Convert to grid indices\n");
+
   // convert to grid indices
 
   int iz = ii/(xlen*ylen);
@@ -394,7 +388,6 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
 
   // index ii already captures the proper grid point
   // int igrid = iz * (nx * ny) + iy * nx + ix;
-  // printf("ii igrid: %d %d\n", ii, igrid);
 
   // grid2x converts igrid to ix,iy,iz like we've done before
   // multiply grid integers by grid spacing delx, dely, delz
@@ -423,13 +416,11 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
   // Compute the number of neighbors, store rsq
   int ninside = 0;
   
-  //printf(">>> Looping over ntotal\n");
   // Looping over ntotal for now.
   for (int j = 0; j < ntotal; j++){
     const F_FLOAT dx = x(j,0) - xtmp;
     const F_FLOAT dy = x(j,1) - ytmp;
     const F_FLOAT dz = x(j,2) - ztmp;
-    //printf(">>> jtype\n");
     int jtype = type(j);
     const F_FLOAT rsq = dx*dx + dy*dy + dz*dz;
 
@@ -437,17 +428,11 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
     if (rsq >= rnd_cutsq(itype,jtype) || rsq < 1e-20) {
       jtype = -1; // use -1 to signal it's outside the radius
     } 
-    //printf(">>> accessing type cache\n");
-    //type_cache[j] = jtype;
 
     if (jtype >= 0)
       ninside++;
 
-    //printf(">>> after type cache\n");
-
-  }
-
-  //printf(">>> after first loop\n");  
+  } 
 
   /*
   Kokkos::parallel_reduce(Kokkos::ThreadVectorRange(team,ntotal),
@@ -471,9 +456,6 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
 
   }, ninside);
   */
-  
-
-  //printf("ninside: %d\n", ninside);
 
   d_ninside(ii) = ninside; 
 
@@ -482,7 +464,6 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
   for (int j = 0; j < ntotal; j++){
     //const int jtype = type_cache[j];
     //if (jtype >= 0) {
-    //printf(">>> offset: %d\n", offset);
     const F_FLOAT dx = x(j,0) - xtmp;
     const F_FLOAT dy = x(j,1) - ytmp;
     const F_FLOAT dz = x(j,2) - ztmp;
@@ -511,8 +492,6 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
     }
   }
 
-  //printf(">>> end inside\n");
-
   /*
   int offset = 0;
   for (int j = 0; j < ntotal; j++){
@@ -546,8 +525,6 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
   }
   */
 
-  //printf(">>> End of computeneigh\n");
-
   /*
   Kokkos::parallel_scan(Kokkos::ThreadVectorRange(team,ntotal),
     [&] (const int j, int& offset, bool final) {

From be5476e442dd66e1854bcb011de3488f9419e8fd Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Fri, 2 Jun 2023 15:10:45 -0600
Subject: [PATCH 375/488] Loop over chunks on GPU to write values properly when
 using default chunk size

---
 src/KOKKOS/compute_sna_grid_kokkos_impl.h | 206 ++++++++++++----------
 src/KOKKOS/memory_kokkos.h                |   4 +-
 src/ML-SNAP/compute_grid.cpp              |   3 +
 3 files changed, 120 insertions(+), 93 deletions(-)

diff --git a/src/KOKKOS/compute_sna_grid_kokkos_impl.h b/src/KOKKOS/compute_sna_grid_kokkos_impl.h
index d6984fbdb1..cb0a8a646f 100644
--- a/src/KOKKOS/compute_sna_grid_kokkos_impl.h
+++ b/src/KOKKOS/compute_sna_grid_kokkos_impl.h
@@ -220,7 +220,10 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::compute_array()
   MemKK::realloc_kokkos(d_ninside,"ComputeSNAGridKokkos:ninside",total_range);
 
   // "chunksize" variable is default 32768 in compute_sna_grid.cpp, and set by user 
+  // `total_range` is the number of grid points which may be larger than chunk size.
+  //printf(">>> total_range: %d\n", total_range);
   chunk_size = MIN(chunksize, total_range);
+  chunk_offset = 0;
   //snaKK.grow_rij(chunk_size, ntotal);
   snaKK.grow_rij(chunk_size, max_neighs);
 
@@ -229,100 +232,112 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::compute_array()
   // Pre-compute ceil(chunk_size / vector_length) for code cleanliness
   const int chunk_size_div = (chunk_size + vector_length - 1) / vector_length;
 
-  //ComputeNeigh 
-  {
-    int scratch_size = scratch_size_helper<int>(team_size_compute_neigh * max_neighs); //ntotal);
+  while (chunk_offset < total_range) { // chunk up loop to prevent running out of memory
 
-    SnapAoSoATeamPolicy<DeviceType, team_size_compute_neigh, TagCSNAGridComputeNeigh> 
-      policy_neigh(chunk_size, team_size_compute_neigh, vector_length);
-    policy_neigh = policy_neigh.set_scratch_size(0, Kokkos::PerTeam(scratch_size));
-    Kokkos::parallel_for("ComputeNeigh",policy_neigh,*this);
-  }
+    if (chunk_size > total_range - chunk_offset)
+      chunk_size = total_range - chunk_offset;
 
-  //ComputeCayleyKlein
-  {
-    // tile_size_compute_ck is defined in `compute_sna_grid_kokkos.h`
-    Snap3DRangePolicy<DeviceType, tile_size_compute_ck, TagCSNAGridComputeCayleyKlein>
-      policy_compute_ck({0,0,0}, {vector_length, max_neighs, chunk_size_div}, {vector_length, tile_size_compute_ck, 1});
-    Kokkos::parallel_for("ComputeCayleyKlein", policy_compute_ck, *this);
-  }
+    //printf(">>> chunk_offset: %d\n", chunk_offset);
 
-  //PreUi
-  {
-    // tile_size_pre_ui is defined in `compute_sna_grid_kokkos.h`
-    Snap3DRangePolicy<DeviceType, tile_size_pre_ui, TagCSNAGridPreUi>
-      policy_preui({0,0,0},{vector_length,twojmax+1,chunk_size_div},{vector_length,tile_size_pre_ui,1});
-    Kokkos::parallel_for("PreUi",policy_preui,*this);
-  }
-
-  // ComputeUi w/ vector parallelism, shared memory, direct atomicAdd into ulisttot
-  {
-    // team_size_compute_ui is defined in `compute_sna_grid_kokkos.h`
-    // scratch size: 32 atoms * (twojmax+1) cached values, no double buffer
-    const int tile_size = vector_length * (twojmax + 1);
-    const int scratch_size = scratch_size_helper<complex>(team_size_compute_ui * tile_size);
-
-    if (chunk_size < parallel_thresh)
+    //ComputeNeigh 
     {
-      // Version with parallelism over j_bend
+      int scratch_size = scratch_size_helper<int>(team_size_compute_neigh * max_neighs); //ntotal);
 
-      // total number of teams needed: (natoms / 32) * (ntotal) * ("bend" locations)
-      const int n_teams = chunk_size_div * max_neighs * (twojmax + 1);
-      const int n_teams_div = (n_teams + team_size_compute_ui - 1) / team_size_compute_ui;
-
-      SnapAoSoATeamPolicy<DeviceType, team_size_compute_ui, TagCSNAGridComputeUiSmall>
-        policy_ui(n_teams_div, team_size_compute_ui, vector_length);
-      policy_ui = policy_ui.set_scratch_size(0, Kokkos::PerTeam(scratch_size));
-      Kokkos::parallel_for("ComputeUiSmall", policy_ui, *this);
-    } else {
-      // Version w/out parallelism  over j_bend
-
-      // total number of teams needed: (natoms / 32) * (ntotal)
-      const int n_teams = chunk_size_div * max_neighs;
-      const int n_teams_div = (n_teams + team_size_compute_ui - 1) / team_size_compute_ui;
-
-      SnapAoSoATeamPolicy<DeviceType, team_size_compute_ui, TagCSNAGridComputeUiLarge>
-        policy_ui(n_teams_div, team_size_compute_ui, vector_length);
-      policy_ui = policy_ui.set_scratch_size(0, Kokkos::PerTeam(scratch_size));
-      Kokkos::parallel_for("ComputeUiLarge", policy_ui, *this);
+      SnapAoSoATeamPolicy<DeviceType, team_size_compute_neigh, TagCSNAGridComputeNeigh> 
+        policy_neigh(chunk_size, team_size_compute_neigh, vector_length);
+      policy_neigh = policy_neigh.set_scratch_size(0, Kokkos::PerTeam(scratch_size));
+      Kokkos::parallel_for("ComputeNeigh",policy_neigh,*this);
     }
-  }
 
-  //TransformUi: un-"fold" ulisttot, zero ylist
-  {
-    // team_size_transform_ui is defined in `pair_snap_kokkos.h`
-    Snap3DRangePolicy<DeviceType, tile_size_transform_ui, TagCSNAGridTransformUi>
-        policy_transform_ui({0,0,0},{vector_length,snaKK.idxu_max,chunk_size_div},{vector_length,tile_size_transform_ui,1});
-    Kokkos::parallel_for("TransformUi",policy_transform_ui,*this);
-  }
+    //ComputeCayleyKlein
+    {
+      // tile_size_compute_ck is defined in `compute_sna_grid_kokkos.h`
+      Snap3DRangePolicy<DeviceType, tile_size_compute_ck, TagCSNAGridComputeCayleyKlein>
+        policy_compute_ck({0,0,0}, {vector_length, max_neighs, chunk_size_div}, {vector_length, tile_size_compute_ck, 1});
+      Kokkos::parallel_for("ComputeCayleyKlein", policy_compute_ck, *this);
+    }
 
-  //Compute bispectrum in AoSoA data layout, transform Bi
+    //PreUi
+    {
+      // tile_size_pre_ui is defined in `compute_sna_grid_kokkos.h`
+      Snap3DRangePolicy<DeviceType, tile_size_pre_ui, TagCSNAGridPreUi>
+        policy_preui({0,0,0},{vector_length,twojmax+1,chunk_size_div},{vector_length,tile_size_pre_ui,1});
+      Kokkos::parallel_for("PreUi",policy_preui,*this);
+    }
 
-  //ComputeZi
-  const int idxz_max = snaKK.idxz_max;
-  Snap3DRangePolicy<DeviceType, tile_size_compute_zi, TagCSNAGridComputeZi>
-      policy_compute_zi({0,0,0},{vector_length,idxz_max,chunk_size_div},{vector_length,tile_size_compute_zi,1});
-  Kokkos::parallel_for("ComputeZi",policy_compute_zi,*this);
+    // ComputeUi w/ vector parallelism, shared memory, direct atomicAdd into ulisttot
+    {
+      // team_size_compute_ui is defined in `compute_sna_grid_kokkos.h`
+      // scratch size: 32 atoms * (twojmax+1) cached values, no double buffer
+      const int tile_size = vector_length * (twojmax + 1);
+      const int scratch_size = scratch_size_helper<complex>(team_size_compute_ui * tile_size);
 
-  //ComputeBi
-  const int idxb_max = snaKK.idxb_max;
-  Snap3DRangePolicy<DeviceType, tile_size_compute_bi, TagCSNAGridComputeBi>
-      policy_compute_bi({0,0,0},{vector_length,idxb_max,chunk_size_div},{vector_length,tile_size_compute_bi,1});
-  Kokkos::parallel_for("ComputeBi",policy_compute_bi,*this);
+      if (chunk_size < parallel_thresh)
+      {
+        // Version with parallelism over j_bend
 
-  //Transform data layout of blist out of AoSoA
-  //We need this because `blist` gets used in ComputeForce which doesn't
-  //take advantage of AoSoA, which at best would only be beneficial on the margins
-  //NOTE: Do we need this in compute sna/grid/kk?
-  Snap3DRangePolicy<DeviceType, tile_size_transform_bi, TagCSNAGridTransformBi>
-      policy_transform_bi({0,0,0},{vector_length,idxb_max,chunk_size_div},{vector_length,tile_size_transform_bi,1});
-  Kokkos::parallel_for("TransformBi",policy_transform_bi,*this);
+        // total number of teams needed: (natoms / 32) * (ntotal) * ("bend" locations)
+        const int n_teams = chunk_size_div * max_neighs * (twojmax + 1);
+        const int n_teams_div = (n_teams + team_size_compute_ui - 1) / team_size_compute_ui;
 
-  // Fill the grid array with bispectrum values
-  {
-    typename Kokkos::RangePolicy<DeviceType,TagCSNAGridLocalFill> policy_fill(0,chunk_size);
-    Kokkos::parallel_for(policy_fill, *this);
-  }
+        SnapAoSoATeamPolicy<DeviceType, team_size_compute_ui, TagCSNAGridComputeUiSmall>
+          policy_ui(n_teams_div, team_size_compute_ui, vector_length);
+        policy_ui = policy_ui.set_scratch_size(0, Kokkos::PerTeam(scratch_size));
+        Kokkos::parallel_for("ComputeUiSmall", policy_ui, *this);
+      } else {
+        // Version w/out parallelism  over j_bend
+
+        // total number of teams needed: (natoms / 32) * (ntotal)
+        const int n_teams = chunk_size_div * max_neighs;
+        const int n_teams_div = (n_teams + team_size_compute_ui - 1) / team_size_compute_ui;
+
+        SnapAoSoATeamPolicy<DeviceType, team_size_compute_ui, TagCSNAGridComputeUiLarge>
+          policy_ui(n_teams_div, team_size_compute_ui, vector_length);
+        policy_ui = policy_ui.set_scratch_size(0, Kokkos::PerTeam(scratch_size));
+        Kokkos::parallel_for("ComputeUiLarge", policy_ui, *this);
+      }
+    }
+
+    //TransformUi: un-"fold" ulisttot, zero ylist
+    {
+      // team_size_transform_ui is defined in `pair_snap_kokkos.h`
+      Snap3DRangePolicy<DeviceType, tile_size_transform_ui, TagCSNAGridTransformUi>
+          policy_transform_ui({0,0,0},{vector_length,snaKK.idxu_max,chunk_size_div},{vector_length,tile_size_transform_ui,1});
+      Kokkos::parallel_for("TransformUi",policy_transform_ui,*this);
+    }
+
+    //Compute bispectrum in AoSoA data layout, transform Bi
+
+    //ComputeZi
+    const int idxz_max = snaKK.idxz_max;
+    Snap3DRangePolicy<DeviceType, tile_size_compute_zi, TagCSNAGridComputeZi>
+        policy_compute_zi({0,0,0},{vector_length,idxz_max,chunk_size_div},{vector_length,tile_size_compute_zi,1});
+    Kokkos::parallel_for("ComputeZi",policy_compute_zi,*this);
+
+    //ComputeBi
+    const int idxb_max = snaKK.idxb_max;
+    Snap3DRangePolicy<DeviceType, tile_size_compute_bi, TagCSNAGridComputeBi>
+        policy_compute_bi({0,0,0},{vector_length,idxb_max,chunk_size_div},{vector_length,tile_size_compute_bi,1});
+    Kokkos::parallel_for("ComputeBi",policy_compute_bi,*this);
+
+    //Transform data layout of blist out of AoSoA
+    //We need this because `blist` gets used in ComputeForce which doesn't
+    //take advantage of AoSoA, which at best would only be beneficial on the margins
+    //NOTE: Do we need this in compute sna/grid/kk?
+    Snap3DRangePolicy<DeviceType, tile_size_transform_bi, TagCSNAGridTransformBi>
+        policy_transform_bi({0,0,0},{vector_length,idxb_max,chunk_size_div},{vector_length,tile_size_transform_bi,1});
+    Kokkos::parallel_for("TransformBi",policy_transform_bi,*this);
+
+    // Fill the grid array with bispectrum values
+    {
+      typename Kokkos::RangePolicy<DeviceType,TagCSNAGridLocalFill> policy_fill(0,chunk_size);
+      Kokkos::parallel_for(policy_fill, *this);
+    }
+
+    // Proceed to the next chunk.
+    chunk_offset += chunk_size;
+
+  } // end while
 
   k_gridlocal.template modify<DeviceType>();
   k_gridlocal.template sync<LMPHostType>();
@@ -363,8 +378,12 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
 
   // extract loop index
   int ii = team.team_rank() + team.league_rank() * team.team_size();
+
   if (ii >= chunk_size) return;
 
+  // extract grid index
+  int igrid = ii + chunk_offset;
+
   // get a pointer to scratch memory
   // This is used to cache whether or not an atom is within the cutoff.
   // If it is, type_cache is assigned to the atom type.
@@ -376,8 +395,8 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
 
   // convert to grid indices
 
-  int iz = ii/(xlen*ylen);
-  int i2 = ii - (iz*xlen*ylen);
+  int iz = igrid/(xlen*ylen);
+  int i2 = igrid - (iz*xlen*ylen);
   int iy = i2/xlen;
   int ix = i2 % xlen;
   iz += nzlo;
@@ -387,7 +406,8 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
   double xgrid[3];
 
   // index ii already captures the proper grid point
-  // int igrid = iz * (nx * ny) + iy * nx + ix;
+  //int igrid = iz * (nx * ny) + iy * nx + ix;
+  //printf("%d %d\n", ii, igrid);
 
   // grid2x converts igrid to ix,iy,iz like we've done before
   // multiply grid integers by grid spacing delx, dely, delz
@@ -729,10 +749,14 @@ KOKKOS_INLINE_FUNCTION
 void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridLocalFill, const int& ii) const {
   SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
 
+
+  // extract grid index
+  int igrid = ii + chunk_offset;
+
   // convert to grid indices
 
-  int iz = ii/(xlen*ylen);
-  int i2 = ii - (iz*xlen*ylen);
+  int iz = igrid/(xlen*ylen);
+  int i2 = igrid - (iz*xlen*ylen);
   int iy = i2/xlen;
   int ix = i2 % xlen;
   iz += nzlo;
@@ -753,9 +777,9 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
   const F_FLOAT xtmp = xgrid[0];
   const F_FLOAT ytmp = xgrid[1];
   const F_FLOAT ztmp = xgrid[2];
-  d_gridall(ii,0) = xtmp;
-  d_gridall(ii,1) = ytmp;
-  d_gridall(ii,2) = ztmp;
+  d_gridall(igrid,0) = xtmp;
+  d_gridall(igrid,1) = ytmp;
+  d_gridall(igrid,2) = ztmp;
 
   const auto idxb_max = snaKK.idxb_max;
 
@@ -764,7 +788,7 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
   for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
     const auto idxb = icoeff % idxb_max;
     const auto idx_chem = icoeff / idxb_max;
-    d_gridall(ii,icoeff+3) = my_sna.blist(ii,idx_chem,idxb);
+    d_gridall(igrid,icoeff+3) = my_sna.blist(ii,idx_chem,idxb);
   }
 
 }
diff --git a/src/KOKKOS/memory_kokkos.h b/src/KOKKOS/memory_kokkos.h
index 623b002dcb..e40edac607 100644
--- a/src/KOKKOS/memory_kokkos.h
+++ b/src/KOKKOS/memory_kokkos.h
@@ -163,7 +163,7 @@ template <typename TYPE, typename HTYPE>
 {
   data = TYPE(std::string(name),n1,n2);
   h_data = Kokkos::create_mirror_view(data);
-  printf(">>> name: %s\n", name);
+  //printf(">>> name: %s\n", name);
   return data;
 }
 
@@ -174,7 +174,7 @@ TYPE create_kokkos(TYPE &data, typename TYPE::value_type **&array,
   data = TYPE(std::string(name),n1,n2);
   bigint nbytes = ((bigint) sizeof(typename TYPE::value_type *)) * n1;
   array = (typename TYPE::value_type **) smalloc(nbytes,name);
-  printf(">>> name %s nbytes %d\n", name, nbytes);
+  //printf(">>> name %s nbytes %d\n", name, nbytes);
 
   for (int i = 0; i < n1; i++) {
     if (n2 == 0)
diff --git a/src/ML-SNAP/compute_grid.cpp b/src/ML-SNAP/compute_grid.cpp
index 12135c705d..dce2ab0283 100644
--- a/src/ML-SNAP/compute_grid.cpp
+++ b/src/ML-SNAP/compute_grid.cpp
@@ -88,6 +88,7 @@ void ComputeGrid::grid2x(int igrid, double *x)
   x[2] = iz * delz;
 
   if (triclinic) domain->lamda2x(x, x);
+  //printf(">>>>> ComputeGrid::grid2x\n");
 }
 
 /* ----------------------------------------------------------------------
@@ -103,6 +104,7 @@ void ComputeGrid::assign_coords_all()
     gridall[igrid][1] = x[1];
     gridall[igrid][2] = x[2];
   }
+  //printf(">>>>> ComputeGrid::assign_coords_all\n");
 }
 
 /* ----------------------------------------------------------------------
@@ -111,6 +113,7 @@ void ComputeGrid::assign_coords_all()
 
 void ComputeGrid::allocate()
 {
+  //printf(">>> ComputeGrid::allocate\n");
   // allocate arrays
   memory->create(grid, size_array_rows, size_array_cols, "grid:grid");
   memory->create(gridall, size_array_rows, size_array_cols, "grid:gridall");

From b1ffcbcd4190ccd26b10ab2726aac083fe404740 Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Fri, 2 Jun 2023 17:38:48 -0600
Subject: [PATCH 376/488] Fix cutoff factor when switchflag = 0

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

diff --git a/src/KOKKOS/sna_kokkos_impl.h b/src/KOKKOS/sna_kokkos_impl.h
index 258fcb97a8..3bc241825b 100644
--- a/src/KOKKOS/sna_kokkos_impl.h
+++ b/src/KOKKOS/sna_kokkos_impl.h
@@ -2296,7 +2296,7 @@ void SNAKokkos<DeviceType, real_type, vector_length>::compute_s_dsfac(const real
   constexpr real_type zero = static_cast<real_type>(0.0);
   constexpr real_type onehalf = static_cast<real_type>(0.5);
 
-  if (switch_flag == 0) { sfac_outer = zero; dsfac_outer = zero; }
+  if (switch_flag == 0) { sfac_outer = one; dsfac_outer = zero; }
   else if (switch_flag == 1) {
     if (r <= rmin0) { sfac_outer = one; dsfac_outer = zero; }
     else if (r > rcut) { sfac = zero; dsfac = zero; return; }

From b1105a231baccc1e4ac7092747c051cefd71d4eb Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Sun, 4 Jun 2023 05:03:06 -0600
Subject: [PATCH 377/488] Add triclinic cell conversion

---
 src/KOKKOS/compute_sna_grid_kokkos.h      | 11 ++++
 src/KOKKOS/compute_sna_grid_kokkos_impl.h | 63 ++++++++++++++++++++++-
 2 files changed, 73 insertions(+), 1 deletion(-)

diff --git a/src/KOKKOS/compute_sna_grid_kokkos.h b/src/KOKKOS/compute_sna_grid_kokkos.h
index 0f56fdcbf1..fa0c7f18dd 100644
--- a/src/KOKKOS/compute_sna_grid_kokkos.h
+++ b/src/KOKKOS/compute_sna_grid_kokkos.h
@@ -269,6 +269,17 @@ class ComputeSNAGridKokkos : public ComputeSNAGrid {
   template <typename scratch_type>
   int scratch_size_helper(int values_per_team);
 
+  class DomainKokkos *domainKK;
+
+  // triclinic vars
+  /*
+  xgrid[0] = domain->h[0]*xgrid[0] + domain->h[5]*xgrid[1] + domain->h[4]*xgrid[2] + domain->boxlo[0];
+  xgrid[1] = domain->h[1]*xgrid[1] + domain->h[3]*xgrid[2] + domain->boxlo[1];
+  xgrid[2] = domain->h[2]*xgrid[2] + domain->boxlo[2];
+  */
+  double h0, h1, h2, h3, h4, h5;
+  double lo0, lo1, lo2;
+
 };
 
 // These wrapper classes exist to make the compute style factory happy/avoid having
diff --git a/src/KOKKOS/compute_sna_grid_kokkos_impl.h b/src/KOKKOS/compute_sna_grid_kokkos_impl.h
index cb0a8a646f..6dc3be90d4 100644
--- a/src/KOKKOS/compute_sna_grid_kokkos_impl.h
+++ b/src/KOKKOS/compute_sna_grid_kokkos_impl.h
@@ -28,6 +28,8 @@
 #include "neigh_request.h"
 #include "neighbor_kokkos.h"
 //#include "sna_kokkos.h"
+#include "domain.h"
+#include "domain_kokkos.h"
 #include "sna.h"
 #include "update.h"
 
@@ -49,6 +51,7 @@ ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::ComputeSNAGridKokkos
 {
   kokkosable = 1;
   atomKK = (AtomKokkos *) atom;
+  domainKK = (DomainKokkos *) domain;
   execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
   datamask_read = EMPTY_MASK;
   datamask_modify = EMPTY_MASK;
@@ -232,6 +235,23 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::compute_array()
   // Pre-compute ceil(chunk_size / vector_length) for code cleanliness
   const int chunk_size_div = (chunk_size + vector_length - 1) / vector_length;
 
+  if (triclinic){
+    /*
+    xgrid[0] = domain->h[0]*xgrid[0] + domain->h[5]*xgrid[1] + domain->h[4]*xgrid[2] + domain->boxlo[0];
+    xgrid[1] = domain->h[1]*xgrid[1] + domain->h[3]*xgrid[2] + domain->boxlo[1];
+    xgrid[2] = domain->h[2]*xgrid[2] + domain->boxlo[2];
+    */
+    h0 = domain->h[0];
+    h1 = domain->h[1];
+    h2 = domain->h[2];
+    h3 = domain->h[3];
+    h4 = domain->h[4];   
+    h5 = domain->h[5];   
+    lo0 = domain->boxlo[0];
+    lo1 = domain->boxlo[1];
+    lo2 = domain->boxlo[2];
+  }
+
   while (chunk_offset < total_range) { // chunk up loop to prevent running out of memory
 
     if (chunk_size > total_range - chunk_offset)
@@ -415,6 +435,26 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
   xgrid[0] = ix * delx;
   xgrid[1] = iy * dely;
   xgrid[2] = iz * delz;
+
+  if (triclinic) {
+
+    // Do a conversion on `xgrid` here like we do in the CPU version.
+
+    // Can't do this:
+    // domainKK->lamda2x(xgrid, xgrid);
+    // Because calling a __host__ function("lamda2x") from a __host__ __device__ function("operator()") is not allowed
+
+    // Using domainKK-> gives segfault, use domain-> instead since we're just accessing floats.
+    /*
+    xgrid[0] = domain->h[0]*xgrid[0] + domain->h[5]*xgrid[1] + domain->h[4]*xgrid[2] + domain->boxlo[0];
+    xgrid[1] = domain->h[1]*xgrid[1] + domain->h[3]*xgrid[2] + domain->boxlo[1];
+    xgrid[2] = domain->h[2]*xgrid[2] + domain->boxlo[2];
+    */
+    xgrid[0] = h0*xgrid[0] + h5*xgrid[1] + h4*xgrid[2] + lo0;
+    xgrid[1] = h1*xgrid[1] + h3*xgrid[2] + lo1;
+    xgrid[2] = h2*xgrid[2] + lo2;
+  }
+
   const F_FLOAT xtmp = xgrid[0];
   const F_FLOAT ytmp = xgrid[1];
   const F_FLOAT ztmp = xgrid[2];
@@ -429,9 +469,11 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
 
   // We need a DomainKokkos::lamda2x parallel for loop here, but let's ignore for now.
   // The purpose here is to transform for triclinic boxes.
+  /*
   if (triclinic){
     printf("We are triclinic %f %f %f\n", xtmp, ytmp, ztmp);
-  } 
+  }
+  */
 
   // Compute the number of neighbors, store rsq
   int ninside = 0;
@@ -774,6 +816,25 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
   xgrid[0] = ix * delx;
   xgrid[1] = iy * dely;
   xgrid[2] = iz * delz;
+  if (triclinic) {
+
+    // Do a conversion on `xgrid` here like we do in the CPU version.
+
+    // Can't do this:
+    // domainKK->lamda2x(xgrid, xgrid);
+    // Because calling a __host__ function("lamda2x") from a __host__ __device__ function("operator()") is not allowed
+
+    // Using domainKK-> gives segfault, use domain-> instead since we're just accessing floats.
+    /*
+    xgrid[0] = domain->h[0]*xgrid[0] + domain->h[5]*xgrid[1] + domain->h[4]*xgrid[2] + domain->boxlo[0];
+    xgrid[1] = domain->h[1]*xgrid[1] + domain->h[3]*xgrid[2] + domain->boxlo[1];
+    xgrid[2] = domain->h[2]*xgrid[2] + domain->boxlo[2];
+    */
+    xgrid[0] = h0*xgrid[0] + h5*xgrid[1] + h4*xgrid[2] + lo0;
+    xgrid[1] = h1*xgrid[1] + h3*xgrid[2] + lo1;
+    xgrid[2] = h2*xgrid[2] + lo2;
+  }
+
   const F_FLOAT xtmp = xgrid[0];
   const F_FLOAT ytmp = xgrid[1];
   const F_FLOAT ztmp = xgrid[2];

From 788fd3a9ac1726f892069aa620b4fcdd12fd5b60 Mon Sep 17 00:00:00 2001
From: Lenz Fiedler <l.fiedler@hzdr.de>
Date: Tue, 6 Jun 2023 15:28:41 +0200
Subject: [PATCH 378/488] Re-Adding Gaussian grid again, originally authored by
 Aidan Thompson

Co-authored-by: Aidan Thompson <athomps@sandia.gov>
---
 src/ML-SNAP/compute_gaussian_grid_local.cpp | 167 ++++++++++++++++++++
 src/ML-SNAP/compute_gaussian_grid_local.h   |  51 ++++++
 2 files changed, 218 insertions(+)
 create mode 100644 src/ML-SNAP/compute_gaussian_grid_local.cpp
 create mode 100644 src/ML-SNAP/compute_gaussian_grid_local.h

diff --git a/src/ML-SNAP/compute_gaussian_grid_local.cpp b/src/ML-SNAP/compute_gaussian_grid_local.cpp
new file mode 100644
index 0000000000..ec75563bcf
--- /dev/null
+++ b/src/ML-SNAP/compute_gaussian_grid_local.cpp
@@ -0,0 +1,167 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/ Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "compute_gaussian_grid_local.h"
+
+#include "atom.h"
+#include "comm.h"
+#include "error.h"
+#include "force.h"
+#include "math_const.h"
+#include "math_special.h"
+#include "memory.h"
+#include "modify.h"
+#include "update.h"
+
+#include <cmath>
+#include <cstring>
+
+using namespace LAMMPS_NS;
+using MathConst::MY_2PI;
+using MathSpecial::powint;
+
+ComputeGaussianGridLocal::ComputeGaussianGridLocal(LAMMPS *lmp, int narg, char **arg) :
+    ComputeGridLocal(lmp, narg, arg), cutsq(nullptr), radelem(nullptr),
+    sigmaelem(nullptr), prefacelem(nullptr), argfacelem(nullptr)
+{
+  // skip over arguments used by base class
+  // so that argument positions are identical to
+  // regular per-atom compute
+
+  arg += nargbase;
+  narg -= nargbase;
+
+  double rfac0, rmin0;
+  int twojmax, switchflag, bzeroflag, bnormflag, wselfallflag;
+
+  int ntypes = atom->ntypes;
+  int nargmin = 4 + 2 * ntypes;
+
+  if (narg < nargmin) error->all(FLERR, "Illegal compute {} command", style);
+
+  // process required arguments
+
+  memory->create(radelem, ntypes + 1, "gaussian/atom:radelem");    // offset by 1 to match up with types
+  memory->create(sigmaelem, ntypes + 1, "gaussian/atom:sigmaelem");
+  memory->create(prefacelem, ntypes + 1, "gaussian/atom:prefacelem");
+  memory->create(argfacelem, ntypes + 1, "gaussian/atom:argfacelem");
+
+  rcutfac = utils::numeric(FLERR, arg[3], false, lmp);
+
+  for (int i = 0; i < ntypes; i++) radelem[i + 1] = utils::numeric(FLERR, arg[4 + i], false, lmp);
+  for (int i = 0; i < ntypes; i++)
+    sigmaelem[i + 1] = utils::numeric(FLERR, arg[ntypes + 4 + i], false, lmp);
+  
+  // construct cutsq
+
+  double cut;
+  cutmax = 0.0;
+  memory->create(cutsq, ntypes + 1, ntypes + 1, "gaussian/atom:cutsq");
+  for (int i = 1; i <= ntypes; i++) {
+    cut = 2.0 * radelem[i] * rcutfac;
+    if (cut > cutmax) cutmax = cut;
+    cutsq[i][i] = cut * cut;
+    for (int j = i + 1; j <= ntypes; j++) {
+      cut = (radelem[i] + radelem[j]) * rcutfac;
+      cutsq[i][j] = cutsq[j][i] = cut * cut;
+    }
+  }
+
+  size_local_cols = size_local_cols_base + ntypes;
+
+  // pre-compute coefficients
+  
+  for (int i = 0; i < ntypes; i++) {
+    prefacelem[i + 1] = 1.0/powint(sigmaelem[i + 1] * sqrt(MY_2PI), 3);
+    argfacelem[i + 1] = 1.0/(2.0 * sigmaelem[i + 1] * sigmaelem[i + 1]);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+ComputeGaussianGridLocal::~ComputeGaussianGridLocal()
+{
+  memory->destroy(radelem);
+  memory->destroy(sigmaelem);
+  memory->destroy(prefacelem);
+  memory->destroy(argfacelem);
+  memory->destroy(cutsq);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeGaussianGridLocal::init()
+{
+  if ((modify->get_compute_by_style("^gaussian/grid/local$").size() > 1) && (comm->me == 0))
+    error->warning(FLERR, "More than one instance of compute gaussian/grid/local");
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeGaussianGridLocal::compute_local()
+{
+  invoked_local = update->ntimestep;
+
+  // compute gaussian for each gridpoint
+
+  double **const x = atom->x;
+  const int *const mask = atom->mask;
+  int *const type = atom->type;
+  const int ntotal = atom->nlocal + atom->nghost;
+
+  int igrid = 0;
+  for (int iz = nzlo; iz <= nzhi; iz++)
+    for (int iy = nylo; iy <= nyhi; iy++)
+      for (int ix = nxlo; ix <= nxhi; ix++) {
+        double xgrid[3];
+        grid2x(ix, iy, iz, xgrid);
+        const double xtmp = xgrid[0];
+        const double ytmp = xgrid[1];
+        const double ztmp = xgrid[2];
+
+        // Zeroing out the components, which are filled as a sum.
+        for (int icol = size_local_cols_base; icol < size_local_cols; icol++){
+          alocal[igrid][icol] = 0.0;
+        }
+
+        for (int j = 0; j < ntotal; j++) {
+
+          // check that j is in compute group
+
+          if (!(mask[j] & groupbit)) continue;
+
+          const double delx = xtmp - x[j][0];
+          const double dely = ytmp - x[j][1];
+          const double delz = ztmp - x[j][2];
+          const double rsq = delx * delx + dely * dely + delz * delz;
+          int jtype = type[j];
+          if (rsq < cutsq[jtype][jtype]) {
+          int icol = size_local_cols_base + jtype - 1;
+            alocal[igrid][icol] += prefacelem[jtype] * exp(-rsq * argfacelem[jtype]);
+          }
+        }
+	    igrid++;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   memory usage
+------------------------------------------------------------------------- */
+
+double ComputeGaussianGridLocal::memory_usage()
+{
+  int n = atom->ntypes + 1;
+  int nbytes = (double) n * sizeof(int);    // map
+
+  return nbytes;
+}
diff --git a/src/ML-SNAP/compute_gaussian_grid_local.h b/src/ML-SNAP/compute_gaussian_grid_local.h
new file mode 100644
index 0000000000..cfab841a6e
--- /dev/null
+++ b/src/ML-SNAP/compute_gaussian_grid_local.h
@@ -0,0 +1,51 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/ Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef COMPUTE_CLASS
+// clang-format off
+ComputeStyle(gaussian/grid/local,ComputeGaussianGridLocal);
+// clang-format on
+#else
+
+#ifndef LMP_COMPUTE_GAUSSIAN_GRID_LOCAL_H
+#define LMP_COMPUTE_GAUSSIAN_GRID_LOCAL_H
+
+#include "compute_grid_local.h"
+
+namespace LAMMPS_NS {
+
+class ComputeGaussianGridLocal : public ComputeGridLocal {
+ public:
+  ComputeGaussianGridLocal(class LAMMPS *, int, char **);
+  ~ComputeGaussianGridLocal() override;
+  void init() override;
+  void compute_local() override;
+  double memory_usage() override;
+
+ private:
+  int ncoeff;
+  double **cutsq;
+  double rcutfac;     // global cut-off scale
+  double *radelem;    // cut-off radius of each atom type
+  double *sigmaelem;  // Gaussian width of each atom type
+  double *prefacelem; // Gaussian prefactor of each atom type
+  double *argfacelem; // Gaussian argument factor of each atom type
+  int *map;    // map types to [0,nelements)
+  int nelements;
+  double cutmax;
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif

From fc5e583c56c61fc122d4782f9ddfb88da4109931 Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Sat, 24 Jun 2023 15:56:54 -0600
Subject: [PATCH 379/488] Initial Gaussian grid implementation

---
 .../compute_gaussian_grid_local_kokkos.cpp    | 85 +++++++++++++++++++
 .../compute_gaussian_grid_local_kokkos.h      | 75 ++++++++++++++++
 src/KOKKOS/compute_sna_grid_kokkos.h          |  8 --
 src/KOKKOS/compute_sna_grid_kokkos_impl.h     | 11 ---
 4 files changed, 160 insertions(+), 19 deletions(-)
 create mode 100644 src/KOKKOS/compute_gaussian_grid_local_kokkos.cpp
 create mode 100644 src/KOKKOS/compute_gaussian_grid_local_kokkos.h

diff --git a/src/KOKKOS/compute_gaussian_grid_local_kokkos.cpp b/src/KOKKOS/compute_gaussian_grid_local_kokkos.cpp
new file mode 100644
index 0000000000..240767e43a
--- /dev/null
+++ b/src/KOKKOS/compute_gaussian_grid_local_kokkos.cpp
@@ -0,0 +1,85 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Drew Rohskopf (SNL)
+------------------------------------------------------------------------- */
+
+#include "compute_gaussian_grid_local_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "comm.h"
+#include "domain.h"
+#include "error.h"
+#include "force.h"
+#include "memory_kokkos.h"
+#include "modify.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "neighbor_kokkos.h"
+#include "pair.h"
+#include "update.h"
+
+#include <cmath>
+#include <cstring>
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+ComputeGaussianGridLocalKokkos<DeviceType>::ComputeGaussianGridLocalKokkos(LAMMPS *lmp, int narg, char **arg) :
+  ComputeGaussianGridLocal(lmp, narg, arg)
+{
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = EMPTY_MASK;
+  datamask_modify = EMPTY_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+ComputeGaussianGridLocalKokkos<DeviceType>::~ComputeGaussianGridLocalKokkos()
+{
+  if (copymode) return;
+
+  //memoryKK->destroy_kokkos(k_result,result);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void ComputeGaussianGridLocalKokkos<DeviceType>::init()
+{
+  ComputeGaussianGridLocal::init();
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void ComputeGaussianGridLocalKokkos<DeviceType>::compute_local()
+{
+
+  printf(">>> compute_local Kokkos\n");
+
+}
+
+namespace LAMMPS_NS {
+template class ComputeGaussianGridLocalKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class ComputeGaussianGridLocalKokkos<LMPHostType>;
+#endif
+}
\ No newline at end of file
diff --git a/src/KOKKOS/compute_gaussian_grid_local_kokkos.h b/src/KOKKOS/compute_gaussian_grid_local_kokkos.h
new file mode 100644
index 0000000000..7698ce9567
--- /dev/null
+++ b/src/KOKKOS/compute_gaussian_grid_local_kokkos.h
@@ -0,0 +1,75 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef COMPUTE_CLASS
+// clang-format off
+ComputeStyle(gaussian/grid/local/kk,ComputeGaussianGridLocalKokkos<LMPDeviceType>);
+ComputeStyle(gaussian/grid/local/kk/device,ComputeGaussianGridLocalKokkos<LMPDeviceType>);
+ComputeStyle(gaussian/grid/local/kk/host,ComputeGaussianGridLocalKokkos<LMPHostType>);
+// clang-format on
+
+#else
+
+#ifndef LMP_COMPUTE_GAUSSIAN_GRID_LOCAL_KOKKOS_H
+#define LMP_COMPUTE_GAUSSIAN_GRID_LOCAL_KOKKOS_H
+
+#include "compute_gaussian_grid_local.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+// clang-format off
+//struct TagComputeGaussianGridLocal {};
+// clang-format on
+
+template <class DeviceType> class ComputeGaussianGridLocalKokkos : public ComputeGaussianGridLocal {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+
+  ComputeGaussianGridLocalKokkos(class LAMMPS *, int, char **);
+  ~ComputeGaussianGridLocalKokkos() override;
+  void init() override;
+  void compute_local() override;
+
+  //KOKKOS_INLINE_FUNCTION
+  //void operator()(TagComputeGaussianGridLocal const int &) const;
+
+ private:
+  //double adof, mvv2e, mv2d, boltz;
+
+  Kokkos::View<double*, DeviceType> d_radelem;              // element radii
+  Kokkos::View<int*, DeviceType> d_ninside;                // ninside for all atoms in list
+  Kokkos::View<int*, DeviceType> d_map;                    // mapping from atom types to elements
+
+  /*
+  typename AT::t_x_array x;
+  typename AT::t_v_array v;
+  typename ArrayTypes<DeviceType>::t_float_1d rmass;
+  typename ArrayTypes<DeviceType>::t_float_1d mass;
+  typename ArrayTypes<DeviceType>::t_int_1d type;
+  typename ArrayTypes<DeviceType>::t_int_1d mask;
+  */
+
+  //typename AT::t_neighbors_2d d_neighbors;
+  //typename AT::t_int_1d d_ilist;
+  //typename AT::t_int_1d d_numneigh;
+
+  //DAT::tdual_float_2d k_result;
+  //typename AT::t_float_2d d_result;
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
diff --git a/src/KOKKOS/compute_sna_grid_kokkos.h b/src/KOKKOS/compute_sna_grid_kokkos.h
index fa0c7f18dd..bd47059312 100644
--- a/src/KOKKOS/compute_sna_grid_kokkos.h
+++ b/src/KOKKOS/compute_sna_grid_kokkos.h
@@ -252,14 +252,6 @@ class ComputeSNAGridKokkos : public ComputeSNAGrid {
   typename AT::t_float_2d d_grid;
   typename AT::t_float_2d d_gridall;
 
-  //DAT::tdual_float_4d k_gridlocal;
-  //typedef Kokkos::DualView<real_type****, Kokkos::LayoutLeft, DeviceType> t_gridlocal_4d;
-  //typedef Kokkos::View<real_type****, DeviceType> t_4d;
-  // should we use LMPDeviceType below?
-  //typedef Kokkos::DualView<LMP_FLOAT****, LMPDeviceType> tdual_float_4d;
-  //typedef tdual_float_4d::t_dev tdev_float_4d;
-  //tdual_float_4d k_gridlocal;
-  //tdev_float_4d d_gridlocal; 
   DAT::tdual_float_4d k_gridlocal;
   typename AT::t_float_4d d_gridlocal;
 
diff --git a/src/KOKKOS/compute_sna_grid_kokkos_impl.h b/src/KOKKOS/compute_sna_grid_kokkos_impl.h
index 6dc3be90d4..bd95c6a62c 100644
--- a/src/KOKKOS/compute_sna_grid_kokkos_impl.h
+++ b/src/KOKKOS/compute_sna_grid_kokkos_impl.h
@@ -168,22 +168,11 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::setup()
   ComputeGrid::set_grid_local();
   
   // allocate arrays
-  //printf(">>> Allocating gridall.\n");
-  //printf(">>> %d %d\n", size_array_rows, size_array_cols);
-  //memoryKK->create_kokkos(k_grid,grid, size_array_rows, size_array_cols, "grid:grid");
   memoryKK->create_kokkos(k_gridall, gridall, size_array_rows, size_array_cols, "grid:gridall");
-  //printf(">>> Allocated gridall.\n");
 
   // do not use or allocate gridlocal for now
 
   gridlocal_allocated = 0;
-  /*
-  if (nxlo <= nxhi && nylo <= nyhi && nzlo <= nzhi) {
-    gridlocal_allocated = 1;
-    memoryKK->create4d_offset_kokkos(k_gridlocal, gridlocal, size_array_cols, nzlo, nzhi, nylo, 
-                                     nyhi, nxlo, nxhi, "grid:gridlocal");
-  }
-  */
   array = gridall;
 
   d_gridlocal = k_gridlocal.template view<DeviceType>();

From 5885f49b751452f3a1009517dfb808f5ce493f0a Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Mon, 26 Jun 2023 14:50:44 -0600
Subject: [PATCH 380/488] Prevent polymorphic destructor calls with copymode

---
 .../compute_gaussian_grid_local_kokkos.cpp    | 167 +++++++++++++++++-
 .../compute_gaussian_grid_local_kokkos.h      |  37 +++-
 src/KOKKOS/compute_sna_grid_kokkos_impl.h     |   2 +
 3 files changed, 201 insertions(+), 5 deletions(-)

diff --git a/src/KOKKOS/compute_gaussian_grid_local_kokkos.cpp b/src/KOKKOS/compute_gaussian_grid_local_kokkos.cpp
index 240767e43a..e7da2a315a 100644
--- a/src/KOKKOS/compute_gaussian_grid_local_kokkos.cpp
+++ b/src/KOKKOS/compute_gaussian_grid_local_kokkos.cpp
@@ -47,6 +47,49 @@ ComputeGaussianGridLocalKokkos<DeviceType>::ComputeGaussianGridLocalKokkos(LAMMP
   execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
   datamask_read = EMPTY_MASK;
   datamask_modify = EMPTY_MASK;
+
+  k_cutsq = tdual_fparams("ComputeSNAGridKokkos::cutsq",atom->ntypes+1,atom->ntypes+1);
+  auto d_cutsq = k_cutsq.template view<DeviceType>();
+  rnd_cutsq = d_cutsq;
+
+  host_flag = (execution_space == Host);
+
+  // TODO: Extract cutsq in double loop below, no need for cutsq_tmp
+
+  //cutsq_tmp = cutsq[1][1];
+
+  for (int i = 1; i <= atom->ntypes; i++) {
+    for (int j = 1; j <= atom->ntypes; j++){
+      k_cutsq.h_view(i,j) = k_cutsq.h_view(j,i) = cutsq[i][j]; //cutsq_tmp;
+      k_cutsq.template modify<LMPHostType>();
+    }
+  }
+  //printf(">>> 1\n");
+  // Set up element lists
+  MemKK::realloc_kokkos(d_radelem,"ComputeSNAGridKokkos::radelem",nelements);
+  int n = atom->ntypes;
+  MemKK::realloc_kokkos(d_map,"ComputeSNAGridKokkos::map",n+1);
+  //printf(">>> 2\n");
+  auto h_radelem = Kokkos::create_mirror_view(d_radelem);
+  auto h_map = Kokkos::create_mirror_view(d_map);
+  //printf(">>> 3\n");
+  // start from index 1 because of how compute sna/grid is
+  for (int i = 1; i <= atom->ntypes; i++) {
+    h_radelem(i-1) = radelem[i];
+  }
+  //printf(">>> 4\n");
+  // In pair snap some things like `map` get allocated regardless of chem flag.
+  // In this compute, however, map does not get allocated in parent classes.
+  /*
+  for (int i = 1; i <= atom->ntypes; i++) {
+    h_map(i) = map[i];
+  }
+  */
+  //printf(">>> 5\n");
+  Kokkos::deep_copy(d_radelem,h_radelem);
+  Kokkos::deep_copy(d_map,h_map);
+  //printf(">>> 6\n");
+
 }
 
 /* ---------------------------------------------------------------------- */
@@ -54,9 +97,40 @@ ComputeGaussianGridLocalKokkos<DeviceType>::ComputeGaussianGridLocalKokkos(LAMMP
 template<class DeviceType>
 ComputeGaussianGridLocalKokkos<DeviceType>::~ComputeGaussianGridLocalKokkos()
 {
+  printf(">>> ComputeGaussianGridLocalKokkos destruct begin, copymode %d\n", copymode);
   if (copymode) return;
 
-  //memoryKK->destroy_kokkos(k_result,result);
+  memoryKK->destroy_kokkos(k_cutsq,cutsq);
+  memoryKK->destroy_kokkos(k_alocal,alocal);
+  //gridlocal_allocated = 0;
+
+  printf(">>> ComputeGaussianGridLocalKokkos end\n");
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void ComputeGaussianGridLocalKokkos<DeviceType>::setup()
+{
+
+  // Do not call ComputeGrid::setup(), we don't wanna allocate the grid array there.
+  // Instead, call ComputeGrid::set_grid_global and set_grid_local to set the n indices.
+
+  //ComputeGrid::set_grid_global();
+  //ComputeGrid::set_grid_local();
+  ComputeGridLocal::setup();
+
+  // allocate arrays
+  printf(">>> rows cols kokkos init: %d %d\n", size_local_rows, size_local_cols);
+  memoryKK->create_kokkos(k_alocal, alocal, size_local_rows, size_local_cols, "grid:alocal");
+
+  //gridlocal_allocated = 1;
+  //array = gridall;
+
+  d_alocal = k_alocal.template view<DeviceType>();
+  //d_grid = k_grid.template view<DeviceType>();
+  //d_gridall = k_gridall.template view<DeviceType>();
+
 }
 
 /* ---------------------------------------------------------------------- */
@@ -72,9 +146,98 @@ void ComputeGaussianGridLocalKokkos<DeviceType>::init()
 template<class DeviceType>
 void ComputeGaussianGridLocalKokkos<DeviceType>::compute_local()
 {
+  printf(">>> compute_local Kokkos begin\n");
 
-  printf(">>> compute_local Kokkos\n");
+  if (host_flag) {
+    return;
+  }
 
+  invoked_local = update->ntimestep;
+
+  copymode = 1;
+
+  zlen = nzhi-nzlo+1;
+  ylen = nyhi-nylo+1;
+  xlen = nxhi-nxlo+1;
+  total_range = (nzhi-nzlo+1)*(nyhi-nylo+1)*(nxhi-nxlo+1);
+
+  atomKK->sync(execution_space,X_MASK|F_MASK|TYPE_MASK);
+  x = atomKK->k_x.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  k_cutsq.template sync<DeviceType>();
+
+  // max_neighs is defined here - think of more elaborate methods.
+  max_neighs = 100;
+
+  // Pair snap/kk uses grow_ij with some max number of neighs but compute sna/grid uses total 
+  // number of atoms.
+
+  ntotal = atomKK->nlocal + atomKK->nghost;
+  // Allocate view for number of neighbors per grid point
+  MemKK::realloc_kokkos(d_ninside,"ComputeSNAGridKokkos:ninside",total_range);
+
+  // "chunksize" variable is default 32768 in compute_sna_grid.cpp, and set by user 
+  // `total_range` is the number of grid points which may be larger than chunk size.
+  //printf(">>> total_range: %d\n", total_range);
+  chunksize = 32768;
+  chunk_size = MIN(chunksize, total_range);
+  chunk_offset = 0;
+
+  int vector_length_default = 1;
+  int team_size_default = 1;
+  if (!host_flag)
+    team_size_default = 32;//max_neighs;
+
+  while (chunk_offset < total_range) { // chunk up loop to prevent running out of memory
+
+    if (chunk_size > total_range - chunk_offset)
+      chunk_size = total_range - chunk_offset;
+
+    //Neigh
+    {
+      int vector_length = vector_length_default;
+      int team_size = team_size_default;
+      check_team_size_for<TagComputeGaussianGridLocalNeigh>(chunk_size,team_size,vector_length);
+      printf(">>> Check 1 %d %d %d\n", chunk_size, team_size, vector_length);
+      typename Kokkos::TeamPolicy<DeviceType, TagComputeGaussianGridLocalNeigh> policy_neigh(chunk_size,team_size,vector_length);
+      printf(">>> Check 2\n");
+      Kokkos::parallel_for("ComputeGaussianGridLocalNeigh",policy_neigh,*this);
+    }
+
+    // Proceed to the next chunk.
+    chunk_offset += chunk_size;
+  } // end while
+
+  copymode = 0;
+
+  k_alocal.template modify<DeviceType>();
+  k_alocal.template sync<LMPHostType>();
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void ComputeGaussianGridLocalKokkos<DeviceType>::operator() (TagComputeGaussianGridLocalNeigh,const typename Kokkos::TeamPolicy<DeviceType, TagComputeGaussianGridLocalNeigh>::member_type& team) const
+{
+  const int ii = team.league_rank();
+  //printf("%d\n", ii);
+}
+
+/* ----------------------------------------------------------------------
+   check max team size
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<class TagStyle>
+void ComputeGaussianGridLocalKokkos<DeviceType>::check_team_size_for(int inum, int &team_size, int vector_length) {
+  int team_size_max;
+
+  team_size_max = Kokkos::TeamPolicy<DeviceType,TagStyle>(inum,Kokkos::AUTO).team_size_max(*this,Kokkos::ParallelForTag());
+
+  if (team_size*vector_length > team_size_max)
+    team_size = team_size_max/vector_length;
 }
 
 namespace LAMMPS_NS {
diff --git a/src/KOKKOS/compute_gaussian_grid_local_kokkos.h b/src/KOKKOS/compute_gaussian_grid_local_kokkos.h
index 7698ce9567..474797584f 100644
--- a/src/KOKKOS/compute_gaussian_grid_local_kokkos.h
+++ b/src/KOKKOS/compute_gaussian_grid_local_kokkos.h
@@ -29,7 +29,7 @@ ComputeStyle(gaussian/grid/local/kk/host,ComputeGaussianGridLocalKokkos<LMPHostT
 namespace LAMMPS_NS {
 
 // clang-format off
-//struct TagComputeGaussianGridLocal {};
+struct TagComputeGaussianGridLocalNeigh{};
 // clang-format on
 
 template <class DeviceType> class ComputeGaussianGridLocalKokkos : public ComputeGaussianGridLocal {
@@ -37,13 +37,25 @@ template <class DeviceType> class ComputeGaussianGridLocalKokkos : public Comput
   typedef DeviceType device_type;
   typedef ArrayTypes<DeviceType> AT;
 
+  // Static team/tile sizes for device offload
+
+#ifdef KOKKOS_ENABLE_HIP
+  static constexpr int team_size_compute_neigh = 2;
+#else
+  static constexpr int team_size_compute_neigh = 4;
+#endif
+
   ComputeGaussianGridLocalKokkos(class LAMMPS *, int, char **);
   ~ComputeGaussianGridLocalKokkos() override;
+  void setup() override;
   void init() override;
   void compute_local() override;
 
-  //KOKKOS_INLINE_FUNCTION
-  //void operator()(TagComputeGaussianGridLocal const int &) const;
+  template<class TagStyle>
+  void check_team_size_for(int, int&, int);
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (TagComputeGaussianGridLocalNeigh, const typename Kokkos::TeamPolicy<DeviceType, TagComputeGaussianGridLocalNeigh>::member_type& team) const;
 
  private:
   //double adof, mvv2e, mv2d, boltz;
@@ -52,6 +64,12 @@ template <class DeviceType> class ComputeGaussianGridLocalKokkos : public Comput
   Kokkos::View<int*, DeviceType> d_ninside;                // ninside for all atoms in list
   Kokkos::View<int*, DeviceType> d_map;                    // mapping from atom types to elements
 
+  typedef Kokkos::DualView<F_FLOAT**, DeviceType> tdual_fparams;
+  tdual_fparams k_cutsq;
+  typedef Kokkos::View<const F_FLOAT**, DeviceType,
+      Kokkos::MemoryTraits<Kokkos::RandomAccess> > t_fparams_rnd;
+  t_fparams_rnd rnd_cutsq;
+
   /*
   typename AT::t_x_array x;
   typename AT::t_v_array v;
@@ -67,6 +85,19 @@ template <class DeviceType> class ComputeGaussianGridLocalKokkos : public Comput
 
   //DAT::tdual_float_2d k_result;
   //typename AT::t_float_2d d_result;
+
+  int max_neighs, inum, chunk_size, chunk_offset;
+  int host_flag;
+  int total_range; // total number of loop iterations in grid
+  int xlen, ylen, zlen;
+  int chunksize; 
+  int ntotal; 
+
+  typename AT::t_x_array_randomread x;
+  typename AT::t_int_1d_randomread type;
+
+  DAT::tdual_float_2d k_alocal;
+  typename AT::t_float_2d d_alocal;
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/KOKKOS/compute_sna_grid_kokkos_impl.h b/src/KOKKOS/compute_sna_grid_kokkos_impl.h
index bd95c6a62c..81f3173a7d 100644
--- a/src/KOKKOS/compute_sna_grid_kokkos_impl.h
+++ b/src/KOKKOS/compute_sna_grid_kokkos_impl.h
@@ -135,7 +135,9 @@ ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::ComputeSNAGridKokkos
 template<class DeviceType, typename real_type, int vector_length>
 ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::~ComputeSNAGridKokkos()
 {
+  //printf(">>> ComputeSNAGridKokkos destruct begin copymode %d\n", copymode);
   if (copymode) return;
+  //printf(">>> After copymode\n");
 
   memoryKK->destroy_kokkos(k_cutsq,cutsq);
   //memoryKK->destroy_kokkos(k_grid,grid);

From 9eb26e4cd0c995e4b159d5d765cc73af79b2e703 Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Mon, 26 Jun 2023 16:43:28 -0600
Subject: [PATCH 381/488] Shallow copy Kokkos written array to returned array
 variable

---
 .../compute_gaussian_grid_local_kokkos.cpp    | 135 +++++++++++++++++-
 .../compute_gaussian_grid_local_kokkos.h      |  12 ++
 src/ML-SNAP/compute_gaussian_grid_local.cpp   |  11 +-
 src/ML-SNAP/compute_gaussian_grid_local.h     |   2 +-
 src/ML-SNAP/compute_grid_local.cpp            |  10 ++
 5 files changed, 163 insertions(+), 7 deletions(-)

diff --git a/src/KOKKOS/compute_gaussian_grid_local_kokkos.cpp b/src/KOKKOS/compute_gaussian_grid_local_kokkos.cpp
index e7da2a315a..5158cb5246 100644
--- a/src/KOKKOS/compute_gaussian_grid_local_kokkos.cpp
+++ b/src/KOKKOS/compute_gaussian_grid_local_kokkos.cpp
@@ -66,16 +66,25 @@ ComputeGaussianGridLocalKokkos<DeviceType>::ComputeGaussianGridLocalKokkos(LAMMP
   }
   //printf(">>> 1\n");
   // Set up element lists
-  MemKK::realloc_kokkos(d_radelem,"ComputeSNAGridKokkos::radelem",nelements);
   int n = atom->ntypes;
+  MemKK::realloc_kokkos(d_radelem,"ComputeSNAGridKokkos::radelem",nelements);
+  MemKK::realloc_kokkos(d_sigmaelem,"ComputeSNAGridKokkos::sigmaelem",n+1);
+  MemKK::realloc_kokkos(d_prefacelem,"ComputeSNAGridKokkos::prefacelem",n+1);
+  MemKK::realloc_kokkos(d_argfacelem,"ComputeSNAGridKokkos::argfacelem",n+1);
   MemKK::realloc_kokkos(d_map,"ComputeSNAGridKokkos::map",n+1);
   //printf(">>> 2\n");
   auto h_radelem = Kokkos::create_mirror_view(d_radelem);
+  auto h_sigmaelem = Kokkos::create_mirror_view(d_sigmaelem);
+  auto h_prefacelem = Kokkos::create_mirror_view(d_prefacelem);
+  auto h_argfacelem = Kokkos::create_mirror_view(d_argfacelem);
   auto h_map = Kokkos::create_mirror_view(d_map);
   //printf(">>> 3\n");
   // start from index 1 because of how compute sna/grid is
   for (int i = 1; i <= atom->ntypes; i++) {
     h_radelem(i-1) = radelem[i];
+    h_sigmaelem(i-1) = sigmaelem[i];
+    h_prefacelem(i-1) = prefacelem[i];
+    h_argfacelem(i-1) = argfacelem[i];
   }
   //printf(">>> 4\n");
   // In pair snap some things like `map` get allocated regardless of chem flag.
@@ -87,6 +96,9 @@ ComputeGaussianGridLocalKokkos<DeviceType>::ComputeGaussianGridLocalKokkos(LAMMP
   */
   //printf(">>> 5\n");
   Kokkos::deep_copy(d_radelem,h_radelem);
+  Kokkos::deep_copy(d_sigmaelem,h_sigmaelem);
+  Kokkos::deep_copy(d_prefacelem, h_prefacelem);
+  Kokkos::deep_copy(d_argfacelem, h_argfacelem);
   Kokkos::deep_copy(d_map,h_map);
   //printf(">>> 6\n");
 
@@ -127,6 +139,8 @@ void ComputeGaussianGridLocalKokkos<DeviceType>::setup()
   //gridlocal_allocated = 1;
   //array = gridall;
 
+  array_local = alocal;
+
   d_alocal = k_alocal.template view<DeviceType>();
   //d_grid = k_grid.template view<DeviceType>();
   //d_gridall = k_gridall.template view<DeviceType>();
@@ -188,6 +202,23 @@ void ComputeGaussianGridLocalKokkos<DeviceType>::compute_local()
   if (!host_flag)
     team_size_default = 32;//max_neighs;
 
+  if (triclinic){
+    /*
+    xgrid[0] = domain->h[0]*xgrid[0] + domain->h[5]*xgrid[1] + domain->h[4]*xgrid[2] + domain->boxlo[0];
+    xgrid[1] = domain->h[1]*xgrid[1] + domain->h[3]*xgrid[2] + domain->boxlo[1];
+    xgrid[2] = domain->h[2]*xgrid[2] + domain->boxlo[2];
+    */
+    h0 = domain->h[0];
+    h1 = domain->h[1];
+    h2 = domain->h[2];
+    h3 = domain->h[3];
+    h4 = domain->h[4];   
+    h5 = domain->h[5];   
+    lo0 = domain->boxlo[0];
+    lo1 = domain->boxlo[1];
+    lo2 = domain->boxlo[2];
+  }
+
   while (chunk_offset < total_range) { // chunk up loop to prevent running out of memory
 
     if (chunk_size > total_range - chunk_offset)
@@ -198,9 +229,9 @@ void ComputeGaussianGridLocalKokkos<DeviceType>::compute_local()
       int vector_length = vector_length_default;
       int team_size = team_size_default;
       check_team_size_for<TagComputeGaussianGridLocalNeigh>(chunk_size,team_size,vector_length);
-      printf(">>> Check 1 %d %d %d\n", chunk_size, team_size, vector_length);
+      //printf(">>> Check 1 %d %d %d\n", chunk_size, team_size, vector_length);
       typename Kokkos::TeamPolicy<DeviceType, TagComputeGaussianGridLocalNeigh> policy_neigh(chunk_size,team_size,vector_length);
-      printf(">>> Check 2\n");
+      //printf(">>> Check 2\n");
       Kokkos::parallel_for("ComputeGaussianGridLocalNeigh",policy_neigh,*this);
     }
 
@@ -213,6 +244,8 @@ void ComputeGaussianGridLocalKokkos<DeviceType>::compute_local()
   k_alocal.template modify<DeviceType>();
   k_alocal.template sync<LMPHostType>();
 
+  printf(">>> k_alocal: %f\n", k_alocal.h_view(0,6));
+
 }
 
 /* ---------------------------------------------------------------------- */
@@ -223,6 +256,102 @@ void ComputeGaussianGridLocalKokkos<DeviceType>::operator() (TagComputeGaussianG
 {
   const int ii = team.league_rank();
   //printf("%d\n", ii);
+
+  if (ii >= chunk_size) return;
+
+  // extract grid index
+  int igrid = ii + chunk_offset;
+
+  // get a pointer to scratch memory
+  // This is used to cache whether or not an atom is within the cutoff.
+  // If it is, type_cache is assigned to the atom type.
+  // If it's not, it's assigned to -1.
+  const int tile_size = ntotal; //max_neighs; // number of elements per thread
+  const int team_rank = team.team_rank();
+  const int scratch_shift = team_rank * tile_size; // offset into pointer for entire team
+  int* type_cache = (int*)team.team_shmem().get_shmem(team.team_size() * tile_size * sizeof(int), 0) + scratch_shift;
+
+  // convert to grid indices
+
+  int iz = igrid/(xlen*ylen);
+  int i2 = igrid - (iz*xlen*ylen);
+  int iy = i2/xlen;
+  int ix = i2 % xlen;
+  iz += nzlo;
+  iy += nylo;
+  ix += nxlo;
+
+  double xgrid[3];
+
+  // index ii already captures the proper grid point
+  //int igrid = iz * (nx * ny) + iy * nx + ix;
+  //printf("%d %d\n", ii, igrid);
+
+  // grid2x converts igrid to ix,iy,iz like we've done before
+  // multiply grid integers by grid spacing delx, dely, delz
+  //grid2x(igrid, xgrid);
+  xgrid[0] = ix * delx;
+  xgrid[1] = iy * dely;
+  xgrid[2] = iz * delz;
+
+  if (triclinic) {
+
+    // Do a conversion on `xgrid` here like we do in the CPU version.
+
+    // Can't do this:
+    // domainKK->lamda2x(xgrid, xgrid);
+    // Because calling a __host__ function("lamda2x") from a __host__ __device__ function("operator()") is not allowed
+
+    // Using domainKK-> gives segfault, use domain-> instead since we're just accessing floats.
+    /*
+    xgrid[0] = domain->h[0]*xgrid[0] + domain->h[5]*xgrid[1] + domain->h[4]*xgrid[2] + domain->boxlo[0];
+    xgrid[1] = domain->h[1]*xgrid[1] + domain->h[3]*xgrid[2] + domain->boxlo[1];
+    xgrid[2] = domain->h[2]*xgrid[2] + domain->boxlo[2];
+    */
+    xgrid[0] = h0*xgrid[0] + h5*xgrid[1] + h4*xgrid[2] + lo0;
+    xgrid[1] = h1*xgrid[1] + h3*xgrid[2] + lo1;
+    xgrid[2] = h2*xgrid[2] + lo2;
+  }
+
+  const F_FLOAT xtmp = xgrid[0];
+  const F_FLOAT ytmp = xgrid[1];
+  const F_FLOAT ztmp = xgrid[2];
+
+  // Zeroing out the components, which are filled as a sum.
+  for (int icol = size_local_cols_base; icol < size_local_cols; icol++){
+    d_alocal(igrid, icol) = 0.0;
+  }
+
+  // currently, all grid points are type 1
+  // not clear what a better choice would be
+  
+  const int itype = 1;
+  int ielem = 0;
+  ielem = d_map[itype];
+  const double radi = d_radelem[ielem];
+
+  // Compute the number of neighbors, store rsq
+  int ninside = 0;
+  
+
+  // Looping over ntotal for now.
+  
+  for (int j = 0; j < ntotal; j++){
+    const F_FLOAT dx = x(j,0) - xtmp;
+    const F_FLOAT dy = x(j,1) - ytmp;
+    const F_FLOAT dz = x(j,2) - ztmp;
+    int jtype = type(j);
+    const F_FLOAT rsq = dx*dx + dy*dy + dz*dz;
+
+    if (rsq < rnd_cutsq(jtype, jtype) ) {
+      //printf("%f %f\n", d_prefacelem(jtype-1), d_argfacelem(jtype-1));
+      int icol = size_local_cols_base + jtype - 1;
+      d_alocal(igrid, icol) += d_prefacelem(jtype-1) * exp(-rsq * d_argfacelem(jtype-1));
+    }
+  }
+
+  //printf("%f\n", d_alocal(igrid, 6));
+  
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/KOKKOS/compute_gaussian_grid_local_kokkos.h b/src/KOKKOS/compute_gaussian_grid_local_kokkos.h
index 474797584f..db3e87a7e9 100644
--- a/src/KOKKOS/compute_gaussian_grid_local_kokkos.h
+++ b/src/KOKKOS/compute_gaussian_grid_local_kokkos.h
@@ -61,6 +61,9 @@ template <class DeviceType> class ComputeGaussianGridLocalKokkos : public Comput
   //double adof, mvv2e, mv2d, boltz;
 
   Kokkos::View<double*, DeviceType> d_radelem;              // element radii
+  Kokkos::View<double*, DeviceType> d_sigmaelem;
+  Kokkos::View<double*, DeviceType> d_prefacelem;
+  Kokkos::View<double*, DeviceType> d_argfacelem;
   Kokkos::View<int*, DeviceType> d_ninside;                // ninside for all atoms in list
   Kokkos::View<int*, DeviceType> d_map;                    // mapping from atom types to elements
 
@@ -98,6 +101,15 @@ template <class DeviceType> class ComputeGaussianGridLocalKokkos : public Comput
 
   DAT::tdual_float_2d k_alocal;
   typename AT::t_float_2d d_alocal;
+
+  // triclinic vars
+  /*
+  xgrid[0] = domain->h[0]*xgrid[0] + domain->h[5]*xgrid[1] + domain->h[4]*xgrid[2] + domain->boxlo[0];
+  xgrid[1] = domain->h[1]*xgrid[1] + domain->h[3]*xgrid[2] + domain->boxlo[1];
+  xgrid[2] = domain->h[2]*xgrid[2] + domain->boxlo[2];
+  */
+  double h0, h1, h2, h3, h4, h5;
+  double lo0, lo1, lo2;
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/ML-SNAP/compute_gaussian_grid_local.cpp b/src/ML-SNAP/compute_gaussian_grid_local.cpp
index ec75563bcf..c660a16cee 100644
--- a/src/ML-SNAP/compute_gaussian_grid_local.cpp
+++ b/src/ML-SNAP/compute_gaussian_grid_local.cpp
@@ -41,8 +41,8 @@ ComputeGaussianGridLocal::ComputeGaussianGridLocal(LAMMPS *lmp, int narg, char *
   arg += nargbase;
   narg -= nargbase;
 
-  double rfac0, rmin0;
-  int twojmax, switchflag, bzeroflag, bnormflag, wselfallflag;
+  //double rfac0, rmin0;
+  //int twojmax, switchflag, bzeroflag, bnormflag, wselfallflag;
 
   int ntypes = atom->ntypes;
   int nargmin = 4 + 2 * ntypes;
@@ -91,11 +91,14 @@ ComputeGaussianGridLocal::ComputeGaussianGridLocal(LAMMPS *lmp, int narg, char *
 
 ComputeGaussianGridLocal::~ComputeGaussianGridLocal()
 {
+  //printf(">>> ComputeGaussianGridLocal begin destruct copymode %d\n", copymode);
+  if (copymode) return;
   memory->destroy(radelem);
   memory->destroy(sigmaelem);
   memory->destroy(prefacelem);
   memory->destroy(argfacelem);
   memory->destroy(cutsq);
+  //printf(">>> ComputeGaussianGridLocal end destruct\n");
 }
 
 /* ---------------------------------------------------------------------- */
@@ -110,6 +113,8 @@ void ComputeGaussianGridLocal::init()
 
 void ComputeGaussianGridLocal::compute_local()
 {
+  printf(">>> compute_local CPU\n");
+  printf(">>> size_local_cols_base, size_local_cols: %d %d\n", size_local_cols_base, size_local_cols);
   invoked_local = update->ntimestep;
 
   // compute gaussian for each gridpoint
@@ -146,7 +151,7 @@ void ComputeGaussianGridLocal::compute_local()
           const double rsq = delx * delx + dely * dely + delz * delz;
           int jtype = type[j];
           if (rsq < cutsq[jtype][jtype]) {
-          int icol = size_local_cols_base + jtype - 1;
+            int icol = size_local_cols_base + jtype - 1;
             alocal[igrid][icol] += prefacelem[jtype] * exp(-rsq * argfacelem[jtype]);
           }
         }
diff --git a/src/ML-SNAP/compute_gaussian_grid_local.h b/src/ML-SNAP/compute_gaussian_grid_local.h
index cfab841a6e..72e7326b49 100644
--- a/src/ML-SNAP/compute_gaussian_grid_local.h
+++ b/src/ML-SNAP/compute_gaussian_grid_local.h
@@ -32,7 +32,7 @@ class ComputeGaussianGridLocal : public ComputeGridLocal {
   void compute_local() override;
   double memory_usage() override;
 
- private:
+ protected:
   int ncoeff;
   double **cutsq;
   double rcutfac;     // global cut-off scale
diff --git a/src/ML-SNAP/compute_grid_local.cpp b/src/ML-SNAP/compute_grid_local.cpp
index 0f275a9aae..5dd8185ae7 100644
--- a/src/ML-SNAP/compute_grid_local.cpp
+++ b/src/ML-SNAP/compute_grid_local.cpp
@@ -61,13 +61,16 @@ ComputeGridLocal::ComputeGridLocal(LAMMPS *lmp, int narg, char **arg) :
 
 ComputeGridLocal::~ComputeGridLocal()
 {
+  printf(">>> ComputeGridLocal begin destruct\n");
   deallocate();
+  printf(">>> ComputeGridLocal end destruct\n");
 }
 
 /* ---------------------------------------------------------------------- */
 
 void ComputeGridLocal::setup()
 {
+  printf(">>> ComputeGridLocal setup\n");
   deallocate();
   set_grid_global();
   set_grid_local();
@@ -106,6 +109,7 @@ void ComputeGridLocal::grid2lamda(int ix, int iy, int iz, double *x)
 
 void ComputeGridLocal::allocate()
 {
+  printf(">>> ComputeGridLocal::allocate %d %d\n", size_local_rows, size_local_cols);
   if (nxlo <= nxhi && nylo <= nyhi && nzlo <= nzhi) {
     gridlocal_allocated = 1;
     memory->create(alocal, size_local_rows, size_local_cols, "compute/grid/local:alocal");
@@ -119,10 +123,14 @@ void ComputeGridLocal::allocate()
 
 void ComputeGridLocal::deallocate()
 {
+  //printf(">>> ComputeGridLocal::deallocate begin gridlocal_allocated %d copymode %d\n", gridlocal_allocated, copymode);
+  if (copymode) return;
+
   if (gridlocal_allocated) {
     gridlocal_allocated = 0;
     memory->destroy(alocal);
   }
+  //printf(">>> ComputeGridLocal:: deallocate end\n");
   array_local = nullptr;
 }
 
@@ -178,6 +186,8 @@ void ComputeGridLocal::set_grid_local()
   //   the 2 equality if tests ensure a consistent decision
   //   as to which proc owns it
 
+  //printf(">>> ComputeGridLocal set_grid_local\n");
+
   double xfraclo, xfrachi, yfraclo, yfrachi, zfraclo, zfrachi;
 
   if (comm->layout != Comm::LAYOUT_TILED) {

From c871fe8505067017ca20e3ce46f8ba01344f4802 Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Mon, 26 Jun 2023 17:03:05 -0600
Subject: [PATCH 382/488] Fill grid geometry info

---
 src/KOKKOS/compute_gaussian_grid_local_kokkos.cpp | 8 ++++++++
 1 file changed, 8 insertions(+)

diff --git a/src/KOKKOS/compute_gaussian_grid_local_kokkos.cpp b/src/KOKKOS/compute_gaussian_grid_local_kokkos.cpp
index 5158cb5246..11eda3a3e2 100644
--- a/src/KOKKOS/compute_gaussian_grid_local_kokkos.cpp
+++ b/src/KOKKOS/compute_gaussian_grid_local_kokkos.cpp
@@ -322,6 +322,14 @@ void ComputeGaussianGridLocalKokkos<DeviceType>::operator() (TagComputeGaussianG
     d_alocal(igrid, icol) = 0.0;
   }
 
+  // Fill grid info columns
+  d_alocal(igrid, 0) = ix;
+  d_alocal(igrid, 1) = iy;
+  d_alocal(igrid, 2) = iz;
+  d_alocal(igrid, 3) = xtmp;
+  d_alocal(igrid, 4) = ytmp;
+  d_alocal(igrid, 5) = ztmp;
+
   // currently, all grid points are type 1
   // not clear what a better choice would be
   

From 969cc5dc035d69c574aa860283ff6728c2553887 Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Mon, 26 Jun 2023 17:41:13 -0600
Subject: [PATCH 383/488] Tweak TeamPolicy settings for speedup

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

diff --git a/src/KOKKOS/compute_gaussian_grid_local_kokkos.cpp b/src/KOKKOS/compute_gaussian_grid_local_kokkos.cpp
index 11eda3a3e2..55e5b599e7 100644
--- a/src/KOKKOS/compute_gaussian_grid_local_kokkos.cpp
+++ b/src/KOKKOS/compute_gaussian_grid_local_kokkos.cpp
@@ -193,14 +193,14 @@ void ComputeGaussianGridLocalKokkos<DeviceType>::compute_local()
   // "chunksize" variable is default 32768 in compute_sna_grid.cpp, and set by user 
   // `total_range` is the number of grid points which may be larger than chunk size.
   //printf(">>> total_range: %d\n", total_range);
-  chunksize = 32768;
+  chunksize = 10*32768; // 100*32768
   chunk_size = MIN(chunksize, total_range);
   chunk_offset = 0;
 
   int vector_length_default = 1;
   int team_size_default = 1;
   if (!host_flag)
-    team_size_default = 32;//max_neighs;
+    team_size_default = 1; // cost will increase with increasing team size //32;//max_neighs;
 
   if (triclinic){
     /*

From be5eb198c345ba35e9020a5d2fbd0cefbbe47f90 Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Tue, 27 Jun 2023 11:50:00 -0600
Subject: [PATCH 384/488] Clean up debug prints

---
 src/KOKKOS/compute_gaussian_grid_local_kokkos.cpp | 12 ++++++------
 src/ML-SNAP/compute_gaussian_grid_local.cpp       |  4 ++--
 src/ML-SNAP/compute_grid_local.cpp                |  8 ++++----
 3 files changed, 12 insertions(+), 12 deletions(-)

diff --git a/src/KOKKOS/compute_gaussian_grid_local_kokkos.cpp b/src/KOKKOS/compute_gaussian_grid_local_kokkos.cpp
index 55e5b599e7..a52d747922 100644
--- a/src/KOKKOS/compute_gaussian_grid_local_kokkos.cpp
+++ b/src/KOKKOS/compute_gaussian_grid_local_kokkos.cpp
@@ -109,14 +109,14 @@ ComputeGaussianGridLocalKokkos<DeviceType>::ComputeGaussianGridLocalKokkos(LAMMP
 template<class DeviceType>
 ComputeGaussianGridLocalKokkos<DeviceType>::~ComputeGaussianGridLocalKokkos()
 {
-  printf(">>> ComputeGaussianGridLocalKokkos destruct begin, copymode %d\n", copymode);
+  //printf(">>> ComputeGaussianGridLocalKokkos destruct begin, copymode %d\n", copymode);
   if (copymode) return;
 
   memoryKK->destroy_kokkos(k_cutsq,cutsq);
   memoryKK->destroy_kokkos(k_alocal,alocal);
   //gridlocal_allocated = 0;
 
-  printf(">>> ComputeGaussianGridLocalKokkos end\n");
+  //printf(">>> ComputeGaussianGridLocalKokkos end\n");
 }
 
 /* ---------------------------------------------------------------------- */
@@ -133,7 +133,7 @@ void ComputeGaussianGridLocalKokkos<DeviceType>::setup()
   ComputeGridLocal::setup();
 
   // allocate arrays
-  printf(">>> rows cols kokkos init: %d %d\n", size_local_rows, size_local_cols);
+  //printf(">>> rows cols kokkos init: %d %d\n", size_local_rows, size_local_cols);
   memoryKK->create_kokkos(k_alocal, alocal, size_local_rows, size_local_cols, "grid:alocal");
 
   //gridlocal_allocated = 1;
@@ -160,7 +160,7 @@ void ComputeGaussianGridLocalKokkos<DeviceType>::init()
 template<class DeviceType>
 void ComputeGaussianGridLocalKokkos<DeviceType>::compute_local()
 {
-  printf(">>> compute_local Kokkos begin\n");
+  //printf(">>> compute_local Kokkos begin\n");
 
   if (host_flag) {
     return;
@@ -193,7 +193,7 @@ void ComputeGaussianGridLocalKokkos<DeviceType>::compute_local()
   // "chunksize" variable is default 32768 in compute_sna_grid.cpp, and set by user 
   // `total_range` is the number of grid points which may be larger than chunk size.
   //printf(">>> total_range: %d\n", total_range);
-  chunksize = 10*32768; // 100*32768
+  chunksize = 32768; // 100*32768
   chunk_size = MIN(chunksize, total_range);
   chunk_offset = 0;
 
@@ -244,7 +244,7 @@ void ComputeGaussianGridLocalKokkos<DeviceType>::compute_local()
   k_alocal.template modify<DeviceType>();
   k_alocal.template sync<LMPHostType>();
 
-  printf(">>> k_alocal: %f\n", k_alocal.h_view(0,6));
+  //printf(">>> k_alocal: %f\n", k_alocal.h_view(0,6));
 
 }
 
diff --git a/src/ML-SNAP/compute_gaussian_grid_local.cpp b/src/ML-SNAP/compute_gaussian_grid_local.cpp
index c660a16cee..c18aa31d05 100644
--- a/src/ML-SNAP/compute_gaussian_grid_local.cpp
+++ b/src/ML-SNAP/compute_gaussian_grid_local.cpp
@@ -113,8 +113,8 @@ void ComputeGaussianGridLocal::init()
 
 void ComputeGaussianGridLocal::compute_local()
 {
-  printf(">>> compute_local CPU\n");
-  printf(">>> size_local_cols_base, size_local_cols: %d %d\n", size_local_cols_base, size_local_cols);
+  //printf(">>> compute_local CPU\n");
+  //printf(">>> size_local_cols_base, size_local_cols: %d %d\n", size_local_cols_base, size_local_cols);
   invoked_local = update->ntimestep;
 
   // compute gaussian for each gridpoint
diff --git a/src/ML-SNAP/compute_grid_local.cpp b/src/ML-SNAP/compute_grid_local.cpp
index 5dd8185ae7..6065f38171 100644
--- a/src/ML-SNAP/compute_grid_local.cpp
+++ b/src/ML-SNAP/compute_grid_local.cpp
@@ -61,16 +61,16 @@ ComputeGridLocal::ComputeGridLocal(LAMMPS *lmp, int narg, char **arg) :
 
 ComputeGridLocal::~ComputeGridLocal()
 {
-  printf(">>> ComputeGridLocal begin destruct\n");
+  //printf(">>> ComputeGridLocal begin destruct\n");
   deallocate();
-  printf(">>> ComputeGridLocal end destruct\n");
+  //printf(">>> ComputeGridLocal end destruct\n");
 }
 
 /* ---------------------------------------------------------------------- */
 
 void ComputeGridLocal::setup()
 {
-  printf(">>> ComputeGridLocal setup\n");
+  //printf(">>> ComputeGridLocal setup\n");
   deallocate();
   set_grid_global();
   set_grid_local();
@@ -109,7 +109,7 @@ void ComputeGridLocal::grid2lamda(int ix, int iy, int iz, double *x)
 
 void ComputeGridLocal::allocate()
 {
-  printf(">>> ComputeGridLocal::allocate %d %d\n", size_local_rows, size_local_cols);
+  //printf(">>> ComputeGridLocal::allocate %d %d\n", size_local_rows, size_local_cols);
   if (nxlo <= nxhi && nylo <= nyhi && nzlo <= nzhi) {
     gridlocal_allocated = 1;
     memory->create(alocal, size_local_rows, size_local_cols, "compute/grid/local:alocal");

From 3f9cc8f0fdd4bf272da65ee5cc1eb66df1bef6c9 Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Fri, 7 Jul 2023 17:08:41 -0600
Subject: [PATCH 385/488] Initial sna/grid/local/kk implement

---
 src/KOKKOS/compute_sna_grid_local_kokkos.cpp  |  81 ++
 src/KOKKOS/compute_sna_grid_local_kokkos.h    | 310 ++++++
 .../compute_sna_grid_local_kokkos_impl.h      | 924 ++++++++++++++++++
 src/ML-SNAP/compute_sna_grid_local.cpp        |   6 +-
 src/ML-SNAP/compute_sna_grid_local.h          |   6 +-
 5 files changed, 1324 insertions(+), 3 deletions(-)
 create mode 100644 src/KOKKOS/compute_sna_grid_local_kokkos.cpp
 create mode 100644 src/KOKKOS/compute_sna_grid_local_kokkos.h
 create mode 100644 src/KOKKOS/compute_sna_grid_local_kokkos_impl.h

diff --git a/src/KOKKOS/compute_sna_grid_local_kokkos.cpp b/src/KOKKOS/compute_sna_grid_local_kokkos.cpp
new file mode 100644
index 0000000000..087dbc5fd5
--- /dev/null
+++ b/src/KOKKOS/compute_sna_grid_local_kokkos.cpp
@@ -0,0 +1,81 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "compute_sna_grid_local_kokkos.h"
+#include "compute_sna_grid_local_kokkos_impl.h"
+
+namespace LAMMPS_NS {
+
+template class ComputeSNAGridLocalKokkosDevice<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class ComputeSNAGridLocalKokkosHost<LMPHostType>;
+#endif
+
+}
+
+
+
+
+// The following chunk will compile but we're gonna try a wrapper approach like pair snap.
+/*
+#include "compute_sna_grid_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "comm.h"
+#include "error.h"
+#include "memory_kokkos.h"
+#include "modify.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "neighbor_kokkos.h"
+#include "sna_kokkos.h"
+#include "update.h"
+
+using namespace LAMMPS_NS;
+
+// ----------------------------------------------------------------------
+
+template<class DeviceType>
+ComputeSNAGridKokkos<DeviceType>::ComputeSNAGridKokkos(LAMMPS *lmp, int narg, char **arg) :
+  ComputeSNAGrid(lmp, narg, arg)
+{
+
+  printf("^^^ inside ComputeSNAGridKokkos constructor\n");
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = EMPTY_MASK;
+  datamask_modify = EMPTY_MASK;
+
+}
+
+// ----------------------------------------------------------------------
+
+template<class DeviceType>
+ComputeSNAGridKokkos<DeviceType>::~ComputeSNAGridKokkos()
+{
+  if (copymode) return;
+
+
+}
+
+namespace LAMMPS_NS {
+template class ComputeSNAGridKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class ComputeSNAGridKokkos<LMPHostType>;
+#endif
+}
+*/
+
diff --git a/src/KOKKOS/compute_sna_grid_local_kokkos.h b/src/KOKKOS/compute_sna_grid_local_kokkos.h
new file mode 100644
index 0000000000..9fccb39aa2
--- /dev/null
+++ b/src/KOKKOS/compute_sna_grid_local_kokkos.h
@@ -0,0 +1,310 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef COMPUTE_CLASS
+// clang-format off
+ComputeStyle(sna/grid/local/kk,ComputeSNAGridLocalKokkosDevice<LMPDeviceType>);
+ComputeStyle(sna/grid/local/kk/device,ComputeSNAGridLocalKokkosDevice<LMPDeviceType>);
+#ifdef LMP_KOKKOS_GPU
+ComputeStyle(sna/grid/local/kk/host,ComputeSNAGridLocalKokkosHost<LMPHostType>);
+#else
+ComputeStyle(sna/grid/local/kk/host,ComputeSNAGridLocalKokkosDevice<LMPHostType>);
+#endif
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_COMPUTE_SNA_GRID_LOCAL_KOKKOS_H
+#define LMP_COMPUTE_SNA_GRID_LOCAL_KOKKOS_H
+
+#include "compute_sna_grid_local.h"
+#include "kokkos_type.h"
+//#include "pair_snap.h"
+//#include "kokkos_type.h"
+//#include "neigh_list_kokkos.h"
+#include "sna_kokkos.h"
+//#include "pair_kokkos.h"
+
+namespace LAMMPS_NS {
+
+// Routines for both the CPU and GPU backend
+//template<int NEIGHFLAG, int EVFLAG>
+//struct TagPairSNAPComputeForce{};
+
+
+// GPU backend only
+/*
+struct TagPairSNAPComputeNeigh{};
+struct TagPairSNAPComputeCayleyKlein{};
+struct TagPairSNAPPreUi{};
+struct TagPairSNAPComputeUiSmall{}; // more parallelism, more divergence
+struct TagPairSNAPComputeUiLarge{}; // less parallelism, no divergence
+struct TagPairSNAPTransformUi{}; // re-order ulisttot from SoA to AoSoA, zero ylist
+struct TagPairSNAPComputeZi{};
+struct TagPairSNAPBeta{};
+struct TagPairSNAPComputeBi{};
+struct TagPairSNAPTransformBi{}; // re-order blist from AoSoA to AoS
+struct TagPairSNAPComputeYi{};
+struct TagPairSNAPComputeYiWithZlist{};
+template<int dir>
+struct TagPairSNAPComputeFusedDeidrjSmall{}; // more parallelism, more divergence
+template<int dir>
+struct TagPairSNAPComputeFusedDeidrjLarge{}; // less parallelism, no divergence
+*/
+//struct TagPairSNAPPreUi{};
+struct TagCSNAGridLocalComputeNeigh{};
+struct TagCSNAGridLocalComputeCayleyKlein{};
+struct TagCSNAGridLocalPreUi{};
+struct TagCSNAGridLocalComputeUiSmall{}; // more parallelism, more divergence
+struct TagCSNAGridLocalComputeUiLarge{}; // less parallelism, no divergence
+struct TagCSNAGridLocalTransformUi{}; // re-order ulisttot from SoA to AoSoA, zero ylist
+struct TagCSNAGridLocalComputeZi{};
+struct TagCSNAGridLocalComputeBi{};
+struct TagCSNAGridLocalTransformBi{}; // re-order blist from AoSoA to AoS
+struct TagCSNAGridLocal2Fill{}; // fill the gridlocal array
+//struct TagCSNAGridLocalFill2{}; // fill the gridlocal array using same kinda loop as ComputeForce
+
+struct TagComputeSNAGridLocalLoop{};
+struct TagComputeSNAGridLocal3D{};
+
+// CPU backend only
+/*
+struct TagPairSNAPComputeNeighCPU{};
+struct TagPairSNAPPreUiCPU{};
+struct TagPairSNAPComputeUiCPU{};
+struct TagPairSNAPTransformUiCPU{};
+struct TagPairSNAPComputeZiCPU{};
+struct TagPairSNAPBetaCPU{};
+struct TagPairSNAPComputeBiCPU{};
+struct TagPairSNAPZeroYiCPU{};
+struct TagPairSNAPComputeYiCPU{};
+struct TagPairSNAPComputeDuidrjCPU{};
+struct TagPairSNAPComputeDeidrjCPU{};
+*/
+struct TagComputeSNAGridLocalLoopCPU{};
+
+//template<class DeviceType>
+template<class DeviceType, typename real_type_, int vector_length_>
+class ComputeSNAGridLocalKokkos : public ComputeSNAGridLocal {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+
+  static constexpr int vector_length = vector_length_;
+  using real_type = real_type_;
+  using complex = SNAComplex<real_type>;
+
+  // Static team/tile sizes for device offload
+
+#ifdef KOKKOS_ENABLE_HIP
+  static constexpr int team_size_compute_neigh = 2;
+  static constexpr int tile_size_compute_ck = 2;
+  static constexpr int tile_size_pre_ui = 2;
+  static constexpr int team_size_compute_ui = 2;
+  static constexpr int tile_size_transform_ui = 2;
+  static constexpr int tile_size_compute_zi = 2;
+  static constexpr int tile_size_compute_bi = 2;
+  static constexpr int tile_size_transform_bi = 2;
+  static constexpr int tile_size_compute_yi = 2;
+  static constexpr int team_size_compute_fused_deidrj = 2;
+#else
+  static constexpr int team_size_compute_neigh = 4;
+  static constexpr int tile_size_compute_ck = 4;
+  static constexpr int tile_size_pre_ui = 4;
+  static constexpr int team_size_compute_ui = sizeof(real_type) == 4 ? 8 : 4;
+  static constexpr int tile_size_transform_ui = 4;
+  static constexpr int tile_size_compute_zi = 8;
+  static constexpr int tile_size_compute_bi = 4;
+  static constexpr int tile_size_transform_bi = 4;
+  static constexpr int tile_size_compute_yi = 8;
+  static constexpr int team_size_compute_fused_deidrj = sizeof(real_type) == 4 ? 4 : 2;
+#endif
+
+  // Custom MDRangePolicy, Rank3, to reduce verbosity of kernel launches
+  // This hides the Kokkos::IndexType<int> and Kokkos::Rank<3...>
+  // and reduces the verbosity of the LaunchBound by hiding the explicit
+  // multiplication by vector_length
+  template <class Device, int num_tiles, class TagComputeSNAP>
+  using Snap3DRangePolicy = typename Kokkos::MDRangePolicy<Device, Kokkos::IndexType<int>, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, Kokkos::LaunchBounds<vector_length * num_tiles>, TagComputeSNAP>;
+
+  // MDRangePolicy for the 3D grid loop:
+  template <class Device, class TagComputeSNAP>
+  using CSNAGridLocal3DPolicy = typename Kokkos::MDRangePolicy<Device, Kokkos::IndexType<int>, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>>;
+
+  // Testing out team policies
+  template <class Device, int num_teams,  class TagComputeSNAP>
+  using CSNAGridLocalTeamPolicy = typename Kokkos::TeamPolicy<Device, Kokkos::LaunchBounds<vector_length * num_teams>, TagComputeSNAP>;
+
+  // Custom SnapAoSoATeamPolicy to reduce the verbosity of kernel launches
+  // This hides the LaunchBounds abstraction by hiding the explicit
+  // multiplication by vector length
+  template <class Device, int num_teams, class TagComputeSNAP>
+  using SnapAoSoATeamPolicy = typename Kokkos::TeamPolicy<Device, Kokkos::LaunchBounds<vector_length * num_teams>, TagComputeSNAP>;
+
+  ComputeSNAGridLocalKokkos(class LAMMPS *, int, char **);
+  ~ComputeSNAGridLocalKokkos() override;
+
+  void init() override;
+  void setup() override;
+  void compute_local() override;
+
+  // Utility functions for teams
+
+  template<class TagStyle>
+  void check_team_size_for(int, int&);
+
+  template<class TagStyle>
+  void check_team_size_reduce(int, int&);
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (TagComputeSNAGridLocalLoop, const int& ) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (TagComputeSNAGridLocalLoopCPU, const int&) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (TagCSNAGridLocalComputeNeigh,const typename Kokkos::TeamPolicy<DeviceType, TagCSNAGridLocalComputeNeigh>::member_type& team) const;
+
+  // PrintNeigh
+  //void operator() (TagPrintNeigh,const typename Kokkos::TeamPolicy<DeviceType, TagPrintNeigh>::member_type& team) const;
+
+  // 3D case - used by parallel_for
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagComputeSNAGridLocal3D, const int& iz, const int& iy, const int& ix) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (TagCSNAGridLocalComputeCayleyKlein, const int iatom_mod, const int jnbor, const int iatom_div) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (TagCSNAGridLocalPreUi,const int iatom_mod, const int j, const int iatom_div) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (TagCSNAGridLocalComputeUiSmall,const typename Kokkos::TeamPolicy<DeviceType, TagCSNAGridLocalComputeUiSmall>::member_type& team) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (TagCSNAGridLocalComputeUiLarge,const typename Kokkos::TeamPolicy<DeviceType, TagCSNAGridLocalComputeUiLarge>::member_type& team) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (TagCSNAGridLocalTransformUi,const int iatom_mod, const int j, const int iatom_div) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (TagCSNAGridLocalComputeZi,const int iatom_mod, const int idxz, const int iatom_div) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (TagCSNAGridLocalComputeBi,const int iatom_mod, const int idxb, const int iatom_div) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (TagCSNAGridLocalTransformBi,const int iatom_mod, const int idxb, const int iatom_div) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (TagCSNAGridLocal2Fill,const int& ii) const;
+
+ protected:
+
+  SNAKokkos<DeviceType, real_type, vector_length> snaKK;
+
+  int max_neighs, chunk_size, chunk_offset;
+  int host_flag;
+  int ntotal;
+  int total_range; // total number of loop iterations in grid
+  int zlen; //= nzhi-nzlo+1;
+  int ylen; //= nyhi-nylo+1;
+  int xlen; //= nxhi-nxlo+1;
+
+  double cutsq_tmp; // temporary cutsq until we get a view
+
+  Kokkos::View<real_type*, DeviceType> d_radelem;              // element radii
+  Kokkos::View<real_type*, DeviceType> d_wjelem;               // elements weights
+  //Kokkos::View<real_type**, Kokkos::LayoutRight, DeviceType> d_coeffelem;           // element bispectrum coefficients
+  Kokkos::View<real_type*, DeviceType> d_sinnerelem;           // element inner cutoff midpoint
+  Kokkos::View<real_type*, DeviceType> d_dinnerelem;           // element inner cutoff half-width
+  Kokkos::View<T_INT*, DeviceType> d_ninside;                // ninside for all atoms in list
+  Kokkos::View<T_INT*, DeviceType> d_map;                    // mapping from atom types to elements
+  Kokkos::View<real_type*, DeviceType> d_test;              // test view
+
+  typedef Kokkos::DualView<F_FLOAT**, DeviceType> tdual_fparams;
+  tdual_fparams k_cutsq;
+  typedef Kokkos::View<const F_FLOAT**, DeviceType,
+      Kokkos::MemoryTraits<Kokkos::RandomAccess> > t_fparams_rnd;
+  t_fparams_rnd rnd_cutsq;
+
+  typename AT::t_x_array_randomread x;
+  typename AT::t_int_1d_randomread type;
+  DAT::tdual_float_2d k_grid;
+  DAT::tdual_float_2d k_gridall;
+  typename AT::t_float_2d d_grid;
+  typename AT::t_float_2d d_gridall;
+
+  DAT::tdual_float_4d k_gridlocal;
+  typename AT::t_float_4d d_gridlocal;
+
+
+  // Utility routine which wraps computing per-team scratch size requirements for
+  // ComputeNeigh, ComputeUi, and ComputeFusedDeidrj
+  template <typename scratch_type>
+  int scratch_size_helper(int values_per_team);
+
+  class DomainKokkos *domainKK;
+
+  // triclinic vars
+  /*
+  xgrid[0] = domain->h[0]*xgrid[0] + domain->h[5]*xgrid[1] + domain->h[4]*xgrid[2] + domain->boxlo[0];
+  xgrid[1] = domain->h[1]*xgrid[1] + domain->h[3]*xgrid[2] + domain->boxlo[1];
+  xgrid[2] = domain->h[2]*xgrid[2] + domain->boxlo[2];
+  */
+  double h0, h1, h2, h3, h4, h5;
+  double lo0, lo1, lo2;
+
+};
+
+// These wrapper classes exist to make the compute style factory happy/avoid having
+// to extend the compute  style factory to support Compute classes w/an arbitrary number
+// of extra template parameters
+
+template <class DeviceType>
+class ComputeSNAGridLocalKokkosDevice : public ComputeSNAGridLocalKokkos<DeviceType, SNAP_KOKKOS_REAL, SNAP_KOKKOS_DEVICE_VECLEN> {
+
+ private:
+  using Base = ComputeSNAGridLocalKokkos<DeviceType, SNAP_KOKKOS_REAL, SNAP_KOKKOS_DEVICE_VECLEN>;
+
+ public:
+
+  ComputeSNAGridLocalKokkosDevice(class LAMMPS *, int, char **);
+
+  void init() override;
+  void compute_local() override;
+  //void setup() override;
+
+};
+
+#ifdef LMP_KOKKOS_GPU
+template <class DeviceType>
+class ComputeSNAGridLocalKokkosHost : public ComputeSNAGridLocalKokkos<DeviceType, SNAP_KOKKOS_REAL, SNAP_KOKKOS_HOST_VECLEN> {
+
+ private:
+  using Base = ComputeSNAGridLocalKokkos<DeviceType, SNAP_KOKKOS_REAL, SNAP_KOKKOS_HOST_VECLEN>;
+
+ public:
+
+  ComputeSNAGridLocalKokkosHost(class LAMMPS *, int, char **);
+
+  void init() override;
+  void compute_local() override;
+
+};
+#endif
+
+}
+
+#endif
+#endif
\ No newline at end of file
diff --git a/src/KOKKOS/compute_sna_grid_local_kokkos_impl.h b/src/KOKKOS/compute_sna_grid_local_kokkos_impl.h
new file mode 100644
index 0000000000..67ea878143
--- /dev/null
+++ b/src/KOKKOS/compute_sna_grid_local_kokkos_impl.h
@@ -0,0 +1,924 @@
+// clang-format off
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing authors: Christian Trott (SNL), Stan Moore (SNL),
+                         Evan Weinberg (NVIDIA)
+------------------------------------------------------------------------- */
+
+#include "compute_sna_grid_local_kokkos.h"
+#include "pair_snap_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "comm.h"
+#include "error.h"
+#include "memory_kokkos.h"
+#include "modify.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "neighbor_kokkos.h"
+//#include "sna_kokkos.h"
+#include "domain.h"
+#include "domain_kokkos.h"
+#include "sna.h"
+#include "update.h"
+
+#include <cmath>
+#include <cstdlib>
+#include <cstring>
+
+#include <iostream>
+
+#define MAXLINE 1024
+#define MAXWORD 3
+
+namespace LAMMPS_NS {
+
+// Constructor
+
+template<class DeviceType, typename real_type, int vector_length>
+ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::ComputeSNAGridLocalKokkos(LAMMPS *lmp, int narg, char **arg) : ComputeSNAGridLocal(lmp, narg, arg)
+{
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  domainKK = (DomainKokkos *) domain;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = EMPTY_MASK;
+  datamask_modify = EMPTY_MASK;
+
+  k_cutsq = tdual_fparams("ComputeSNAGridLocalKokkos::cutsq",atom->ntypes+1,atom->ntypes+1);
+  auto d_cutsq = k_cutsq.template view<DeviceType>();
+  rnd_cutsq = d_cutsq;
+
+  host_flag = (execution_space == Host);
+
+  // TODO: Extract cutsq in double loop below, no need for cutsq_tmp
+
+  cutsq_tmp = cutsq[1][1];
+
+  for (int i = 1; i <= atom->ntypes; i++) {
+    for (int j = 1; j <= atom->ntypes; j++){
+      k_cutsq.h_view(i,j) = k_cutsq.h_view(j,i) = cutsq_tmp;
+      k_cutsq.template modify<LMPHostType>();
+    }
+  }
+
+   // Set up element lists
+  MemKK::realloc_kokkos(d_radelem,"ComputeSNAGridLocalKokkos::radelem",nelements);
+  MemKK::realloc_kokkos(d_wjelem,"ComputeSNAGridLocalKokkos:wjelem",nelements);
+  MemKK::realloc_kokkos(d_sinnerelem,"ComputeSNAGridLocalKokkos:sinnerelem",nelements);
+  MemKK::realloc_kokkos(d_dinnerelem,"ComputeSNAGridLocalKokkos:dinnerelem",nelements);
+  // test
+  MemKK::realloc_kokkos(d_test, "ComputeSNAGridLocalKokkos::test", nelements);
+
+  int n = atom->ntypes;
+  MemKK::realloc_kokkos(d_map,"ComputeSNAGridLocalKokkos::map",n+1);
+
+  auto h_radelem = Kokkos::create_mirror_view(d_radelem);
+  auto h_wjelem = Kokkos::create_mirror_view(d_wjelem);
+  auto h_sinnerelem = Kokkos::create_mirror_view(d_sinnerelem);
+  auto h_dinnerelem = Kokkos::create_mirror_view(d_dinnerelem);
+  auto h_map = Kokkos::create_mirror_view(d_map);
+  // test
+  auto h_test = Kokkos::create_mirror_view(d_test);
+  h_test(0) = 2.0;
+
+  // start from index 1 because of how compute sna/grid is
+  for (int i = 1; i <= atom->ntypes; i++) {
+    h_radelem(i-1) = radelem[i];
+    h_wjelem(i-1) = wjelem[i];
+    if (switchinnerflag){
+      h_sinnerelem(i) = sinnerelem[i];
+      h_dinnerelem(i) = dinnerelem[i];
+    }
+  }
+
+  // In pair snap some things like `map` get allocated regardless of chem flag.
+  if (chemflag){ 
+    for (int i = 1; i <= atom->ntypes; i++) {
+      h_map(i) = map[i];
+    }
+  }
+
+  Kokkos::deep_copy(d_radelem,h_radelem);
+  Kokkos::deep_copy(d_wjelem,h_wjelem);
+  if (switchinnerflag){
+    Kokkos::deep_copy(d_sinnerelem,h_sinnerelem);
+    Kokkos::deep_copy(d_dinnerelem,h_dinnerelem);
+  }
+  if (chemflag){
+    Kokkos::deep_copy(d_map,h_map);
+  }
+  Kokkos::deep_copy(d_test,h_test);
+
+  double bytes =  MemKK::memory_usage(d_wjelem);
+
+  snaKK = SNAKokkos<DeviceType, real_type, vector_length>(rfac0,twojmax,
+    rmin0,switchflag,bzeroflag,chemflag,bnormflag,wselfallflag,nelements,switchinnerflag);
+  snaKK.grow_rij(0,0);
+  snaKK.init();
+
+}
+
+// Destructor
+
+template<class DeviceType, typename real_type, int vector_length>
+ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::~ComputeSNAGridLocalKokkos()
+{
+  //printf(">>> ComputeSNAGridLocalKokkos destruct begin copymode %d\n", copymode);
+  if (copymode) return;
+  //printf(">>> After copymode\n");
+
+  memoryKK->destroy_kokkos(k_cutsq,cutsq);
+  //memoryKK->destroy_kokkos(k_grid,grid);
+  //memoryKK->destroy_kokkos(k_gridall, gridall);
+  //memoryKK->destroy_kokkos(k_gridlocal, gridlocal);
+}
+
+// Init
+
+template<class DeviceType, typename real_type, int vector_length>
+void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::init()
+{
+  if (host_flag) {
+    return;
+  }
+  ComputeSNAGridLocal::init();
+
+}
+
+// Setup
+
+template<class DeviceType, typename real_type, int vector_length>
+void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::setup()
+{
+
+  // Do not call ComputeGrid::setup(), we don't wanna allocate the grid array there.
+  // Instead, call ComputeGrid::set_grid_global and set_grid_local to set the n indices.
+
+  //ComputeGrid::set_grid_global();
+  //ComputeGrid::set_grid_local();
+  //ComputeSNAGridLocal::setup();
+  
+  // allocate arrays
+  //memoryKK->create_kokkos(k_gridall, gridall, size_array_rows, size_array_cols, "grid:gridall");
+
+  // do not use or allocate gridlocal for now
+
+  gridlocal_allocated = 0;
+  //array = gridall;
+
+  d_gridlocal = k_gridlocal.template view<DeviceType>();
+  //d_grid = k_grid.template view<DeviceType>();
+  d_gridall = k_gridall.template view<DeviceType>();
+}
+
+// Compute
+
+template<class DeviceType, typename real_type, int vector_length>
+void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::compute_local()
+{
+  if (host_flag) {
+    return;
+  }
+
+  copymode = 1;
+
+  zlen = nzhi-nzlo+1;
+  ylen = nyhi-nylo+1;
+  xlen = nxhi-nxlo+1;
+  total_range = (nzhi-nzlo+1)*(nyhi-nylo+1)*(nxhi-nxlo+1);
+
+  atomKK->sync(execution_space,X_MASK|F_MASK|TYPE_MASK);
+  x = atomKK->k_x.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  k_cutsq.template sync<DeviceType>();
+
+  // max_neighs is defined here - think of more elaborate methods.
+  max_neighs = 100;
+
+  // Pair snap/kk uses grow_ij with some max number of neighs but compute sna/grid uses total 
+  // number of atoms.
+
+  ntotal = atomKK->nlocal + atomKK->nghost;
+  // Allocate view for number of neighbors per grid point
+  MemKK::realloc_kokkos(d_ninside,"ComputeSNAGridLocalKokkos:ninside",total_range);
+
+  // "chunksize" variable is default 32768 in compute_sna_grid.cpp, and set by user 
+  // `total_range` is the number of grid points which may be larger than chunk size.
+  //printf(">>> total_range: %d\n", total_range);
+  chunk_size = MIN(chunksize, total_range);
+  chunk_offset = 0;
+  //snaKK.grow_rij(chunk_size, ntotal);
+  snaKK.grow_rij(chunk_size, max_neighs);
+
+  //chunk_size = total_range;
+ 
+  // Pre-compute ceil(chunk_size / vector_length) for code cleanliness
+  const int chunk_size_div = (chunk_size + vector_length - 1) / vector_length;
+
+  if (triclinic){
+    /*
+    xgrid[0] = domain->h[0]*xgrid[0] + domain->h[5]*xgrid[1] + domain->h[4]*xgrid[2] + domain->boxlo[0];
+    xgrid[1] = domain->h[1]*xgrid[1] + domain->h[3]*xgrid[2] + domain->boxlo[1];
+    xgrid[2] = domain->h[2]*xgrid[2] + domain->boxlo[2];
+    */
+    h0 = domain->h[0];
+    h1 = domain->h[1];
+    h2 = domain->h[2];
+    h3 = domain->h[3];
+    h4 = domain->h[4];   
+    h5 = domain->h[5];   
+    lo0 = domain->boxlo[0];
+    lo1 = domain->boxlo[1];
+    lo2 = domain->boxlo[2];
+  }
+
+  while (chunk_offset < total_range) { // chunk up loop to prevent running out of memory
+
+    if (chunk_size > total_range - chunk_offset)
+      chunk_size = total_range - chunk_offset;
+
+    //printf(">>> chunk_offset: %d\n", chunk_offset);
+
+    //ComputeNeigh 
+    {
+      int scratch_size = scratch_size_helper<int>(team_size_compute_neigh * max_neighs); //ntotal);
+
+      SnapAoSoATeamPolicy<DeviceType, team_size_compute_neigh, TagCSNAGridLocalComputeNeigh> 
+        policy_neigh(chunk_size, team_size_compute_neigh, vector_length);
+      policy_neigh = policy_neigh.set_scratch_size(0, Kokkos::PerTeam(scratch_size));
+      Kokkos::parallel_for("ComputeNeigh",policy_neigh,*this);
+    }
+
+    //ComputeCayleyKlein
+    {
+      // tile_size_compute_ck is defined in `compute_sna_grid_kokkos.h`
+      Snap3DRangePolicy<DeviceType, tile_size_compute_ck, TagCSNAGridLocalComputeCayleyKlein>
+        policy_compute_ck({0,0,0}, {vector_length, max_neighs, chunk_size_div}, {vector_length, tile_size_compute_ck, 1});
+      Kokkos::parallel_for("ComputeCayleyKlein", policy_compute_ck, *this);
+    }
+
+    //PreUi
+    {
+      // tile_size_pre_ui is defined in `compute_sna_grid_kokkos.h`
+      Snap3DRangePolicy<DeviceType, tile_size_pre_ui, TagCSNAGridLocalPreUi>
+        policy_preui({0,0,0},{vector_length,twojmax+1,chunk_size_div},{vector_length,tile_size_pre_ui,1});
+      Kokkos::parallel_for("PreUi",policy_preui,*this);
+    }
+
+    // ComputeUi w/ vector parallelism, shared memory, direct atomicAdd into ulisttot
+    {
+      // team_size_compute_ui is defined in `compute_sna_grid_kokkos.h`
+      // scratch size: 32 atoms * (twojmax+1) cached values, no double buffer
+      const int tile_size = vector_length * (twojmax + 1);
+      const int scratch_size = scratch_size_helper<complex>(team_size_compute_ui * tile_size);
+
+      if (chunk_size < parallel_thresh)
+      {
+        // Version with parallelism over j_bend
+
+        // total number of teams needed: (natoms / 32) * (ntotal) * ("bend" locations)
+        const int n_teams = chunk_size_div * max_neighs * (twojmax + 1);
+        const int n_teams_div = (n_teams + team_size_compute_ui - 1) / team_size_compute_ui;
+
+        SnapAoSoATeamPolicy<DeviceType, team_size_compute_ui, TagCSNAGridLocalComputeUiSmall>
+          policy_ui(n_teams_div, team_size_compute_ui, vector_length);
+        policy_ui = policy_ui.set_scratch_size(0, Kokkos::PerTeam(scratch_size));
+        Kokkos::parallel_for("ComputeUiSmall", policy_ui, *this);
+      } else {
+        // Version w/out parallelism  over j_bend
+
+        // total number of teams needed: (natoms / 32) * (ntotal)
+        const int n_teams = chunk_size_div * max_neighs;
+        const int n_teams_div = (n_teams + team_size_compute_ui - 1) / team_size_compute_ui;
+
+        SnapAoSoATeamPolicy<DeviceType, team_size_compute_ui, TagCSNAGridLocalComputeUiLarge>
+          policy_ui(n_teams_div, team_size_compute_ui, vector_length);
+        policy_ui = policy_ui.set_scratch_size(0, Kokkos::PerTeam(scratch_size));
+        Kokkos::parallel_for("ComputeUiLarge", policy_ui, *this);
+      }
+    }
+
+    //TransformUi: un-"fold" ulisttot, zero ylist
+    {
+      // team_size_transform_ui is defined in `pair_snap_kokkos.h`
+      Snap3DRangePolicy<DeviceType, tile_size_transform_ui, TagCSNAGridLocalTransformUi>
+          policy_transform_ui({0,0,0},{vector_length,snaKK.idxu_max,chunk_size_div},{vector_length,tile_size_transform_ui,1});
+      Kokkos::parallel_for("TransformUi",policy_transform_ui,*this);
+    }
+
+    //Compute bispectrum in AoSoA data layout, transform Bi
+
+    //ComputeZi
+    const int idxz_max = snaKK.idxz_max;
+    Snap3DRangePolicy<DeviceType, tile_size_compute_zi, TagCSNAGridLocalComputeZi>
+        policy_compute_zi({0,0,0},{vector_length,idxz_max,chunk_size_div},{vector_length,tile_size_compute_zi,1});
+    Kokkos::parallel_for("ComputeZi",policy_compute_zi,*this);
+
+    //ComputeBi
+    const int idxb_max = snaKK.idxb_max;
+    Snap3DRangePolicy<DeviceType, tile_size_compute_bi, TagCSNAGridLocalComputeBi>
+        policy_compute_bi({0,0,0},{vector_length,idxb_max,chunk_size_div},{vector_length,tile_size_compute_bi,1});
+    Kokkos::parallel_for("ComputeBi",policy_compute_bi,*this);
+
+    //Transform data layout of blist out of AoSoA
+    //We need this because `blist` gets used in ComputeForce which doesn't
+    //take advantage of AoSoA, which at best would only be beneficial on the margins
+    //NOTE: Do we need this in compute sna/grid/kk?
+    Snap3DRangePolicy<DeviceType, tile_size_transform_bi, TagCSNAGridLocalTransformBi>
+        policy_transform_bi({0,0,0},{vector_length,idxb_max,chunk_size_div},{vector_length,tile_size_transform_bi,1});
+    Kokkos::parallel_for("TransformBi",policy_transform_bi,*this);
+
+    // Fill the grid array with bispectrum values
+    {
+      typename Kokkos::RangePolicy<DeviceType,TagCSNAGridLocal2Fill> policy_fill(0,chunk_size);
+      Kokkos::parallel_for(policy_fill, *this);
+    }
+
+    // Proceed to the next chunk.
+    chunk_offset += chunk_size;
+
+  } // end while
+
+  k_gridlocal.template modify<DeviceType>();
+  k_gridlocal.template sync<LMPHostType>();
+
+  //k_grid.template modify<DeviceType>();
+  //k_grid.template sync<LMPHostType>();
+
+  k_gridall.template modify<DeviceType>();
+  k_gridall.template sync<LMPHostType>();
+}
+
+/* ----------------------------------------------------------------------
+   Begin routines that are unique to the GPU codepath. These take advantage
+   of AoSoA data layouts and scratch memory for recursive polynomials
+------------------------------------------------------------------------- */
+
+/*
+ Simple team policy functor seeing how many layers deep we can go with the parallelism.
+ */
+template<class DeviceType, typename real_type, int vector_length>
+KOKKOS_INLINE_FUNCTION
+void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridLocalComputeNeigh,const typename Kokkos::TeamPolicy<DeviceType,TagCSNAGridLocalComputeNeigh>::member_type& team) const {
+
+  // This function follows similar procedure as ComputeNeigh of PairSNAPKokkos.
+  // Main difference is that we don't use the neighbor class or neighbor variables here.
+  // This is because the grid points are not atoms and therefore do not get assigned
+  // neighbors in LAMMPS. 
+  // TODO: If we did make a neighborlist for each grid point, we could use current 
+  //       routines and avoid having to loop over all atoms (which limits us to 
+  //       natoms = max team size).
+
+  SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
+
+  // basic quantities associated with this team:
+  // team_rank : rank of thread in this team
+  // league_rank : rank of team in this league
+  // team_size : number of threads in this team
+
+  // extract loop index
+  int ii = team.team_rank() + team.league_rank() * team.team_size();
+
+  if (ii >= chunk_size) return;
+
+  // extract grid index
+  int igrid = ii + chunk_offset;
+
+  // get a pointer to scratch memory
+  // This is used to cache whether or not an atom is within the cutoff.
+  // If it is, type_cache is assigned to the atom type.
+  // If it's not, it's assigned to -1.
+  const int tile_size = ntotal; //max_neighs; // number of elements per thread
+  const int team_rank = team.team_rank();
+  const int scratch_shift = team_rank * tile_size; // offset into pointer for entire team
+  int* type_cache = (int*)team.team_shmem().get_shmem(team.team_size() * tile_size * sizeof(int), 0) + scratch_shift;
+
+  // convert to grid indices
+
+  int iz = igrid/(xlen*ylen);
+  int i2 = igrid - (iz*xlen*ylen);
+  int iy = i2/xlen;
+  int ix = i2 % xlen;
+  iz += nzlo;
+  iy += nylo;
+  ix += nxlo;
+
+  double xgrid[3];
+
+  // index ii already captures the proper grid point
+  //int igrid = iz * (nx * ny) + iy * nx + ix;
+  //printf("%d %d\n", ii, igrid);
+
+  // grid2x converts igrid to ix,iy,iz like we've done before
+  // multiply grid integers by grid spacing delx, dely, delz
+  //grid2x(igrid, xgrid);
+  xgrid[0] = ix * delx;
+  xgrid[1] = iy * dely;
+  xgrid[2] = iz * delz;
+
+  if (triclinic) {
+
+    // Do a conversion on `xgrid` here like we do in the CPU version.
+
+    // Can't do this:
+    // domainKK->lamda2x(xgrid, xgrid);
+    // Because calling a __host__ function("lamda2x") from a __host__ __device__ function("operator()") is not allowed
+
+    // Using domainKK-> gives segfault, use domain-> instead since we're just accessing floats.
+    /*
+    xgrid[0] = domain->h[0]*xgrid[0] + domain->h[5]*xgrid[1] + domain->h[4]*xgrid[2] + domain->boxlo[0];
+    xgrid[1] = domain->h[1]*xgrid[1] + domain->h[3]*xgrid[2] + domain->boxlo[1];
+    xgrid[2] = domain->h[2]*xgrid[2] + domain->boxlo[2];
+    */
+    xgrid[0] = h0*xgrid[0] + h5*xgrid[1] + h4*xgrid[2] + lo0;
+    xgrid[1] = h1*xgrid[1] + h3*xgrid[2] + lo1;
+    xgrid[2] = h2*xgrid[2] + lo2;
+  }
+
+  const F_FLOAT xtmp = xgrid[0];
+  const F_FLOAT ytmp = xgrid[1];
+  const F_FLOAT ztmp = xgrid[2];
+
+  // currently, all grid points are type 1
+  // not clear what a better choice would be
+
+  const int itype = 1;
+  int ielem = 0;
+  if (chemflag) ielem = d_map[itype];
+  const double radi = d_radelem[ielem];
+
+  // We need a DomainKokkos::lamda2x parallel for loop here, but let's ignore for now.
+  // The purpose here is to transform for triclinic boxes.
+  /*
+  if (triclinic){
+    printf("We are triclinic %f %f %f\n", xtmp, ytmp, ztmp);
+  }
+  */
+
+  // Compute the number of neighbors, store rsq
+  int ninside = 0;
+  
+  // Looping over ntotal for now.
+  for (int j = 0; j < ntotal; j++){
+    const F_FLOAT dx = x(j,0) - xtmp;
+    const F_FLOAT dy = x(j,1) - ytmp;
+    const F_FLOAT dz = x(j,2) - ztmp;
+    int jtype = type(j);
+    const F_FLOAT rsq = dx*dx + dy*dy + dz*dz;
+
+    // don't include atoms that share location with grid point
+    if (rsq >= rnd_cutsq(itype,jtype) || rsq < 1e-20) {
+      jtype = -1; // use -1 to signal it's outside the radius
+    } 
+
+    if (jtype >= 0)
+      ninside++;
+
+  } 
+
+  /*
+  Kokkos::parallel_reduce(Kokkos::ThreadVectorRange(team,ntotal),
+    [&] (const int j, int& count) {
+    const F_FLOAT dx = x(j,0) - xtmp;
+    const F_FLOAT dy = x(j,1) - ytmp;
+    const F_FLOAT dz = x(j,2) - ztmp;
+
+    int jtype = type(j);
+    const F_FLOAT rsq = dx*dx + dy*dy + dz*dz;
+
+    // don't include atoms that share location with grid point
+    if (rsq >= rnd_cutsq(itype,jtype) || rsq < 1e-20) {
+      jtype = -1; // use -1 to signal it's outside the radius
+    } 
+
+    type_cache[j] = jtype;
+
+    if (jtype >= 0)
+     count++;
+
+  }, ninside);
+  */
+
+  d_ninside(ii) = ninside; 
+
+  // TODO: Adjust for multi-element, currently we set jelem = 0 regardless of type.
+  int offset = 0;
+  for (int j = 0; j < ntotal; j++){
+    //const int jtype = type_cache[j];
+    //if (jtype >= 0) {
+    const F_FLOAT dx = x(j,0) - xtmp;
+    const F_FLOAT dy = x(j,1) - ytmp;
+    const F_FLOAT dz = x(j,2) - ztmp;
+    const F_FLOAT rsq = dx*dx + dy*dy + dz*dz;
+    int jtype = type(j);
+    if (rsq < rnd_cutsq(itype,jtype) && rsq > 1e-20) {
+      int jelem = 0;
+      if (chemflag) jelem = d_map[jtype];
+      my_sna.rij(ii,offset,0) = static_cast<real_type>(dx);
+      my_sna.rij(ii,offset,1) = static_cast<real_type>(dy);
+      my_sna.rij(ii,offset,2) = static_cast<real_type>(dz);
+      // pair snap uses jelem here, but we use jtype, see compute_sna_grid.cpp
+      // actually since the views here have values starting at 0, let's use jelem
+      my_sna.wj(ii,offset) = static_cast<real_type>(d_wjelem[jelem]);
+      my_sna.rcutij(ii,offset) = static_cast<real_type>((2.0 * d_radelem[jelem])*rcutfac);
+      my_sna.inside(ii,offset) = j;
+      if (switchinnerflag) {
+        my_sna.sinnerij(ii,offset) = 0.5*(d_sinnerelem[ielem] + d_sinnerelem[jelem]);
+        my_sna.dinnerij(ii,offset) = 0.5*(d_dinnerelem[ielem] + d_dinnerelem[jelem]);
+      }
+      if (chemflag)
+        my_sna.element(ii,offset) = jelem;
+      else
+        my_sna.element(ii,offset) = 0;
+      offset++;
+    }
+  }
+
+  /*
+  int offset = 0;
+  for (int j = 0; j < ntotal; j++){
+    const int jtype = type_cache[j];
+    if (jtype >= 0) {
+      printf(">>> offset: %d\n", offset);
+      const F_FLOAT dx = x(j,0) - xtmp;
+      const F_FLOAT dy = x(j,1) - ytmp;
+      const F_FLOAT dz = x(j,2) - ztmp;
+      int jtype = type(j);
+      int jelem = 0;
+      if (chemflag) jelem = d_map[jtype];
+      my_sna.rij(ii,offset,0) = static_cast<real_type>(dx);
+      my_sna.rij(ii,offset,1) = static_cast<real_type>(dy);
+      my_sna.rij(ii,offset,2) = static_cast<real_type>(dz);
+      // pair snap uses jelem here, but we use jtype, see compute_sna_grid.cpp
+      // actually since the views here have values starting at 0, let's use jelem
+      my_sna.wj(ii,offset) = static_cast<real_type>(d_wjelem[jelem]);
+      my_sna.rcutij(ii,offset) = static_cast<real_type>((2.0 * d_radelem[jelem])*rcutfac);
+      my_sna.inside(ii,offset) = j;
+      if (switchinnerflag) {
+        my_sna.sinnerij(ii,offset) = 0.5*(d_sinnerelem[ielem] + d_sinnerelem[jelem]);
+        my_sna.dinnerij(ii,offset) = 0.5*(d_dinnerelem[ielem] + d_dinnerelem[jelem]);
+      }
+      if (chemflag)
+        my_sna.element(ii,offset) = jelem;
+      else
+        my_sna.element(ii,offset) = 0;
+      offset++;
+    }
+  }
+  */
+
+  /*
+  Kokkos::parallel_scan(Kokkos::ThreadVectorRange(team,ntotal),
+    [&] (const int j, int& offset, bool final) {
+
+    const int jtype = type_cache[j];
+
+    if (jtype >= 0) {
+      if (final) {
+        const F_FLOAT dx = x(j,0) - xtmp;
+        const F_FLOAT dy = x(j,1) - ytmp;
+        const F_FLOAT dz = x(j,2) - ztmp;
+        int jtype = type(j);
+        int jelem = 0;
+        if (chemflag) jelem = d_map[jtype];
+        my_sna.rij(ii,offset,0) = static_cast<real_type>(dx);
+        my_sna.rij(ii,offset,1) = static_cast<real_type>(dy);
+        my_sna.rij(ii,offset,2) = static_cast<real_type>(dz);
+        // pair snap uses jelem here, but we use jtype, see compute_sna_grid.cpp
+        // actually since the views here have values starting at 0, let's use jelem
+        my_sna.wj(ii,offset) = static_cast<real_type>(d_wjelem[jelem]);
+        my_sna.rcutij(ii,offset) = static_cast<real_type>((2.0 * d_radelem[jelem])*rcutfac);
+        my_sna.inside(ii,offset) = j;
+        if (switchinnerflag) {
+          my_sna.sinnerij(ii,offset) = 0.5*(d_sinnerelem[ielem] + d_sinnerelem[jelem]);
+          my_sna.dinnerij(ii,offset) = 0.5*(d_dinnerelem[ielem] + d_dinnerelem[jelem]);
+        }
+        if (chemflag)
+          my_sna.element(ii,offset) = jelem;
+        else
+          my_sna.element(ii,offset) = 0;
+      }
+      offset++;
+    }
+  });
+  */
+}
+
+
+template<class DeviceType, typename real_type, int vector_length>
+KOKKOS_INLINE_FUNCTION
+void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridLocalComputeCayleyKlein,const int iatom_mod, const int jnbor, const int iatom_div) const {
+  SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
+
+  const int ii = iatom_mod + iatom_div * vector_length;
+  if (ii >= chunk_size) return;
+
+  const int ninside = d_ninside(ii);
+  if (jnbor >= ninside) return;
+
+  my_sna.compute_cayley_klein(iatom_mod,jnbor,iatom_div);
+}
+
+template<class DeviceType, typename real_type, int vector_length>
+KOKKOS_INLINE_FUNCTION
+void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridLocalPreUi, const int iatom_mod, const int j, const int iatom_div) const {
+  SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
+
+  const int ii = iatom_mod + iatom_div * vector_length;
+  if (ii >= chunk_size) return;
+
+  int itype = type(ii);
+  // force ielem to be zero (i.e. type 1) per `compute_sna_grid.cpp`
+  int ielem = 0;
+
+  my_sna.pre_ui(iatom_mod, j, ielem, iatom_div);
+}
+
+template<class DeviceType, typename real_type, int vector_length>
+KOKKOS_INLINE_FUNCTION
+void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridLocalComputeUiSmall,const typename Kokkos::TeamPolicy<DeviceType,TagCSNAGridLocalComputeUiSmall>::member_type& team) const {
+  SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
+
+  // extract flattened atom_div / neighbor number / bend_location
+  int flattened_idx = team.team_rank() + team.league_rank() * team_size_compute_ui;
+
+  // extract neighbor index, iatom_div
+  int iatom_div = flattened_idx / (max_neighs * (twojmax + 1)); // removed "const" to work around GCC 7 bug
+  const int jj_jbend = flattened_idx - iatom_div * (max_neighs * (twojmax + 1));
+  const int jbend = jj_jbend / max_neighs;
+  int jj = jj_jbend - jbend * max_neighs; // removed "const" to work around GCC 7 bug
+
+  Kokkos::parallel_for(Kokkos::ThreadVectorRange(team, vector_length),
+    [&] (const int iatom_mod) {
+    const int ii = iatom_mod + vector_length * iatom_div;
+    if (ii >= chunk_size) return;
+
+    const int ninside = d_ninside(ii);
+    if (jj >= ninside) return;
+
+    my_sna.compute_ui_small(team, iatom_mod, jbend, jj, iatom_div);
+  });
+
+}
+
+template<class DeviceType, typename real_type, int vector_length>
+KOKKOS_INLINE_FUNCTION
+void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridLocalComputeUiLarge,const typename Kokkos::TeamPolicy<DeviceType,TagCSNAGridLocalComputeUiLarge>::member_type& team) const {
+  SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
+
+  // extract flattened atom_div / neighbor number / bend location
+  int flattened_idx = team.team_rank() + team.league_rank() * team_size_compute_ui;
+
+  // extract neighbor index, iatom_div
+  int iatom_div = flattened_idx / max_neighs; // removed "const" to work around GCC 7 bug
+  int jj = flattened_idx - iatom_div * max_neighs;
+
+  Kokkos::parallel_for(Kokkos::ThreadVectorRange(team, vector_length),
+    [&] (const int iatom_mod) {
+    const int ii = iatom_mod + vector_length * iatom_div;
+    if (ii >= chunk_size) return;
+
+    const int ninside = d_ninside(ii);
+    if (jj >= ninside) return;
+
+    my_sna.compute_ui_large(team,iatom_mod, jj, iatom_div);
+  });
+}
+
+template<class DeviceType, typename real_type, int vector_length>
+KOKKOS_INLINE_FUNCTION
+void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridLocalTransformUi,const int iatom_mod, const int idxu, const int iatom_div) const {
+  SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
+
+  const int iatom = iatom_mod + iatom_div * vector_length;
+  if (iatom >= chunk_size) return;
+
+  if (idxu > my_sna.idxu_max) return;
+
+  int elem_count = chemflag ? nelements : 1;
+
+  for (int ielem = 0; ielem < elem_count; ielem++){
+
+    const FullHalfMapper mapper = my_sna.idxu_full_half[idxu];
+
+    auto utot_re = my_sna.ulisttot_re_pack(iatom_mod, mapper.idxu_half, ielem, iatom_div);
+    auto utot_im = my_sna.ulisttot_im_pack(iatom_mod, mapper.idxu_half, ielem, iatom_div);
+
+    if (mapper.flip_sign == 1){
+      utot_im = -utot_im;
+    } else if (mapper.flip_sign == -1){
+      utot_re = -utot_re;
+    }
+
+    my_sna.ulisttot_pack(iatom_mod, idxu, ielem, iatom_div) = { utot_re, utot_im };
+
+    if (mapper.flip_sign == 0) {
+      my_sna.ylist_pack_re(iatom_mod, mapper.idxu_half, ielem, iatom_div) = 0.;
+      my_sna.ylist_pack_im(iatom_mod, mapper.idxu_half, ielem, iatom_div) = 0.;
+    }
+  }
+}
+
+template<class DeviceType, typename real_type, int vector_length>
+KOKKOS_INLINE_FUNCTION
+void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridLocalComputeZi,const int iatom_mod, const int jjz, const int iatom_div) const {
+  SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
+
+  const int iatom = iatom_mod + iatom_div * vector_length;
+  if (iatom >= chunk_size) return;
+
+  if (jjz >= my_sna.idxz_max) return;
+
+  my_sna.compute_zi(iatom_mod,jjz,iatom_div);
+}
+
+template<class DeviceType, typename real_type, int vector_length>
+KOKKOS_INLINE_FUNCTION
+void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridLocalComputeBi,const int iatom_mod, const int jjb, const int iatom_div) const {
+  SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
+
+  const int iatom = iatom_mod + iatom_div * vector_length;
+  if (iatom >= chunk_size) return;
+
+  if (jjb >= my_sna.idxb_max) return;
+
+  my_sna.compute_bi(iatom_mod,jjb,iatom_div);
+}
+
+template<class DeviceType, typename real_type, int vector_length>
+KOKKOS_INLINE_FUNCTION
+void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridLocalTransformBi,const int iatom_mod, const int idxb, const int iatom_div) const {
+  SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
+
+  const int iatom = iatom_mod + iatom_div * vector_length;
+  if (iatom >= chunk_size) return;
+
+  if (idxb >= my_sna.idxb_max) return;
+
+  const int ntriples = my_sna.ntriples;
+
+  for (int itriple = 0; itriple < ntriples; itriple++) {
+
+    const real_type blocal = my_sna.blist_pack(iatom_mod, idxb, itriple, iatom_div);
+
+    my_sna.blist(iatom, itriple, idxb) = blocal;
+  }
+
+}
+
+template<class DeviceType, typename real_type, int vector_length>
+KOKKOS_INLINE_FUNCTION
+void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridLocal2Fill, const int& ii) const {
+  SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
+
+
+  // extract grid index
+  int igrid = ii + chunk_offset;
+
+  // convert to grid indices
+
+  int iz = igrid/(xlen*ylen);
+  int i2 = igrid - (iz*xlen*ylen);
+  int iy = i2/xlen;
+  int ix = i2 % xlen;
+  iz += nzlo;
+  iy += nylo;
+  ix += nxlo;
+
+  double xgrid[3];
+
+  // index ii already captures the proper grid point
+  // int igrid = iz * (nx * ny) + iy * nx + ix;
+  // printf("ii igrid: %d %d\n", ii, igrid);
+
+  // grid2x converts igrid to ix,iy,iz like we've done before
+  //grid2x(igrid, xgrid);
+  xgrid[0] = ix * delx;
+  xgrid[1] = iy * dely;
+  xgrid[2] = iz * delz;
+  if (triclinic) {
+
+    // Do a conversion on `xgrid` here like we do in the CPU version.
+
+    // Can't do this:
+    // domainKK->lamda2x(xgrid, xgrid);
+    // Because calling a __host__ function("lamda2x") from a __host__ __device__ function("operator()") is not allowed
+
+    // Using domainKK-> gives segfault, use domain-> instead since we're just accessing floats.
+    /*
+    xgrid[0] = domain->h[0]*xgrid[0] + domain->h[5]*xgrid[1] + domain->h[4]*xgrid[2] + domain->boxlo[0];
+    xgrid[1] = domain->h[1]*xgrid[1] + domain->h[3]*xgrid[2] + domain->boxlo[1];
+    xgrid[2] = domain->h[2]*xgrid[2] + domain->boxlo[2];
+    */
+    xgrid[0] = h0*xgrid[0] + h5*xgrid[1] + h4*xgrid[2] + lo0;
+    xgrid[1] = h1*xgrid[1] + h3*xgrid[2] + lo1;
+    xgrid[2] = h2*xgrid[2] + lo2;
+  }
+
+  const F_FLOAT xtmp = xgrid[0];
+  const F_FLOAT ytmp = xgrid[1];
+  const F_FLOAT ztmp = xgrid[2];
+  d_gridall(igrid,0) = xtmp;
+  d_gridall(igrid,1) = ytmp;
+  d_gridall(igrid,2) = ztmp;
+
+  const auto idxb_max = snaKK.idxb_max;
+
+  // linear contributions
+
+  for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+    const auto idxb = icoeff % idxb_max;
+    const auto idx_chem = icoeff / idxb_max;
+    d_gridall(igrid,icoeff+3) = my_sna.blist(ii,idx_chem,idxb);
+  }
+
+}
+
+/* ----------------------------------------------------------------------
+   utility functions
+------------------------------------------------------------------------- */
+
+template<class DeviceType, typename real_type, int vector_length>
+template<class TagStyle>
+void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::check_team_size_for(int inum, int &team_size) {
+  int team_size_max;
+
+  team_size_max = Kokkos::TeamPolicy<DeviceType,TagStyle>(inum,Kokkos::AUTO).team_size_max(*this,Kokkos::ParallelForTag());
+
+  if (team_size*vector_length > team_size_max)
+    team_size = team_size_max/vector_length;
+}
+
+template<class DeviceType, typename real_type, int vector_length>
+template<class TagStyle>
+void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::check_team_size_reduce(int inum, int &team_size) {
+  int team_size_max;
+
+  team_size_max = Kokkos::TeamPolicy<DeviceType,TagStyle>(inum,Kokkos::AUTO).team_size_max(*this,Kokkos::ParallelReduceTag());
+
+  if (team_size*vector_length > team_size_max)
+    team_size = team_size_max/vector_length;
+}
+
+template<class DeviceType, typename real_type, int vector_length>
+template<typename scratch_type>
+int ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::scratch_size_helper(int values_per_team) {
+  typedef Kokkos::View<scratch_type*, Kokkos::DefaultExecutionSpace::scratch_memory_space, Kokkos::MemoryTraits<Kokkos::Unmanaged> > ScratchViewType;
+
+  return ScratchViewType::shmem_size(values_per_team);
+}
+
+/* ---------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   routines used by template reference classes
+------------------------------------------------------------------------- */
+
+
+template<class DeviceType>
+ComputeSNAGridLocalKokkosDevice<DeviceType>::ComputeSNAGridLocalKokkosDevice(class LAMMPS *lmp, int narg, char **arg)
+   : ComputeSNAGridLocalKokkos<DeviceType, SNAP_KOKKOS_REAL, SNAP_KOKKOS_DEVICE_VECLEN>(lmp, narg, arg) { ; }
+
+template<class DeviceType>
+void ComputeSNAGridLocalKokkosDevice<DeviceType>::init()
+{
+  Base::init();
+}
+
+template<class DeviceType>
+void ComputeSNAGridLocalKokkosDevice<DeviceType>::compute_local()
+{
+  Base::compute_local();
+}
+
+#ifdef LMP_KOKKOS_GPU
+template<class DeviceType>
+ComputeSNAGridLocalKokkosHost<DeviceType>::ComputeSNAGridLocalKokkosHost(class LAMMPS *lmp, int narg, char **arg)
+   : ComputeSNAGridLocalKokkos<DeviceType, SNAP_KOKKOS_REAL, SNAP_KOKKOS_HOST_VECLEN>(lmp, narg, arg) { ; }
+
+template<class DeviceType>
+void ComputeSNAGridLocalKokkosHost<DeviceType>::init()
+{
+  Base::init();
+}
+
+template<class DeviceType>
+void ComputeSNAGridLocalKokkosHost<DeviceType>::compute_local()
+{
+  Base::compute_local();
+}
+#endif
+
+}
diff --git a/src/ML-SNAP/compute_sna_grid_local.cpp b/src/ML-SNAP/compute_sna_grid_local.cpp
index 1d42a42c05..3981970506 100644
--- a/src/ML-SNAP/compute_sna_grid_local.cpp
+++ b/src/ML-SNAP/compute_sna_grid_local.cpp
@@ -37,8 +37,8 @@ ComputeSNAGridLocal::ComputeSNAGridLocal(LAMMPS *lmp, int narg, char **arg) :
 
   // begin code common to all SNAP computes
 
-  double rfac0, rmin0;
-  int twojmax, switchflag, bzeroflag, bnormflag, wselfallflag;
+  //double rfac0, rmin0;
+  //int twojmax, switchflag, bzeroflag, bnormflag, wselfallflag;
 
   int ntypes = atom->ntypes;
   int nargmin = 6 + 2 * ntypes;
@@ -56,6 +56,8 @@ ComputeSNAGridLocal::ComputeSNAGridLocal(LAMMPS *lmp, int narg, char **arg) :
   wselfallflag = 0;
   switchinnerflag = 0;
   nelements = 1;
+  chunksize = 32768;
+  parallel_thresh = 8192;
 
   // process required arguments
 
diff --git a/src/ML-SNAP/compute_sna_grid_local.h b/src/ML-SNAP/compute_sna_grid_local.h
index 0475212e13..85662ad509 100644
--- a/src/ML-SNAP/compute_sna_grid_local.h
+++ b/src/ML-SNAP/compute_sna_grid_local.h
@@ -32,7 +32,7 @@ class ComputeSNAGridLocal : public ComputeGridLocal {
   void compute_local() override;
   double memory_usage() override;
 
- private:
+ protected:
   int ncoeff;
   double **cutsq;
   double rcutfac;
@@ -46,6 +46,10 @@ class ComputeSNAGridLocal : public ComputeGridLocal {
   class SNA *snaptr;
   double cutmax;
   int quadraticflag;
+  double rfac0, rmin0;
+  int twojmax, switchflag, bzeroflag, bnormflag, wselfallflag;
+  int chunksize;
+  int parallel_thresh;
 };
 
 }    // namespace LAMMPS_NS

From b5dc7d58a8645ad19e5152dc050505a796118efc Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Sun, 9 Jul 2023 10:20:45 -0600
Subject: [PATCH 386/488] Destruct sna/grid/local/kk properly and use local
 arrays

---
 src/KOKKOS/compute_sna_grid_local_kokkos.h    |  6 ++++
 .../compute_sna_grid_local_kokkos_impl.h      | 35 +++++++++++--------
 src/ML-SNAP/compute_grid_local.cpp            |  6 ++--
 src/ML-SNAP/compute_sna_grid_local.cpp        |  1 +
 4 files changed, 30 insertions(+), 18 deletions(-)

diff --git a/src/KOKKOS/compute_sna_grid_local_kokkos.h b/src/KOKKOS/compute_sna_grid_local_kokkos.h
index 9fccb39aa2..d11d2e1623 100644
--- a/src/KOKKOS/compute_sna_grid_local_kokkos.h
+++ b/src/KOKKOS/compute_sna_grid_local_kokkos.h
@@ -240,6 +240,11 @@ class ComputeSNAGridLocalKokkos : public ComputeSNAGridLocal {
 
   typename AT::t_x_array_randomread x;
   typename AT::t_int_1d_randomread type;
+  
+  DAT::tdual_float_2d k_alocal;
+  typename AT::t_float_2d d_alocal;
+
+  /*
   DAT::tdual_float_2d k_grid;
   DAT::tdual_float_2d k_gridall;
   typename AT::t_float_2d d_grid;
@@ -247,6 +252,7 @@ class ComputeSNAGridLocalKokkos : public ComputeSNAGridLocal {
 
   DAT::tdual_float_4d k_gridlocal;
   typename AT::t_float_4d d_gridlocal;
+  */
 
 
   // Utility routine which wraps computing per-team scratch size requirements for
diff --git a/src/KOKKOS/compute_sna_grid_local_kokkos_impl.h b/src/KOKKOS/compute_sna_grid_local_kokkos_impl.h
index 67ea878143..e8555a2101 100644
--- a/src/KOKKOS/compute_sna_grid_local_kokkos_impl.h
+++ b/src/KOKKOS/compute_sna_grid_local_kokkos_impl.h
@@ -135,11 +135,12 @@ ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::ComputeSNAGridL
 template<class DeviceType, typename real_type, int vector_length>
 ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::~ComputeSNAGridLocalKokkos()
 {
-  //printf(">>> ComputeSNAGridLocalKokkos destruct begin copymode %d\n", copymode);
+  printf(">>> ComputeSNAGridLocalKokkos destruct begin copymode %d\n", copymode);
   if (copymode) return;
   //printf(">>> After copymode\n");
 
   memoryKK->destroy_kokkos(k_cutsq,cutsq);
+  memoryKK->destroy_kokkos(k_alocal,alocal);
   //memoryKK->destroy_kokkos(k_grid,grid);
   //memoryKK->destroy_kokkos(k_gridall, gridall);
   //memoryKK->destroy_kokkos(k_gridlocal, gridlocal);
@@ -169,18 +170,23 @@ void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::setup()
   //ComputeGrid::set_grid_global();
   //ComputeGrid::set_grid_local();
   //ComputeSNAGridLocal::setup();
+  ComputeGridLocal::setup();
   
   // allocate arrays
   //memoryKK->create_kokkos(k_gridall, gridall, size_array_rows, size_array_cols, "grid:gridall");
+  memoryKK->create_kokkos(k_alocal, alocal, size_local_rows, size_local_cols, "grid:alocal");
 
   // do not use or allocate gridlocal for now
 
-  gridlocal_allocated = 0;
+  //gridlocal_allocated = 0;
   //array = gridall;
 
-  d_gridlocal = k_gridlocal.template view<DeviceType>();
+  array_local = alocal;
+
+  //d_gridlocal = k_gridlocal.template view<DeviceType>();
   //d_grid = k_grid.template view<DeviceType>();
-  d_gridall = k_gridall.template view<DeviceType>();
+  //d_gridall = k_gridall.template view<DeviceType>();
+  d_alocal = k_alocal.template view<DeviceType>();
 }
 
 // Compute
@@ -192,6 +198,8 @@ void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::compute_lo
     return;
   }
 
+  printf(">>> ComputeSNAGridLocalKokkos::compute_local begin\n");
+
   copymode = 1;
 
   zlen = nzhi-nzlo+1;
@@ -212,6 +220,7 @@ void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::compute_lo
 
   ntotal = atomKK->nlocal + atomKK->nghost;
   // Allocate view for number of neighbors per grid point
+  printf(">>> total_range: %d\n", total_range);
   MemKK::realloc_kokkos(d_ninside,"ComputeSNAGridLocalKokkos:ninside",total_range);
 
   // "chunksize" variable is default 32768 in compute_sna_grid.cpp, and set by user 
@@ -351,14 +360,10 @@ void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::compute_lo
 
   } // end while
 
-  k_gridlocal.template modify<DeviceType>();
-  k_gridlocal.template sync<LMPHostType>();
+  copymode = 0;
 
-  //k_grid.template modify<DeviceType>();
-  //k_grid.template sync<LMPHostType>();
-
-  k_gridall.template modify<DeviceType>();
-  k_gridall.template sync<LMPHostType>();
+  k_alocal.template modify<DeviceType>();
+  k_alocal.template sync<LMPHostType>();
 }
 
 /* ----------------------------------------------------------------------
@@ -830,9 +835,9 @@ void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator()
   const F_FLOAT xtmp = xgrid[0];
   const F_FLOAT ytmp = xgrid[1];
   const F_FLOAT ztmp = xgrid[2];
-  d_gridall(igrid,0) = xtmp;
-  d_gridall(igrid,1) = ytmp;
-  d_gridall(igrid,2) = ztmp;
+  //d_gridall(igrid,0) = xtmp;
+  //d_gridall(igrid,1) = ytmp;
+  //d_gridall(igrid,2) = ztmp;
 
   const auto idxb_max = snaKK.idxb_max;
 
@@ -841,7 +846,7 @@ void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator()
   for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
     const auto idxb = icoeff % idxb_max;
     const auto idx_chem = icoeff / idxb_max;
-    d_gridall(igrid,icoeff+3) = my_sna.blist(ii,idx_chem,idxb);
+    //d_gridall(igrid,icoeff+3) = my_sna.blist(ii,idx_chem,idxb);
   }
 
 }
diff --git a/src/ML-SNAP/compute_grid_local.cpp b/src/ML-SNAP/compute_grid_local.cpp
index 6065f38171..48a0e777e0 100644
--- a/src/ML-SNAP/compute_grid_local.cpp
+++ b/src/ML-SNAP/compute_grid_local.cpp
@@ -61,21 +61,21 @@ ComputeGridLocal::ComputeGridLocal(LAMMPS *lmp, int narg, char **arg) :
 
 ComputeGridLocal::~ComputeGridLocal()
 {
-  //printf(">>> ComputeGridLocal begin destruct\n");
+  printf(">>> ComputeGridLocal begin destruct\n");
   deallocate();
-  //printf(">>> ComputeGridLocal end destruct\n");
+  printf(">>> ComputeGridLocal end destruct\n");
 }
 
 /* ---------------------------------------------------------------------- */
 
 void ComputeGridLocal::setup()
 {
-  //printf(">>> ComputeGridLocal setup\n");
   deallocate();
   set_grid_global();
   set_grid_local();
   allocate();
   assign_coords();
+  printf(">>> ComputeGridLocal setup nx ny nz %d %d %d %d %d %d\n", nxlo, nxhi, nylo, nyhi, nzlo, nzhi);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/ML-SNAP/compute_sna_grid_local.cpp b/src/ML-SNAP/compute_sna_grid_local.cpp
index 3981970506..db49063920 100644
--- a/src/ML-SNAP/compute_sna_grid_local.cpp
+++ b/src/ML-SNAP/compute_sna_grid_local.cpp
@@ -182,6 +182,7 @@ ComputeSNAGridLocal::ComputeSNAGridLocal(LAMMPS *lmp, int narg, char **arg) :
 
 ComputeSNAGridLocal::~ComputeSNAGridLocal()
 {
+  if (copymode) return;
   memory->destroy(radelem);
   memory->destroy(wjelem);
   memory->destroy(cutsq);

From cb915cdce7a2f7e1776310493389137fb10c2027 Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Mon, 10 Jul 2023 10:22:52 -0600
Subject: [PATCH 387/488] Fill local sna/grid array

---
 .../compute_sna_grid_local_kokkos_impl.h      | 21 +++++++++++++++----
 1 file changed, 17 insertions(+), 4 deletions(-)

diff --git a/src/KOKKOS/compute_sna_grid_local_kokkos_impl.h b/src/KOKKOS/compute_sna_grid_local_kokkos_impl.h
index e8555a2101..ee7cd464cd 100644
--- a/src/KOKKOS/compute_sna_grid_local_kokkos_impl.h
+++ b/src/KOKKOS/compute_sna_grid_local_kokkos_impl.h
@@ -456,6 +456,19 @@ void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator()
   const F_FLOAT ytmp = xgrid[1];
   const F_FLOAT ztmp = xgrid[2];
 
+  // Zeroing out the components, which are filled as a sum.
+  for (int icol = size_local_cols_base; icol < size_local_cols; icol++){
+    d_alocal(igrid, icol) = 0.0;
+  }
+
+  // Fill grid info columns
+  d_alocal(igrid, 0) = ix;
+  d_alocal(igrid, 1) = iy;
+  d_alocal(igrid, 2) = iz;
+  d_alocal(igrid, 3) = xtmp;
+  d_alocal(igrid, 4) = ytmp;
+  d_alocal(igrid, 5) = ztmp;
+
   // currently, all grid points are type 1
   // not clear what a better choice would be
 
@@ -832,9 +845,9 @@ void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator()
     xgrid[2] = h2*xgrid[2] + lo2;
   }
 
-  const F_FLOAT xtmp = xgrid[0];
-  const F_FLOAT ytmp = xgrid[1];
-  const F_FLOAT ztmp = xgrid[2];
+  //const F_FLOAT xtmp = xgrid[0];
+  //const F_FLOAT ytmp = xgrid[1];
+  //const F_FLOAT ztmp = xgrid[2];
   //d_gridall(igrid,0) = xtmp;
   //d_gridall(igrid,1) = ytmp;
   //d_gridall(igrid,2) = ztmp;
@@ -846,7 +859,7 @@ void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator()
   for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
     const auto idxb = icoeff % idxb_max;
     const auto idx_chem = icoeff / idxb_max;
-    //d_gridall(igrid,icoeff+3) = my_sna.blist(ii,idx_chem,idxb);
+    d_alocal(igrid,icoeff+6) = my_sna.blist(ii,idx_chem,idxb);
   }
 
 }

From 79e05595dbe6d6d25e7b4cee8c5adee4722561cf Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Tue, 11 Jul 2023 13:11:50 -0600
Subject: [PATCH 388/488] Remove destructor prints

---
 src/KOKKOS/compute_sna_grid_local_kokkos_impl.h | 6 +++---
 src/ML-SNAP/compute_grid_local.cpp              | 6 +++---
 2 files changed, 6 insertions(+), 6 deletions(-)

diff --git a/src/KOKKOS/compute_sna_grid_local_kokkos_impl.h b/src/KOKKOS/compute_sna_grid_local_kokkos_impl.h
index ee7cd464cd..73a9df39ac 100644
--- a/src/KOKKOS/compute_sna_grid_local_kokkos_impl.h
+++ b/src/KOKKOS/compute_sna_grid_local_kokkos_impl.h
@@ -135,7 +135,7 @@ ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::ComputeSNAGridL
 template<class DeviceType, typename real_type, int vector_length>
 ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::~ComputeSNAGridLocalKokkos()
 {
-  printf(">>> ComputeSNAGridLocalKokkos destruct begin copymode %d\n", copymode);
+  //printf(">>> ComputeSNAGridLocalKokkos destruct begin copymode %d\n", copymode);
   if (copymode) return;
   //printf(">>> After copymode\n");
 
@@ -198,7 +198,7 @@ void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::compute_lo
     return;
   }
 
-  printf(">>> ComputeSNAGridLocalKokkos::compute_local begin\n");
+  //printf(">>> ComputeSNAGridLocalKokkos::compute_local begin\n");
 
   copymode = 1;
 
@@ -220,7 +220,7 @@ void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::compute_lo
 
   ntotal = atomKK->nlocal + atomKK->nghost;
   // Allocate view for number of neighbors per grid point
-  printf(">>> total_range: %d\n", total_range);
+  //printf(">>> total_range: %d\n", total_range);
   MemKK::realloc_kokkos(d_ninside,"ComputeSNAGridLocalKokkos:ninside",total_range);
 
   // "chunksize" variable is default 32768 in compute_sna_grid.cpp, and set by user 
diff --git a/src/ML-SNAP/compute_grid_local.cpp b/src/ML-SNAP/compute_grid_local.cpp
index 48a0e777e0..92bb556c50 100644
--- a/src/ML-SNAP/compute_grid_local.cpp
+++ b/src/ML-SNAP/compute_grid_local.cpp
@@ -61,9 +61,9 @@ ComputeGridLocal::ComputeGridLocal(LAMMPS *lmp, int narg, char **arg) :
 
 ComputeGridLocal::~ComputeGridLocal()
 {
-  printf(">>> ComputeGridLocal begin destruct\n");
+  //printf(">>> ComputeGridLocal begin destruct\n");
   deallocate();
-  printf(">>> ComputeGridLocal end destruct\n");
+  //printf(">>> ComputeGridLocal end destruct\n");
 }
 
 /* ---------------------------------------------------------------------- */
@@ -75,7 +75,7 @@ void ComputeGridLocal::setup()
   set_grid_local();
   allocate();
   assign_coords();
-  printf(">>> ComputeGridLocal setup nx ny nz %d %d %d %d %d %d\n", nxlo, nxhi, nylo, nyhi, nzlo, nzhi);
+  //printf(">>> ComputeGridLocal setup nx ny nz %d %d %d %d %d %d\n", nxlo, nxhi, nylo, nyhi, nzlo, nzhi);
 }
 
 /* ----------------------------------------------------------------------

From 27d065a682a1bd01d811db77b96abb108db1771e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 3 Aug 2023 11:18:00 -0400
Subject: [PATCH 389/488] sync with develop

---
 .../locale/hr/LC_MESSAGES/sphinx.mo           | Bin 575 -> 0 bytes
 .../locale/hr/LC_MESSAGES/sphinx.po           |  23 ------------------
 .../locale/hu/LC_MESSAGES/sphinx.mo           | Bin 501 -> 0 bytes
 .../locale/hu/LC_MESSAGES/sphinx.po           |  23 ------------------
 lib/kokkos/CHANGELOG.md                       |  16 ------------
 src/DIELECTRIC/atom_vec_dielectric.h          |   2 --
 src/ELECTRODE/ewald_electrode.cpp             |   2 +-
 src/ELECTRODE/pppm_electrode.cpp              |   2 +-
 src/ELECTRODE/slab_2d.cpp                     |   4 +--
 src/ELECTRODE/slab_2d.h                       |   2 +-
 src/ELECTRODE/slab_dipole.h                   |   2 +-
 src/ELECTRODE/wire_dipole.cpp                 |   4 +--
 src/ELECTRODE/wire_dipole.h                   |   2 +-
 src/MC/fix_gcmc.cpp                           |  15 ++----------
 14 files changed, 11 insertions(+), 86 deletions(-)
 delete mode 100644 doc/utils/sphinx-config/_themes/lammps_theme/locale/hr/LC_MESSAGES/sphinx.mo
 delete mode 100644 doc/utils/sphinx-config/_themes/lammps_theme/locale/hr/LC_MESSAGES/sphinx.po
 delete mode 100644 doc/utils/sphinx-config/_themes/lammps_theme/locale/hu/LC_MESSAGES/sphinx.mo
 delete mode 100644 doc/utils/sphinx-config/_themes/lammps_theme/locale/hu/LC_MESSAGES/sphinx.po

diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/hr/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/hr/LC_MESSAGES/sphinx.mo
deleted file mode 100644
index f87073181bc3446728594ef87f2b34cdc0366ea8..0000000000000000000000000000000000000000
GIT binary patch
literal 0
HcmV?d00001

literal 575
zcmYjO+fLg+5KSwd{MJ7AVUSt`Dr@gLZc8_~g<M)iB5D+(zM{pR*hbE-wY#|>@y-|U
zNBxd|OUFS#M;d9)&N*}2zi;;*I%KcN-;uv>!GCs4@tfD34r|}0*4$v`**Isv(YnfL
z39czCy}hzNzw#w65qOw{-7v>B4`$dH>)FH=RnGdW!m+uLFq)i?FV4<~!`bNaGMN6F
zvw=nBsTvz9j}l@Y$4m&u6A-cFG2>r2CnB5Sx@x;V^Tb!mG4UB<A(P}ICkrl=^K5RF
zcD3@xN*J$|hQ1}RuKwH~@5&QP7b{gzx6(cXHb=FTFtCQkA<<#!edA;lZ8n?Gw<W6u
zZo|whBbqp;eRGq!$dk%Nf{X5_Br0um6in-tRW<uz?9xfl%?`S>+k?k2)gJ^;QvnAD
z(1v_J6#~8k2VxWcmc~!1(==(r!yWBZaJajBln{p>kw%av?gf+aWc2bYBILoqXpfq1
zaof<E9=ASfYE|hTWTmnWeY)}scJjh&7hIraBb}MN(uIVR>&gc|Q6pUs=?iZq^wl-i
L5Ql<?BIx`B&9bAr

diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/hr/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/hr/LC_MESSAGES/sphinx.po
deleted file mode 100644
index a84221b952..0000000000
--- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/hr/LC_MESSAGES/sphinx.po
+++ /dev/null
@@ -1,23 +0,0 @@
-# English translations for sphinx_rtd_theme.
-# Copyright (C) 2019 ORGANIZATION
-# This file is distributed under the same license as the sphinx_rtd_theme
-# project.
-# FIRST AUTHOR <EMAIL@ADDRESS>, 2019.
-# 
-# Translators:
-# Ivan Bratović, 2022
-# 
-msgid ""
-msgstr ""
-"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n"
-"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
-"POT-Creation-Date: 2022-11-04 12:02-0700\n"
-"PO-Revision-Date: 2019-07-16 21:44+0000\n"
-"Last-Translator: Ivan Bratović, 2022\n"
-"Language-Team: Croatian (https://www.transifex.com/readthedocs/teams/101354/hr/)\n"
-"MIME-Version: 1.0\n"
-"Content-Type: text/plain; charset=UTF-8\n"
-"Content-Transfer-Encoding: 8bit\n"
-"Generated-By: Babel 2.10.1\n"
-"Language: hr\n"
-"Plural-Forms: nplurals=3; plural=n%10==1 && n%100!=11 ? 0 : n%10>=2 && n%10<=4 && (n%100<10 || n%100>=20) ? 1 : 2;\n"
diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/hu/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/hu/LC_MESSAGES/sphinx.mo
deleted file mode 100644
index 701b1754969aa831ec51a6c235fdecd87245a6c2..0000000000000000000000000000000000000000
GIT binary patch
literal 0
HcmV?d00001

literal 501
zcmYjN!EVz)5G@iXA31Z_N*r3zv3FeqWur*6O$w135v38=YHLsIMb56ZJ8n|`gG+CG
zOAq`7-@>>^EhCLIZ|CisnfK?_%b$B3FF0Rwz8S!Oam4j+Zo=@k2>v^k1hWdhVTjf{
zEn?SLx4RBhT~mV_6f!N+<FvwCnJlsMfnXkMTftdhM_73+rt{O;<)_ohWI4UMN)}&N
za30VQtHHz&YLUx42c<w3LgiZKAU{aSL|Edj9i~3<)JN`tdM|RNi{h>1NG?qzSOw!^
zYsd#J&P@C8>qit1_u=SKn<=jDP0gd4{t3Ve%|?qay{k>I#)*T5sEazww%ct=gP>jG
zE-n2g<9#c>w(@1nh`+^5Np<|L$eKPoOcre)ObZu2Y@!yfdxUYEkHo)neBi|XSg6BM
zGM~+-&t9rjCg<J}I=<kp<NXMCly$AKZY0XagorfmX$>dOykW652AI0iSJu^9oZMJS
XKBL3HcCztzg9kU*iab>^Rmt98sY{i$

diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/hu/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/hu/LC_MESSAGES/sphinx.po
deleted file mode 100644
index f6545b75c6..0000000000
--- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/hu/LC_MESSAGES/sphinx.po
+++ /dev/null
@@ -1,23 +0,0 @@
-# English translations for sphinx_rtd_theme.
-# Copyright (C) 2019 ORGANIZATION
-# This file is distributed under the same license as the sphinx_rtd_theme
-# project.
-# FIRST AUTHOR <EMAIL@ADDRESS>, 2019.
-# 
-# Translators:
-# Balázs Úr, 2022
-# 
-msgid ""
-msgstr ""
-"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n"
-"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
-"POT-Creation-Date: 2022-11-04 12:02-0700\n"
-"PO-Revision-Date: 2019-07-16 21:44+0000\n"
-"Last-Translator: Balázs Úr, 2022\n"
-"Language-Team: Hungarian (https://www.transifex.com/readthedocs/teams/101354/hu/)\n"
-"MIME-Version: 1.0\n"
-"Content-Type: text/plain; charset=UTF-8\n"
-"Content-Transfer-Encoding: 8bit\n"
-"Generated-By: Babel 2.10.1\n"
-"Language: hu\n"
-"Plural-Forms: nplurals=2; plural=(n != 1);\n"
diff --git a/lib/kokkos/CHANGELOG.md b/lib/kokkos/CHANGELOG.md
index 927d5747c9..34df76a0fd 100644
--- a/lib/kokkos/CHANGELOG.md
+++ b/lib/kokkos/CHANGELOG.md
@@ -210,22 +210,6 @@
 - Make View self-assignment not produce double-free [\#5024](https://github.com/kokkos/kokkos/pull/5024)
 
 
-## [3.6.01](https://github.com/kokkos/kokkos/tree/3.6.01) (2022-05-23)
-[Full Changelog](https://github.com/kokkos/kokkos/compare/3.6.00...3.6.01)
-
-### Bug Fixes:
-- Fix Threads: Fix serial resizing scratch space (3.6.01 cherry-pick) [\#5109](https://github.com/kokkos/kokkos/pull/5109)
-- Fix ScatterMin/ScatterMax to use proper atomics (3.6.01 cherry-pick) [\#5046](https://github.com/kokkos/kokkos/pull/5046)
-- Fix allocating large Views [\#4907](https://github.com/kokkos/kokkos/pull/4907)
-- Fix bounds errors with Kokkos::sort [\#4980](https://github.com/kokkos/kokkos/pull/4980)
-- Fix HIP version when printing the configuration [\#4872](https://github.com/kokkos/kokkos/pull/4872)
-- Fixed `_CUDA_ARCH__` to `__CUDA_ARCH__` for CUDA LDG [\#4893](https://github.com/kokkos/kokkos/pull/4893)
-- Fixed an incorrect struct initialization [\#5028](https://github.com/kokkos/kokkos/pull/5028)
-- Fix racing condition in `HIPParallelLaunch` [\#5008](https://github.com/kokkos/kokkos/pull/5008)
-- Avoid deprecation warnings with `OpenMPExec::validate_partition` [\#4982](https://github.com/kokkos/kokkos/pull/4982)
-- Make View self-assignment not produce double-free [\#5024](https://github.com/kokkos/kokkos/pull/5024)
-
-
 ## [3.6.00](https://github.com/kokkos/kokkos/tree/3.6.00) (2022-02-18)
 [Full Changelog](https://github.com/kokkos/kokkos/compare/3.5.00...3.6.00)
 
diff --git a/src/DIELECTRIC/atom_vec_dielectric.h b/src/DIELECTRIC/atom_vec_dielectric.h
index e0549e4f16..28bf7abb33 100644
--- a/src/DIELECTRIC/atom_vec_dielectric.h
+++ b/src/DIELECTRIC/atom_vec_dielectric.h
@@ -38,8 +38,6 @@ class AtomVecDielectric : virtual public AtomVec {
   void unpack_restart_init(int) override;
   int property_atom(const std::string &) override;
   void pack_property_atom(int, double *, int, int) override;
-  void pack_data_pre(int) override;
-  void pack_data_post(int) override;
 
  protected:
   int *num_bond, *num_angle, *num_dihedral, *num_improper;
diff --git a/src/ELECTRODE/ewald_electrode.cpp b/src/ELECTRODE/ewald_electrode.cpp
index afaf8c7aa9..99266ed450 100644
--- a/src/ELECTRODE/ewald_electrode.cpp
+++ b/src/ELECTRODE/ewald_electrode.cpp
@@ -419,7 +419,7 @@ void EwaldElectrode::compute(int eflag, int vflag)
         for (int j = 0; j < 6; j++) vatom[i][j] *= q[i] * qscale;
   }
 
-  boundcorr->compute_corr(qsum, slab_volfactor, eflag_atom, eflag_global, energy, eatom);
+  boundcorr->compute_corr(qsum, eflag_atom, eflag_global, energy, eatom);
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/ELECTRODE/pppm_electrode.cpp b/src/ELECTRODE/pppm_electrode.cpp
index 68b9de4aaa..a2161f18e7 100644
--- a/src/ELECTRODE/pppm_electrode.cpp
+++ b/src/ELECTRODE/pppm_electrode.cpp
@@ -556,7 +556,7 @@ void PPPMElectrode::compute(int eflag, int vflag)
     }
   }
 
-  boundcorr->compute_corr(qsum, slab_volfactor, eflag_atom, eflag_global, energy, eatom);
+  boundcorr->compute_corr(qsum, eflag_atom, eflag_global, energy, eatom);
   compute_vector_called = false;
 }
 
diff --git a/src/ELECTRODE/slab_2d.cpp b/src/ELECTRODE/slab_2d.cpp
index fa644a045d..f38f22617d 100644
--- a/src/ELECTRODE/slab_2d.cpp
+++ b/src/ELECTRODE/slab_2d.cpp
@@ -34,8 +34,8 @@ using namespace MathConst;
 ------------------------------------------------------------------------- */
 Slab2d::Slab2d(LAMMPS *lmp) : BoundaryCorrection(lmp){};
 
-void Slab2d::compute_corr(double /*qsum*/, double /*slab_volfactor*/, int eflag_atom,
-                          int eflag_global, double &energy, double *eatom)
+void Slab2d::compute_corr(double /*qsum*/, int eflag_atom, int eflag_global, double &energy,
+                          double *eatom)
 {
   double *q = atom->q;
   double **x = atom->x;
diff --git a/src/ELECTRODE/slab_2d.h b/src/ELECTRODE/slab_2d.h
index 53bf57329d..544602cfab 100644
--- a/src/ELECTRODE/slab_2d.h
+++ b/src/ELECTRODE/slab_2d.h
@@ -27,7 +27,7 @@ class Slab2d : public BoundaryCorrection {
   Slab2d(LAMMPS *);
   void vector_corr(double *, int, int, bool) override;
   void matrix_corr(bigint *, double **) override;
-  void compute_corr(double, double, int, int, double &, double *) override;
+  void compute_corr(double, int, int, double &, double *) override;
   void setup(double);
 };
 
diff --git a/src/ELECTRODE/slab_dipole.h b/src/ELECTRODE/slab_dipole.h
index 677f71dd50..baa5fb5a4b 100644
--- a/src/ELECTRODE/slab_dipole.h
+++ b/src/ELECTRODE/slab_dipole.h
@@ -27,7 +27,7 @@ class SlabDipole : public BoundaryCorrection {
   SlabDipole(LAMMPS *);
   void vector_corr(double *, int, int, bool);
   void matrix_corr(bigint *, double **);
-  void compute_corr(double, double, int, int, double &, double *);
+  void compute_corr(double, int, int, double &, double *);
   void setup(double);
 };
 
diff --git a/src/ELECTRODE/wire_dipole.cpp b/src/ELECTRODE/wire_dipole.cpp
index 6d0d7a4241..5a3e3d976a 100644
--- a/src/ELECTRODE/wire_dipole.cpp
+++ b/src/ELECTRODE/wire_dipole.cpp
@@ -34,8 +34,8 @@ using namespace MathConst;
 */
 WireDipole::WireDipole(LAMMPS *lmp) : BoundaryCorrection(lmp){};
 
-void WireDipole::compute_corr(double /*qsum*/, double /*slab_volfactor*/, int eflag_atom,
-                              int eflag_global, double &energy, double *eatom)
+void WireDipole::compute_corr(double /*qsum*/, int eflag_atom, int eflag_global, double &energy,
+                              double *eatom)
 {
   double const volume = get_volume();
   double *q = atom->q;
diff --git a/src/ELECTRODE/wire_dipole.h b/src/ELECTRODE/wire_dipole.h
index 70f596c0e8..649913cd13 100644
--- a/src/ELECTRODE/wire_dipole.h
+++ b/src/ELECTRODE/wire_dipole.h
@@ -27,7 +27,7 @@ class WireDipole : public BoundaryCorrection {
   WireDipole(LAMMPS *);
   void vector_corr(double *, int, int, bool);
   void matrix_corr(bigint *, double **);
-  void compute_corr(double, double, int, int, double &, double *);
+  void compute_corr(double, int, int, double &, double *);
   void setup(double);
 };
 
diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp
index 67d252acb8..ff8c5eb9c9 100644
--- a/src/MC/fix_gcmc.cpp
+++ b/src/MC/fix_gcmc.cpp
@@ -472,17 +472,6 @@ void FixGCMC::init()
   }
 
   triclinic = domain->triclinic;
-  if (triclinic) {
-    if ((region_xlo < domain->boxlo_bound[0]) || (region_xhi > domain->boxhi_bound[0]) ||
-        (region_ylo < domain->boxlo_bound[1]) || (region_yhi > domain->boxhi_bound[1]) ||
-        (region_zlo < domain->boxlo_bound[2]) || (region_zhi > domain->boxhi_bound[2]))
-      error->all(FLERR,"Fix gcmc region {} extends outside simulation box", region->id);
-  } else {
-    if ((region_xlo < domain->boxlo[0]) || (region_xhi > domain->boxhi[0]) ||
-        (region_ylo < domain->boxlo[1]) || (region_yhi > domain->boxhi[1]) ||
-        (region_zlo < domain->boxlo[2]) || (region_zhi > domain->boxhi[2]))
-      error->all(FLERR,"Fix gcmc region {} extends outside simulation box", region->id);
-  }
 
   if (triclinic) {
     if ((region_xlo < domain->boxlo_bound[0]) || (region_xhi > domain->boxhi_bound[0]) ||
@@ -692,7 +681,7 @@ void FixGCMC::init()
   else {
     double lambda = sqrt(force->hplanck*force->hplanck/
                          (2.0*MY_PI*gas_mass*force->mvv2e*
-                          force->boltz*reservoir_temperature));
+                        force->boltz*reservoir_temperature));
     zz = exp(beta*chemical_potential)/(pow(lambda,3.0));
   }
 
@@ -700,7 +689,7 @@ void FixGCMC::init()
   if (pressure_flag) zz = pressure*fugacity_coeff*beta/force->nktv2p;
 
   imagezero = ((imageint) IMGMAX << IMG2BITS) |
-    ((imageint) IMGMAX << IMGBITS) | IMGMAX;
+             ((imageint) IMGMAX << IMGBITS) | IMGMAX;
 
   // warning if group id is "all"
 

From a5b262aefad8680886a55667b95c23440a71bfc6 Mon Sep 17 00:00:00 2001
From: Lenz Fiedler <l.fiedler@hzdr.de>
Date: Fri, 8 Sep 2023 00:20:45 +0200
Subject: [PATCH 390/488] Hotfixing a small bug in the Kokkos Gaussian Compute

Co-authored-by: Drew Rohskopf <<drew.rohskopf@gmail.com>
---
 src/KOKKOS/compute_gaussian_grid_local_kokkos.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/KOKKOS/compute_gaussian_grid_local_kokkos.cpp b/src/KOKKOS/compute_gaussian_grid_local_kokkos.cpp
index a52d747922..6913fd284b 100644
--- a/src/KOKKOS/compute_gaussian_grid_local_kokkos.cpp
+++ b/src/KOKKOS/compute_gaussian_grid_local_kokkos.cpp
@@ -67,7 +67,7 @@ ComputeGaussianGridLocalKokkos<DeviceType>::ComputeGaussianGridLocalKokkos(LAMMP
   //printf(">>> 1\n");
   // Set up element lists
   int n = atom->ntypes;
-  MemKK::realloc_kokkos(d_radelem,"ComputeSNAGridKokkos::radelem",nelements);
+  MemKK::realloc_kokkos(d_radelem,"ComputeSNAGridKokkos::radelem",n);
   MemKK::realloc_kokkos(d_sigmaelem,"ComputeSNAGridKokkos::sigmaelem",n+1);
   MemKK::realloc_kokkos(d_prefacelem,"ComputeSNAGridKokkos::prefacelem",n+1);
   MemKK::realloc_kokkos(d_argfacelem,"ComputeSNAGridKokkos::argfacelem",n+1);

From 2ef030f33c23674d1df5ff096ba46c9507f32757 Mon Sep 17 00:00:00 2001
From: "Aidan P. Thompson" <athomps@attaway-login2.sandia.gov>
Date: Sat, 24 Feb 2024 14:14:52 -0700
Subject: [PATCH 391/488] Fixed error in forces that only affects non-zero t1m
 MS-MEAM models

---
 src/KOKKOS/meam_force_kokkos.h | 2 ++
 src/MEAM/meam_force.cpp        | 2 ++
 2 files changed, 4 insertions(+)

diff --git a/src/KOKKOS/meam_force_kokkos.h b/src/KOKKOS/meam_force_kokkos.h
index d086230fc7..74cbc14115 100644
--- a/src/KOKKOS/meam_force_kokkos.h
+++ b/src/KOKKOS/meam_force_kokkos.h
@@ -601,6 +601,8 @@ KOKKOS_INLINE_FUNCTION void MEAMKokkos<DeviceType>::operator()(TagMEAMForce<NEIG
             drho2mds2 = a2 * rhoa2mi * arg1j2m - 2.0 / 3.0 * d_arho2mb[j] * rhoa2mi;
             drho3mds1 = a3 * rhoa3mj * arg1i3m - a3a * rhoa3mj * arg3i3m;
             drho3mds2 = a3 * rhoa3mi * arg1j3m - a3a * rhoa3mi * arg3j3m;
+            drho1mds1 *= -1;
+            drho1mds2 *= -1;
             drho3mds1 *= -1;
             drho3mds2 *= -1;
           } else {
diff --git a/src/MEAM/meam_force.cpp b/src/MEAM/meam_force.cpp
index 23230e0fbc..4ee3cd4f83 100644
--- a/src/MEAM/meam_force.cpp
+++ b/src/MEAM/meam_force.cpp
@@ -533,6 +533,8 @@ void MEAM::meam_force(int i, int eflag_global, int eflag_atom, int vflag_global,
             drho2mds2 = a2 * rhoa2mi * arg1j2m - 2.0 / 3.0 * arho2mb[j] * rhoa2mi;
             drho3mds1 = a3 * rhoa3mj * arg1i3m - a3a * rhoa3mj * arg3i3m;
             drho3mds2 = a3 * rhoa3mi * arg1j3m - a3a * rhoa3mi * arg3j3m;
+            drho1mds1 *= -1;
+            drho1mds2 *= -1;
             drho3mds1 *= -1;
             drho3mds2 *= -1;
           } else {

From 50df32f6fe3f85406962d2bfe1639b3e5f010195 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 3 Dec 2024 16:20:34 -0800
Subject: [PATCH 392/488] Fix issues in KOKKOS package

---
 src/KOKKOS/Install.sh                      |   1 -
 src/KOKKOS/fix_cmap_kokkos.cpp             |   4 +-
 src/KOKKOS/fix_momentum_kokkos.cpp         |  12 +-
 src/KOKKOS/fix_momentum_kokkos.h           |   2 +-
 src/KOKKOS/fix_nve_limit_kokkos.cpp        |   8 +-
 src/KOKKOS/fix_recenter_kokkos.cpp         |   7 +-
 src/KOKKOS/fix_recenter_kokkos.h           |   2 +-
 src/KOKKOS/fix_rx_kokkos.cpp               |   4 +-
 src/KOKKOS/fix_spring_self_kokkos.cpp      |   2 +-
 src/KOKKOS/group_kokkos.h                  | 348 ++++++++++++++++++++-
 src/KOKKOS/mliap_data_kokkos.cpp           |   8 +-
 src/KOKKOS/mliap_descriptor_so3_kokkos.cpp |   4 +-
 src/KOKKOS/pair_meam_kokkos.cpp            |   2 +-
 src/KOKKOS/pair_mliap_kokkos.cpp           |   2 +-
 src/KOKKOS/pair_pod_kokkos.cpp             |  82 ++---
 src/Purge.list                             |   2 +
 src/accelerator_kokkos.h                   |   7 +
 src/lammps.cpp                             |   4 +-
 18 files changed, 421 insertions(+), 80 deletions(-)

diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh
index 64ba0c6b03..975314b680 100755
--- a/src/KOKKOS/Install.sh
+++ b/src/KOKKOS/Install.sh
@@ -217,7 +217,6 @@ action fix_wall_region_kokkos.cpp
 action fix_wall_region_kokkos.h
 action grid3d_kokkos.cpp fft3d.h
 action grid3d_kokkos.h fft3d.h
-action group_kokkos.cpp
 action group_kokkos.h
 action improper_class2_kokkos.cpp improper_class2.cpp
 action improper_class2_kokkos.h improper_class2.h
diff --git a/src/KOKKOS/fix_cmap_kokkos.cpp b/src/KOKKOS/fix_cmap_kokkos.cpp
index dd92afe9cc..b3149ba84d 100644
--- a/src/KOKKOS/fix_cmap_kokkos.cpp
+++ b/src/KOKKOS/fix_cmap_kokkos.cpp
@@ -690,7 +690,7 @@ int FixCMAPKokkos<DeviceType>::pack_exchange_kokkos(
 
   copymode = 1;
 
-  Kokkos::parallel_scan(nsend, KOKKOS_LAMBDA(const int &mysend, int &offset, const bool &final) {
+  Kokkos::parallel_scan(Kokkos::RangePolicy<DeviceType>(0,nsend), KOKKOS_LAMBDA(const int &mysend, int &offset, const bool &final) {
 
     const int i = d_exchange_sendlist(mysend);
 
@@ -782,7 +782,7 @@ void FixCMAPKokkos<DeviceType>::unpack_exchange_kokkos(
 
   copymode = 1;
 
-  Kokkos::parallel_for(nrecv, KOKKOS_LAMBDA(const int &i) {
+  Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType>(0,nrecv), KOKKOS_LAMBDA(const int &i) {
     int index = d_indices(i);
     if (index > -1) {
       int m = d_ubuf(d_buf(i)).i;
diff --git a/src/KOKKOS/fix_momentum_kokkos.cpp b/src/KOKKOS/fix_momentum_kokkos.cpp
index b41a3530cb..a363e2b1e7 100644
--- a/src/KOKKOS/fix_momentum_kokkos.cpp
+++ b/src/KOKKOS/fix_momentum_kokkos.cpp
@@ -36,7 +36,7 @@ FixMomentumKokkos<DeviceType>::FixMomentumKokkos(LAMMPS *lmp, int narg, char **a
 {
   kokkosable = 1;
   atomKK = (AtomKokkos *) atom;
-  groupKK = (GroupKokkos<DeviceType> *)group;
+  groupKK = (GroupKokkos *)group;
   execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
   datamask_read = EMPTY_MASK;
   datamask_modify = EMPTY_MASK;
@@ -94,7 +94,7 @@ void FixMomentumKokkos<DeviceType>::end_of_step()
   double ekin_old,ekin_new;
   ekin_old = ekin_new = 0.0;
 
-  if (dynamic) masstotal = groupKK->mass(igroup);
+  if (dynamic) masstotal = groupKK->mass_kk<DeviceType>(igroup);
 
   // do nothing if group is empty, i.e. mass is zero;
 
@@ -109,7 +109,7 @@ void FixMomentumKokkos<DeviceType>::end_of_step()
   auto groupbit2 = groupbit;
   if (linear) {
     double vcm[3];
-    groupKK->vcm(igroup,masstotal,vcm);
+    groupKK->vcm_kk<DeviceType>(igroup,masstotal,vcm);
 
     // adjust velocities by vcm to zero linear momentum
     // only adjust a component if flag is set
@@ -131,9 +131,9 @@ void FixMomentumKokkos<DeviceType>::end_of_step()
 
   if (angular) {
     double xcm[3],angmom[3],omega[3],inertia[3][3];
-    groupKK->xcm(igroup,masstotal,xcm);
-    groupKK->angmom(igroup,xcm,angmom);
-    groupKK->inertia(igroup,xcm,inertia);
+    groupKK->xcm_kk<DeviceType>(igroup,masstotal,xcm);
+    groupKK->angmom_kk<DeviceType>(igroup,xcm,angmom);
+    groupKK->inertia_kk<DeviceType>(igroup,xcm,inertia);
     group->omega(angmom,inertia,omega);
 
     // adjust velocities to zero omega
diff --git a/src/KOKKOS/fix_momentum_kokkos.h b/src/KOKKOS/fix_momentum_kokkos.h
index 0ab91c423d..5ea474a069 100644
--- a/src/KOKKOS/fix_momentum_kokkos.h
+++ b/src/KOKKOS/fix_momentum_kokkos.h
@@ -38,7 +38,7 @@ class FixMomentumKokkos : public FixMomentum {
   FixMomentumKokkos(class LAMMPS *, int, char **);
   void end_of_step() override;
  private:
-    GroupKokkos<DeviceType> *groupKK;
+    GroupKokkos *groupKK;
 };
 
 }
diff --git a/src/KOKKOS/fix_nve_limit_kokkos.cpp b/src/KOKKOS/fix_nve_limit_kokkos.cpp
index de77427e49..9cc8fb22b5 100644
--- a/src/KOKKOS/fix_nve_limit_kokkos.cpp
+++ b/src/KOKKOS/fix_nve_limit_kokkos.cpp
@@ -66,7 +66,7 @@ void FixNVELimitKokkos<DeviceType>::initial_integrate(int /*vflag*/)
     auto d_type = atomKK->k_type.template view<DeviceType>();
     atomKK->sync(execution_space, X_MASK|V_MASK|F_MASK|MASK_MASK|RMASS_MASK );
 
-    Kokkos::parallel_reduce(nlocal, KOKKOS_LAMBDA(const int i, int &l_ncount) {
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType>(0,nlocal), KOKKOS_LAMBDA(const int i, int &l_ncount) {
       if (d_mask[i] & l_groupbit) {
         const double dtfm = l_dtf / d_rmass[i];
         d_v(i,0) += dtfm * d_f(i,0);
@@ -95,7 +95,7 @@ void FixNVELimitKokkos<DeviceType>::initial_integrate(int /*vflag*/)
     auto l_groupbit = groupbit;
     atomKK->sync(execution_space, X_MASK|V_MASK|F_MASK|MASK_MASK|TYPE_MASK );
 
-    Kokkos::parallel_reduce(nlocal, KOKKOS_LAMBDA(const int i, int &l_ncount) {
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType>(0,nlocal), KOKKOS_LAMBDA(const int i, int &l_ncount) {
       if (d_mask[i] & l_groupbit) {
         const double dtfm = l_dtf / d_mass[d_type[i]];
         d_v(i,0) += dtfm * d_f(i,0);
@@ -144,7 +144,7 @@ void FixNVELimitKokkos<DeviceType>::final_integrate()
     auto d_rmass = atomKK->k_rmass.template view<DeviceType>();
     atomKK->sync(execution_space, V_MASK|F_MASK|MASK_MASK|RMASS_MASK );
 
-    Kokkos::parallel_reduce(nlocal, KOKKOS_LAMBDA(const int i, int &l_ncount) {
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType>(0,nlocal), KOKKOS_LAMBDA(const int i, int &l_ncount) {
       if (d_mask[i] & l_groupbit) {
         const double dtfm = l_dtf / d_rmass[i];
         d_v(i,0) += dtfm * d_f(i,0);
@@ -168,7 +168,7 @@ void FixNVELimitKokkos<DeviceType>::final_integrate()
     auto d_type = atomKK->k_type.template view<DeviceType>();
     atomKK->sync(execution_space, V_MASK|F_MASK|MASK_MASK|TYPE_MASK );
 
-    Kokkos::parallel_reduce(nlocal, KOKKOS_LAMBDA(const int i, int &l_ncount) {
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType>(0,nlocal), KOKKOS_LAMBDA(const int i, int &l_ncount) {
       if (d_mask[i] & l_groupbit) {
         const double dtfm = l_dtf / d_mass[d_type[i]];
         d_v(i,0) += dtfm * d_f(i,0);
diff --git a/src/KOKKOS/fix_recenter_kokkos.cpp b/src/KOKKOS/fix_recenter_kokkos.cpp
index 607f5ce8d9..3f67e0f65d 100644
--- a/src/KOKKOS/fix_recenter_kokkos.cpp
+++ b/src/KOKKOS/fix_recenter_kokkos.cpp
@@ -38,7 +38,7 @@ FixRecenterKokkos<DeviceType>::FixRecenterKokkos(LAMMPS *lmp, int narg, char **a
 {
   kokkosable = 1;
   atomKK = (AtomKokkos *)atom;
-  groupKK = (GroupKokkos<DeviceType> *)group;
+  groupKK = (GroupKokkos *)group;
   execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
 
   datamask_read = X_MASK | MASK_MASK;
@@ -87,9 +87,10 @@ void FixRecenterKokkos<DeviceType>::initial_integrate(int /*vflag*/)
 
   // current COM
 
-  if (group->dynamic[igroup]) masstotal = groupKK->mass(igroup);
+
+  if (group->dynamic[igroup]) masstotal = groupKK->mass_kk<DeviceType>(igroup);
   double xcm[3];
-  groupKK->xcm(igroup,masstotal,xcm);
+  groupKK->xcm_kk<DeviceType>(igroup,masstotal,xcm);
 
   // shift coords by difference between actual COM and requested COM
 
diff --git a/src/KOKKOS/fix_recenter_kokkos.h b/src/KOKKOS/fix_recenter_kokkos.h
index 36e154e05c..46b4d3df7e 100644
--- a/src/KOKKOS/fix_recenter_kokkos.h
+++ b/src/KOKKOS/fix_recenter_kokkos.h
@@ -36,7 +36,7 @@ class FixRecenterKokkos : public FixRecenter {
     FixRecenterKokkos(class LAMMPS *, int, char **);
     void initial_integrate(int) override;
   private:
-    GroupKokkos<DeviceType> *groupKK;
+    GroupKokkos *groupKK;
 };
 
 } // namespace LAMMPS_NS
diff --git a/src/KOKKOS/fix_rx_kokkos.cpp b/src/KOKKOS/fix_rx_kokkos.cpp
index 0d1c250b3d..f785eb10e4 100644
--- a/src/KOKKOS/fix_rx_kokkos.cpp
+++ b/src/KOKKOS/fix_rx_kokkos.cpp
@@ -1859,7 +1859,7 @@ void FixRxKokkos<DeviceType>::computeLocalTemperature()
 
   // loop over neighbors of my atoms
 #if 0
-  Kokkos::parallel_for ( inum,
+  Kokkos::parallel_for ( Kokkos::RangePolicy<DeviceType>(0,inum),
         LAMMPS_LAMBDA(const int ii)
         {
           // Create an atomic view of sumWeights and dpdThetaLocal. Only needed
@@ -1939,7 +1939,7 @@ void FixRxKokkos<DeviceType>::computeLocalTemperature()
 
   // self-interaction for local temperature
 #if 0
-  Kokkos::parallel_for ( nlocal,
+  Kokkos::parallel_for ( Kokkos::RangePolicy<DeviceType>(0,nlocal),
         LAMMPS_LAMBDA(const int i)
         {
           double wij = 0.0;
diff --git a/src/KOKKOS/fix_spring_self_kokkos.cpp b/src/KOKKOS/fix_spring_self_kokkos.cpp
index 1b6d45ead7..59b9a49ee8 100644
--- a/src/KOKKOS/fix_spring_self_kokkos.cpp
+++ b/src/KOKKOS/fix_spring_self_kokkos.cpp
@@ -123,7 +123,7 @@ void FixSpringSelfKokkos<DeviceType>::post_force(int /*vflag*/)
   auto l_yflag = yflag;
   auto l_zflag = zflag;
 
-  Kokkos::parallel_reduce(nlocal, LAMMPS_LAMBDA(const int& i, double& espring_kk) {
+  Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType>(0,nlocal), LAMMPS_LAMBDA(const int& i, double& espring_kk) {
     if (l_mask[i] & l_groupbit) {
       Few<double,3> x_i;
       x_i[0] = l_x(i,0);
diff --git a/src/KOKKOS/group_kokkos.h b/src/KOKKOS/group_kokkos.h
index f23023b17c..75c0601357 100644
--- a/src/KOKKOS/group_kokkos.h
+++ b/src/KOKKOS/group_kokkos.h
@@ -15,22 +15,352 @@
 #define LMP_GROUP_KOKKOS_H
 
 #include "group.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "domain_kokkos.h"
+#include "kokkos_few.h"
 #include "kokkos_type.h"
 
+
 namespace LAMMPS_NS {
 
-template<class DeviceType>
 class GroupKokkos : public Group {
  public:
-  GroupKokkos(class LAMMPS *);
-  double mass(int);                   // total mass of atoms in group
-  void xcm(int, double, double *);    // center-of-mass coords of group
-  void vcm(int, double, double *);    // center-of-mass velocity of group
-  void angmom(int, double *, double *);    // angular momentum of group
-  void inertia(int, double *, double[3][3]);    // inertia tensor
+  GroupKokkos(LAMMPS *lmp) : Group(lmp) { atomKK = (AtomKokkos *)atom; }
+
+// ----------------------------------------------------------------------
+// computations on a group of atoms
+// ----------------------------------------------------------------------
+
+/* ----------------------------------------------------------------------
+   compute the total mass of group of atoms
+   use either per-type mass or per-atom rmass
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double mass_kk(int igroup)
+{
+  auto execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+
+  int groupbit = bitmask[igroup];
+  auto d_mask = atomKK->k_mask.template view<DeviceType>();
+  double one = 0.0;
+
+  if (atomKK->rmass) {
+
+    auto d_rmass = atomKK->k_rmass.template view<DeviceType>();
+    atomKK->sync(execution_space,MASK_MASK|RMASS_MASK);
+
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType>(0,atom->nlocal), KOKKOS_LAMBDA(const int i, double &l_one) {
+      if (d_mask(i) & groupbit) l_one += d_rmass(i);
+    }, one);
+
+  } else {
+
+    auto d_mass = atomKK->k_mass.template view<DeviceType>();
+    auto d_type = atomKK->k_type.template view<DeviceType>();
+    atomKK->sync(execution_space,MASK_MASK|TYPE_MASK);
+    atomKK->k_mass.template sync<DeviceType>();
+
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType>(0,atom->nlocal), KOKKOS_LAMBDA(const int i, double &l_one) {
+      if (d_mask(i) & groupbit) l_one += d_mass(d_type(i));
+    }, one);
+
+  }
+
+  double all;
+  MPI_Allreduce(&one, &all, 1, MPI_DOUBLE, MPI_SUM, world);
+  return all;
+}
+
+/* ----------------------------------------------------------------------
+   compute the center-of-mass coords of group of atoms
+   masstotal = total mass
+   return center-of-mass coords in cm[]
+   must unwrap atoms to compute center-of-mass correctly
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void xcm_kk(int igroup, double masstotal, double *xcm)
+{
+  auto execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+
+  int groupbit = bitmask[igroup];
+  auto d_x = atomKK->k_x.template view<DeviceType>();
+  auto d_mask = atomKK->k_mask.template view<DeviceType>();
+  auto d_image = atomKK->k_image.template view<DeviceType>();
+  auto l_prd = Few<double, 3>(domain->prd);
+  auto l_h = Few<double, 6>(domain->h);
+  auto l_triclinic = domain->triclinic;
+  double cmone[3] = {0.0, 0.0, 0.0};
+
+  if (atomKK->rmass) {
+
+    auto d_rmass = atomKK->k_rmass.template view<DeviceType>();
+    atomKK->sync(execution_space,X_MASK|MASK_MASK|IMAGE_MASK|RMASS_MASK);
+
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType>(0,atom->nlocal), KOKKOS_LAMBDA(const int i, double &l_cmx, double &l_cmy, double &l_cmz) {
+      if (d_mask(i) & groupbit) {
+        double massone = d_rmass(i);
+        Few<double,3> x_i;
+        x_i[0] = d_x(i,0);
+        x_i[1] = d_x(i,1);
+        x_i[2] = d_x(i,2);
+        auto unwrapKK = DomainKokkos::unmap(l_prd,l_h,l_triclinic,x_i,d_image(i));
+        l_cmx += unwrapKK[0] * massone;
+        l_cmy += unwrapKK[1] * massone;
+        l_cmz += unwrapKK[2] * massone;
+      }
+    }, cmone[0], cmone[1], cmone[2]);
+
+  } else {
+
+    auto d_mass = atomKK->k_mass.template view<DeviceType>();
+    auto d_type = atomKK->k_type.template view<DeviceType>();
+    atomKK->sync(execution_space,X_MASK|MASK_MASK|IMAGE_MASK|TYPE_MASK);
+    atomKK->k_mass.template sync<DeviceType>();
+
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType>(0,atom->nlocal), KOKKOS_LAMBDA(const int i, double &l_cmx, double &l_cmy, double &l_cmz) {
+      if (d_mask(i) & groupbit) {
+        double massone = d_mass(d_type(i));
+        Few<double,3> x_i;
+        x_i[0] = d_x(i,0);
+        x_i[1] = d_x(i,1);
+        x_i[2] = d_x(i,2);
+        auto unwrapKK = DomainKokkos::unmap(l_prd,l_h,l_triclinic,x_i,d_image(i));
+        l_cmx += unwrapKK[0] * massone;
+        l_cmy += unwrapKK[1] * massone;
+        l_cmz += unwrapKK[2] * massone;
+      }
+    }, cmone[0], cmone[1], cmone[2]);
+
+  }
+
+  MPI_Allreduce(cmone, xcm, 3, MPI_DOUBLE, MPI_SUM, world);
+  if (masstotal > 0.0) {
+    xcm[0] /= masstotal;
+    xcm[1] /= masstotal;
+    xcm[2] /= masstotal;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   compute the center-of-mass velocity of group of atoms
+   masstotal = total mass
+   return center-of-mass velocity in vcm[]
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void vcm_kk(int igroup, double masstotal, double *vcm)
+{
+  auto execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+
+  int groupbit = bitmask[igroup];
+  auto d_v = atomKK->k_v.template view<DeviceType>();
+  auto d_mask = atomKK->k_mask.template view<DeviceType>();
+  auto d_image = atomKK->k_image.template view<DeviceType>();
+  double p[3] = {0.0, 0.0, 0.0};
+
+  if (atomKK->rmass) {
+
+    auto d_rmass = atomKK->k_rmass.template view<DeviceType>();
+    atomKK->sync(execution_space,V_MASK|MASK_MASK|IMAGE_MASK|RMASS_MASK);
+
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType>(0,atom->nlocal), KOKKOS_LAMBDA(const int i, double &l_px, double &l_py, double &l_pz) {
+      if (d_mask(i) & groupbit) {
+        double massone = d_rmass(i);
+        l_px += d_v(i,0) * massone;
+        l_py += d_v(i,1) * massone;
+        l_pz += d_v(i,2) * massone;
+      }
+    }, p[0], p[1], p[2]);
+
+  } else {
+
+    auto d_mass = atomKK->k_mass.template view<DeviceType>();
+    auto d_type = atomKK->k_type.template view<DeviceType>();
+    atomKK->sync(execution_space,V_MASK|MASK_MASK|IMAGE_MASK|TYPE_MASK);
+    atomKK->k_mass.template sync<DeviceType>();
+
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType>(0,atom->nlocal), KOKKOS_LAMBDA(const int i, double &l_px, double &l_py, double &l_pz) {
+      if (d_mask(i) & groupbit) {
+        double massone = d_mass(d_type(i));
+        l_px += d_v(i,0) * massone;
+        l_py += d_v(i,1) * massone;
+        l_pz += d_v(i,2) * massone;
+      }
+    }, p[0], p[1], p[2]);
+
+  }
+
+  MPI_Allreduce(p, vcm, 3, MPI_DOUBLE, MPI_SUM, world);
+  if (masstotal > 0.0) {
+    vcm[0] /= masstotal;
+    vcm[1] /= masstotal;
+    vcm[2] /= masstotal;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   compute the angular momentum L (lmom) of group
+   around center-of-mass cm
+   must unwrap atoms to compute L correctly
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void angmom_kk(int igroup, double *xcm, double *lmom)
+{
+  auto execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+
+  int groupbit = bitmask[igroup];
+  auto d_x = atomKK->k_x.template view<DeviceType>();
+  auto d_v = atomKK->k_v.template view<DeviceType>();
+  auto d_mask = atomKK->k_mask.template view<DeviceType>();
+  auto d_image = atomKK->k_image.template view<DeviceType>();
+  auto l_prd = Few<double, 3>(domain->prd);
+  auto l_h = Few<double, 6>(domain->h);
+  auto l_triclinic = domain->triclinic;
+  auto l_xcm0 = xcm[0];
+  auto l_xcm1 = xcm[1];
+  auto l_xcm2 = xcm[2];
+  double p[3] = {0.0, 0.0, 0.0};
+
+  if (atomKK->rmass) {
+
+    auto d_rmass = atomKK->k_rmass.template view<DeviceType>();
+    atomKK->sync(execution_space,X_MASK|V_MASK|MASK_MASK|IMAGE_MASK|RMASS_MASK);
+
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType>(0,atom->nlocal), KOKKOS_LAMBDA(const int i, double &l_px, double &l_py, double &l_pz) {
+      if (d_mask(i) & groupbit) {
+        double massone = d_rmass(i);
+        Few<double,3> x_i;
+        x_i[0] = d_x(i,0);
+        x_i[1] = d_x(i,1);
+        x_i[2] = d_x(i,2);
+        auto unwrapKK = DomainKokkos::unmap(l_prd,l_h,l_triclinic,x_i,d_image(i));
+        double dx = unwrapKK[0] - l_xcm0;
+        double dy = unwrapKK[1] - l_xcm1;
+        double dz = unwrapKK[2] - l_xcm2;
+        l_px += massone * (dy * d_v(i,2) - dz * d_v(i,1));
+        l_py += massone * (dz * d_v(i,0) - dx * d_v(i,2));
+        l_pz += massone * (dx * d_v(i,1) - dy * d_v(i,0));
+      }
+    }, p[0], p[1], p[2]);
+
+  } else {
+
+    auto d_mass = atomKK->k_mass.template view<DeviceType>();
+    auto d_type = atomKK->k_type.template view<DeviceType>();
+    atomKK->sync(execution_space,X_MASK|V_MASK|MASK_MASK|IMAGE_MASK|TYPE_MASK);
+    atomKK->k_mass.template sync<DeviceType>();
+
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType>(0,atom->nlocal), KOKKOS_LAMBDA(const int i, double &l_px, double &l_py, double &l_pz) {
+      if (d_mask(i) & groupbit) {
+        double massone = d_mass(d_type(i));
+        Few<double,3> x_i;
+        x_i[0] = d_x(i,0);
+        x_i[1] = d_x(i,1);
+        x_i[2] = d_x(i,2);
+        auto unwrapKK = DomainKokkos::unmap(l_prd,l_h,l_triclinic,x_i,d_image(i));
+        double dx = unwrapKK[0] - l_xcm0;
+        double dy = unwrapKK[1] - l_xcm1;
+        double dz = unwrapKK[2] - l_xcm2;
+        l_px += massone * (dy * d_v(i,2) - dz * d_v(i,1));
+        l_py += massone * (dz * d_v(i,0) - dx * d_v(i,2));
+        l_pz += massone * (dx * d_v(i,1) - dy * d_v(i,0));
+      }
+    }, p[0], p[1], p[2]);
+
+  }
+  MPI_Allreduce(p, lmom, 3, MPI_DOUBLE, MPI_SUM, world);
+}
+
+/* ----------------------------------------------------------------------
+   compute moment of inertia tensor around center-of-mass xcm of group
+   must unwrap atoms to compute itensor correctly
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void inertia_kk(int igroup, double *xcm, double itensor[3][3])
+{
+  auto execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+
+  int groupbit = bitmask[igroup];
+  auto d_x = atomKK->k_x.template view<DeviceType>();
+  auto d_mask = atomKK->k_mask.template view<DeviceType>();
+  auto d_image = atomKK->k_image.template view<DeviceType>();
+  auto l_prd = Few<double, 3>(domain->prd);
+  auto l_h = Few<double, 6>(domain->h);
+  auto l_triclinic = domain->triclinic;
+  auto l_xcm0 = xcm[0];
+  auto l_xcm1 = xcm[1];
+  auto l_xcm2 = xcm[2];
+
+  double ione[3][3];
+  for (int i = 0; i < 3; i++)
+    for (int j = 0; j < 3; j++) ione[i][j] = 0.0;
+
+  if (atomKK->rmass) {
+
+    auto d_rmass = atomKK->k_rmass.template view<DeviceType>();
+    atomKK->sync(execution_space,X_MASK|MASK_MASK|IMAGE_MASK|RMASS_MASK);
+
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType>(0,atom->nlocal), KOKKOS_LAMBDA(const int i, double &l_i00, double &l_i11, double &l_i22, double &l_i01, double &l_i12, double &l_i02) {
+      if (d_mask(i) & groupbit) {
+        double massone = d_rmass(i);
+        Few<double,3> x_i;
+        x_i[0] = d_x(i,0);
+        x_i[1] = d_x(i,1);
+        x_i[2] = d_x(i,2);
+        auto unwrapKK = DomainKokkos::unmap(l_prd,l_h,l_triclinic,x_i,d_image(i));
+        double dx = unwrapKK[0] - l_xcm0;
+        double dy = unwrapKK[1] - l_xcm1;
+        double dz = unwrapKK[2] - l_xcm2;
+        l_i00 += massone * (dy * dy + dz * dz);
+        l_i11 += massone * (dx * dx + dz * dz);
+        l_i22 += massone * (dx * dx + dy * dy);
+        l_i01 -= massone * dx * dy;
+        l_i12 -= massone * dy * dz;
+        l_i02 -= massone * dx * dz;
+      }
+    }, ione[0][0], ione[1][1], ione[2][2], ione[0][1], ione[1][2], ione[0][2]);
+
+  } else {
+
+    auto d_mass = atomKK->k_mass.template view<DeviceType>();
+    auto d_type = atomKK->k_type.template view<DeviceType>();
+    atomKK->sync(execution_space,X_MASK|MASK_MASK|IMAGE_MASK|TYPE_MASK);
+    atomKK->k_mass.template sync<DeviceType>();
+
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType>(0,atom->nlocal), KOKKOS_LAMBDA(const int i, double &l_i00, double &l_i11, double &l_i22, double &l_i01, double &l_i12, double &l_i02) {
+      if (d_mask(i) & groupbit) {
+        double massone = d_mass(d_type(i));
+        Few<double,3> x_i;
+        x_i[0] = d_x(i,0);
+        x_i[1] = d_x(i,1);
+        x_i[2] = d_x(i,2);
+        auto unwrapKK = DomainKokkos::unmap(l_prd,l_h,l_triclinic,x_i,d_image(i));
+        double dx = unwrapKK[0] - l_xcm0;
+        double dy = unwrapKK[1] - l_xcm1;
+        double dz = unwrapKK[2] - l_xcm2;
+        l_i00 += massone * (dy * dy + dz * dz);
+        l_i11 += massone * (dx * dx + dz * dz);
+        l_i22 += massone * (dx * dx + dy * dy);
+        l_i01 -= massone * dx * dy;
+        l_i12 -= massone * dy * dz;
+        l_i02 -= massone * dx * dz;
+      }
+    }, ione[0][0], ione[1][1], ione[2][2], ione[0][1], ione[1][2], ione[0][2]);
+
+  }
+
+  ione[1][0] = ione[0][1];
+  ione[2][1] = ione[1][2];
+  ione[2][0] = ione[0][2];
+  MPI_Allreduce(&ione[0][0], &itensor[0][0], 9, MPI_DOUBLE, MPI_SUM, world);
+}
 
- private:
-  ExecutionSpace execution_space;
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/KOKKOS/mliap_data_kokkos.cpp b/src/KOKKOS/mliap_data_kokkos.cpp
index fd5a852114..fd2859f802 100644
--- a/src/KOKKOS/mliap_data_kokkos.cpp
+++ b/src/KOKKOS/mliap_data_kokkos.cpp
@@ -145,13 +145,13 @@ void MLIAPDataKokkos<DeviceType>::generate_neighdata(class NeighList *list_in, i
   auto type = atomKK->k_type.view<DeviceType>();
   auto map=k_pairmliap->k_map.template view<DeviceType>();
 
-  Kokkos::parallel_scan(natomneigh, KOKKOS_LAMBDA (int ii, int &update, const bool final) {
+  Kokkos::parallel_scan(Kokkos::RangePolicy<DeviceType>(0,natomneigh), KOKKOS_LAMBDA (int ii, int &update, const bool final) {
     if (final)
       d_ij(ii) = update;
     update += d_numneighs(ii);
   });
 
-  Kokkos::parallel_for(natomneigh, KOKKOS_LAMBDA (int ii)  {
+  Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType>(0,natomneigh), KOKKOS_LAMBDA (int ii)  {
     int ij = d_ij(ii);
     const int i = d_ilist[ii];
     const double xtmp = x(i, 0);
@@ -183,7 +183,7 @@ void MLIAPDataKokkos<DeviceType>::generate_neighdata(class NeighList *list_in, i
     d_ielems[ii] = ielem;
   });
 
-  Kokkos::parallel_for(nmax, KOKKOS_LAMBDA (int i)  {
+  Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType>(0,nmax), KOKKOS_LAMBDA (int i)  {
     const int itype = type(i);
     d_elems(i) = map(itype);
   });
@@ -225,7 +225,7 @@ void MLIAPDataKokkos<DeviceType>::grow_neigharrays() {
   auto d_cutsq=k_pairmliap->k_cutsq.template view<DeviceType>();
   auto h_cutsq=k_pairmliap->k_cutsq.template view<LMPHostType>();
   auto d_numneighs = k_numneighs.template view<DeviceType>();
-  Kokkos::parallel_reduce(natomneigh, KOKKOS_LAMBDA (int ii, int &contrib) {
+  Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType>(0,natomneigh), KOKKOS_LAMBDA (int ii, int &contrib) {
     const int i = d_ilist[ii];
     int count=0;
     const double xtmp = x(i, 0);
diff --git a/src/KOKKOS/mliap_descriptor_so3_kokkos.cpp b/src/KOKKOS/mliap_descriptor_so3_kokkos.cpp
index 1cf368e952..9f18078ac6 100644
--- a/src/KOKKOS/mliap_descriptor_so3_kokkos.cpp
+++ b/src/KOKKOS/mliap_descriptor_so3_kokkos.cpp
@@ -75,7 +75,7 @@ void MLIAPDescriptorSO3Kokkos<DeviceType>::compute_forces(class MLIAPData *data_
   Kokkos::View<double[6], DeviceType> virial("virial");
   data->k_pairmliap->k_vatom.template modify<LMPHostType>();
   data->k_pairmliap->k_vatom.template sync<DeviceType>();
-  Kokkos::parallel_for(data->nlistatoms, KOKKOS_LAMBDA(int ii) {
+  Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType>(0,data->nlistatoms), KOKKOS_LAMBDA(int ii) {
     double fij[3];
     const int i = d_iatoms(ii);
 
@@ -187,7 +187,7 @@ void MLIAPDescriptorSO3Kokkos<DeviceType>::compute_force_gradients(class MLIAPDa
 
   auto yoffset = data->yoffset, zoffset = data->zoffset, gamma_nnz = data->gamma_nnz;
 
-  Kokkos::parallel_for (data->nlistatoms, KOKKOS_LAMBDA (int ii) {
+  Kokkos::parallel_for (Kokkos::RangePolicy<DeviceType>(0,data->nlistatoms), KOKKOS_LAMBDA (int ii) {
     const int i = d_iatoms(ii);
 
     // ensure rij, inside, wj, and rcutij are of size jnum
diff --git a/src/KOKKOS/pair_meam_kokkos.cpp b/src/KOKKOS/pair_meam_kokkos.cpp
index 9082c410e0..9852727855 100644
--- a/src/KOKKOS/pair_meam_kokkos.cpp
+++ b/src/KOKKOS/pair_meam_kokkos.cpp
@@ -147,7 +147,7 @@ void PairMEAMKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
     auto l_numneigh_half = d_numneigh_half;
     auto l_offset = d_offset;
 
-    Kokkos::parallel_scan(inum_half, LAMMPS_LAMBDA(int ii, int &m_fill, bool final) {
+    Kokkos::parallel_scan(Kokkos::RangePolicy<DeviceType>(0,inum_half), LAMMPS_LAMBDA(int ii, int &m_fill, bool final) {
       int i = l_ilist_half[ii];
       m_fill += l_numneigh_half[i];
       if (final)
diff --git a/src/KOKKOS/pair_mliap_kokkos.cpp b/src/KOKKOS/pair_mliap_kokkos.cpp
index 5739a8ea2e..3c5bb7d910 100644
--- a/src/KOKKOS/pair_mliap_kokkos.cpp
+++ b/src/KOKKOS/pair_mliap_kokkos.cpp
@@ -302,7 +302,7 @@ void PairMLIAPKokkos<DeviceType>::e_tally(MLIAPData* data)
     auto d_iatoms = k_data->k_iatoms.template view<DeviceType>();
     auto d_eatoms = k_data->k_eatoms.template view<DeviceType>();
     auto d_eatom = k_eatom.template view<DeviceType>();
-    Kokkos::parallel_for(data->nlistatoms, KOKKOS_LAMBDA (int ii) {
+    Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType>(0,data->nlistatoms), KOKKOS_LAMBDA (int ii) {
       d_eatom(d_iatoms(ii)) = d_eatoms(ii);
     });
     k_eatom.modify<DeviceType>();
diff --git a/src/KOKKOS/pair_pod_kokkos.cpp b/src/KOKKOS/pair_pod_kokkos.cpp
index b0cab5a1df..6def993a1d 100644
--- a/src/KOKKOS/pair_pod_kokkos.cpp
+++ b/src/KOKKOS/pair_pod_kokkos.cpp
@@ -532,7 +532,7 @@ int PairPODKokkos<DeviceType>::NeighborCount(t_pod_1i l_numij, double l_rcutsq,
   auto l_neighbors = d_neighbors;
 
   // compute number of pairs for each atom i
-  Kokkos::parallel_for("NeighborCount", Kokkos::TeamPolicy<>(Ni, Kokkos::AUTO), KOKKOS_LAMBDA(const Kokkos::TeamPolicy<>::member_type& team) {
+  Kokkos::parallel_for("NeighborCount", Kokkos::TeamPolicy<DeviceType>(Ni, Kokkos::AUTO), KOKKOS_LAMBDA(const Kokkos::TeamPolicy<DeviceType>::member_type& team) {
     int i = team.league_rank();
     int gi = l_ilist(gi1 + i);
     double xi0 = l_x(gi, 0);
@@ -555,7 +555,7 @@ int PairPODKokkos<DeviceType>::NeighborCount(t_pod_1i l_numij, double l_rcutsq,
   });
 
   // accumalative sum
-  Kokkos::parallel_scan("InclusivePrefixSum", Ni + 1, KOKKOS_LAMBDA(int i, int& update, const bool final) {
+  Kokkos::parallel_scan("InclusivePrefixSum", Kokkos::RangePolicy<DeviceType>(0,Ni + 1), KOKKOS_LAMBDA(int i, int& update, const bool final) {
     if (i > 0) {
       update += l_numij(i);
       if (final) {
@@ -582,7 +582,7 @@ void PairPODKokkos<DeviceType>::NeighborList(t_pod_1d l_rij, t_pod_1i l_numij,
   auto l_map = d_map;
   auto l_type = type;
 
-  Kokkos::parallel_for("NeighborList", Kokkos::TeamPolicy<>(Ni, Kokkos::AUTO), KOKKOS_LAMBDA(const Kokkos::TeamPolicy<>::member_type& team) {
+  Kokkos::parallel_for("NeighborList", Kokkos::TeamPolicy<DeviceType>(Ni, Kokkos::AUTO), KOKKOS_LAMBDA(const Kokkos::TeamPolicy<DeviceType>::member_type& team) {
     int i = team.league_rank();
     int gi = l_ilist(gi1 + i);
     double xi0 = l_x(gi, 0);
@@ -622,7 +622,7 @@ void PairPODKokkos<DeviceType>::radialbasis(t_pod_1d rbft, t_pod_1d rbftx, t_pod
     t_pod_1d l_rij, t_pod_1d l_besselparams, double l_rin, double l_rmax, int l_besseldegree,
     int l_inversedegree, int l_nbesselpars, int Nij)
 {
-  Kokkos::parallel_for("ComputeRadialBasis", Nij, KOKKOS_LAMBDA(int n) {
+  Kokkos::parallel_for("ComputeRadialBasis", Kokkos::RangePolicy<DeviceType>(0,Nij), KOKKOS_LAMBDA(int n) {
     double xij1 = l_rij(0+3*n);
     double xij2 = l_rij(1+3*n);
     double xij3 = l_rij(2+3*n);
@@ -722,7 +722,7 @@ void PairPODKokkos<DeviceType>::radialbasis(t_pod_1d rbft, t_pod_1d rbftx, t_pod
 template<class DeviceType>
 void PairPODKokkos<DeviceType>::matrixMultiply(t_pod_1d a, t_pod_1d b, t_pod_1d c, int r1, int c1, int c2)
 {
-    Kokkos::parallel_for("MatrixMultiply", r1 * c2, KOKKOS_LAMBDA(int idx) {
+    Kokkos::parallel_for("MatrixMultiply", Kokkos::RangePolicy<DeviceType>(0,r1 * c2), KOKKOS_LAMBDA(int idx) {
         int j = idx / r1;  // Calculate column index
         int i = idx % r1;  // Calculate row index
         double sum = 0.0;
@@ -737,7 +737,7 @@ template<class DeviceType>
 void PairPODKokkos<DeviceType>::angularbasis(t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz,
         t_pod_1d l_rij, t_pod_1i l_pq3, int l_K3, int N)
 {
-  Kokkos::parallel_for("AngularBasis", N, KOKKOS_LAMBDA(int j) {
+  Kokkos::parallel_for("AngularBasis", Kokkos::RangePolicy<DeviceType>(0,N), KOKKOS_LAMBDA(int j) {
     double x = l_rij(j*3 + 0);
     double y = l_rij(j*3 + 1);
     double z = l_rij(j*3 + 2);
@@ -817,7 +817,7 @@ void PairPODKokkos<DeviceType>::radialangularsum(t_pod_1d l_sumU, t_pod_1d l_rbf
 {
   int totalIterations = l_nrbf3 * l_K3 * Ni;
   if (l_nelements==1) {
-    Kokkos::parallel_for("RadialAngularSum", totalIterations, KOKKOS_LAMBDA(int idx) {
+    Kokkos::parallel_for("RadialAngularSum", Kokkos::RangePolicy<DeviceType>(0,totalIterations), KOKKOS_LAMBDA(int idx) {
       int k = idx % l_K3;
       int temp = idx / l_K3;
       int m = temp % l_nrbf3;
@@ -835,7 +835,7 @@ void PairPODKokkos<DeviceType>::radialangularsum(t_pod_1d l_sumU, t_pod_1d l_rbf
     });
   }
   else {
-    Kokkos::parallel_for("RadialAngularSum", totalIterations, KOKKOS_LAMBDA(int idx) {
+    Kokkos::parallel_for("RadialAngularSum", Kokkos::RangePolicy<DeviceType>(0,totalIterations), KOKKOS_LAMBDA(int idx) {
       int k = idx % l_K3;
       int temp = idx / l_K3;
       int m = temp % l_nrbf3;
@@ -863,7 +863,7 @@ void PairPODKokkos<DeviceType>::twobodydesc(t_pod_1d d2,  t_pod_1d l_rbf, t_pod_
         int l_nrbf2, const int Ni, const int Nij)
 {
   int totalIterations = l_nrbf2 * Nij;
-  Kokkos::parallel_for("twobodydesc", totalIterations, KOKKOS_LAMBDA(int idx) {
+  Kokkos::parallel_for("twobodydesc", Kokkos::RangePolicy<DeviceType>(0,totalIterations), KOKKOS_LAMBDA(int idx) {
     int n = idx / l_nrbf2; // pair index
     int m = idx % l_nrbf2; // rbd index
     int i2 = n + Nij * m; // Index of the radial basis function for atom n and RBF m
@@ -876,7 +876,7 @@ void PairPODKokkos<DeviceType>::twobody_forces(t_pod_1d fij, t_pod_1d cb2, t_pod
         t_pod_1d l_rbfz, t_pod_1i l_idxi, t_pod_1i l_tj, int l_nrbf2, const int Ni, const int Nij)
 {
   int totalIterations = l_nrbf2 * Nij;
-  Kokkos::parallel_for("twobody_forces", totalIterations, KOKKOS_LAMBDA(int idx) {
+  Kokkos::parallel_for("twobody_forces", Kokkos::RangePolicy<DeviceType>(0,totalIterations), KOKKOS_LAMBDA(int idx) {
     int n = idx / l_nrbf2; // pair index
     int m = idx % l_nrbf2; // rbd index
     int i2 = n + Nij * m; // Index of the radial basis function for atom n and RBF m
@@ -893,7 +893,7 @@ void PairPODKokkos<DeviceType>::threebodydesc(t_pod_1d d3, t_pod_1d l_sumU, t_po
         int l_nelements, int l_nrbf3, int l_nabf3, int l_K3, const int Ni)
 {
   int totalIterations = l_nrbf3 * Ni;
-  Kokkos::parallel_for("ThreeBodyDesc", totalIterations, KOKKOS_LAMBDA(int idx) {
+  Kokkos::parallel_for("ThreeBodyDesc", Kokkos::RangePolicy<DeviceType>(0,totalIterations), KOKKOS_LAMBDA(int idx) {
     int m = idx % l_nrbf3;
     int i = idx / l_nrbf3;
     int nmi = l_nelements * l_K3 * m + l_nelements * l_K3 * l_nrbf3*i;
@@ -925,7 +925,7 @@ void PairPODKokkos<DeviceType>::threebody_forces(t_pod_1d fij, t_pod_1d cb3, t_p
 {
   int totalIterations = l_nrbf3 * Nij;
   if (l_nelements==1) {
-    Kokkos::parallel_for("threebody_forces1", totalIterations, KOKKOS_LAMBDA(int idx) {
+    Kokkos::parallel_for("threebody_forces1", Kokkos::RangePolicy<DeviceType>(0,totalIterations), KOKKOS_LAMBDA(int idx) {
       int j = idx / l_nrbf3;       // Calculate j using integer division
       int m = idx % l_nrbf3;       // Calculate m using modulo operation
       int idxR = j + Nij * m;  // Pre-compute the index for rbf
@@ -961,7 +961,7 @@ void PairPODKokkos<DeviceType>::threebody_forces(t_pod_1d fij, t_pod_1d cb3, t_p
   }
   else {
     int N3 = Ni *  l_nabf3 * l_nrbf3;
-    Kokkos::parallel_for("threebody_forces2", totalIterations, KOKKOS_LAMBDA(int idx) {
+    Kokkos::parallel_for("threebody_forces2", Kokkos::RangePolicy<DeviceType>(0,totalIterations), KOKKOS_LAMBDA(int idx) {
       int j = idx / l_nrbf3;  // Derive the original j value
       int m = idx % l_nrbf3;  // Derive the original m value
       int i2 = l_tj(j) - 1;
@@ -1007,7 +1007,7 @@ void PairPODKokkos<DeviceType>::threebody_forcecoeff(t_pod_1d fb3, t_pod_1d cb3,
 {
   int totalIterations = l_nrbf3 * Ni;
   if (l_nelements==1) {
-    Kokkos::parallel_for("threebody_forcecoeff1", totalIterations, KOKKOS_LAMBDA(int idx) {
+    Kokkos::parallel_for("threebody_forcecoeff1", Kokkos::RangePolicy<DeviceType>(0,totalIterations), KOKKOS_LAMBDA(int idx) {
       int i = idx / l_nrbf3;       // Calculate j using integer division
       int m = idx % l_nrbf3;       // Calculate m using modulo operation
       for (int p = 0; p < l_nabf3; p++) {
@@ -1024,7 +1024,7 @@ void PairPODKokkos<DeviceType>::threebody_forcecoeff(t_pod_1d fb3, t_pod_1d cb3,
   }
   else {
     int N3 = Ni *  l_nabf3 * l_nrbf3;
-    Kokkos::parallel_for("threebody_forcecoeff2", totalIterations, KOKKOS_LAMBDA(int idx) {
+    Kokkos::parallel_for("threebody_forcecoeff2", Kokkos::RangePolicy<DeviceType>(0,totalIterations), KOKKOS_LAMBDA(int idx) {
       int i = idx / l_nrbf3;  // Derive the original j value
       int m = idx % l_nrbf3;  // Derive the original m value
       for (int p = 0; p < l_nabf3; p++) {
@@ -1054,7 +1054,7 @@ void PairPODKokkos<DeviceType>::fourbodydesc(t_pod_1d d4,  t_pod_1d l_sumU, t_po
     t_pod_1i l_pc4, int l_nelements, int l_nrbf3, int l_nrbf4, int l_nabf4, int l_K3, int l_Q4, int Ni)
 {
   int totalIterations = l_nrbf4 * Ni;
-  Kokkos::parallel_for("fourbodydesc", totalIterations, KOKKOS_LAMBDA(int idx) {
+  Kokkos::parallel_for("fourbodydesc", Kokkos::RangePolicy<DeviceType>(0,totalIterations), KOKKOS_LAMBDA(int idx) {
     int m = idx % l_nrbf4;
     int i = idx / l_nrbf4;
     int idxU = l_nelements * l_K3 * m + l_nelements * l_K3 * l_nrbf3 * i;
@@ -1092,7 +1092,7 @@ void PairPODKokkos<DeviceType>::fourbody_forces(t_pod_1d fij, t_pod_1d cb4, t_po
 {
   int totalIterations = l_nrbf4 * Nij;
   if (l_nelements==1) {
-    Kokkos::parallel_for("fourbody_forces1", totalIterations, KOKKOS_LAMBDA(int idx) {
+    Kokkos::parallel_for("fourbody_forces1", Kokkos::RangePolicy<DeviceType>(0,totaliterations), KOKKOS_LAMBDA(int idx) {
       int j = idx / l_nrbf4;  // Derive the original j value
       int m = idx % l_nrbf4;  // Derive the original m value
       int idxU = l_K3 * m + l_K3*l_nrbf3*l_idxi(j);
@@ -1151,7 +1151,7 @@ void PairPODKokkos<DeviceType>::fourbody_forces(t_pod_1d fij, t_pod_1d cb4, t_po
   }
   else {
     int N3 = Ni * l_nabf4 * l_nrbf4;
-    Kokkos::parallel_for("fourbody_forces2", totalIterations, KOKKOS_LAMBDA(int idx) {
+    Kokkos::parallel_for("fourbody_forces2", Kokkos::RangePolicy<DeviceType>(0,totaliterations), KOKKOS_LAMBDA(int idx) {
       int j = idx / l_nrbf4;  // Derive the original j value
       int m = idx % l_nrbf4;  // Derive the original m value
       int idxM = j + Nij * m;
@@ -1241,7 +1241,7 @@ void PairPODKokkos<DeviceType>::fourbody_forcecoeff(t_pod_1d fb4, t_pod_1d cb4,
 {
   int totalIterations = l_nrbf4 * Ni;
   if (l_nelements==1) {
-    Kokkos::parallel_for("fourbody_forcecoeff1", totalIterations, KOKKOS_LAMBDA(int idx) {
+    Kokkos::parallel_for("fourbody_forcecoeff1", Kokkos::RangePolicy<DeviceType>(0,totaliterations), KOKKOS_LAMBDA(int idx) {
       int i = idx / l_nrbf4;  // Derive the original j value
       int m = idx % l_nrbf4;  // Derive the original m value
       int idxU = l_K3 * m + l_K3*l_nrbf3*i;
@@ -1268,7 +1268,7 @@ void PairPODKokkos<DeviceType>::fourbody_forcecoeff(t_pod_1d fb4, t_pod_1d cb4,
   }
   else {
     int N3 = Ni * l_nabf4 * l_nrbf4;
-    Kokkos::parallel_for("fourbody_forcecoeff2", totalIterations, KOKKOS_LAMBDA(int idx) {
+    Kokkos::parallel_for("fourbody_forcecoeff2", Kokkos::RangePolicy<DeviceType>(0,totaliterations), KOKKOS_LAMBDA(int idx) {
       int i = idx / l_nrbf4;  // Derive the original j value
       int m = idx % l_nrbf4;  // Derive the original m value
       for (int p = 0; p < l_nabf4; p++)  {
@@ -1311,7 +1311,7 @@ void PairPODKokkos<DeviceType>::allbody_forces(t_pod_1d fij, t_pod_1d l_forcecoe
     t_pod_1i l_idxi, t_pod_1i l_tj, int l_nelements, int l_nrbf3, int l_K3, int Nij)
 {
   int totalIterations = l_nrbf3 * Nij;
-  Kokkos::parallel_for("allbody_forces", totalIterations, KOKKOS_LAMBDA(int idx) {
+  Kokkos::parallel_for("allbody_forces", Kokkos::RangePolicy<DeviceType>(0,totaliterations), KOKKOS_LAMBDA(int idx) {
     int j = idx / l_nrbf3;       // Calculate j using integer division
     int m = idx % l_nrbf3;       // Calculate m using modulo operation
     int i2 = l_tj(j) - 1;
@@ -1346,7 +1346,7 @@ template<class DeviceType>
 void PairPODKokkos<DeviceType>::crossdesc(t_pod_1d d12, t_pod_1d d1, t_pod_1d d2, t_pod_1i ind1, t_pod_1i ind2, int n12, int Ni)
 {
   int totalIterations = n12 * Ni;
-  Kokkos::parallel_for("crossdesc", totalIterations, KOKKOS_LAMBDA(int idx) {
+  Kokkos::parallel_for("crossdesc", Kokkos::RangePolicy<DeviceType>(0,totaliterations), KOKKOS_LAMBDA(int idx) {
     int n = idx % Ni;
     int i = idx / Ni;
 
@@ -1359,7 +1359,7 @@ void PairPODKokkos<DeviceType>::crossdesc_reduction(t_pod_1d cb1, t_pod_1d cb2,
         t_pod_1d d2, t_pod_1i ind1, t_pod_1i ind2, int n12, int Ni)
 {
   int totalIterations = n12 * Ni;
-  Kokkos::parallel_for("crossdesc_reduction", totalIterations, KOKKOS_LAMBDA(int idx) {
+  Kokkos::parallel_for("crossdesc_reduction", Kokkos::RangePolicy<DeviceType>(0,totaliterations), KOKKOS_LAMBDA(int idx) {
     int n = idx % Ni; // Ni
     int m = idx / Ni; // n12
     int k1 = ind1(m); // dd1
@@ -1375,7 +1375,7 @@ void PairPODKokkos<DeviceType>::crossdesc_reduction(t_pod_1d cb1, t_pod_1d cb2,
 template<class DeviceType>
 void PairPODKokkos<DeviceType>::set_array_to_zero(t_pod_1d a, int N)
 {
-  Kokkos::parallel_for("initialize_array", N, KOKKOS_LAMBDA(int i) {
+  Kokkos::parallel_for("initialize_array", Kokkos::RangePolicy<DeviceType>(0,N), KOKKOS_LAMBDA(int i) {
     a(i) = 0.0;
   });
 }
@@ -1480,7 +1480,7 @@ void PairPODKokkos<DeviceType>::blockatom_base_coefficients(t_pod_1d ei, t_pod_1
   int nDes = Mdesc;
   int nCoeff = nCoeffPerElement;
 
-  Kokkos::parallel_for("atomic_energies", Ni, KOKKOS_LAMBDA(int n) {
+  Kokkos::parallel_for("atomic_energies", Kokkos::RangePolicy<DeviceType>(0,Ni), KOKKOS_LAMBDA(int n) {
     int nc = nCoeff*(tyai[n]-1);
     ei[n] = cefs[0 + nc];
     for (int m=0; m<nDes; m++)
@@ -1488,7 +1488,7 @@ void PairPODKokkos<DeviceType>::blockatom_base_coefficients(t_pod_1d ei, t_pod_1
   });
 
   int totalIterations = Ni*nDes;
-  Kokkos::parallel_for("base_coefficients", totalIterations, KOKKOS_LAMBDA(int idx) {
+  Kokkos::parallel_for("base_coefficients", Kokkos::RangePolicy<DeviceType>(0,totaliterations), KOKKOS_LAMBDA(int idx) {
     int n = idx % Ni;
     int m = idx / Ni;
     int nc = nCoeff*(tyai[n]-1);
@@ -1516,7 +1516,7 @@ void PairPODKokkos<DeviceType>::blockatom_environment_descriptors(t_pod_1d ei, t
   int nCoeff = nCoeffPerElement;
 
   int totalIterations = Ni*nCom;
-  Kokkos::parallel_for("pca", totalIterations, KOKKOS_LAMBDA(int idx) {
+  Kokkos::parallel_for("pca", Kokkos::RangePolicy<DeviceType>(0,totaliterations), KOKKOS_LAMBDA(int idx) {
     int i = idx % Ni;
     int k = idx / Ni;
     double sum = 0.0;
@@ -1528,7 +1528,7 @@ void PairPODKokkos<DeviceType>::blockatom_environment_descriptors(t_pod_1d ei, t
   });
 
   totalIterations = Ni*nCls;
-  Kokkos::parallel_for("inverse_square_distances", totalIterations, KOKKOS_LAMBDA(int idx) {
+  Kokkos::parallel_for("inverse_square_distances", Kokkos::RangePolicy<DeviceType>(0,totaliterations), KOKKOS_LAMBDA(int idx) {
     int i = idx % Ni;
     int j = idx / Ni;
     int typei = tyai[i]-1;
@@ -1541,14 +1541,14 @@ void PairPODKokkos<DeviceType>::blockatom_environment_descriptors(t_pod_1d ei, t
     D[i + Ni*j] = 1.0 / sum;
   });
 
-  Kokkos::parallel_for("Probabilities", Ni, KOKKOS_LAMBDA(int i) {
+  Kokkos::parallel_for("Probabilities", Kokkos::RangePolicy<DeviceType>(0,Ni), KOKKOS_LAMBDA(int i) {
     double sum = 0;
     for (int j = 0; j < nCls; j++) sum += D[i + Ni*j];
     sumD[i] = sum;
     for (int j = 0; j < nCls; j++) P[i + Ni*j] = D[i + Ni*j]/sum;
   });
 
-  Kokkos::parallel_for("atomic_energies", Ni, KOKKOS_LAMBDA(int n) {
+  Kokkos::parallel_for("atomic_energies", Kokkos::RangePolicy<DeviceType>(0,Ni), KOKKOS_LAMBDA(int n) {
     int nc = nCoeff*(tyai[n]-1);
     ei[n] = cefs[0 + nc];
     for (int k = 0; k<nCls; k++)
@@ -1556,7 +1556,7 @@ void PairPODKokkos<DeviceType>::blockatom_environment_descriptors(t_pod_1d ei, t
         ei[n] += cefs[1 + m + nDes*k + nc]*B[n + Ni*m]*P[n + Ni*k];
   });
 
-  Kokkos::parallel_for("env_coefficients", totalIterations, KOKKOS_LAMBDA(int idx) {
+  Kokkos::parallel_for("env_coefficients", Kokkos::RangePolicy<DeviceType>(0,totaliterations), KOKKOS_LAMBDA(int idx) {
     int n = idx % Ni;
     int k = idx / Ni;
     int nc = nCoeff*(tyai[n]-1);
@@ -1567,7 +1567,7 @@ void PairPODKokkos<DeviceType>::blockatom_environment_descriptors(t_pod_1d ei, t
   });
 
   totalIterations = Ni*nDes;
-  Kokkos::parallel_for("base_coefficients", totalIterations, KOKKOS_LAMBDA(int idx) {
+  Kokkos::parallel_for("base_coefficients", Kokkos::RangePolicy<DeviceType>(0,totaliterations), KOKKOS_LAMBDA(int idx) {
     int n = idx % Ni;
     int m = idx / Ni;
     int nc = nCoeff*(tyai[n]-1);
@@ -1577,7 +1577,7 @@ void PairPODKokkos<DeviceType>::blockatom_environment_descriptors(t_pod_1d ei, t
     cb[n + Ni*m] = sum;
   });
 
-  Kokkos::parallel_for("base_env_coefficients", totalIterations, KOKKOS_LAMBDA(int idx) {
+  Kokkos::parallel_for("base_env_coefficients", Kokkos::RangePolicy<DeviceType>(0,totaliterations), KOKKOS_LAMBDA(int idx) {
     int i = idx % Ni;
     int m = idx / Ni;
     int typei = tyai[i]-1;
@@ -1670,7 +1670,7 @@ template<class DeviceType>
 void PairPODKokkos<DeviceType>::tallyforce(t_pod_1d l_fij, t_pod_1i l_ai, t_pod_1i l_aj, int Nij)
 {
   auto l_f = f;
-  Kokkos::parallel_for("TallyForce", Nij, KOKKOS_LAMBDA(int n) {
+  Kokkos::parallel_for("TallyForce", Kokkos::RangePolicy<DeviceType>(0,Nij), KOKKOS_LAMBDA(int n) {
     int im = l_ai(n);
     int jm = l_aj(n);
     int n3 = 3*n;
@@ -1694,7 +1694,7 @@ void PairPODKokkos<DeviceType>::tallyenergy(t_pod_1d l_ei, int istart, int Ni)
   // For global energy tally
   if (eflag_global) {
     double local_eng_vdwl = 0.0;
-    Kokkos::parallel_reduce("GlobalEnergyTally", Ni, KOKKOS_LAMBDA(int k, E_FLOAT& update) {
+    Kokkos::parallel_reduce("GlobalEnergyTally", Kokkos::RangePolicy<DeviceType>(0,Ni), KOKKOS_LAMBDA(int k, E_FLOAT& update) {
       update += l_ei(k);
     }, local_eng_vdwl);
 
@@ -1704,7 +1704,7 @@ void PairPODKokkos<DeviceType>::tallyenergy(t_pod_1d l_ei, int istart, int Ni)
 
   // For per-atom energy tally
   if (eflag_atom) {
-    Kokkos::parallel_for("PerAtomEnergyTally", Ni, KOKKOS_LAMBDA(int k) {
+    Kokkos::parallel_for("PerAtomEnergyTally", Kokkos::RangePolicy<DeviceType>(0,Ni), KOKKOS_LAMBDA(int k) {
       l_eatom(istart + k) += l_ei(k);
     });
   }
@@ -1718,7 +1718,7 @@ void PairPODKokkos<DeviceType>::tallystress(t_pod_1d l_fij, t_pod_1d l_rij, t_po
   if (vflag_global) {
     for (int j=0; j<3; j++) {
       F_FLOAT sum = 0.0;
-      Kokkos::parallel_reduce("GlobalStressTally", Nij, KOKKOS_LAMBDA(int k, F_FLOAT& update) {
+      Kokkos::parallel_reduce("GlobalStressTally", Kokkos::RangePolicy<DeviceType>(0,Nij), KOKKOS_LAMBDA(int k, F_FLOAT& update) {
         int k3 = 3*k;
         update += l_rij(j + k3) * l_fij(j + k3);
       }, sum);
@@ -1726,21 +1726,21 @@ void PairPODKokkos<DeviceType>::tallystress(t_pod_1d l_fij, t_pod_1d l_rij, t_po
     }
 
     F_FLOAT sum = 0.0;
-    Kokkos::parallel_reduce("GlobalStressTally", Nij, KOKKOS_LAMBDA(int k, F_FLOAT& update) {
+    Kokkos::parallel_reduce("GlobalStressTally", Kokkos::RangePolicy<DeviceType>(0,Nij), KOKKOS_LAMBDA(int k, F_FLOAT& update) {
       int k3 = 3*k;
       update += l_rij(k3) * l_fij(1 + k3);
     }, sum);
     virial[3] -= sum;
 
     sum = 0.0;
-    Kokkos::parallel_reduce("GlobalStressTally", Nij, KOKKOS_LAMBDA(int k, F_FLOAT& update) {
+    Kokkos::parallel_reduce("GlobalStressTally", Kokkos::RangePolicy<DeviceType>(0,Nij), KOKKOS_LAMBDA(int k, F_FLOAT& update) {
       int k3 = 3*k;
       update += l_rij(k3) * l_fij(2 + k3);
     }, sum);
     virial[4] -= sum;
 
     sum = 0.0;
-    Kokkos::parallel_reduce("GlobalStressTally", Nij, KOKKOS_LAMBDA(int k, F_FLOAT& update) {
+    Kokkos::parallel_reduce("GlobalStressTally", Kokkos::RangePolicy<DeviceType>(0,Nij), KOKKOS_LAMBDA(int k, F_FLOAT& update) {
       int k3 = 3*k;
       update += l_rij(1+k3) * l_fij(2+k3);
     }, sum);
@@ -1748,7 +1748,7 @@ void PairPODKokkos<DeviceType>::tallystress(t_pod_1d l_fij, t_pod_1d l_rij, t_po
   }
 
   if (vflag_atom) {
-    Kokkos::parallel_for("PerAtomStressTally", Nij, KOKKOS_LAMBDA(int k) {
+    Kokkos::parallel_for("PerAtomStressTally", Kokkos::RangePolicy<DeviceType>(0,Nij), KOKKOS_LAMBDA(int k) {
       int i = l_ai(k);
       int j = l_aj(k);
       int k3 = 3*k;
diff --git a/src/Purge.list b/src/Purge.list
index 7098d39e3a..2b949d694d 100644
--- a/src/Purge.list
+++ b/src/Purge.list
@@ -53,6 +53,8 @@ lmpinstalledpkgs.h
 lmpgitversion.h
 mliap_model_python_couple.cpp
 mliap_model_python_couple.h
+# removed in Dec 2024
+group_kokkos.cpp
 # renamed in September 2024
 group_ndx.cpp
 group_ndx.h
diff --git a/src/accelerator_kokkos.h b/src/accelerator_kokkos.h
index dec52b2363..2ab0ea01d5 100644
--- a/src/accelerator_kokkos.h
+++ b/src/accelerator_kokkos.h
@@ -23,6 +23,7 @@
 #include "comm_kokkos.h"          // IWYU pragma: export
 #include "comm_tiled_kokkos.h"    // IWYU pragma: export
 #include "domain_kokkos.h"        // IWYU pragma: export
+#include "group_kokkos.h"         // IWYU pragma: export
 #include "kokkos.h"               // IWYU pragma: export
 #include "memory_kokkos.h"        // IWYU pragma: export
 #include "modify_kokkos.h"        // IWYU pragma: export
@@ -39,6 +40,7 @@
 #include "comm_brick.h"
 #include "comm_tiled.h"
 #include "domain.h"
+#include "group.h"
 #include "memory.h"
 #include "modify.h"
 #include "neighbor.h"
@@ -86,6 +88,11 @@ class DomainKokkos : public Domain {
   DomainKokkos(class LAMMPS *lmp) : Domain(lmp) {}
 };
 
+class GroupKokkos : public Group {
+ public:
+  GroupKokkos(class LAMMPS *lmp) : Group(lmp) {}
+};
+
 class NeighborKokkos : public Neighbor {
  public:
   NeighborKokkos(class LAMMPS *lmp) : Neighbor(lmp) {}
diff --git a/src/lammps.cpp b/src/lammps.cpp
index 47540cc66c..ffb889ebef 100644
--- a/src/lammps.cpp
+++ b/src/lammps.cpp
@@ -872,7 +872,9 @@ void LAMMPS::create()
   else
     atom->create_avec("atomic",0,nullptr,1);
 
-  group = new Group(this);
+  if (kokkos) group = new GroupKokkos(this);
+  else group = new Group(this);
+
   force = new Force(this);    // must be after group, to create temperature
 
   if (kokkos) modify = new ModifyKokkos(this);

From c2b6ce57862175204b021894bbc436f67bf2b868 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 4 Dec 2024 18:02:44 -0500
Subject: [PATCH 393/488] remove src/KOKKOS/group_kokkos.cpp

---
 cmake/Modules/Packages/KOKKOS.cmake |   1 -
 src/KOKKOS/group_kokkos.cpp         | 363 ----------------------------
 2 files changed, 364 deletions(-)
 delete mode 100644 src/KOKKOS/group_kokkos.cpp

diff --git a/cmake/Modules/Packages/KOKKOS.cmake b/cmake/Modules/Packages/KOKKOS.cmake
index ddd2daefcd..adb3abab6b 100644
--- a/cmake/Modules/Packages/KOKKOS.cmake
+++ b/cmake/Modules/Packages/KOKKOS.cmake
@@ -130,7 +130,6 @@ set(KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/kokkos.cpp
                        ${KOKKOS_PKG_SOURCES_DIR}/atom_vec_kokkos.cpp
                        ${KOKKOS_PKG_SOURCES_DIR}/comm_kokkos.cpp
                        ${KOKKOS_PKG_SOURCES_DIR}/comm_tiled_kokkos.cpp
-                       ${KOKKOS_PKG_SOURCES_DIR}/group_kokkos.cpp
                        ${KOKKOS_PKG_SOURCES_DIR}/min_kokkos.cpp
                        ${KOKKOS_PKG_SOURCES_DIR}/min_linesearch_kokkos.cpp
                        ${KOKKOS_PKG_SOURCES_DIR}/neighbor_kokkos.cpp
diff --git a/src/KOKKOS/group_kokkos.cpp b/src/KOKKOS/group_kokkos.cpp
deleted file mode 100644
index b2de2e6a64..0000000000
--- a/src/KOKKOS/group_kokkos.cpp
+++ /dev/null
@@ -1,363 +0,0 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-/* ----------------------------------------------------------------------
-   Contributing author: Mitch Murphy (alphataubio at gmail)
-------------------------------------------------------------------------- */
-
-#include "group_kokkos.h"
-
-#include "atom_kokkos.h"
-#include "atom_masks.h"
-#include "domain_kokkos.h"
-#include "kokkos_few.h"
-
-using namespace LAMMPS_NS;
-
-/* ---------------------------------------------------------------------- */
-
-template<class DeviceType>
-GroupKokkos<DeviceType>::GroupKokkos(LAMMPS *lmp) : Group(lmp)
-{
-  atomKK = (AtomKokkos *)atom;
-  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
-}
-
-// ----------------------------------------------------------------------
-// computations on a group of atoms
-// ----------------------------------------------------------------------
-
-/* ----------------------------------------------------------------------
-   compute the total mass of group of atoms
-   use either per-type mass or per-atom rmass
-------------------------------------------------------------------------- */
-
-template<class DeviceType>
-double GroupKokkos<DeviceType>::mass(int igroup)
-{
-  int groupbit = bitmask[igroup];
-  auto d_mask = atomKK->k_mask.template view<DeviceType>();
-  double one = 0.0;
-
-  if (atomKK->rmass) {
-
-    auto d_rmass = atomKK->k_rmass.template view<DeviceType>();
-    atomKK->sync(execution_space,MASK_MASK|RMASS_MASK);
-
-    Kokkos::parallel_reduce(atom->nlocal, KOKKOS_LAMBDA(const int i, double &l_one) {
-      if (d_mask(i) & groupbit) l_one += d_rmass(i);
-    }, one);
-
-  } else {
-
-    auto d_mass = atomKK->k_mass.template view<DeviceType>();
-    auto d_type = atomKK->k_type.template view<DeviceType>();
-    atomKK->sync(execution_space,MASK_MASK|TYPE_MASK);
-    atomKK->k_mass.template sync<DeviceType>();
-
-    Kokkos::parallel_reduce(atom->nlocal, KOKKOS_LAMBDA(const int i, double &l_one) {
-      if (d_mask(i) & groupbit) l_one += d_mass(d_type(i));
-    }, one);
-
-  }
-
-  double all;
-  MPI_Allreduce(&one, &all, 1, MPI_DOUBLE, MPI_SUM, world);
-  return all;
-}
-
-/* ----------------------------------------------------------------------
-   compute the center-of-mass coords of group of atoms
-   masstotal = total mass
-   return center-of-mass coords in cm[]
-   must unwrap atoms to compute center-of-mass correctly
-------------------------------------------------------------------------- */
-
-template<class DeviceType>
-void GroupKokkos<DeviceType>::xcm(int igroup, double masstotal, double *xcm)
-{
-  int groupbit = bitmask[igroup];
-  auto d_x = atomKK->k_x.template view<DeviceType>();
-  auto d_mask = atomKK->k_mask.template view<DeviceType>();
-  auto d_image = atomKK->k_image.template view<DeviceType>();
-  auto l_prd = Few<double, 3>(domain->prd);
-  auto l_h = Few<double, 6>(domain->h);
-  auto l_triclinic = domain->triclinic;
-  double cmone[3] = {0.0, 0.0, 0.0};
-
-  if (atomKK->rmass) {
-
-    auto d_rmass = atomKK->k_rmass.template view<DeviceType>();
-    atomKK->sync(execution_space,X_MASK|MASK_MASK|IMAGE_MASK|RMASS_MASK);
-
-    Kokkos::parallel_reduce(atom->nlocal, KOKKOS_LAMBDA(const int i, double &l_cmx, double &l_cmy, double &l_cmz) {
-      if (d_mask(i) & groupbit) {
-        double massone = d_rmass(i);
-        Few<double,3> x_i;
-        x_i[0] = d_x(i,0);
-        x_i[1] = d_x(i,1);
-        x_i[2] = d_x(i,2);
-        auto unwrapKK = DomainKokkos::unmap(l_prd,l_h,l_triclinic,x_i,d_image(i));
-        l_cmx += unwrapKK[0] * massone;
-        l_cmy += unwrapKK[1] * massone;
-        l_cmz += unwrapKK[2] * massone;
-      }
-    }, cmone[0], cmone[1], cmone[2]);
-
-  } else {
-
-    auto d_mass = atomKK->k_mass.template view<DeviceType>();
-    auto d_type = atomKK->k_type.template view<DeviceType>();
-    atomKK->sync(execution_space,X_MASK|MASK_MASK|IMAGE_MASK|TYPE_MASK);
-    atomKK->k_mass.template sync<DeviceType>();
-
-    Kokkos::parallel_reduce(atom->nlocal, KOKKOS_LAMBDA(const int i, double &l_cmx, double &l_cmy, double &l_cmz) {
-      if (d_mask(i) & groupbit) {
-        double massone = d_mass(d_type(i));
-        Few<double,3> x_i;
-        x_i[0] = d_x(i,0);
-        x_i[1] = d_x(i,1);
-        x_i[2] = d_x(i,2);
-        auto unwrapKK = DomainKokkos::unmap(l_prd,l_h,l_triclinic,x_i,d_image(i));
-        l_cmx += unwrapKK[0] * massone;
-        l_cmy += unwrapKK[1] * massone;
-        l_cmz += unwrapKK[2] * massone;
-      }
-    }, cmone[0], cmone[1], cmone[2]);
-
-  }
-
-  MPI_Allreduce(cmone, xcm, 3, MPI_DOUBLE, MPI_SUM, world);
-  if (masstotal > 0.0) {
-    xcm[0] /= masstotal;
-    xcm[1] /= masstotal;
-    xcm[2] /= masstotal;
-  }
-}
-
-/* ----------------------------------------------------------------------
-   compute the center-of-mass velocity of group of atoms
-   masstotal = total mass
-   return center-of-mass velocity in vcm[]
-------------------------------------------------------------------------- */
-
-template<class DeviceType>
-void GroupKokkos<DeviceType>::vcm(int igroup, double masstotal, double *vcm)
-{
-  int groupbit = bitmask[igroup];
-  auto d_v = atomKK->k_v.template view<DeviceType>();
-  auto d_mask = atomKK->k_mask.template view<DeviceType>();
-  auto d_image = atomKK->k_image.template view<DeviceType>();
-  double p[3] = {0.0, 0.0, 0.0};
-
-  if (atomKK->rmass) {
-
-    auto d_rmass = atomKK->k_rmass.template view<DeviceType>();
-    atomKK->sync(execution_space,V_MASK|MASK_MASK|IMAGE_MASK|RMASS_MASK);
-
-    Kokkos::parallel_reduce(atom->nlocal, KOKKOS_LAMBDA(const int i, double &l_px, double &l_py, double &l_pz) {
-      if (d_mask(i) & groupbit) {
-        double massone = d_rmass(i);
-        l_px += d_v(i,0) * massone;
-        l_py += d_v(i,1) * massone;
-        l_pz += d_v(i,2) * massone;
-      }
-    }, p[0], p[1], p[2]);
-
-  } else {
-
-    auto d_mass = atomKK->k_mass.template view<DeviceType>();
-    auto d_type = atomKK->k_type.template view<DeviceType>();
-    atomKK->sync(execution_space,V_MASK|MASK_MASK|IMAGE_MASK|TYPE_MASK);
-    atomKK->k_mass.template sync<DeviceType>();
-
-    Kokkos::parallel_reduce(atom->nlocal, KOKKOS_LAMBDA(const int i, double &l_px, double &l_py, double &l_pz) {
-      if (d_mask(i) & groupbit) {
-        double massone = d_mass(d_type(i));
-        l_px += d_v(i,0) * massone;
-        l_py += d_v(i,1) * massone;
-        l_pz += d_v(i,2) * massone;
-      }
-    }, p[0], p[1], p[2]);
-
-  }
-
-  MPI_Allreduce(p, vcm, 3, MPI_DOUBLE, MPI_SUM, world);
-  if (masstotal > 0.0) {
-    vcm[0] /= masstotal;
-    vcm[1] /= masstotal;
-    vcm[2] /= masstotal;
-  }
-}
-
-/* ----------------------------------------------------------------------
-   compute the angular momentum L (lmom) of group
-   around center-of-mass cm
-   must unwrap atoms to compute L correctly
-------------------------------------------------------------------------- */
-
-template<class DeviceType>
-void GroupKokkos<DeviceType>::angmom(int igroup, double *xcm, double *lmom)
-{
-  int groupbit = bitmask[igroup];
-  auto d_x = atomKK->k_x.template view<DeviceType>();
-  auto d_v = atomKK->k_v.template view<DeviceType>();
-  auto d_mask = atomKK->k_mask.template view<DeviceType>();
-  auto d_image = atomKK->k_image.template view<DeviceType>();
-  auto l_prd = Few<double, 3>(domain->prd);
-  auto l_h = Few<double, 6>(domain->h);
-  auto l_triclinic = domain->triclinic;
-  auto l_xcm0 = xcm[0];
-  auto l_xcm1 = xcm[1];
-  auto l_xcm2 = xcm[2];
-  double p[3] = {0.0, 0.0, 0.0};
-
-  if (atomKK->rmass) {
-
-    auto d_rmass = atomKK->k_rmass.template view<DeviceType>();
-    atomKK->sync(execution_space,X_MASK|V_MASK|MASK_MASK|IMAGE_MASK|RMASS_MASK);
-
-    Kokkos::parallel_reduce(atom->nlocal, KOKKOS_LAMBDA(const int i, double &l_px, double &l_py, double &l_pz) {
-      if (d_mask(i) & groupbit) {
-        double massone = d_rmass(i);
-        Few<double,3> x_i;
-        x_i[0] = d_x(i,0);
-        x_i[1] = d_x(i,1);
-        x_i[2] = d_x(i,2);
-        auto unwrapKK = DomainKokkos::unmap(l_prd,l_h,l_triclinic,x_i,d_image(i));
-        double dx = unwrapKK[0] - l_xcm0;
-        double dy = unwrapKK[1] - l_xcm1;
-        double dz = unwrapKK[2] - l_xcm2;
-        l_px += massone * (dy * d_v(i,2) - dz * d_v(i,1));
-        l_py += massone * (dz * d_v(i,0) - dx * d_v(i,2));
-        l_pz += massone * (dx * d_v(i,1) - dy * d_v(i,0));
-      }
-    }, p[0], p[1], p[2]);
-
-  } else {
-
-    auto d_mass = atomKK->k_mass.template view<DeviceType>();
-    auto d_type = atomKK->k_type.template view<DeviceType>();
-    atomKK->sync(execution_space,X_MASK|V_MASK|MASK_MASK|IMAGE_MASK|TYPE_MASK);
-    atomKK->k_mass.template sync<DeviceType>();
-
-    Kokkos::parallel_reduce(atom->nlocal, KOKKOS_LAMBDA(const int i, double &l_px, double &l_py, double &l_pz) {
-      if (d_mask(i) & groupbit) {
-        double massone = d_mass(d_type(i));
-        Few<double,3> x_i;
-        x_i[0] = d_x(i,0);
-        x_i[1] = d_x(i,1);
-        x_i[2] = d_x(i,2);
-        auto unwrapKK = DomainKokkos::unmap(l_prd,l_h,l_triclinic,x_i,d_image(i));
-        double dx = unwrapKK[0] - l_xcm0;
-        double dy = unwrapKK[1] - l_xcm1;
-        double dz = unwrapKK[2] - l_xcm2;
-        l_px += massone * (dy * d_v(i,2) - dz * d_v(i,1));
-        l_py += massone * (dz * d_v(i,0) - dx * d_v(i,2));
-        l_pz += massone * (dx * d_v(i,1) - dy * d_v(i,0));
-      }
-    }, p[0], p[1], p[2]);
-
-  }
-  MPI_Allreduce(p, lmom, 3, MPI_DOUBLE, MPI_SUM, world);
-}
-
-/* ----------------------------------------------------------------------
-   compute moment of inertia tensor around center-of-mass xcm of group
-   must unwrap atoms to compute itensor correctly
-------------------------------------------------------------------------- */
-
-template<class DeviceType>
-void GroupKokkos<DeviceType>::inertia(int igroup, double *xcm, double itensor[3][3])
-{
-  int groupbit = bitmask[igroup];
-  auto d_x = atomKK->k_x.template view<DeviceType>();
-  auto d_mask = atomKK->k_mask.template view<DeviceType>();
-  auto d_image = atomKK->k_image.template view<DeviceType>();
-  auto l_prd = Few<double, 3>(domain->prd);
-  auto l_h = Few<double, 6>(domain->h);
-  auto l_triclinic = domain->triclinic;
-  auto l_xcm0 = xcm[0];
-  auto l_xcm1 = xcm[1];
-  auto l_xcm2 = xcm[2];
-
-  double ione[3][3];
-  for (int i = 0; i < 3; i++)
-    for (int j = 0; j < 3; j++) ione[i][j] = 0.0;
-
-  if (atomKK->rmass) {
-
-    auto d_rmass = atomKK->k_rmass.template view<DeviceType>();
-    atomKK->sync(execution_space,X_MASK|MASK_MASK|IMAGE_MASK|RMASS_MASK);
-
-    Kokkos::parallel_reduce(atom->nlocal, KOKKOS_LAMBDA(const int i, double &l_i00, double &l_i11, double &l_i22, double &l_i01, double &l_i12, double &l_i02) {
-      if (d_mask(i) & groupbit) {
-        double massone = d_rmass(i);
-        Few<double,3> x_i;
-        x_i[0] = d_x(i,0);
-        x_i[1] = d_x(i,1);
-        x_i[2] = d_x(i,2);
-        auto unwrapKK = DomainKokkos::unmap(l_prd,l_h,l_triclinic,x_i,d_image(i));
-        double dx = unwrapKK[0] - l_xcm0;
-        double dy = unwrapKK[1] - l_xcm1;
-        double dz = unwrapKK[2] - l_xcm2;
-        l_i00 += massone * (dy * dy + dz * dz);
-        l_i11 += massone * (dx * dx + dz * dz);
-        l_i22 += massone * (dx * dx + dy * dy);
-        l_i01 -= massone * dx * dy;
-        l_i12 -= massone * dy * dz;
-        l_i02 -= massone * dx * dz;
-      }
-    }, ione[0][0], ione[1][1], ione[2][2], ione[0][1], ione[1][2], ione[0][2]);
-
-  } else {
-
-    auto d_mass = atomKK->k_mass.template view<DeviceType>();
-    auto d_type = atomKK->k_type.template view<DeviceType>();
-    atomKK->sync(execution_space,X_MASK|MASK_MASK|IMAGE_MASK|TYPE_MASK);
-    atomKK->k_mass.template sync<DeviceType>();
-
-    Kokkos::parallel_reduce(atom->nlocal, KOKKOS_LAMBDA(const int i, double &l_i00, double &l_i11, double &l_i22, double &l_i01, double &l_i12, double &l_i02) {
-      if (d_mask(i) & groupbit) {
-        double massone = d_mass(d_type(i));
-        Few<double,3> x_i;
-        x_i[0] = d_x(i,0);
-        x_i[1] = d_x(i,1);
-        x_i[2] = d_x(i,2);
-        auto unwrapKK = DomainKokkos::unmap(l_prd,l_h,l_triclinic,x_i,d_image(i));
-        double dx = unwrapKK[0] - l_xcm0;
-        double dy = unwrapKK[1] - l_xcm1;
-        double dz = unwrapKK[2] - l_xcm2;
-        l_i00 += massone * (dy * dy + dz * dz);
-        l_i11 += massone * (dx * dx + dz * dz);
-        l_i22 += massone * (dx * dx + dy * dy);
-        l_i01 -= massone * dx * dy;
-        l_i12 -= massone * dy * dz;
-        l_i02 -= massone * dx * dz;
-      }
-    }, ione[0][0], ione[1][1], ione[2][2], ione[0][1], ione[1][2], ione[0][2]);
-
-  }
-
-  ione[1][0] = ione[0][1];
-  ione[2][1] = ione[1][2];
-  ione[2][0] = ione[0][2];
-  MPI_Allreduce(&ione[0][0], &itensor[0][0], 9, MPI_DOUBLE, MPI_SUM, world);
-}
-
-namespace LAMMPS_NS {
-template class GroupKokkos<LMPDeviceType>;
-#ifdef LMP_KOKKOS_GPU
-template class GroupKokkos<LMPHostType>;
-#endif
-}

From 2185ffa4280072a3325b9795c92fe89632501f38 Mon Sep 17 00:00:00 2001
From: Lenz Fiedler <l.fiedler@hzdr.de>
Date: Thu, 5 Dec 2024 16:43:18 +0100
Subject: [PATCH 394/488] Renamed files to be more consistent with other
 examples

---
 examples/snap/{in.grid.gaussian => in.gaussian.grid}  | 0
 examples/snap/{in.grid.snap => in.snap.grid}          | 0
 examples/snap/{in.grid.tri => in.snap.grid.triclinic} | 0
 3 files changed, 0 insertions(+), 0 deletions(-)
 rename examples/snap/{in.grid.gaussian => in.gaussian.grid} (100%)
 rename examples/snap/{in.grid.snap => in.snap.grid} (100%)
 rename examples/snap/{in.grid.tri => in.snap.grid.triclinic} (100%)

diff --git a/examples/snap/in.grid.gaussian b/examples/snap/in.gaussian.grid
similarity index 100%
rename from examples/snap/in.grid.gaussian
rename to examples/snap/in.gaussian.grid
diff --git a/examples/snap/in.grid.snap b/examples/snap/in.snap.grid
similarity index 100%
rename from examples/snap/in.grid.snap
rename to examples/snap/in.snap.grid
diff --git a/examples/snap/in.grid.tri b/examples/snap/in.snap.grid.triclinic
similarity index 100%
rename from examples/snap/in.grid.tri
rename to examples/snap/in.snap.grid.triclinic

From 30d39c8fb311565613c976583449d12674b19b11 Mon Sep 17 00:00:00 2001
From: Lenz Fiedler <l.fiedler@hzdr.de>
Date: Fri, 6 Dec 2024 09:37:09 +0100
Subject: [PATCH 395/488] Fixed formatting issues

---
 .../compute_gaussian_grid_local_kokkos.cpp    | 17 ++++------
 .../compute_gaussian_grid_local_kokkos.h      |  4 +--
 src/KOKKOS/compute_sna_grid_kokkos_impl.h     | 34 +++++++++----------
 src/KOKKOS/compute_sna_grid_local_kokkos.h    |  4 +--
 .../compute_sna_grid_local_kokkos_impl.h      | 34 +++++++++----------
 src/ML-SNAP/compute_gaussian_grid_local.cpp   |  8 ++---
 src/ML-SNAP/compute_gaussian_grid_local.h     |  2 +-
 7 files changed, 48 insertions(+), 55 deletions(-)

diff --git a/src/KOKKOS/compute_gaussian_grid_local_kokkos.cpp b/src/KOKKOS/compute_gaussian_grid_local_kokkos.cpp
index 6913fd284b..99380e0d63 100644
--- a/src/KOKKOS/compute_gaussian_grid_local_kokkos.cpp
+++ b/src/KOKKOS/compute_gaussian_grid_local_kokkos.cpp
@@ -183,16 +183,15 @@ void ComputeGaussianGridLocalKokkos<DeviceType>::compute_local()
   // max_neighs is defined here - think of more elaborate methods.
   max_neighs = 100;
 
-  // Pair snap/kk uses grow_ij with some max number of neighs but compute sna/grid uses total 
+  // Pair snap/kk uses grow_ij with some max number of neighs but compute sna/grid uses total
   // number of atoms.
-
   ntotal = atomKK->nlocal + atomKK->nghost;
   // Allocate view for number of neighbors per grid point
   MemKK::realloc_kokkos(d_ninside,"ComputeSNAGridKokkos:ninside",total_range);
 
-  // "chunksize" variable is default 32768 in compute_sna_grid.cpp, and set by user 
+  // "chunksize" variable is default 32768 in compute_sna_grid.cpp, and set by user
   // `total_range` is the number of grid points which may be larger than chunk size.
-  //printf(">>> total_range: %d\n", total_range);
+  // printf(">>> total_range: %d\n", total_range);
   chunksize = 32768; // 100*32768
   chunk_size = MIN(chunksize, total_range);
   chunk_offset = 0;
@@ -212,8 +211,8 @@ void ComputeGaussianGridLocalKokkos<DeviceType>::compute_local()
     h1 = domain->h[1];
     h2 = domain->h[2];
     h3 = domain->h[3];
-    h4 = domain->h[4];   
-    h5 = domain->h[5];   
+    h4 = domain->h[4];
+    h5 = domain->h[5];
     lo0 = domain->boxlo[0];
     lo1 = domain->boxlo[1];
     lo2 = domain->boxlo[2];
@@ -332,7 +331,6 @@ void ComputeGaussianGridLocalKokkos<DeviceType>::operator() (TagComputeGaussianG
 
   // currently, all grid points are type 1
   // not clear what a better choice would be
-  
   const int itype = 1;
   int ielem = 0;
   ielem = d_map[itype];
@@ -340,10 +338,8 @@ void ComputeGaussianGridLocalKokkos<DeviceType>::operator() (TagComputeGaussianG
 
   // Compute the number of neighbors, store rsq
   int ninside = 0;
-  
 
   // Looping over ntotal for now.
-  
   for (int j = 0; j < ntotal; j++){
     const F_FLOAT dx = x(j,0) - xtmp;
     const F_FLOAT dy = x(j,1) - ytmp;
@@ -359,7 +355,6 @@ void ComputeGaussianGridLocalKokkos<DeviceType>::operator() (TagComputeGaussianG
   }
 
   //printf("%f\n", d_alocal(igrid, 6));
-  
 }
 
 /* ----------------------------------------------------------------------
@@ -382,4 +377,4 @@ template class ComputeGaussianGridLocalKokkos<LMPDeviceType>;
 #ifdef LMP_KOKKOS_GPU
 template class ComputeGaussianGridLocalKokkos<LMPHostType>;
 #endif
-}
\ No newline at end of file
+}
diff --git a/src/KOKKOS/compute_gaussian_grid_local_kokkos.h b/src/KOKKOS/compute_gaussian_grid_local_kokkos.h
index db3e87a7e9..deb5eaa8cb 100644
--- a/src/KOKKOS/compute_gaussian_grid_local_kokkos.h
+++ b/src/KOKKOS/compute_gaussian_grid_local_kokkos.h
@@ -93,8 +93,8 @@ template <class DeviceType> class ComputeGaussianGridLocalKokkos : public Comput
   int host_flag;
   int total_range; // total number of loop iterations in grid
   int xlen, ylen, zlen;
-  int chunksize; 
-  int ntotal; 
+  int chunksize;
+  int ntotal;
 
   typename AT::t_x_array_randomread x;
   typename AT::t_int_1d_randomread type;
diff --git a/src/KOKKOS/compute_sna_grid_kokkos_impl.h b/src/KOKKOS/compute_sna_grid_kokkos_impl.h
index 81f3173a7d..2101d5968b 100644
--- a/src/KOKKOS/compute_sna_grid_kokkos_impl.h
+++ b/src/KOKKOS/compute_sna_grid_kokkos_impl.h
@@ -104,7 +104,7 @@ ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::ComputeSNAGridKokkos
   }
 
   // In pair snap some things like `map` get allocated regardless of chem flag.
-  if (chemflag){ 
+  if (chemflag){
     for (int i = 1; i <= atom->ntypes; i++) {
       h_map(i) = map[i];
     }
@@ -168,7 +168,7 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::setup()
 
   ComputeGrid::set_grid_global();
   ComputeGrid::set_grid_local();
-  
+
   // allocate arrays
   memoryKK->create_kokkos(k_gridall, gridall, size_array_rows, size_array_cols, "grid:gridall");
 
@@ -206,14 +206,14 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::compute_array()
   // max_neighs is defined here - think of more elaborate methods.
   max_neighs = 100;
 
-  // Pair snap/kk uses grow_ij with some max number of neighs but compute sna/grid uses total 
+  // Pair snap/kk uses grow_ij with some max number of neighs but compute sna/grid uses total
   // number of atoms.
 
   ntotal = atomKK->nlocal + atomKK->nghost;
   // Allocate view for number of neighbors per grid point
   MemKK::realloc_kokkos(d_ninside,"ComputeSNAGridKokkos:ninside",total_range);
 
-  // "chunksize" variable is default 32768 in compute_sna_grid.cpp, and set by user 
+  // "chunksize" variable is default 32768 in compute_sna_grid.cpp, and set by user
   // `total_range` is the number of grid points which may be larger than chunk size.
   //printf(">>> total_range: %d\n", total_range);
   chunk_size = MIN(chunksize, total_range);
@@ -222,7 +222,7 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::compute_array()
   snaKK.grow_rij(chunk_size, max_neighs);
 
   //chunk_size = total_range;
- 
+
   // Pre-compute ceil(chunk_size / vector_length) for code cleanliness
   const int chunk_size_div = (chunk_size + vector_length - 1) / vector_length;
 
@@ -236,8 +236,8 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::compute_array()
     h1 = domain->h[1];
     h2 = domain->h[2];
     h3 = domain->h[3];
-    h4 = domain->h[4];   
-    h5 = domain->h[5];   
+    h4 = domain->h[4];
+    h5 = domain->h[5];
     lo0 = domain->boxlo[0];
     lo1 = domain->boxlo[1];
     lo2 = domain->boxlo[2];
@@ -250,11 +250,11 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::compute_array()
 
     //printf(">>> chunk_offset: %d\n", chunk_offset);
 
-    //ComputeNeigh 
+    //ComputeNeigh
     {
       int scratch_size = scratch_size_helper<int>(team_size_compute_neigh * max_neighs); //ntotal);
 
-      SnapAoSoATeamPolicy<DeviceType, team_size_compute_neigh, TagCSNAGridComputeNeigh> 
+      SnapAoSoATeamPolicy<DeviceType, team_size_compute_neigh, TagCSNAGridComputeNeigh>
         policy_neigh(chunk_size, team_size_compute_neigh, vector_length);
       policy_neigh = policy_neigh.set_scratch_size(0, Kokkos::PerTeam(scratch_size));
       Kokkos::parallel_for("ComputeNeigh",policy_neigh,*this);
@@ -375,9 +375,9 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
   // This function follows similar procedure as ComputeNeigh of PairSNAPKokkos.
   // Main difference is that we don't use the neighbor class or neighbor variables here.
   // This is because the grid points are not atoms and therefore do not get assigned
-  // neighbors in LAMMPS. 
-  // TODO: If we did make a neighborlist for each grid point, we could use current 
-  //       routines and avoid having to loop over all atoms (which limits us to 
+  // neighbors in LAMMPS.
+  // TODO: If we did make a neighborlist for each grid point, we could use current
+  //       routines and avoid having to loop over all atoms (which limits us to
   //       natoms = max team size).
 
   SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
@@ -468,7 +468,7 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
 
   // Compute the number of neighbors, store rsq
   int ninside = 0;
-  
+
   // Looping over ntotal for now.
   for (int j = 0; j < ntotal; j++){
     const F_FLOAT dx = x(j,0) - xtmp;
@@ -480,12 +480,12 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
     // don't include atoms that share location with grid point
     if (rsq >= rnd_cutsq(itype,jtype) || rsq < 1e-20) {
       jtype = -1; // use -1 to signal it's outside the radius
-    } 
+    }
 
     if (jtype >= 0)
       ninside++;
 
-  } 
+  }
 
   /*
   Kokkos::parallel_reduce(Kokkos::ThreadVectorRange(team,ntotal),
@@ -500,7 +500,7 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
     // don't include atoms that share location with grid point
     if (rsq >= rnd_cutsq(itype,jtype) || rsq < 1e-20) {
       jtype = -1; // use -1 to signal it's outside the radius
-    } 
+    }
 
     type_cache[j] = jtype;
 
@@ -510,7 +510,7 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
   }, ninside);
   */
 
-  d_ninside(ii) = ninside; 
+  d_ninside(ii) = ninside;
 
   // TODO: Adjust for multi-element, currently we set jelem = 0 regardless of type.
   int offset = 0;
diff --git a/src/KOKKOS/compute_sna_grid_local_kokkos.h b/src/KOKKOS/compute_sna_grid_local_kokkos.h
index d11d2e1623..9073b921c1 100644
--- a/src/KOKKOS/compute_sna_grid_local_kokkos.h
+++ b/src/KOKKOS/compute_sna_grid_local_kokkos.h
@@ -240,7 +240,7 @@ class ComputeSNAGridLocalKokkos : public ComputeSNAGridLocal {
 
   typename AT::t_x_array_randomread x;
   typename AT::t_int_1d_randomread type;
-  
+
   DAT::tdual_float_2d k_alocal;
   typename AT::t_float_2d d_alocal;
 
@@ -313,4 +313,4 @@ class ComputeSNAGridLocalKokkosHost : public ComputeSNAGridLocalKokkos<DeviceTyp
 }
 
 #endif
-#endif
\ No newline at end of file
+#endif
diff --git a/src/KOKKOS/compute_sna_grid_local_kokkos_impl.h b/src/KOKKOS/compute_sna_grid_local_kokkos_impl.h
index 73a9df39ac..8f6958904b 100644
--- a/src/KOKKOS/compute_sna_grid_local_kokkos_impl.h
+++ b/src/KOKKOS/compute_sna_grid_local_kokkos_impl.h
@@ -104,7 +104,7 @@ ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::ComputeSNAGridL
   }
 
   // In pair snap some things like `map` get allocated regardless of chem flag.
-  if (chemflag){ 
+  if (chemflag){
     for (int i = 1; i <= atom->ntypes; i++) {
       h_map(i) = map[i];
     }
@@ -171,7 +171,7 @@ void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::setup()
   //ComputeGrid::set_grid_local();
   //ComputeSNAGridLocal::setup();
   ComputeGridLocal::setup();
-  
+
   // allocate arrays
   //memoryKK->create_kokkos(k_gridall, gridall, size_array_rows, size_array_cols, "grid:gridall");
   memoryKK->create_kokkos(k_alocal, alocal, size_local_rows, size_local_cols, "grid:alocal");
@@ -215,7 +215,7 @@ void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::compute_lo
   // max_neighs is defined here - think of more elaborate methods.
   max_neighs = 100;
 
-  // Pair snap/kk uses grow_ij with some max number of neighs but compute sna/grid uses total 
+  // Pair snap/kk uses grow_ij with some max number of neighs but compute sna/grid uses total
   // number of atoms.
 
   ntotal = atomKK->nlocal + atomKK->nghost;
@@ -223,7 +223,7 @@ void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::compute_lo
   //printf(">>> total_range: %d\n", total_range);
   MemKK::realloc_kokkos(d_ninside,"ComputeSNAGridLocalKokkos:ninside",total_range);
 
-  // "chunksize" variable is default 32768 in compute_sna_grid.cpp, and set by user 
+  // "chunksize" variable is default 32768 in compute_sna_grid.cpp, and set by user
   // `total_range` is the number of grid points which may be larger than chunk size.
   //printf(">>> total_range: %d\n", total_range);
   chunk_size = MIN(chunksize, total_range);
@@ -232,7 +232,7 @@ void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::compute_lo
   snaKK.grow_rij(chunk_size, max_neighs);
 
   //chunk_size = total_range;
- 
+
   // Pre-compute ceil(chunk_size / vector_length) for code cleanliness
   const int chunk_size_div = (chunk_size + vector_length - 1) / vector_length;
 
@@ -246,8 +246,8 @@ void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::compute_lo
     h1 = domain->h[1];
     h2 = domain->h[2];
     h3 = domain->h[3];
-    h4 = domain->h[4];   
-    h5 = domain->h[5];   
+    h4 = domain->h[4];
+    h5 = domain->h[5];
     lo0 = domain->boxlo[0];
     lo1 = domain->boxlo[1];
     lo2 = domain->boxlo[2];
@@ -260,11 +260,11 @@ void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::compute_lo
 
     //printf(">>> chunk_offset: %d\n", chunk_offset);
 
-    //ComputeNeigh 
+    //ComputeNeigh
     {
       int scratch_size = scratch_size_helper<int>(team_size_compute_neigh * max_neighs); //ntotal);
 
-      SnapAoSoATeamPolicy<DeviceType, team_size_compute_neigh, TagCSNAGridLocalComputeNeigh> 
+      SnapAoSoATeamPolicy<DeviceType, team_size_compute_neigh, TagCSNAGridLocalComputeNeigh>
         policy_neigh(chunk_size, team_size_compute_neigh, vector_length);
       policy_neigh = policy_neigh.set_scratch_size(0, Kokkos::PerTeam(scratch_size));
       Kokkos::parallel_for("ComputeNeigh",policy_neigh,*this);
@@ -381,9 +381,9 @@ void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator()
   // This function follows similar procedure as ComputeNeigh of PairSNAPKokkos.
   // Main difference is that we don't use the neighbor class or neighbor variables here.
   // This is because the grid points are not atoms and therefore do not get assigned
-  // neighbors in LAMMPS. 
-  // TODO: If we did make a neighborlist for each grid point, we could use current 
-  //       routines and avoid having to loop over all atoms (which limits us to 
+  // neighbors in LAMMPS.
+  // TODO: If we did make a neighborlist for each grid point, we could use current
+  //       routines and avoid having to loop over all atoms (which limits us to
   //       natoms = max team size).
 
   SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
@@ -487,7 +487,7 @@ void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator()
 
   // Compute the number of neighbors, store rsq
   int ninside = 0;
-  
+
   // Looping over ntotal for now.
   for (int j = 0; j < ntotal; j++){
     const F_FLOAT dx = x(j,0) - xtmp;
@@ -499,12 +499,12 @@ void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator()
     // don't include atoms that share location with grid point
     if (rsq >= rnd_cutsq(itype,jtype) || rsq < 1e-20) {
       jtype = -1; // use -1 to signal it's outside the radius
-    } 
+    }
 
     if (jtype >= 0)
       ninside++;
 
-  } 
+  }
 
   /*
   Kokkos::parallel_reduce(Kokkos::ThreadVectorRange(team,ntotal),
@@ -519,7 +519,7 @@ void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator()
     // don't include atoms that share location with grid point
     if (rsq >= rnd_cutsq(itype,jtype) || rsq < 1e-20) {
       jtype = -1; // use -1 to signal it's outside the radius
-    } 
+    }
 
     type_cache[j] = jtype;
 
@@ -529,7 +529,7 @@ void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator()
   }, ninside);
   */
 
-  d_ninside(ii) = ninside; 
+  d_ninside(ii) = ninside;
 
   // TODO: Adjust for multi-element, currently we set jelem = 0 regardless of type.
   int offset = 0;
diff --git a/src/ML-SNAP/compute_gaussian_grid_local.cpp b/src/ML-SNAP/compute_gaussian_grid_local.cpp
index c18aa31d05..81286f9d81 100644
--- a/src/ML-SNAP/compute_gaussian_grid_local.cpp
+++ b/src/ML-SNAP/compute_gaussian_grid_local.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
@@ -61,9 +61,8 @@ ComputeGaussianGridLocal::ComputeGaussianGridLocal(LAMMPS *lmp, int narg, char *
   for (int i = 0; i < ntypes; i++) radelem[i + 1] = utils::numeric(FLERR, arg[4 + i], false, lmp);
   for (int i = 0; i < ntypes; i++)
     sigmaelem[i + 1] = utils::numeric(FLERR, arg[ntypes + 4 + i], false, lmp);
-  
-  // construct cutsq
 
+  // construct cutsq
   double cut;
   cutmax = 0.0;
   memory->create(cutsq, ntypes + 1, ntypes + 1, "gaussian/atom:cutsq");
@@ -80,7 +79,6 @@ ComputeGaussianGridLocal::ComputeGaussianGridLocal(LAMMPS *lmp, int narg, char *
   size_local_cols = size_local_cols_base + ntypes;
 
   // pre-compute coefficients
-  
   for (int i = 0; i < ntypes; i++) {
     prefacelem[i + 1] = 1.0/powint(sigmaelem[i + 1] * sqrt(MY_2PI), 3);
     argfacelem[i + 1] = 1.0/(2.0 * sigmaelem[i + 1] * sigmaelem[i + 1]);
@@ -155,7 +153,7 @@ void ComputeGaussianGridLocal::compute_local()
             alocal[igrid][icol] += prefacelem[jtype] * exp(-rsq * argfacelem[jtype]);
           }
         }
-	    igrid++;
+        igrid++;
   }
 }
 
diff --git a/src/ML-SNAP/compute_gaussian_grid_local.h b/src/ML-SNAP/compute_gaussian_grid_local.h
index 72e7326b49..77f88a7a8e 100644
--- a/src/ML-SNAP/compute_gaussian_grid_local.h
+++ b/src/ML-SNAP/compute_gaussian_grid_local.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains

From 80acfeebe7e7c21c113f24dbbb4d6ba9e34971b5 Mon Sep 17 00:00:00 2001
From: Lenz Fiedler <l.fiedler@hzdr.de>
Date: Mon, 9 Dec 2024 14:04:47 +0100
Subject: [PATCH 396/488] Added documentation

---
 doc/src/compute_gaussian_grid_local.rst | 99 +++++++++++++++++++++++++
 doc/src/compute_sna_atom.rst            |  9 ++-
 2 files changed, 107 insertions(+), 1 deletion(-)
 create mode 100644 doc/src/compute_gaussian_grid_local.rst

diff --git a/doc/src/compute_gaussian_grid_local.rst b/doc/src/compute_gaussian_grid_local.rst
new file mode 100644
index 0000000000..24f41586d1
--- /dev/null
+++ b/doc/src/compute_gaussian_grid_local.rst
@@ -0,0 +1,99 @@
+.. index:: compute sna/atom
+.. index:: compute snad/atom
+.. index:: compute snav/atom
+.. index:: compute snap
+.. index:: compute sna/grid
+.. index:: compute sna/grid/local
+
+
+compute gaussian/grid/local command
+===================================
+
+compute gaussian/grid/local/kk command
+======================================
+
+Syntax
+""""""
+
+.. code-block:: LAMMPS
+
+   compute ID group-ID gaussian/grid nx ny nz rcutfac R_1 R_2 ...  R_1 R_2 ... sigma_1 sigma_2
+   compute ID group-ID gaussian/grid/local nx ny nz rcutfac  R_1 R_2 ... sigma_1 sigma_2
+
+* ID, group-ID are documented in :doc:`compute <compute>` command
+* sna/atom = style name of this compute command
+* rcutfac = scale factor applied to all cutoff radii (positive real)
+* sigma_1, sigma_2,... = Gaussian broadening, one for each type (positive real)
+* R_1, R_2,... = list of cutoff radii, one for each type (distance units)
+* nx, ny, nz = number of grid points in x, y, and z directions (positive integer)
+
+Examples
+""""""""
+
+.. code-block:: LAMMPS
+
+    compute ggrid all gaussian/grid/local  grid 40 40 40  4.0  0.5 0.5  0.4 0.4
+
+Description
+"""""""""""
+
+Define a computation that calculates a Gaussian representation of the ionic
+structure. This representation is used for the efficient evaluation
+of quantities related to the structure factor in a grid-based workflow,
+such as the ML-DFT workflow MALA :ref:`(Ellis)) <Ellis2021>`, for which it was originally
+implemented. Usage of the workflow is described in a separate publication :ref:`(Fiedler) <Fiedler2023>`.
+
+For each atomic species, a separate sum of Gaussians is calculated, using
+a separate Gaussian broadening per species. The computation
+is always performed on the numerical grid, no atom-based version of this
+compute exists. The Gaussian representation can only be executed in a local
+fashion, thus the output array only contains  rows for grid points
+that are local to the processor subdomain. The layout of the grid is the same
+as for the see :doc:`sna/grid/local <compute_sna_atom>` command.
+
+Namely, the array contains one row for each of the
+local grid points, looping over the global index *ix* fastest,
+then *iy*, and *iz* slowest.  Each row of the array contains
+the global indexes *ix*, *iy*, and *iz* first, followed by the *x*, *y*,
+and *z* coordinates of the grid point, followed by the values of the Gaussians
+(one floating point number per species per grid point).
+
+Computation of these Gaussians can be accelerated via Kokkos through the
+*gaussian/grid/local/kk* command.
+
+----------
+
+Output info
+"""""""""""
+
+Compute *gaussian/grid/local* evaluates a local array.
+The array contains one row for each of the
+local grid points, looping over the global index *ix* fastest,
+then *iy*, and *iz* slowest.  Each row of the array contains
+the global indexes *ix*, *iy*, and *iz* first, followed by the *x*, *y*,
+and *z* coordinates of the grid point, followed by the values of the Gaussians
+(one floating point number per species per grid point).
+
+Restrictions
+""""""""""""
+
+These computes are part of the ML-SNAP package.  They are only enabled
+if LAMMPS was built with that package.  See the :doc:`Build package
+<Build_package>` page for more info.
+
+Related commands
+""""""""""""""""
+
+:doc:`compute sna/grid/local <compute_sna_atom>`
+
+----------
+
+.. _Ellis2021:
+
+**(Ellis)** Ellis, Fiedler, Popoola, Modine, Stephens, Thompson, Cangi, Rajamanickam,  Phys Rev B, 104, 035120, (2021)
+
+.. _Fiedler2023:
+
+**(Fiedler)** Fiedler, Modine, Schmerler, Vogel, Popoola, Thompson, Rajamanickam, and Cangi,
+`npj Comp. Mater., 9, 115 (2023) <https://doi.org/10.1038/s41524-023-01070-z>`_
+
diff --git a/doc/src/compute_sna_atom.rst b/doc/src/compute_sna_atom.rst
index 179c362dc6..776ccca5a6 100644
--- a/doc/src/compute_sna_atom.rst
+++ b/doc/src/compute_sna_atom.rst
@@ -20,9 +20,15 @@ compute snap command
 compute sna/grid command
 ========================
 
+compute sna/grid/kk command
+===========================
+
 compute sna/grid/local command
 ==============================
 
+compute sna/grid/local/kk command
+=================================
+
 Syntax
 """"""
 
@@ -252,7 +258,8 @@ for finite-temperature Kohn-Sham density functional theory (:ref:`Ellis
 et al. <Ellis2021>`) Neighbor atoms not in the group do not contribute
 to the bispectrum components of the grid points. The distance cutoff
 :math:`R_{ii'}` assumes that *i* has the same type as the neighbor atom
-*i'*.
+*i'*. Both computes can be hardware accelerated with Kokkos by using the
+*sna/grid/kk* and *sna/grid/local/kk* coammnds, respectively.
 
 Compute *sna/grid* calculates a global array containing bispectrum
 components for a regular grid of points.

From f93dd3273d0f6f96b4e537cbf02a5b6dcba8f757 Mon Sep 17 00:00:00 2001
From: Lenz Fiedler <l.fiedler@hzdr.de>
Date: Mon, 9 Dec 2024 14:08:22 +0100
Subject: [PATCH 397/488] Added link to PRB paper

---
 doc/src/compute_gaussian_grid_local.rst | 2 +-
 doc/src/compute_sna_atom.rst            | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/doc/src/compute_gaussian_grid_local.rst b/doc/src/compute_gaussian_grid_local.rst
index 24f41586d1..226402bc22 100644
--- a/doc/src/compute_gaussian_grid_local.rst
+++ b/doc/src/compute_gaussian_grid_local.rst
@@ -90,7 +90,7 @@ Related commands
 
 .. _Ellis2021:
 
-**(Ellis)** Ellis, Fiedler, Popoola, Modine, Stephens, Thompson, Cangi, Rajamanickam,  Phys Rev B, 104, 035120, (2021)
+**(Ellis)** Ellis, Fiedler, Popoola, Modine, Stephens, Thompson, Cangi, Rajamanickam, `Phys. Rev. B, 104, 035120, (2021) <https://doi.org/10.1103/PhysRevB.104.035120>`_
 
 .. _Fiedler2023:
 
diff --git a/doc/src/compute_sna_atom.rst b/doc/src/compute_sna_atom.rst
index 776ccca5a6..28611ae3a7 100644
--- a/doc/src/compute_sna_atom.rst
+++ b/doc/src/compute_sna_atom.rst
@@ -661,7 +661,7 @@ of Angular Momentum, World Scientific, Singapore (1987).
 
 .. _Ellis2021:
 
-**(Ellis)** Ellis, Fiedler, Popoola, Modine, Stephens, Thompson, Cangi, Rajamanickam,  Phys Rev B, 104, 035120, (2021)
+**(Ellis)** Ellis, Fiedler, Popoola, Modine, Stephens, Thompson, Cangi, Rajamanickam, `Phys. Rev. B, 104, 035120, (2021) <https://doi.org/10.1103/PhysRevB.104.035120>`_
 
 .. _Lafourcade2023_2:
 

From 6de8c38a83c452cf550dd7df52b57cd38153d40a Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Mon, 9 Dec 2024 11:16:19 -0700
Subject: [PATCH 398/488] Fix compile issues

---
 src/KOKKOS/pair_pod_kokkos.cpp | 30 +++++++++++++++---------------
 1 file changed, 15 insertions(+), 15 deletions(-)

diff --git a/src/KOKKOS/pair_pod_kokkos.cpp b/src/KOKKOS/pair_pod_kokkos.cpp
index 6def993a1d..85b9802034 100644
--- a/src/KOKKOS/pair_pod_kokkos.cpp
+++ b/src/KOKKOS/pair_pod_kokkos.cpp
@@ -532,7 +532,7 @@ int PairPODKokkos<DeviceType>::NeighborCount(t_pod_1i l_numij, double l_rcutsq,
   auto l_neighbors = d_neighbors;
 
   // compute number of pairs for each atom i
-  Kokkos::parallel_for("NeighborCount", Kokkos::TeamPolicy<DeviceType>(Ni, Kokkos::AUTO), KOKKOS_LAMBDA(const Kokkos::TeamPolicy<DeviceType>::member_type& team) {
+  Kokkos::parallel_for("NeighborCount", typename Kokkos::TeamPolicy<DeviceType>(Ni, Kokkos::AUTO), KOKKOS_LAMBDA(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team) {
     int i = team.league_rank();
     int gi = l_ilist(gi1 + i);
     double xi0 = l_x(gi, 0);
@@ -582,7 +582,7 @@ void PairPODKokkos<DeviceType>::NeighborList(t_pod_1d l_rij, t_pod_1i l_numij,
   auto l_map = d_map;
   auto l_type = type;
 
-  Kokkos::parallel_for("NeighborList", Kokkos::TeamPolicy<DeviceType>(Ni, Kokkos::AUTO), KOKKOS_LAMBDA(const Kokkos::TeamPolicy<DeviceType>::member_type& team) {
+  Kokkos::parallel_for("NeighborList", typename Kokkos::TeamPolicy<DeviceType>(Ni, Kokkos::AUTO), KOKKOS_LAMBDA(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team) {
     int i = team.league_rank();
     int gi = l_ilist(gi1 + i);
     double xi0 = l_x(gi, 0);
@@ -1092,7 +1092,7 @@ void PairPODKokkos<DeviceType>::fourbody_forces(t_pod_1d fij, t_pod_1d cb4, t_po
 {
   int totalIterations = l_nrbf4 * Nij;
   if (l_nelements==1) {
-    Kokkos::parallel_for("fourbody_forces1", Kokkos::RangePolicy<DeviceType>(0,totaliterations), KOKKOS_LAMBDA(int idx) {
+    Kokkos::parallel_for("fourbody_forces1", Kokkos::RangePolicy<DeviceType>(0,totalIterations), KOKKOS_LAMBDA(int idx) {
       int j = idx / l_nrbf4;  // Derive the original j value
       int m = idx % l_nrbf4;  // Derive the original m value
       int idxU = l_K3 * m + l_K3*l_nrbf3*l_idxi(j);
@@ -1151,7 +1151,7 @@ void PairPODKokkos<DeviceType>::fourbody_forces(t_pod_1d fij, t_pod_1d cb4, t_po
   }
   else {
     int N3 = Ni * l_nabf4 * l_nrbf4;
-    Kokkos::parallel_for("fourbody_forces2", Kokkos::RangePolicy<DeviceType>(0,totaliterations), KOKKOS_LAMBDA(int idx) {
+    Kokkos::parallel_for("fourbody_forces2", Kokkos::RangePolicy<DeviceType>(0,totalIterations), KOKKOS_LAMBDA(int idx) {
       int j = idx / l_nrbf4;  // Derive the original j value
       int m = idx % l_nrbf4;  // Derive the original m value
       int idxM = j + Nij * m;
@@ -1241,7 +1241,7 @@ void PairPODKokkos<DeviceType>::fourbody_forcecoeff(t_pod_1d fb4, t_pod_1d cb4,
 {
   int totalIterations = l_nrbf4 * Ni;
   if (l_nelements==1) {
-    Kokkos::parallel_for("fourbody_forcecoeff1", Kokkos::RangePolicy<DeviceType>(0,totaliterations), KOKKOS_LAMBDA(int idx) {
+    Kokkos::parallel_for("fourbody_forcecoeff1", Kokkos::RangePolicy<DeviceType>(0,totalIterations), KOKKOS_LAMBDA(int idx) {
       int i = idx / l_nrbf4;  // Derive the original j value
       int m = idx % l_nrbf4;  // Derive the original m value
       int idxU = l_K3 * m + l_K3*l_nrbf3*i;
@@ -1268,7 +1268,7 @@ void PairPODKokkos<DeviceType>::fourbody_forcecoeff(t_pod_1d fb4, t_pod_1d cb4,
   }
   else {
     int N3 = Ni * l_nabf4 * l_nrbf4;
-    Kokkos::parallel_for("fourbody_forcecoeff2", Kokkos::RangePolicy<DeviceType>(0,totaliterations), KOKKOS_LAMBDA(int idx) {
+    Kokkos::parallel_for("fourbody_forcecoeff2", Kokkos::RangePolicy<DeviceType>(0,totalIterations), KOKKOS_LAMBDA(int idx) {
       int i = idx / l_nrbf4;  // Derive the original j value
       int m = idx % l_nrbf4;  // Derive the original m value
       for (int p = 0; p < l_nabf4; p++)  {
@@ -1311,7 +1311,7 @@ void PairPODKokkos<DeviceType>::allbody_forces(t_pod_1d fij, t_pod_1d l_forcecoe
     t_pod_1i l_idxi, t_pod_1i l_tj, int l_nelements, int l_nrbf3, int l_K3, int Nij)
 {
   int totalIterations = l_nrbf3 * Nij;
-  Kokkos::parallel_for("allbody_forces", Kokkos::RangePolicy<DeviceType>(0,totaliterations), KOKKOS_LAMBDA(int idx) {
+  Kokkos::parallel_for("allbody_forces", Kokkos::RangePolicy<DeviceType>(0,totalIterations), KOKKOS_LAMBDA(int idx) {
     int j = idx / l_nrbf3;       // Calculate j using integer division
     int m = idx % l_nrbf3;       // Calculate m using modulo operation
     int i2 = l_tj(j) - 1;
@@ -1346,7 +1346,7 @@ template<class DeviceType>
 void PairPODKokkos<DeviceType>::crossdesc(t_pod_1d d12, t_pod_1d d1, t_pod_1d d2, t_pod_1i ind1, t_pod_1i ind2, int n12, int Ni)
 {
   int totalIterations = n12 * Ni;
-  Kokkos::parallel_for("crossdesc", Kokkos::RangePolicy<DeviceType>(0,totaliterations), KOKKOS_LAMBDA(int idx) {
+  Kokkos::parallel_for("crossdesc", Kokkos::RangePolicy<DeviceType>(0,totalIterations), KOKKOS_LAMBDA(int idx) {
     int n = idx % Ni;
     int i = idx / Ni;
 
@@ -1359,7 +1359,7 @@ void PairPODKokkos<DeviceType>::crossdesc_reduction(t_pod_1d cb1, t_pod_1d cb2,
         t_pod_1d d2, t_pod_1i ind1, t_pod_1i ind2, int n12, int Ni)
 {
   int totalIterations = n12 * Ni;
-  Kokkos::parallel_for("crossdesc_reduction", Kokkos::RangePolicy<DeviceType>(0,totaliterations), KOKKOS_LAMBDA(int idx) {
+  Kokkos::parallel_for("crossdesc_reduction", Kokkos::RangePolicy<DeviceType>(0,totalIterations), KOKKOS_LAMBDA(int idx) {
     int n = idx % Ni; // Ni
     int m = idx / Ni; // n12
     int k1 = ind1(m); // dd1
@@ -1488,7 +1488,7 @@ void PairPODKokkos<DeviceType>::blockatom_base_coefficients(t_pod_1d ei, t_pod_1
   });
 
   int totalIterations = Ni*nDes;
-  Kokkos::parallel_for("base_coefficients", Kokkos::RangePolicy<DeviceType>(0,totaliterations), KOKKOS_LAMBDA(int idx) {
+  Kokkos::parallel_for("base_coefficients", Kokkos::RangePolicy<DeviceType>(0,totalIterations), KOKKOS_LAMBDA(int idx) {
     int n = idx % Ni;
     int m = idx / Ni;
     int nc = nCoeff*(tyai[n]-1);
@@ -1516,7 +1516,7 @@ void PairPODKokkos<DeviceType>::blockatom_environment_descriptors(t_pod_1d ei, t
   int nCoeff = nCoeffPerElement;
 
   int totalIterations = Ni*nCom;
-  Kokkos::parallel_for("pca", Kokkos::RangePolicy<DeviceType>(0,totaliterations), KOKKOS_LAMBDA(int idx) {
+  Kokkos::parallel_for("pca", Kokkos::RangePolicy<DeviceType>(0,totalIterations), KOKKOS_LAMBDA(int idx) {
     int i = idx % Ni;
     int k = idx / Ni;
     double sum = 0.0;
@@ -1528,7 +1528,7 @@ void PairPODKokkos<DeviceType>::blockatom_environment_descriptors(t_pod_1d ei, t
   });
 
   totalIterations = Ni*nCls;
-  Kokkos::parallel_for("inverse_square_distances", Kokkos::RangePolicy<DeviceType>(0,totaliterations), KOKKOS_LAMBDA(int idx) {
+  Kokkos::parallel_for("inverse_square_distances", Kokkos::RangePolicy<DeviceType>(0,totalIterations), KOKKOS_LAMBDA(int idx) {
     int i = idx % Ni;
     int j = idx / Ni;
     int typei = tyai[i]-1;
@@ -1556,7 +1556,7 @@ void PairPODKokkos<DeviceType>::blockatom_environment_descriptors(t_pod_1d ei, t
         ei[n] += cefs[1 + m + nDes*k + nc]*B[n + Ni*m]*P[n + Ni*k];
   });
 
-  Kokkos::parallel_for("env_coefficients", Kokkos::RangePolicy<DeviceType>(0,totaliterations), KOKKOS_LAMBDA(int idx) {
+  Kokkos::parallel_for("env_coefficients", Kokkos::RangePolicy<DeviceType>(0,totalIterations), KOKKOS_LAMBDA(int idx) {
     int n = idx % Ni;
     int k = idx / Ni;
     int nc = nCoeff*(tyai[n]-1);
@@ -1567,7 +1567,7 @@ void PairPODKokkos<DeviceType>::blockatom_environment_descriptors(t_pod_1d ei, t
   });
 
   totalIterations = Ni*nDes;
-  Kokkos::parallel_for("base_coefficients", Kokkos::RangePolicy<DeviceType>(0,totaliterations), KOKKOS_LAMBDA(int idx) {
+  Kokkos::parallel_for("base_coefficients", Kokkos::RangePolicy<DeviceType>(0,totalIterations), KOKKOS_LAMBDA(int idx) {
     int n = idx % Ni;
     int m = idx / Ni;
     int nc = nCoeff*(tyai[n]-1);
@@ -1577,7 +1577,7 @@ void PairPODKokkos<DeviceType>::blockatom_environment_descriptors(t_pod_1d ei, t
     cb[n + Ni*m] = sum;
   });
 
-  Kokkos::parallel_for("base_env_coefficients", Kokkos::RangePolicy<DeviceType>(0,totaliterations), KOKKOS_LAMBDA(int idx) {
+  Kokkos::parallel_for("base_env_coefficients", Kokkos::RangePolicy<DeviceType>(0,totalIterations), KOKKOS_LAMBDA(int idx) {
     int i = idx % Ni;
     int m = idx / Ni;
     int typei = tyai[i]-1;

From 93e04e31778f7604e8e3bfe0a30306254460e519 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Mon, 9 Dec 2024 17:18:39 -0700
Subject: [PATCH 399/488] Add missing syncs to fix_langevin_kokkos

---
 src/KOKKOS/fix_langevin_kokkos.cpp | 23 ++++++++++++++---------
 1 file changed, 14 insertions(+), 9 deletions(-)

diff --git a/src/KOKKOS/fix_langevin_kokkos.cpp b/src/KOKKOS/fix_langevin_kokkos.cpp
index 546f204de6..1dd6240ec3 100644
--- a/src/KOKKOS/fix_langevin_kokkos.cpp
+++ b/src/KOKKOS/fix_langevin_kokkos.cpp
@@ -60,11 +60,13 @@ FixLangevinKokkos<DeviceType>::FixLangevinKokkos(LAMMPS *lmp, int narg, char **a
 
   // optional args
   for (int i = 1; i <= ntypes; i++) ratio[i] = 1.0;
-  k_ratio.template modify<LMPHostType>();
+  k_ratio.modify_host();
 
   if (gjfflag) {
     grow_arrays(atomKK->nmax);
     atom->add_callback(Atom::GROW);
+    k_franprev.sync_host();
+    k_lv.sync_host();
     // initialize franprev to zero
     for (int i = 0; i < atomKK->nlocal; i++) {
       franprev[i][0] = 0.0;
@@ -74,8 +76,8 @@ FixLangevinKokkos<DeviceType>::FixLangevinKokkos(LAMMPS *lmp, int narg, char **a
       lv[i][1] = 0.0;
       lv[i][2] = 0.0;
     }
-    k_franprev.template modify<LMPHostType>();
-    k_lv.template modify<LMPHostType>();
+    k_franprev.modify_host();
+    k_lv.modify_host();
   }
   if (zeroflag) {
     k_fsumall = tdual_double_1d_3n("langevin:fsumall");
@@ -118,8 +120,8 @@ void FixLangevinKokkos<DeviceType>::init()
     error->warning(FLERR,"Fix langevin gjf + kokkos is not implemented with random gaussians");
 
   // prefactors are modified in the init
-  k_gfactor1.template modify<LMPHostType>();
-  k_gfactor2.template modify<LMPHostType>();
+  k_gfactor1.modify_host();
+  k_gfactor2.modify_host();
 }
 
 /* ---------------------------------------------------------------------- */
@@ -550,7 +552,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int /*vflag*/)
     h_fsumall(0) = fsumall[0]/count;
     h_fsumall(1) = fsumall[1]/count;
     h_fsumall(2) = fsumall[2]/count;
-    k_fsumall.template modify<LMPHostType>();
+    k_fsumall.modify_host();
     k_fsumall.template sync<DeviceType>();
     // set total force zero in parallel on the device
     FixLangevinKokkosZeroForceFunctor<DeviceType> zero_functor(this);
@@ -740,7 +742,7 @@ void FixLangevinKokkos<DeviceType>::reset_dt()
         force->ftm2v;
       h_gfactor2[i] *= 1.0/sqrt(h_ratio[i]);
     }
-    k_gfactor2.template modify<LMPHostType>();
+    k_gfactor2.modify_host();
   }
 
 }
@@ -891,6 +893,9 @@ void FixLangevinKokkos<DeviceType>::end_of_step_rmass_item(int i) const
 template<class DeviceType>
 void FixLangevinKokkos<DeviceType>::copy_arrays(int i, int j, int /*delflag*/)
 {
+  k_franprev.sync_host();
+  k_lv.sync_host();
+
   h_franprev(j,0) = h_franprev(i,0);
   h_franprev(j,1) = h_franprev(i,1);
   h_franprev(j,2) = h_franprev(i,2);
@@ -898,8 +903,8 @@ void FixLangevinKokkos<DeviceType>::copy_arrays(int i, int j, int /*delflag*/)
   h_lv(j,1) = h_lv(i,1);
   h_lv(j,2) = h_lv(i,2);
 
-  k_franprev.template modify<LMPHostType>();
-  k_lv.template modify<LMPHostType>();
+  k_franprev.modify_host();
+  k_lv.modify_host();
 
 }
 

From f59f084c37d05461fcc85c2c73f9d2c0b128e7c4 Mon Sep 17 00:00:00 2001
From: Lenz Fiedler <l.fiedler@hzdr.de>
Date: Tue, 10 Dec 2024 10:39:57 +0100
Subject: [PATCH 400/488] Added logs for examples

---
 examples/snap/log.10Dec24.gaussian.grid.g++.1 | 57 +++++++++++++++++++
 examples/snap/log.10Dec24.gaussian.grid.g++.4 | 57 +++++++++++++++++++
 2 files changed, 114 insertions(+)
 create mode 100644 examples/snap/log.10Dec24.gaussian.grid.g++.1
 create mode 100644 examples/snap/log.10Dec24.gaussian.grid.g++.4

diff --git a/examples/snap/log.10Dec24.gaussian.grid.g++.1 b/examples/snap/log.10Dec24.gaussian.grid.g++.1
new file mode 100644
index 0000000000..230008ec97
--- /dev/null
+++ b/examples/snap/log.10Dec24.gaussian.grid.g++.1
@@ -0,0 +1,57 @@
+LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-57-gf93dd3273d)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
+  using 1 OpenMP thread(s) per MPI task
+Lattice spacing in x,y,z = 3.316 3.316 3.316
+Created orthogonal box = (0 0 0) to (3.316 3.316 3.316)
+  1 by 1 by 1 MPI processor grid
+Created 2 atoms
+  using lattice units in orthogonal box = (0 0 0) to (3.316 3.316 3.316)
+  create_atoms CPU = 0.002 seconds
+1 atoms in group snapgroup
+WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 6.67637
+  ghost atom cutoff = 6.67637
+  binsize = 3.338185, bins = 1 1 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair zero, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Setting up Verlet run ...
+  Unit style    : metal
+  Current step  : 0
+  Time step     : 0.001
+Per MPI rank memory allocation (min/avg/max) = 3.492 | 3.492 | 3.492 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0              0              0              0              0            
+Loop time of 6.83e-07 on 1 procs for 0 steps with 2 atoms
+
+146.4% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 6.83e-07   |            |       |100.00
+
+Nlocal:              2 ave           2 max           2 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:            339 ave         339 max         339 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:             64 ave          64 max          64 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 64
+Ave neighs/atom = 32
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/snap/log.10Dec24.gaussian.grid.g++.4 b/examples/snap/log.10Dec24.gaussian.grid.g++.4
new file mode 100644
index 0000000000..f46db86fc7
--- /dev/null
+++ b/examples/snap/log.10Dec24.gaussian.grid.g++.4
@@ -0,0 +1,57 @@
+LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-57-gf93dd3273d)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
+  using 1 OpenMP thread(s) per MPI task
+Lattice spacing in x,y,z = 3.316 3.316 3.316
+Created orthogonal box = (0 0 0) to (3.316 3.316 3.316)
+  1 by 1 by 1 MPI processor grid
+Created 2 atoms
+  using lattice units in orthogonal box = (0 0 0) to (3.316 3.316 3.316)
+  create_atoms CPU = 0.004 seconds
+1 atoms in group snapgroup
+WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 6.67637
+  ghost atom cutoff = 6.67637
+  binsize = 3.338185, bins = 1 1 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair zero, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Setting up Verlet run ...
+  Unit style    : metal
+  Current step  : 0
+  Time step     : 0.001
+Per MPI rank memory allocation (min/avg/max) = 3.492 | 3.492 | 3.492 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0              0              0              0              0            
+Loop time of 6.18e-07 on 1 procs for 0 steps with 2 atoms
+
+161.8% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 6.18e-07   |            |       |100.00
+
+Nlocal:              2 ave           2 max           2 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:            339 ave         339 max         339 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:             64 ave          64 max          64 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 64
+Ave neighs/atom = 32
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00

From 3986ca42891c6f7a394eff4115a4be8977dbd119 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Thu, 12 Dec 2024 11:46:09 -0800
Subject: [PATCH 401/488] Fix more GPU data movement issues with fix
 langevin/kk and gjf option

---
 src/KOKKOS/fix_langevin_kokkos.cpp | 183 ++++++++++++++++++++++++++---
 src/KOKKOS/fix_langevin_kokkos.h   |   1 +
 2 files changed, 168 insertions(+), 16 deletions(-)

diff --git a/src/KOKKOS/fix_langevin_kokkos.cpp b/src/KOKKOS/fix_langevin_kokkos.cpp
index 1dd6240ec3..303bcc44cb 100644
--- a/src/KOKKOS/fix_langevin_kokkos.cpp
+++ b/src/KOKKOS/fix_langevin_kokkos.cpp
@@ -63,22 +63,16 @@ FixLangevinKokkos<DeviceType>::FixLangevinKokkos(LAMMPS *lmp, int narg, char **a
   k_ratio.modify_host();
 
   if (gjfflag) {
+    memory->destroy(franprev);
+    memory->destroy(lv);
     grow_arrays(atomKK->nmax);
-    atom->add_callback(Atom::GROW);
-    k_franprev.sync_host();
-    k_lv.sync_host();
+
     // initialize franprev to zero
-    for (int i = 0; i < atomKK->nlocal; i++) {
-      franprev[i][0] = 0.0;
-      franprev[i][1] = 0.0;
-      franprev[i][2] = 0.0;
-      lv[i][0] = 0.0;
-      lv[i][1] = 0.0;
-      lv[i][2] = 0.0;
-    }
-    k_franprev.modify_host();
-    k_lv.modify_host();
+
+    Kokkos::deep_copy(d_franprev,0.0);
+    Kokkos::deep_copy(d_lv,0.0);
   }
+
   if (zeroflag) {
     k_fsumall = tdual_double_1d_3n("langevin:fsumall");
     h_fsumall = k_fsumall.template view<LMPHostType>();
@@ -99,8 +93,10 @@ FixLangevinKokkos<DeviceType>::~FixLangevinKokkos()
   memoryKK->destroy_kokkos(k_gfactor2,gfactor2);
   memoryKK->destroy_kokkos(k_ratio,ratio);
   memoryKK->destroy_kokkos(k_flangevin,flangevin);
-  if (gjfflag) memoryKK->destroy_kokkos(k_franprev,franprev);
-  if (gjfflag) memoryKK->destroy_kokkos(k_lv,lv);
+  if (gjfflag) {
+    memoryKK->destroy_kokkos(k_franprev,franprev);
+    memoryKK->destroy_kokkos(k_lv,lv);
+  }
   memoryKK->destroy_kokkos(k_tforce,tforce);
 }
 
@@ -126,6 +122,160 @@ void FixLangevinKokkos<DeviceType>::init()
 
 /* ---------------------------------------------------------------------- */
 
+template<class DeviceType>
+void FixLangevinKokkos<DeviceType>::setup(int vflag)
+{
+  if (gjfflag) {
+    double dt = update->dt;
+    double ftm2v = force->ftm2v;
+    auto v = atomKK->k_v.view<DeviceType>();
+    auto f = atomKK->k_f.view<DeviceType>();
+    auto mask = atomKK->k_mask.view<DeviceType>();
+    int nlocal = atom->nlocal;
+    auto rmass = atomKK->k_rmass.view<DeviceType>();
+    auto mass = atomKK->k_mass.view<DeviceType>();
+    auto type = atomKK->k_type.view<DeviceType>();
+
+    if (atom->rmass) {
+      atomKK->sync(execution_space,V_MASK|F_MASK|MASK_MASK|RMASS_MASK);
+      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType>(0,nlocal), KOKKOS_LAMBDA(const int &i) {
+        if (mask[i] & groupbit) {
+          const double dtfm = ftm2v * 0.5 * dt / rmass[i];
+          v(i,0) -= dtfm * f(i,0);
+          v(i,1) -= dtfm * f(i,1);
+          v(i,2) -= dtfm * f(i,2);
+        }
+      });
+
+      if (tbiasflag) {
+        // account for bias velocity
+        if (temperature->kokkosable) {
+          temperature->compute_scalar();
+          temperature->remove_bias_all_kk();
+        } else {
+          atomKK->sync(temperature->execution_space,temperature->datamask_read);
+          temperature->compute_scalar();
+          temperature->remove_bias_all();
+          atomKK->modified(temperature->execution_space,temperature->datamask_modify);
+          atomKK->sync(execution_space,temperature->datamask_modify);
+        }
+      }
+
+      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType>(0,nlocal), KOKKOS_LAMBDA(const int &i) {
+        if (mask[i] & groupbit) {
+          v(i,0) /= gjfa * gjfsib * gjfsib;
+          v(i,1) /= gjfa * gjfsib * gjfsib;
+          v(i,2) /= gjfa * gjfsib * gjfsib;
+        }
+      });
+
+      if (tbiasflag) {
+        if (temperature->kokkosable) temperature->restore_bias_all();
+        else {
+          atomKK->sync(temperature->execution_space,temperature->datamask_read);
+          temperature->restore_bias_all();
+          atomKK->modified(temperature->execution_space,temperature->datamask_modify);
+          atomKK->sync(execution_space,temperature->datamask_modify);
+        }
+      }
+
+    } else {
+      atomKK->sync(execution_space,V_MASK|F_MASK|MASK_MASK|TYPE_MASK);
+      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType>(0,nlocal), KOKKOS_LAMBDA(const int &i) {
+        if (mask[i] & groupbit) {
+          const double dtfm = ftm2v * 0.5 * dt / mass[type[i]];
+          v(i,0) -= dtfm * f(i,0);
+          v(i,1) -= dtfm * f(i,1);
+          v(i,2) -= dtfm * f(i,2);
+        }
+      });
+
+      if (tbiasflag) {
+        // account for bias velocity
+        if (temperature->kokkosable) {
+          temperature->compute_scalar();
+          temperature->remove_bias_all_kk();
+        } else {
+          atomKK->sync(temperature->execution_space,temperature->datamask_read);
+          temperature->compute_scalar();
+          temperature->remove_bias_all();
+          atomKK->modified(temperature->execution_space,temperature->datamask_modify);
+          atomKK->sync(execution_space,temperature->datamask_modify);
+        }
+      }
+
+      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType>(0,nlocal), KOKKOS_LAMBDA(const int &i) {
+        if (mask[i] & groupbit) {
+          v(i,0) /= gjfa * gjfsib * gjfsib;
+          v(i,1) /= gjfa * gjfsib * gjfsib;
+          v(i,2) /= gjfa * gjfsib * gjfsib;
+        }
+      });
+
+      if (tbiasflag) {
+        if (temperature->kokkosable) temperature->restore_bias_all();
+        else {
+          atomKK->sync(temperature->execution_space,temperature->datamask_read);
+          temperature->restore_bias_all();
+          atomKK->modified(temperature->execution_space,temperature->datamask_modify);
+          atomKK->sync(execution_space,temperature->datamask_modify);
+        }
+      }
+
+    }
+    atomKK->modified(execution_space,V_MASK);
+  }
+
+  post_force(vflag);
+
+  if (gjfflag) {
+    double dt = update->dt;
+    double ftm2v = force->ftm2v;
+    auto f = atomKK->k_f.view<DeviceType>();
+    auto v = atomKK->k_v.view<DeviceType>();
+    auto mask = atomKK->k_mask.view<DeviceType>();
+    int nlocal = atom->nlocal;
+    auto rmass = atomKK->k_rmass.view<DeviceType>();
+    auto mass = atomKK->k_mass.view<DeviceType>();
+    auto type = atomKK->k_type.view<DeviceType>();
+
+    k_lv.template sync<DeviceType>();
+    auto l_lv = d_lv;
+
+    if (atom->rmass) {
+      atomKK->sync(execution_space,V_MASK|F_MASK|MASK_MASK|RMASS_MASK);
+      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType>(0,nlocal), KOKKOS_LAMBDA(const int &i) {
+        if (mask[i] & groupbit) {
+          const double dtfm = ftm2v * 0.5 * dt / rmass[i];
+          v(i,0) += dtfm * f(i,0);
+          v(i,1) += dtfm * f(i,1);
+          v(i,2) += dtfm * f(i,2);
+          l_lv(i,0) = v(i,0);
+          l_lv(i,1) = v(i,1);
+          l_lv(i,2) = v(i,2);
+        }
+      });
+    } else {
+      atomKK->sync(execution_space,V_MASK|F_MASK|MASK_MASK|TYPE_MASK);
+      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType>(0,nlocal), KOKKOS_LAMBDA(const int &i) {
+        if (mask[i] & groupbit) {
+          const double dtfm = ftm2v * 0.5 * dt / mass[type[i]];
+          v(i,0) += dtfm * f(i,0);
+          v(i,1) += dtfm * f(i,1);
+          v(i,2) += dtfm * f(i,2);
+          l_lv(i,0) = v(i,0);
+          l_lv(i,1) = v(i,1);
+          l_lv(i,2) = v(i,2);
+        }
+      });
+    }
+    atomKK->modified(execution_space,V_MASK);
+    k_lv.template modify<DeviceType>();
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
 template<class DeviceType>
 void FixLangevinKokkos<DeviceType>::grow_arrays(int nmax)
 {
@@ -143,7 +293,6 @@ template<class DeviceType>
 void FixLangevinKokkos<DeviceType>::initial_integrate(int /*vflag*/)
 {
   atomKK->sync(execution_space,datamask_read);
-  atomKK->modified(execution_space,datamask_modify);
 
   v = atomKK->k_v.view<DeviceType>();
   f = atomKK->k_f.view<DeviceType>();
@@ -152,6 +301,8 @@ void FixLangevinKokkos<DeviceType>::initial_integrate(int /*vflag*/)
 
   FixLangevinKokkosInitialIntegrateFunctor<DeviceType> functor(this);
   Kokkos::parallel_for(nlocal,functor);
+
+  atomKK->modified(execution_space,datamask_modify);
 }
 
 template<class DeviceType>
diff --git a/src/KOKKOS/fix_langevin_kokkos.h b/src/KOKKOS/fix_langevin_kokkos.h
index fc25a0a748..0f0a00347a 100644
--- a/src/KOKKOS/fix_langevin_kokkos.h
+++ b/src/KOKKOS/fix_langevin_kokkos.h
@@ -68,6 +68,7 @@ namespace LAMMPS_NS {
 
     void cleanup_copy();
     void init() override;
+    void setup(int) override;
     void initial_integrate(int) override;
     void fused_integrate(int) override;
     void post_force(int) override;

From 1b29f3dc6ea256420de2d5ab7b1b06685020cc1f Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Thu, 12 Dec 2024 13:32:53 -0800
Subject: [PATCH 402/488] Fix another issue with gjf flag

---
 src/KOKKOS/fix_langevin_kokkos.cpp | 24 +++++++++++++++++-------
 1 file changed, 17 insertions(+), 7 deletions(-)

diff --git a/src/KOKKOS/fix_langevin_kokkos.cpp b/src/KOKKOS/fix_langevin_kokkos.cpp
index 303bcc44cb..48b28f3050 100644
--- a/src/KOKKOS/fix_langevin_kokkos.cpp
+++ b/src/KOKKOS/fix_langevin_kokkos.cpp
@@ -831,7 +831,6 @@ void FixLangevinKokkos<DeviceType>::zero_force_item(int i) const
     f(i,1) -= d_fsumall[1];
     f(i,2) -= d_fsumall[2];
   }
-
 }
 
 /* ----------------------------------------------------------------------
@@ -934,9 +933,15 @@ KOKKOS_INLINE_FUNCTION
 double FixLangevinKokkos<DeviceType>::compute_energy_item(int i) const
 {
   double my_energy = 0.0;
-  if (mask[i] & groupbit)
+  if (mask[i] & groupbit) {
+    if (gjfflag) {
+    my_energy = d_flangevin(i,0)*d_lv(i,0) + d_flangevin(i,1)*d_lv(i,1) +
+      d_flangevin(i,2)*d_lv(i,2);
+    } else {
     my_energy = d_flangevin(i,0)*v(i,0) + d_flangevin(i,1)*v(i,1) +
       d_flangevin(i,2)*v(i,2);
+    }
+  }
   return my_energy;
 }
 
@@ -949,16 +954,18 @@ void FixLangevinKokkos<DeviceType>::end_of_step()
 {
   if (!tallyflag && !gjfflag) return;
 
+  dt = update->dt;
+  ftm2v = force->ftm2v;
   v = atomKK->k_v.template view<DeviceType>();
-  f = atomKK->k_f.template view<DeviceType>();
   mask = atomKK->k_mask.template view<DeviceType>();
-
-  atomKK->sync(execution_space,V_MASK | MASK_MASK);
   int nlocal = atomKK->nlocal;
 
   energy_onestep = 0.0;
 
+  atomKK->sync(execution_space,V_MASK | MASK_MASK);
+  if (gjfflag) k_lv.template sync<DeviceType>();
   k_flangevin.template sync<DeviceType>();
+
   FixLangevinKokkosTallyEnergyFunctor<DeviceType> tally_functor(this);
   Kokkos::parallel_reduce(nlocal,tally_functor,energy_onestep);
 
@@ -973,6 +980,9 @@ void FixLangevinKokkos<DeviceType>::end_of_step()
     }
   }
 
+  atomKK->modified(execution_space,V_MASK);
+  k_lv.template modify<DeviceType>();
+
   energy += energy_onestep*update->dt;
 }
 
@@ -981,7 +991,7 @@ KOKKOS_INLINE_FUNCTION
 void FixLangevinKokkos<DeviceType>::end_of_step_item(int i) const {
   double tmp[3];
   if (mask[i] & groupbit) {
-    const double dtfm = force->ftm2v * 0.5 * dt / mass[type[i]];
+    const double dtfm = ftm2v * 0.5 * dt / mass[type[i]];
     tmp[0] = v(i,0);
     tmp[1] = v(i,1);
     tmp[2] = v(i,2);
@@ -1012,7 +1022,7 @@ void FixLangevinKokkos<DeviceType>::end_of_step_rmass_item(int i) const
 {
   double tmp[3];
   if (mask[i] & groupbit) {
-    const double dtfm = force->ftm2v * 0.5 * dt / rmass[i];
+    const double dtfm = ftm2v * 0.5 * dt / rmass[i];
     tmp[0] = v(i,0);
     tmp[1] = v(i,1);
     tmp[2] = v(i,2);

From 16e0a7788acdac870038a527f0607dc7d7e8e112 Mon Sep 17 00:00:00 2001
From: Lenz Fiedler <l.fiedler@hzdr.de>
Date: Fri, 13 Dec 2024 09:51:07 +0100
Subject: [PATCH 403/488] Now actually added the correct log

---
 examples/snap/log.10Dec24.gaussian.grid.g++.4 | 29 ++++++++++---------
 1 file changed, 15 insertions(+), 14 deletions(-)

diff --git a/examples/snap/log.10Dec24.gaussian.grid.g++.4 b/examples/snap/log.10Dec24.gaussian.grid.g++.4
index f46db86fc7..fab0236dd6 100644
--- a/examples/snap/log.10Dec24.gaussian.grid.g++.4
+++ b/examples/snap/log.10Dec24.gaussian.grid.g++.4
@@ -3,10 +3,10 @@ OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99
   using 1 OpenMP thread(s) per MPI task
 Lattice spacing in x,y,z = 3.316 3.316 3.316
 Created orthogonal box = (0 0 0) to (3.316 3.316 3.316)
-  1 by 1 by 1 MPI processor grid
+  1 by 2 by 2 MPI processor grid
 Created 2 atoms
   using lattice units in orthogonal box = (0 0 0) to (3.316 3.316 3.316)
-  create_atoms CPU = 0.004 seconds
+  create_atoms CPU = 0.003 seconds
 1 atoms in group snapgroup
 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
 Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
@@ -22,16 +22,17 @@ Neighbor list info ...
       pair build: half/bin/atomonly/newton
       stencil: half/bin/3d
       bin: standard
+WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:1202)
 Setting up Verlet run ...
   Unit style    : metal
   Current step  : 0
   Time step     : 0.001
-Per MPI rank memory allocation (min/avg/max) = 3.492 | 3.492 | 3.492 Mbytes
-   Step          Temp          E_pair         E_mol          TotEng         Press     
-         0   0              0              0              0              0            
-Loop time of 6.18e-07 on 1 procs for 0 steps with 2 atoms
+Per MPI rank memory allocation (min/avg/max) = 3.522 | 3.523 | 3.524 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press
+         0   0              0              0              0              0
+Loop time of 6.4355e-06 on 4 procs for 0 steps with 2 atoms
 
-161.8% CPU use with 1 MPI tasks x 1 OpenMP threads
+15.5% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
@@ -41,14 +42,14 @@ Neigh   | 0          | 0          | 0          |   0.0 |  0.00
 Comm    | 0          | 0          | 0          |   0.0 |  0.00
 Output  | 0          | 0          | 0          |   0.0 |  0.00
 Modify  | 0          | 0          | 0          |   0.0 |  0.00
-Other   |            | 6.18e-07   |            |       |100.00
+Other   |            | 6.435e-06  |            |       |100.00
 
-Nlocal:              2 ave           2 max           2 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:            339 ave         339 max         339 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:             64 ave          64 max          64 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
+Nlocal:            0.5 ave           1 max           0 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Nghost:          274.5 ave         275 max         274 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Neighs:             16 ave          40 max           0 min
+Histogram: 2 0 0 0 0 0 1 0 0 1
 
 Total # of neighbors = 64
 Ave neighs/atom = 32

From 2c1447dec6062ed58cfbce0e3a16f46d45fbbe89 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Fri, 13 Dec 2024 09:22:07 -0700
Subject: [PATCH 404/488] Fix more issues

---
 src/KOKKOS/fix_langevin_kokkos.cpp | 28 +++++++++++++++-------------
 src/fix_langevin.cpp               |  2 +-
 2 files changed, 16 insertions(+), 14 deletions(-)

diff --git a/src/KOKKOS/fix_langevin_kokkos.cpp b/src/KOKKOS/fix_langevin_kokkos.cpp
index 48b28f3050..c1d1a82696 100644
--- a/src/KOKKOS/fix_langevin_kokkos.cpp
+++ b/src/KOKKOS/fix_langevin_kokkos.cpp
@@ -52,11 +52,11 @@ FixLangevinKokkos<DeviceType>::FixLangevinKokkos(LAMMPS *lmp, int narg, char **a
   memoryKK->create_kokkos(k_gfactor2,gfactor2,ntypes+1,"langevin:gfactor2");
   memoryKK->create_kokkos(k_ratio,ratio,ntypes+1,"langevin:ratio");
   d_gfactor1 = k_gfactor1.template view<DeviceType>();
-  h_gfactor1 = k_gfactor1.template view<LMPHostType>();
+  h_gfactor1 = k_gfactor1.h_view;
   d_gfactor2 = k_gfactor2.template view<DeviceType>();
-  h_gfactor2 = k_gfactor2.template view<LMPHostType>();
+  h_gfactor2 = k_gfactor2.h_view;
   d_ratio = k_ratio.template view<DeviceType>();
-  h_ratio = k_ratio.template view<LMPHostType>();
+  h_ratio = k_ratio.h_view;
 
   // optional args
   for (int i = 1; i <= ntypes; i++) ratio[i] = 1.0;
@@ -75,7 +75,7 @@ FixLangevinKokkos<DeviceType>::FixLangevinKokkos(LAMMPS *lmp, int narg, char **a
 
   if (zeroflag) {
     k_fsumall = tdual_double_1d_3n("langevin:fsumall");
-    h_fsumall = k_fsumall.template view<LMPHostType>();
+    h_fsumall = k_fsumall.h_view;
     d_fsumall = k_fsumall.template view<DeviceType>();
   }
 
@@ -281,10 +281,10 @@ void FixLangevinKokkos<DeviceType>::grow_arrays(int nmax)
 {
   memoryKK->grow_kokkos(k_franprev,franprev,nmax,3,"langevin:franprev");
   d_franprev = k_franprev.template view<DeviceType>();
-  h_franprev = k_franprev.template view<LMPHostType>();
+  h_franprev = k_franprev.h_view;
   memoryKK->grow_kokkos(k_lv,lv,nmax,3,"langevin:lv");
   d_lv = k_lv.template view<DeviceType>();
-  h_lv = k_lv.template view<LMPHostType>();
+  h_lv = k_lv.h_view;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -373,7 +373,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int /*vflag*/)
       maxatom1 = atomKK->nmax;
       memoryKK->create_kokkos(k_flangevin,flangevin,maxatom1,3,"langevin:flangevin");
       d_flangevin = k_flangevin.template view<DeviceType>();
-      h_flangevin = k_flangevin.template view<LMPHostType>();
+      h_flangevin = k_flangevin.h_view;
     }
   }
 
@@ -935,11 +935,11 @@ double FixLangevinKokkos<DeviceType>::compute_energy_item(int i) const
   double my_energy = 0.0;
   if (mask[i] & groupbit) {
     if (gjfflag) {
-    my_energy = d_flangevin(i,0)*d_lv(i,0) + d_flangevin(i,1)*d_lv(i,1) +
-      d_flangevin(i,2)*d_lv(i,2);
+      my_energy = d_flangevin(i,0)*d_lv(i,0) + d_flangevin(i,1)*d_lv(i,1) +
+        d_flangevin(i,2)*d_lv(i,2);
     } else {
-    my_energy = d_flangevin(i,0)*v(i,0) + d_flangevin(i,1)*v(i,1) +
-      d_flangevin(i,2)*v(i,2);
+      my_energy = d_flangevin(i,0)*v(i,0) + d_flangevin(i,1)*v(i,1) +
+        d_flangevin(i,2)*v(i,2);
     }
   }
   return my_energy;
@@ -966,8 +966,10 @@ void FixLangevinKokkos<DeviceType>::end_of_step()
   if (gjfflag) k_lv.template sync<DeviceType>();
   k_flangevin.template sync<DeviceType>();
 
-  FixLangevinKokkosTallyEnergyFunctor<DeviceType> tally_functor(this);
-  Kokkos::parallel_reduce(nlocal,tally_functor,energy_onestep);
+  if (tallyflag) {
+    FixLangevinKokkosTallyEnergyFunctor<DeviceType> tally_functor(this);
+    Kokkos::parallel_reduce(nlocal,tally_functor,energy_onestep);
+  }
 
   if (gjfflag) {
     if (rmass.data()) {
diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp
index 7339ddada1..f43f429e5b 100644
--- a/src/fix_langevin.cpp
+++ b/src/fix_langevin.cpp
@@ -499,7 +499,7 @@ void FixLangevin::post_force(int /*vflag*/)
             else          post_force_templated<1,0,0,0,0,0>();
   else
     if (gjfflag)
-      if (tallyflag  || osflag)
+      if (tallyflag || osflag)
         if (tbiasflag == BIAS)
           if (rmass)
             if (zeroflag) post_force_templated<0,1,1,1,1,1>();

From 8cf03b0b1c12a05678dab6429348155641931e16 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Wed, 18 Dec 2024 15:59:42 -0700
Subject: [PATCH 405/488] Fix memory corruption in comm_tiled_kokkos

---
 src/KOKKOS/comm_tiled_kokkos.cpp | 44 +++++++++++++++++---------------
 src/KOKKOS/comm_tiled_kokkos.h   | 11 ++++----
 src/KOKKOS/memory_kokkos.h       | 40 ++++++++++++++++++-----------
 src/comm_tiled.cpp               |  3 ++-
 src/comm_tiled.h                 |  2 +-
 5 files changed, 57 insertions(+), 43 deletions(-)

diff --git a/src/KOKKOS/comm_tiled_kokkos.cpp b/src/KOKKOS/comm_tiled_kokkos.cpp
index afddc079f4..7222ed4fb2 100644
--- a/src/KOKKOS/comm_tiled_kokkos.cpp
+++ b/src/KOKKOS/comm_tiled_kokkos.cpp
@@ -37,6 +37,8 @@ static constexpr int BUFEXTRA = 1000;
 CommTiledKokkos::CommTiledKokkos(LAMMPS *_lmp) : CommTiled(_lmp)
 {
   sendlist = nullptr;
+  maxsendlist = nullptr;
+  nprocmaxtot = 0;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -49,6 +51,8 @@ CommTiledKokkos::CommTiledKokkos(LAMMPS *_lmp) : CommTiled(_lmp)
 CommTiledKokkos::CommTiledKokkos(LAMMPS *_lmp, Comm *oldcomm) : CommTiled(_lmp,oldcomm)
 {
   sendlist = nullptr;
+  maxsendlist = nullptr;
+  nprocmaxtot = 0;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -56,7 +60,9 @@ CommTiledKokkos::CommTiledKokkos(LAMMPS *_lmp, Comm *oldcomm) : CommTiled(_lmp,o
 CommTiledKokkos::~CommTiledKokkos()
 {
   memoryKK->destroy_kokkos(k_sendlist,sendlist);
+  memory->destroy(maxsendlist);
   sendlist = nullptr;
+  maxsendlist = nullptr;
   buf_send = nullptr;
   buf_recv = nullptr;
 }
@@ -657,12 +663,11 @@ void CommTiledKokkos::grow_list(int iswap, int iwhich, int n)
   k_sendlist.sync<LMPHostType>();
   k_sendlist.modify<LMPHostType>();
 
-  if (size > (int)k_sendlist.extent(2)) {
-    memoryKK->grow_kokkos(k_sendlist,sendlist,maxswap,maxsend,size,"comm:sendlist");
+  memoryKK->grow_kokkos(k_sendlist,sendlist,maxswap,nprocmaxtot,size,"comm:sendlist");
 
-    for (int i = 0; i < maxswap; i++)
-      maxsendlist[iswap][iwhich] = size;
-  }
+  for (int i = 0; i < maxswap; i++)
+    for (int j = 0; j < nprocmaxtot; j++)
+      maxsendlist[i][j] = size;
 }
 
 /* ----------------------------------------------------------------------
@@ -692,24 +697,23 @@ void CommTiledKokkos::grow_swap_send(int i, int n, int /*nold*/)
   memory->destroy(sendbox_multiold[i]);
   memory->create(sendbox_multiold[i],n,atom->ntypes+1,6,"comm:sendbox_multiold");
 
-  delete [] maxsendlist[i];
-  maxsendlist[i] = new int[n];
-
-  for (int j = 0; j < n; j++)
-    maxsendlist[i][j] = BUFMIN;
-
-  if (sendlist && !k_sendlist.d_view.data()) {
-    for (int ii = 0; ii < maxswap; ii++) {
-      if (sendlist[ii]) {
-        for (int jj = 0; jj < nprocmax[ii]; jj++)
-          memory->destroy(sendlist[ii][jj]);
-        delete [] sendlist[ii];
-      }
-    }
+  if (sendlist && !k_sendlist.h_view.data()) {
     delete [] sendlist;
+    delete [] maxsendlist;
+
+    sendlist = nullptr;
+    maxsendlist = nullptr;
   } else {
     memoryKK->destroy_kokkos(k_sendlist,sendlist);
+    memory->destroy(maxsendlist);
   }
 
-  memoryKK->create_kokkos(k_sendlist,sendlist,maxswap,n,BUFMIN,"comm:sendlist");
+  nprocmaxtot = MAX(nprocmaxtot,n);
+
+  memoryKK->create_kokkos(k_sendlist,sendlist,maxswap,nprocmaxtot,BUFMIN,"comm:sendlist");
+  memory->create(maxsendlist,maxswap,nprocmaxtot,"comm:maxsendlist");
+
+  for (int i = 0; i < maxswap; i++)
+    for (int j = 0; j < nprocmaxtot; j++)
+      maxsendlist[i][j] = BUFMIN;
 }
diff --git a/src/KOKKOS/comm_tiled_kokkos.h b/src/KOKKOS/comm_tiled_kokkos.h
index ef226489c8..67036e0a2f 100644
--- a/src/KOKKOS/comm_tiled_kokkos.h
+++ b/src/KOKKOS/comm_tiled_kokkos.h
@@ -64,18 +64,17 @@ class CommTiledKokkos : public CommTiled {
   template<class DeviceType> void reverse_comm_device();
 
  protected:
+  int nprocmaxtot;
 
   DAT::tdual_int_3d k_sendlist;
-  //DAT::tdual_int_scalar k_total_send;
   DAT::tdual_xfloat_2d k_buf_send,k_buf_recv;
-  //DAT::tdual_int_scalar k_count;
 
-  void grow_send(int, int) override;
-  void grow_recv(int, int flag = 0) override;
+  void grow_send(int, int) override;             // reallocate send buffer
+  void grow_recv(int, int flag = 0) override;    // free/allocate recv buffer
   void grow_send_kokkos(int, int, ExecutionSpace space = Host);
   void grow_recv_kokkos(int, int, ExecutionSpace space = Host);
-  void grow_list(int, int, int) override;
-  void grow_swap_send(int, int, int) override;     // grow swap arrays for send and recv
+  void grow_list(int, int, int) override;        // reallocate sendlist for one swap/proc
+  void grow_swap_send(int, int, int) override;   // grow swap arrays for send and recv
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/KOKKOS/memory_kokkos.h b/src/KOKKOS/memory_kokkos.h
index 026c8afcb4..c194cc173f 100644
--- a/src/KOKKOS/memory_kokkos.h
+++ b/src/KOKKOS/memory_kokkos.h
@@ -221,15 +221,19 @@ TYPE create_kokkos(TYPE &data, typename TYPE::value_type ***&array,
                    int n1, int n2, int n3, const char *name)
 {
   data = TYPE(std::string(name),n1,n2,n3);
-  bigint nbytes = ((bigint) sizeof(typename TYPE::value_type **)) * n1;
+  bigint nbytes = ((bigint) sizeof(typename TYPE::value_type *)) * n1 * n2;
+  typename TYPE::value_type **plane = (typename TYPE::value_type **) smalloc(nbytes,name);
+  nbytes = ((bigint) sizeof(typename TYPE::value_type **)) * n1;
   array = (typename TYPE::value_type ***) smalloc(nbytes,name);
 
+  bigint m;
   for (int i = 0; i < n1; i++) {
     if (n2 == 0) {
       array[i] = nullptr;
     } else {
-      nbytes = ((bigint) sizeof(typename TYPE::value_type *)) * n2;
-      array[i] = (typename TYPE::value_type **) smalloc(nbytes,name);
+      m = ((bigint) i) * n2;
+      array[i] = &plane[m];
+
       for (int j = 0; j < n2; j++) {
         if (n3 == 0)
            array[i][j] = nullptr;
@@ -248,15 +252,19 @@ template <typename TYPE, typename HTYPE>
 {
   data = TYPE(std::string(name),n1,n2);
   h_data = Kokkos::create_mirror_view(data);
-  bigint nbytes = ((bigint) sizeof(typename TYPE::value_type **)) * n1;
+  bigint nbytes = ((bigint) sizeof(typename TYPE::value_type *)) * n1 * n2;
+  typename TYPE::value_type **plane = (typename TYPE::value_type **) smalloc(nbytes,name);
+  nbytes = ((bigint) sizeof(typename TYPE::value_type **)) * n1;
   array = (typename TYPE::value_type ***) smalloc(nbytes,name);
 
+  bigint m;
   for (int i = 0; i < n1; i++) {
     if (n2 == 0) {
       array[i] = nullptr;
     } else {
-      nbytes = ((bigint) sizeof(typename TYPE::value_type *)) * n2;
-      array[i] = (typename TYPE::value_type **) smalloc(nbytes,name);
+      m = ((bigint) i) * n2;
+      array[i] = &plane[m];
+
       for (int j = 0; j < n2; j++) {
         if (n3 == 0)
            array[i][j] = nullptr;
@@ -288,15 +296,19 @@ TYPE grow_kokkos(TYPE &data, typename TYPE::value_type ***&array,
 {
   if (array == nullptr) return create_kokkos(data,array,n1,n2,n3,name);
   data.resize(n1,n2,n3);
-  bigint nbytes = ((bigint) sizeof(typename TYPE::value_type **)) * n1;
-  array = (typename TYPE::value_type ***) smalloc(nbytes,name);
+  bigint nbytes = ((bigint) sizeof(typename TYPE::value_type *)) * n1 * n2;
+  typename TYPE::value_type **plane = (typename TYPE::value_type **) srealloc(array[0],nbytes,name);
+  nbytes = ((bigint) sizeof(typename TYPE::value_type **)) * n1;
+  array = (typename TYPE::value_type ***) srealloc(array,nbytes,name);
 
+  bigint m;
   for (int i = 0; i < n1; i++) {
     if (n2 == 0) {
       array[i] = nullptr;
     } else {
-      nbytes = ((bigint) sizeof(typename TYPE::value_type *)) * n2;
-      array[i] = (typename TYPE::value_type **) smalloc(nbytes,name);
+      m = ((bigint) i) * n2;
+      array[i] = &plane[m];
+
       for (int j = 0; j < n2; j++) {
         if (n3 == 0)
            array[i][j] = nullptr;
@@ -316,10 +328,9 @@ template <typename TYPE>
 void destroy_kokkos(TYPE data, typename TYPE::value_type*** &array)
 {
   if (array == nullptr) return;
-  int n1 = data.extent(0);
-  for (int i = 0; i < n1; ++i)
-    sfree(array[i]);
   data = TYPE();
+
+  sfree(array[0]);
   sfree(array);
   array = nullptr;
 }
@@ -411,7 +422,7 @@ template <typename TYPE>
 TYPE create_kokkos(TYPE &data, int n1, int n2, int n3, int n4, int n5 , int n6 ,const char *name)
 {
   data = TYPE();
-  data = TYPE(std::string(name) ,n1,n2,n3,n4,n5,n6);
+  data = TYPE(std::string(name),n1,n2,n3,n4,n5,n6);
   return data;
 }
 
@@ -420,4 +431,3 @@ TYPE create_kokkos(TYPE &data, int n1, int n2, int n3, int n4, int n5 , int n6 ,
 }
 
 #endif
-
diff --git a/src/comm_tiled.cpp b/src/comm_tiled.cpp
index e8b5d19fa5..bc4674a6b6 100644
--- a/src/comm_tiled.cpp
+++ b/src/comm_tiled.cpp
@@ -2507,7 +2507,8 @@ void CommTiled::deallocate_swap(int n)
     memory->destroy(sendbox_multi[i]);
     memory->destroy(sendbox_multiold[i]);
 
-    delete [] maxsendlist[i];
+    if (maxsendlist)
+      delete [] maxsendlist[i];
 
     if (sendlist && sendlist[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 64b80d8d18..751a74d1b7 100644
--- a/src/comm_tiled.h
+++ b/src/comm_tiled.h
@@ -153,7 +153,7 @@ class CommTiled : public Comm {
   virtual void grow_swap_send(int, int, int);    // grow swap arrays for send and recv
   void grow_swap_send_multi(int, int);           // grow multi swap arrays for send and recv
   void grow_swap_recv(int, int);
-  void deallocate_swap(int);    // deallocate swap arrays
+  void deallocate_swap(int);                     // deallocate swap arrays
 };
 
 }    // namespace LAMMPS_NS

From bff2e64bbc60833b3a1af7b91763683f6c12151b Mon Sep 17 00:00:00 2001
From: Lenz Fiedler <l.fiedler@hzdr.de>
Date: Thu, 19 Dec 2024 10:06:53 +0100
Subject: [PATCH 406/488] Docs and example updates by Aidan Thompson

I did NOT author this commit, I am only pushing it because for some reason, Github does not permit Aidan to do so

Co-authored-by: Aidan Thompson <athomps@sandia.gov>
---
 doc/src/Commands_compute.rst                  |  5 +-
 doc/src/compute.rst                           |  1 +
 doc/src/compute_gaussian_grid_local.rst       | 56 ++++++-----
 doc/src/compute_sna_atom.rst                  | 31 +++---
 doc/utils/sphinx-config/false_positives.txt   |  2 +
 examples/snap/README.md                       |  6 ++
 examples/snap/in.gaussian.grid                | 10 +-
 examples/snap/in.snap.grid.triclinic          |  1 -
 examples/snap/log.10Dec24.gaussian.grid.g++.1 | 96 ++++++++++++++++---
 examples/snap/log.10Dec24.gaussian.grid.g++.4 | 96 ++++++++++++++++---
 10 files changed, 232 insertions(+), 72 deletions(-)

diff --git a/doc/src/Commands_compute.rst b/doc/src/Commands_compute.rst
index fd68ce3e39..7c73583a4f 100644
--- a/doc/src/Commands_compute.rst
+++ b/doc/src/Commands_compute.rst
@@ -58,6 +58,7 @@ KOKKOS, o = OPENMP, t = OPT.
    * :doc:`fep/ta <compute_fep_ta>`
    * :doc:`force/tally <compute_tally>`
    * :doc:`fragment/atom <compute_cluster_atom>`
+   * :doc:`gaussian/grid/local (k) <compute_gaussian_grid_local>`
    * :doc:`global/atom <compute_global_atom>`
    * :doc:`group/group <compute_group_group>`
    * :doc:`gyration <compute_gyration>`
@@ -140,8 +141,8 @@ KOKKOS, o = OPENMP, t = OPT.
    * :doc:`smd/vol <compute_smd_vol>`
    * :doc:`snap <compute_sna_atom>`
    * :doc:`sna/atom <compute_sna_atom>`
-   * :doc:`sna/grid <compute_sna_atom>`
-   * :doc:`sna/grid/local <compute_sna_atom>`
+   * :doc:`sna/grid (k) <compute_sna_atom>`
+   * :doc:`sna/grid/local (k) <compute_sna_atom>`
    * :doc:`snad/atom <compute_sna_atom>`
    * :doc:`snav/atom <compute_sna_atom>`
    * :doc:`sph/e/atom <compute_sph_e_atom>`
diff --git a/doc/src/compute.rst b/doc/src/compute.rst
index 082f93a6c4..9a8a1734fb 100644
--- a/doc/src/compute.rst
+++ b/doc/src/compute.rst
@@ -236,6 +236,7 @@ The individual style names on the :doc:`Commands compute <Commands_compute>` pag
 * :doc:`fep/ta <compute_fep_ta>` - compute free energies for a test area perturbation
 * :doc:`force/tally <compute_tally>` - force between two groups of atoms via the tally callback mechanism
 * :doc:`fragment/atom <compute_cluster_atom>` - fragment ID for each atom
+* :doc:`gaussian/grid/local <compute_gaussian_grid_local>` - local array of Gaussian atomic contributions on a regular grid
 * :doc:`global/atom <compute_global_atom>` - assign global values to each atom from arrays of global values
 * :doc:`group/group <compute_group_group>` - energy/force between two groups of atoms
 * :doc:`gyration <compute_gyration>` - radius of gyration of group of atoms
diff --git a/doc/src/compute_gaussian_grid_local.rst b/doc/src/compute_gaussian_grid_local.rst
index 226402bc22..45ef6642c9 100644
--- a/doc/src/compute_gaussian_grid_local.rst
+++ b/doc/src/compute_gaussian_grid_local.rst
@@ -1,38 +1,31 @@
-.. index:: compute sna/atom
-.. index:: compute snad/atom
-.. index:: compute snav/atom
-.. index:: compute snap
-.. index:: compute sna/grid
-.. index:: compute sna/grid/local
-
+.. index:: compute gaussian/grid/local
+.. index:: compute gaussian/grid/local/kk
 
 compute gaussian/grid/local command
 ===================================
 
-compute gaussian/grid/local/kk command
-======================================
+Accelerator Variants: *gaussian/grid/local/kk*
 
 Syntax
 """"""
 
 .. code-block:: LAMMPS
 
-   compute ID group-ID gaussian/grid nx ny nz rcutfac R_1 R_2 ...  R_1 R_2 ... sigma_1 sigma_2
-   compute ID group-ID gaussian/grid/local nx ny nz rcutfac  R_1 R_2 ... sigma_1 sigma_2
+   compute ID group-ID gaussian/grid/local grid nx ny nz rcutfac  R_1 R_2 ... sigma_1 sigma_2
 
 * ID, group-ID are documented in :doc:`compute <compute>` command
-* sna/atom = style name of this compute command
-* rcutfac = scale factor applied to all cutoff radii (positive real)
-* sigma_1, sigma_2,... = Gaussian broadening, one for each type (positive real)
-* R_1, R_2,... = list of cutoff radii, one for each type (distance units)
-* nx, ny, nz = number of grid points in x, y, and z directions (positive integer)
+* gaussian/grid/local = style name of this compute command
+* *grid* values = nx, ny, nz, number of grid points in x, y, and z directions (positive integer)
+* *rcutfac* = scale factor applied to all cutoff radii (positive real)
+* *R_1, R_2,...* = list of cutoff radii, one for each type (distance units)
+* *sigma_1, sigma_2,...* = Gaussian widths, one for each type (distance units)
 
 Examples
 """"""""
 
 .. code-block:: LAMMPS
 
-    compute ggrid all gaussian/grid/local  grid 40 40 40  4.0  0.5 0.5  0.4 0.4
+    compute mygrid all gaussian/grid/local grid 40 40 40 4.0 0.5 0.5 0.4 0.4
 
 Description
 """""""""""
@@ -40,14 +33,14 @@ Description
 Define a computation that calculates a Gaussian representation of the ionic
 structure. This representation is used for the efficient evaluation
 of quantities related to the structure factor in a grid-based workflow,
-such as the ML-DFT workflow MALA :ref:`(Ellis)) <Ellis2021>`, for which it was originally
+such as the ML-DFT workflow MALA :ref:`(Ellis) <Ellis2021b>`, for which it was originally
 implemented. Usage of the workflow is described in a separate publication :ref:`(Fiedler) <Fiedler2023>`.
 
-For each atomic species, a separate sum of Gaussians is calculated, using
-a separate Gaussian broadening per species. The computation
+For each LAMMPS type, a separate sum of Gaussians is calculated, using
+a separate Gaussian broadening per type. The computation
 is always performed on the numerical grid, no atom-based version of this
 compute exists. The Gaussian representation can only be executed in a local
-fashion, thus the output array only contains  rows for grid points
+fashion, thus the output array only contains rows for grid points
 that are local to the processor subdomain. The layout of the grid is the same
 as for the see :doc:`sna/grid/local <compute_sna_atom>` command.
 
@@ -56,10 +49,14 @@ local grid points, looping over the global index *ix* fastest,
 then *iy*, and *iz* slowest.  Each row of the array contains
 the global indexes *ix*, *iy*, and *iz* first, followed by the *x*, *y*,
 and *z* coordinates of the grid point, followed by the values of the Gaussians
-(one floating point number per species per grid point).
+(one floating point number per type per grid point).
 
-Computation of these Gaussians can be accelerated via Kokkos through the
-*gaussian/grid/local/kk* command.
+----------
+
+
+.. include:: accel_styles.rst
+
+	     
 
 ----------
 
@@ -69,10 +66,11 @@ Output info
 Compute *gaussian/grid/local* evaluates a local array.
 The array contains one row for each of the
 local grid points, looping over the global index *ix* fastest,
-then *iy*, and *iz* slowest.  Each row of the array contains
-the global indexes *ix*, *iy*, and *iz* first, followed by the *x*, *y*,
-and *z* coordinates of the grid point, followed by the values of the Gaussians
-(one floating point number per species per grid point).
+then *iy*, and *iz* slowest.  The array contains math :math:`ntypes+6` columns,
+where *ntypes* is the number of LAMMPS types. The first three columns are
+the global indexes *ix*, *iy*, and *iz*, followed by the *x*, *y*,
+and *z* coordinates of the grid point, followed by the *ntypes* columns
+containing the values of the Gaussians for each type.
 
 Restrictions
 """"""""""""
@@ -88,7 +86,7 @@ Related commands
 
 ----------
 
-.. _Ellis2021:
+.. _Ellis2021b:
 
 **(Ellis)** Ellis, Fiedler, Popoola, Modine, Stephens, Thompson, Cangi, Rajamanickam, `Phys. Rev. B, 104, 035120, (2021) <https://doi.org/10.1103/PhysRevB.104.035120>`_
 
diff --git a/doc/src/compute_sna_atom.rst b/doc/src/compute_sna_atom.rst
index 28611ae3a7..2079234ddf 100644
--- a/doc/src/compute_sna_atom.rst
+++ b/doc/src/compute_sna_atom.rst
@@ -3,7 +3,9 @@
 .. index:: compute snav/atom
 .. index:: compute snap
 .. index:: compute sna/grid
+.. index:: compute sna/grid/kk
 .. index:: compute sna/grid/local
+.. index:: compute sna/grid/local/kk
 
 compute sna/atom command
 ========================
@@ -26,8 +28,7 @@ compute sna/grid/kk command
 compute sna/grid/local command
 ==============================
 
-compute sna/grid/local/kk command
-=================================
+Accelerator Variants: *sna/grid/local/kk*
 
 Syntax
 """"""
@@ -39,17 +40,17 @@ Syntax
    compute ID group-ID snav/atom rcutfac rfac0 twojmax R_1 R_2 ... w_1 w_2 ... keyword values ...
    compute ID group-ID snap rcutfac rfac0 twojmax R_1 R_2 ... w_1 w_2 ... keyword values ...
    compute ID group-ID snap rcutfac rfac0 twojmax R_1 R_2 ... w_1 w_2 ... keyword values ...
-   compute ID group-ID sna/grid nx ny nz rcutfac rfac0 twojmax R_1 R_2 ... w_1 w_2 ... keyword values ...
-   compute ID group-ID sna/grid/local nx ny nz rcutfac rfac0 twojmax R_1 R_2 ... w_1 w_2 ... keyword values ...
+   compute ID group-ID sna/grid grid nx ny nz rcutfac rfac0 twojmax R_1 R_2 ... w_1 w_2 ... keyword values ...
+   compute ID group-ID sna/grid/local grid nx ny nz rcutfac rfac0 twojmax R_1 R_2 ... w_1 w_2 ... keyword values ...
 
 * ID, group-ID are documented in :doc:`compute <compute>` command
 * sna/atom = style name of this compute command
-* rcutfac = scale factor applied to all cutoff radii (positive real)
-* rfac0 = parameter in distance to angle conversion (0 < rcutfac < 1)
-* twojmax = band limit for bispectrum components (non-negative integer)
-* R_1, R_2,... = list of cutoff radii, one for each type (distance units)
-* w_1, w_2,... = list of neighbor weights, one for each type
-* nx, ny, nz = number of grid points in x, y, and z directions (positive integer)
+* *rcutfac* = scale factor applied to all cutoff radii (positive real)
+* *rfac0* = parameter in distance to angle conversion (0 < rcutfac < 1)
+* *twojmax* = band limit for bispectrum components (non-negative integer)
+* *R_1, R_2,...* = list of cutoff radii, one for each type (distance units)
+* *w_1, w_2,...* = list of neighbor weights, one for each type
+* *grid* values = nx, ny, nz, number of grid points in x, y, and z directions (positive integer)
 * zero or more keyword/value pairs may be appended
 * keyword = *rmin0* or *switchflag* or *bzeroflag* or *quadraticflag* or *chem* or *bnormflag* or *wselfallflag* or *bikflag* or *switchinnerflag* or *sinner* or *dinner* or *dgradflag* or *nnn* or *wmode* or *delta*
 
@@ -109,7 +110,7 @@ Examples
    compute snap all snap 1.4 0.95 6 2.0 1.0
    compute snap all snap 1.0 0.99363 6 3.81 3.83 1.0 0.93 chem 2 0 1
    compute snap all snap 1.0 0.99363 6 3.81 3.83 1.0 0.93 switchinnerflag 1 sinner 1.35 1.6 dinner 0.25 0.3
-   compute bgrid all sna/grid/local 200 200 200 1.4 0.95 6 2.0 1.0
+   compute bgrid all sna/grid/local grid 200 200 200 1.4 0.95 6 2.0 1.0
    compute bnnn all sna/atom 9.0 0.99363 8 0.5 1.0 rmin0 0.0 nnn 24 wmode 1 delta 0.2
 
 Description
@@ -259,7 +260,7 @@ et al. <Ellis2021>`) Neighbor atoms not in the group do not contribute
 to the bispectrum components of the grid points. The distance cutoff
 :math:`R_{ii'}` assumes that *i* has the same type as the neighbor atom
 *i'*. Both computes can be hardware accelerated with Kokkos by using the
-*sna/grid/kk* and *sna/grid/local/kk* coammnds, respectively.
+*sna/grid/kk* and *sna/grid/local/kk* commands, respectively.
 
 Compute *sna/grid* calculates a global array containing bispectrum
 components for a regular grid of points.
@@ -470,6 +471,12 @@ fluctuations in the resulting local atomic environment fingerprint.  The
 detailed formalism is given in the paper by Lafourcade et
 al. :ref:`(Lafourcade) <Lafourcade2023_2>`.
 
+----------
+
+
+.. include:: accel_styles.rst
+
+	     
 ----------
 
 Output info
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 8e601d6c16..34e56539fc 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -3360,6 +3360,7 @@ Schilfgarde
 Schimansky
 Schiotz
 Schlitter
+Schmerler
 Schmid
 Schnieders
 Schoen
@@ -4021,6 +4022,7 @@ VMDARCH
 VMDHOME
 vn
 Voigt
+Vogel
 volfactor
 Volkov
 Volpe
diff --git a/examples/snap/README.md b/examples/snap/README.md
index 305f920ae8..1df24acf1f 100644
--- a/examples/snap/README.md
+++ b/examples/snap/README.md
@@ -9,5 +9,11 @@ in.snap.Mo_Chen                   # SNAP linear Mo potential
 in.snap.compute                   # SNAP compute for training a linear model
 in.snap.compute.quadratic         # SNAP compute for training a quadratic model
 in.snap.scale.Ni_Zuo_JCPA2020     # SNAP linear Ni potential with thermodynamic integration (fix adapt scale)
+in.C_SNAP                         # SNAP carbon potential
 
 compute_snap_dgrad.py             # SNAP compute with dgradflag (dBi/dRj) for training a non-linear model
+
+in.snap.grid                      # SNAP descriptors on a grid
+in.snap.grid.triclinic            # SNAP descriptors on a grid, triclinic
+in.gaussian.grid                  # Gaussian descriptors on a grid
+
diff --git a/examples/snap/in.gaussian.grid b/examples/snap/in.gaussian.grid
index 9caa61e455..48aeec1632 100644
--- a/examples/snap/in.gaussian.grid
+++ b/examples/snap/in.gaussian.grid
@@ -4,6 +4,7 @@
 # sitting on an atom of type 1 or 2:
 # val1 = 1.0/(0.1355*sqrt(2.0*pi))**3 = 25.5219
 # val2 = 1.0/(0.2   *sqrt(2.0*pi))**3 = 7.93670
+# These values are extracted to the log file
 # 
 
 variable 	nrep index 1
@@ -36,7 +37,6 @@ mass 		* 180.88
 
 # define atom compute and grid compute
 
-group 		snapgroup type 1
 variable 	rcutfac equal 4.67637
 variable 	radelem1 equal 0.5
 variable 	radelem2 equal 0.5
@@ -57,10 +57,12 @@ compute 	mygridlocal all gaussian/grid/local grid ${ngrid} ${ngrid} ${ngrid} &
 
 # define output
 
-dump 1 all local 1000 dump.glocal c_mygridlocal[*]
-dump 2 all custom 1000 dump.gatom id x y z
+dump		1 all local 1000 dump.glocal c_mygridlocal[*]
+dump 		2 all custom 1000 dump.gatom id x y z
+compute		val1 all reduce max c_mygridlocal[7] inputs local
+compute		val2 all reduce max c_mygridlocal[8] inputs local
+thermo_style	custom step c_val1 c_val2
 
 # run
 
 run		0
-
diff --git a/examples/snap/in.snap.grid.triclinic b/examples/snap/in.snap.grid.triclinic
index 95a14f3bb4..59063f576e 100644
--- a/examples/snap/in.snap.grid.triclinic
+++ b/examples/snap/in.snap.grid.triclinic
@@ -47,7 +47,6 @@ lattice		custom $a &
 		basis 0.0 0.0 0.5 &
 		spacing 1 1 1
 
-box 		tilt large
 region		box prism 0 ${nx} 0 ${ny} 0 ${nz} ${ny} ${nz} ${nz}
 create_box	1 box
 create_atoms	1 box
diff --git a/examples/snap/log.10Dec24.gaussian.grid.g++.1 b/examples/snap/log.10Dec24.gaussian.grid.g++.1
index 230008ec97..b158ac07d0 100644
--- a/examples/snap/log.10Dec24.gaussian.grid.g++.1
+++ b/examples/snap/log.10Dec24.gaussian.grid.g++.1
@@ -1,13 +1,89 @@
-LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-57-gf93dd3273d)
+LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-59-g16e0a7788a)
 OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
   using 1 OpenMP thread(s) per MPI task
+# Demonstrate calculation of Gaussian descriptors on a grid
+# for a cell with two atoms of type 1 and type 2.
+# The output in dump.glocal shows that for grid points
+# sitting on an atom of type 1 or 2:
+# val1 = 1.0/(0.1355*sqrt(2.0*pi))**3 = 25.5219
+# val2 = 1.0/(0.2   *sqrt(2.0*pi))**3 = 7.93670
+# These values are extracted to the log file
+#
+
+variable 	nrep index 1
+variable 	a index 3.316
+variable 	ngrid index 2
+
+units		metal
+atom_modify	map hash
+
+# generate the box and atom positions using a BCC lattice
+
+variable       	nx equal ${nrep}
+variable       	nx equal 1
+variable 	ny equal ${nrep}
+variable 	ny equal 1
+variable 	nz equal ${nrep}
+variable 	nz equal 1
+
+boundary	p p p
+
+lattice		custom $a 		a1 1 0 0 		a2 0 1 0  		a3 0 0 1 		basis 0 0 0 		basis 0.5 0.5 0.5
+lattice		custom 3.316 		a1 1 0 0 		a2 0 1 0  		a3 0 0 1 		basis 0 0 0 		basis 0.5 0.5 0.5
 Lattice spacing in x,y,z = 3.316 3.316 3.316
+region		box block 0 ${nx} 0 ${ny} 0 ${nz}
+region		box block 0 1 0 ${ny} 0 ${nz}
+region		box block 0 1 0 1 0 ${nz}
+region		box block 0 1 0 1 0 1
+create_box	2 box
 Created orthogonal box = (0 0 0) to (3.316 3.316 3.316)
   1 by 1 by 1 MPI processor grid
+create_atoms	1 box basis 1 1 basis 2 2
 Created 2 atoms
   using lattice units in orthogonal box = (0 0 0) to (3.316 3.316 3.316)
-  create_atoms CPU = 0.002 seconds
-1 atoms in group snapgroup
+  create_atoms CPU = 0.001 seconds
+
+mass 		* 180.88
+
+# define atom compute and grid compute
+
+variable 	rcutfac equal 4.67637
+variable 	radelem1 equal 0.5
+variable 	radelem2 equal 0.5
+variable	sigmaelem1 equal 0.1355
+variable	sigmaelem2 equal 0.2
+variable 	gaussian_options string 		"${rcutfac} ${radelem1} ${radelem2} ${sigmaelem1} ${sigmaelem2}"
+4.67637 ${radelem1} ${radelem2} ${sigmaelem1} ${sigmaelem2}
+4.67637 0.5 ${radelem2} ${sigmaelem1} ${sigmaelem2}
+4.67637 0.5 0.5 ${sigmaelem1} ${sigmaelem2}
+4.67637 0.5 0.5 0.1355 ${sigmaelem2}
+4.67637 0.5 0.5 0.1355 0.2
+
+# build zero potential to force ghost atom creation
+
+pair_style      zero ${rcutfac}
+pair_style      zero 4.67637
+pair_coeff      * *
+
+# define atom and grid computes
+
+compute 	mygridlocal all gaussian/grid/local grid ${ngrid} ${ngrid} ${ngrid} 	 	${gaussian_options}
+compute 	mygridlocal all gaussian/grid/local grid 2 ${ngrid} ${ngrid} 	 	${gaussian_options}
+compute 	mygridlocal all gaussian/grid/local grid 2 2 ${ngrid} 	 	${gaussian_options}
+compute 	mygridlocal all gaussian/grid/local grid 2 2 2 	 	${gaussian_options}
+compute 	mygridlocal all gaussian/grid/local grid 2 2 2 	 	4.67637 0.5 0.5 0.1355 0.2
+
+# define output
+
+dump		1 all local 1000 dump.glocal c_mygridlocal[*]
+dump 		2 all custom 1000 dump.gatom id x y z
+compute		val1 all reduce max c_mygridlocal[7] inputs local
+compute		val2 all reduce max c_mygridlocal[8] inputs local
+thermo_style	custom step c_val1 c_val2
+
+# run
+
+run		0
 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
 Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
 Neighbor list info ...
@@ -22,16 +98,12 @@ Neighbor list info ...
       pair build: half/bin/atomonly/newton
       stencil: half/bin/3d
       bin: standard
-Setting up Verlet run ...
-  Unit style    : metal
-  Current step  : 0
-  Time step     : 0.001
 Per MPI rank memory allocation (min/avg/max) = 3.492 | 3.492 | 3.492 Mbytes
-   Step          Temp          E_pair         E_mol          TotEng         Press     
-         0   0              0              0              0              0            
-Loop time of 6.83e-07 on 1 procs for 0 steps with 2 atoms
+   Step         c_val1         c_val2    
+         0   25.521859      7.9367045    
+Loop time of 1.088e-06 on 1 procs for 0 steps with 2 atoms
 
-146.4% CPU use with 1 MPI tasks x 1 OpenMP threads
+183.8% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
@@ -41,7 +113,7 @@ Neigh   | 0          | 0          | 0          |   0.0 |  0.00
 Comm    | 0          | 0          | 0          |   0.0 |  0.00
 Output  | 0          | 0          | 0          |   0.0 |  0.00
 Modify  | 0          | 0          | 0          |   0.0 |  0.00
-Other   |            | 6.83e-07   |            |       |100.00
+Other   |            | 1.088e-06  |            |       |100.00
 
 Nlocal:              2 ave           2 max           2 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/snap/log.10Dec24.gaussian.grid.g++.4 b/examples/snap/log.10Dec24.gaussian.grid.g++.4
index fab0236dd6..54cc842bc7 100644
--- a/examples/snap/log.10Dec24.gaussian.grid.g++.4
+++ b/examples/snap/log.10Dec24.gaussian.grid.g++.4
@@ -1,13 +1,89 @@
-LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-57-gf93dd3273d)
+LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-59-g16e0a7788a)
 OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
   using 1 OpenMP thread(s) per MPI task
+# Demonstrate calculation of Gaussian descriptors on a grid
+# for a cell with two atoms of type 1 and type 2.
+# The output in dump.glocal shows that for grid points
+# sitting on an atom of type 1 or 2:
+# val1 = 1.0/(0.1355*sqrt(2.0*pi))**3 = 25.5219
+# val2 = 1.0/(0.2   *sqrt(2.0*pi))**3 = 7.93670
+# These values are extracted to the log file
+#
+
+variable 	nrep index 1
+variable 	a index 3.316
+variable 	ngrid index 2
+
+units		metal
+atom_modify	map hash
+
+# generate the box and atom positions using a BCC lattice
+
+variable       	nx equal ${nrep}
+variable       	nx equal 1
+variable 	ny equal ${nrep}
+variable 	ny equal 1
+variable 	nz equal ${nrep}
+variable 	nz equal 1
+
+boundary	p p p
+
+lattice		custom $a 		a1 1 0 0 		a2 0 1 0  		a3 0 0 1 		basis 0 0 0 		basis 0.5 0.5 0.5
+lattice		custom 3.316 		a1 1 0 0 		a2 0 1 0  		a3 0 0 1 		basis 0 0 0 		basis 0.5 0.5 0.5
 Lattice spacing in x,y,z = 3.316 3.316 3.316
+region		box block 0 ${nx} 0 ${ny} 0 ${nz}
+region		box block 0 1 0 ${ny} 0 ${nz}
+region		box block 0 1 0 1 0 ${nz}
+region		box block 0 1 0 1 0 1
+create_box	2 box
 Created orthogonal box = (0 0 0) to (3.316 3.316 3.316)
   1 by 2 by 2 MPI processor grid
+create_atoms	1 box basis 1 1 basis 2 2
 Created 2 atoms
   using lattice units in orthogonal box = (0 0 0) to (3.316 3.316 3.316)
-  create_atoms CPU = 0.003 seconds
-1 atoms in group snapgroup
+  create_atoms CPU = 0.001 seconds
+
+mass 		* 180.88
+
+# define atom compute and grid compute
+
+variable 	rcutfac equal 4.67637
+variable 	radelem1 equal 0.5
+variable 	radelem2 equal 0.5
+variable	sigmaelem1 equal 0.1355
+variable	sigmaelem2 equal 0.2
+variable 	gaussian_options string 		"${rcutfac} ${radelem1} ${radelem2} ${sigmaelem1} ${sigmaelem2}"
+4.67637 ${radelem1} ${radelem2} ${sigmaelem1} ${sigmaelem2}
+4.67637 0.5 ${radelem2} ${sigmaelem1} ${sigmaelem2}
+4.67637 0.5 0.5 ${sigmaelem1} ${sigmaelem2}
+4.67637 0.5 0.5 0.1355 ${sigmaelem2}
+4.67637 0.5 0.5 0.1355 0.2
+
+# build zero potential to force ghost atom creation
+
+pair_style      zero ${rcutfac}
+pair_style      zero 4.67637
+pair_coeff      * *
+
+# define atom and grid computes
+
+compute 	mygridlocal all gaussian/grid/local grid ${ngrid} ${ngrid} ${ngrid} 	 	${gaussian_options}
+compute 	mygridlocal all gaussian/grid/local grid 2 ${ngrid} ${ngrid} 	 	${gaussian_options}
+compute 	mygridlocal all gaussian/grid/local grid 2 2 ${ngrid} 	 	${gaussian_options}
+compute 	mygridlocal all gaussian/grid/local grid 2 2 2 	 	${gaussian_options}
+compute 	mygridlocal all gaussian/grid/local grid 2 2 2 	 	4.67637 0.5 0.5 0.1355 0.2
+
+# define output
+
+dump		1 all local 1000 dump.glocal c_mygridlocal[*]
+dump 		2 all custom 1000 dump.gatom id x y z
+compute		val1 all reduce max c_mygridlocal[7] inputs local
+compute		val2 all reduce max c_mygridlocal[8] inputs local
+thermo_style	custom step c_val1 c_val2
+
+# run
+
+run		0
 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
 Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
 Neighbor list info ...
@@ -23,16 +99,12 @@ Neighbor list info ...
       stencil: half/bin/3d
       bin: standard
 WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:1202)
-Setting up Verlet run ...
-  Unit style    : metal
-  Current step  : 0
-  Time step     : 0.001
 Per MPI rank memory allocation (min/avg/max) = 3.522 | 3.523 | 3.524 Mbytes
-   Step          Temp          E_pair         E_mol          TotEng         Press
-         0   0              0              0              0              0
-Loop time of 6.4355e-06 on 4 procs for 0 steps with 2 atoms
+   Step         c_val1         c_val2    
+         0   25.521859      7.9367045    
+Loop time of 2.238e-06 on 4 procs for 0 steps with 2 atoms
 
-15.5% CPU use with 4 MPI tasks x 1 OpenMP threads
+89.4% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
@@ -42,7 +114,7 @@ Neigh   | 0          | 0          | 0          |   0.0 |  0.00
 Comm    | 0          | 0          | 0          |   0.0 |  0.00
 Output  | 0          | 0          | 0          |   0.0 |  0.00
 Modify  | 0          | 0          | 0          |   0.0 |  0.00
-Other   |            | 6.435e-06  |            |       |100.00
+Other   |            | 2.238e-06  |            |       |100.00
 
 Nlocal:            0.5 ave           1 max           0 min
 Histogram: 2 0 0 0 0 0 0 0 0 2

From 824dcda382cbed99a4be27a72246412d7add53c9 Mon Sep 17 00:00:00 2001
From: Lenz Fiedler <l.fiedler@hzdr.de>
Date: Thu, 19 Dec 2024 17:22:36 +0100
Subject: [PATCH 407/488] Fixed two style issues in the docs, got rid of printf
 that's also deleted on develop

---
 doc/src/compute_gaussian_grid_local.rst | 2 +-
 doc/src/compute_sna_atom.rst            | 2 +-
 src/KOKKOS/pair_snap_kokkos_impl.h      | 3 +--
 3 files changed, 3 insertions(+), 4 deletions(-)

diff --git a/doc/src/compute_gaussian_grid_local.rst b/doc/src/compute_gaussian_grid_local.rst
index 45ef6642c9..4ae99e7b55 100644
--- a/doc/src/compute_gaussian_grid_local.rst
+++ b/doc/src/compute_gaussian_grid_local.rst
@@ -56,7 +56,7 @@ and *z* coordinates of the grid point, followed by the values of the Gaussians
 
 .. include:: accel_styles.rst
 
-	     
+
 
 ----------
 
diff --git a/doc/src/compute_sna_atom.rst b/doc/src/compute_sna_atom.rst
index 2079234ddf..2572093499 100644
--- a/doc/src/compute_sna_atom.rst
+++ b/doc/src/compute_sna_atom.rst
@@ -476,7 +476,7 @@ al. :ref:`(Lafourcade) <Lafourcade2023_2>`.
 
 .. include:: accel_styles.rst
 
-	     
+
 ----------
 
 Output info
diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h
index 247289042e..6c3cea43ce 100644
--- a/src/KOKKOS/pair_snap_kokkos_impl.h
+++ b/src/KOKKOS/pair_snap_kokkos_impl.h
@@ -551,9 +551,8 @@ template<class DeviceType, typename real_type, int vector_length>
 KOKKOS_INLINE_FUNCTION
 void PairSNAPKokkos<DeviceType, real_type, vector_length>::operator() (TagPairSNAPComputeNeigh,const typename Kokkos::TeamPolicy<DeviceType,TagPairSNAPComputeNeigh>::member_type& team) const {
 
-  printf("d_wjelem: %f %f %f %f\n", d_wjelem[0], d_wjelem[1], d_wjelem(0), d_wjelem(1));
   SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
-  
+
   // extract atom number
   int ii = team.team_rank() + team.league_rank() * team.team_size();
   if (ii >= chunk_size) return;

From 1f61c9ba828a952e76d53b3a4228ba48ab4d2832 Mon Sep 17 00:00:00 2001
From: Lenz Fiedler <l.fiedler@hzdr.de>
Date: Thu, 19 Dec 2024 17:39:02 +0100
Subject: [PATCH 408/488] I forgot to include a change in merging develop that
 seems to be very important

---
 src/KOKKOS/pair_snap_kokkos_impl.h | 2 --
 1 file changed, 2 deletions(-)

diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h
index 6c3cea43ce..2b9b862645 100644
--- a/src/KOKKOS/pair_snap_kokkos_impl.h
+++ b/src/KOKKOS/pair_snap_kokkos_impl.h
@@ -551,8 +551,6 @@ template<class DeviceType, typename real_type, int vector_length>
 KOKKOS_INLINE_FUNCTION
 void PairSNAPKokkos<DeviceType, real_type, vector_length>::operator() (TagPairSNAPComputeNeigh,const typename Kokkos::TeamPolicy<DeviceType,TagPairSNAPComputeNeigh>::member_type& team) const {
 
-  SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
-
   // extract atom number
   int ii = team.team_rank() + team.league_rank() * team.team_size();
   if (ii >= chunk_size) return;

From 399f81cf462a166b86904e04e8aa883ea1217c0d Mon Sep 17 00:00:00 2001
From: Lenz Fiedler <l.fiedler@hzdr.de>
Date: Thu, 19 Dec 2024 19:20:41 +0100
Subject: [PATCH 409/488] Code by Aidan Thompson, I am only committing it;
 fixing the cyclical include that broke the build process after merging
 develop

Co-authored-by: Aidan Thompson <athomps@sandia.gov>
---
 src/KOKKOS/sna_kokkos.h | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/src/KOKKOS/sna_kokkos.h b/src/KOKKOS/sna_kokkos.h
index a438ccd25e..5ba5c159ac 100644
--- a/src/KOKKOS/sna_kokkos.h
+++ b/src/KOKKOS/sna_kokkos.h
@@ -29,7 +29,9 @@
 #endif
 
 namespace LAMMPS_NS {
-
+// copied from pair_snap_kokkos.h
+// pre-declare so sna_kokkos.h can refer to it
+template<class DeviceType, typename real_type_, int vector_length_> class PairSNAPKokkos;
 template<typename real_type_, int vector_length_>
 struct WignerWrapper {
   using real_type = real_type_;

From b762610944fee7e2a5bafd5f581627f2e8baf8b0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 26 Dec 2024 16:28:22 -0500
Subject: [PATCH 410/488] make taper warnings consistent between Kokkos and CPU
 and avoid multiple outputs

---
 src/KOKKOS/pair_reaxff_kokkos.cpp | 12 ++++++------
 src/REAXFF/reaxff_init_md.cpp     | 11 +++++------
 2 files changed, 11 insertions(+), 12 deletions(-)

diff --git a/src/KOKKOS/pair_reaxff_kokkos.cpp b/src/KOKKOS/pair_reaxff_kokkos.cpp
index b0a53a27fd..85bd139bfb 100644
--- a/src/KOKKOS/pair_reaxff_kokkos.cpp
+++ b/src/KOKKOS/pair_reaxff_kokkos.cpp
@@ -385,13 +385,13 @@ void PairReaxFFKokkos<DeviceType>::init_md()
   swb = api->control->nonb_cut;
   enobondsflag = api->control->enobondsflag;
 
-  if (fabs(swa) > 0.01)
-    error->warning(FLERR,"Warning: non-zero lower Taper-radius cutoff");
+  if ((fabs(swa) > 0.01) && (comm->me == 0))
+    error->warning(FLERR, "Non-zero lower Taper-radius cutoff");
 
-  if (swb < 0)
-    error->one(FLERR,"Negative upper Taper-radius cutoff");
-  else if (swb < 5)
-    error->one(FLERR,"Warning: very low Taper-radius cutoff: {}\n", swb);
+  if (swb < 0.0) {
+    error->all(FLERR,"Negative upper Taper-radius cutoff");
+  } else if ((swb < 5.0) && (comm->me ==0))
+    error->warning(FLERR,"Very low Taper-radius cutoff: {}\n", swb);
 
   d1 = swb - swa;
   d7 = powint(d1,7);
diff --git a/src/REAXFF/reaxff_init_md.cpp b/src/REAXFF/reaxff_init_md.cpp
index 2d0459691f..6ede21e4ca 100644
--- a/src/REAXFF/reaxff_init_md.cpp
+++ b/src/REAXFF/reaxff_init_md.cpp
@@ -80,15 +80,14 @@ namespace ReaxFF {
     swa = control->nonb_low;
     swb = control->nonb_cut;
 
-    if (fabs(swa) > 0.01 && control->me == 0)
+    if ((fabs(swa) > 0.01) && (control->me == 0))
       error->warning(FLERR, "Non-zero lower Taper-radius cutoff");
 
-    if (swb < 0) {
+    if (swb < 0.0) {
       error->all(FLERR,"Negative upper Taper-radius cutoff");
-    }
-    else if (swb < 5 && control->me == 0)
-      error->warning(FLERR,fmt::format("Warning: very low Taper-radius cutoff: "
-                                       "{}\n", swb));
+    } else if ((swb < 5.0) && (control->me == 0))
+      error->warning(FLERR,fmt::format("Very low Taper-radius cutoff: {}\n", swb));
+
     d1 = swb - swa;
     d7 = pow(d1, 7.0);
     swa2 = SQR(swa);

From 7520282568d2031b43123056bccc946613fe07cc Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Fri, 10 Jan 2025 19:31:03 -0700
Subject: [PATCH 411/488] First pass, compiled, not run

---
 src/pair_hybrid_scaled.cpp | 164 ++++++++++++++++++++++++-------------
 src/pair_hybrid_scaled.h   |   3 +
 2 files changed, 110 insertions(+), 57 deletions(-)

diff --git a/src/pair_hybrid_scaled.cpp b/src/pair_hybrid_scaled.cpp
index e4ccc0a3ca..18b58d4dae 100644
--- a/src/pair_hybrid_scaled.cpp
+++ b/src/pair_hybrid_scaled.cpp
@@ -32,9 +32,10 @@ using namespace LAMMPS_NS;
 /* ---------------------------------------------------------------------- */
 
 PairHybridScaled::PairHybridScaled(LAMMPS *lmp) :
-    PairHybrid(lmp), fsum(nullptr), tsum(nullptr), scaleval(nullptr), scaleidx(nullptr)
+  PairHybrid(lmp), fsum(nullptr), tsum(nullptr), scaleval(nullptr), scaleidx(nullptr), atomvar(nullptr), atomscale(nullptr)
 {
   nmaxfsum = -1;
+  nmaxscale = -1;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -45,6 +46,8 @@ PairHybridScaled::~PairHybridScaled()
   memory->destroy(tsum);
   delete[] scaleval;
   delete[] scaleidx;
+  delete[] atomvar;
+  memory->destroy(atomscale);
 }
 
 /* ----------------------------------------------------------------------
@@ -66,18 +69,35 @@ void PairHybridScaled::compute(int eflag, int vflag)
   // update scale values from variables where needed
 
   const int nvars = scalevars.size();
+  int atomscaleflag = 0;
   if (nvars > 0) {
     auto vals = new double[nvars];
+    auto vars = new int[nvars];
     for (int k = 0; k < nvars; ++k) {
       int m = input->variable->find(scalevars[k].c_str());
       if (m < 0)
         error->all(FLERR, "Variable '{}' not found when updating scale factors", scalevars[k]);
-      vals[k] = input->variable->compute_equal(m);
+
+      // for equal-style, compute variable, set variable index to -1
+      if (input->variable->equalstyle(m)) {
+	vals[k] = input->variable->compute_equal(m);
+	vars[k] = -1;
+      // for atom-style, store variable index, set variable to 0.0, set atomscaleflag
+      } else if (input->variable->atomstyle(m)) {
+	vals[k] = 0.0;
+	vars[k] = m;
+	atomscaleflag = 1;
+      } else
+	error->all(FLERR, "Variable '{}' has incompatible style", scalevars[k]);
     }
     for (int k = 0; k < nstyles; ++k) {
-      if (scaleidx[k] >= 0) scaleval[k] = vals[scaleidx[k]];
+      if (scaleidx[k] >= 0) {
+	scaleval[k] = vals[scaleidx[k]];
+	atomvar[k] = vars[scaleidx[k]];
+      }
     }
     delete[] vals;
+    delete[] vars;
   }
 
   // check if no_virial_fdotr_compute is set and global component of
@@ -113,6 +133,14 @@ void PairHybridScaled::compute(int eflag, int vflag)
     }
   }
 
+  // grow atomscale array if needed
+
+  if (atomscaleflag && atom->nmax > nmaxscale) {
+    memory->destroy(atomscale);
+    nmaxscale = atom->nmax;
+    memory->create(fsum, nmaxscale, "pair:atomscale");
+  }
+
   // check if global component of incoming vflag = VIRIAL_FDOTR
   // if so, reset vflag passed to substyle so VIRIAL_FDOTR is turned off
   // necessary so substyle will not invoke virial_fdotr_compute()
@@ -156,62 +184,80 @@ void PairHybridScaled::compute(int eflag, int vflag)
     }
 
     // add scaled forces to global sum
-    const double scale = scaleval[m];
-    for (i = 0; i < nall; ++i) {
-      fsum[i][0] += scale * f[i][0];
-      fsum[i][1] += scale * f[i][1];
-      fsum[i][2] += scale * f[i][2];
-      if (atom->torque_flag) {
-        tsum[i][0] += scale * t[i][0];
-        tsum[i][1] += scale * t[i][1];
-        tsum[i][2] += scale * t[i][2];
-      }
-    }
-
-    restore_special(saved_special);
-
-    // jump to next sub-style if r-RESPA does not want global accumulated data
-
-    if (respaflag && !respa->tally_global) continue;
-
-    if (eflag_global) {
-      eng_vdwl += scale * styles[m]->eng_vdwl;
-      eng_coul += scale * styles[m]->eng_coul;
-    }
-    if (vflag_global) {
-      for (n = 0; n < 6; n++) virial[n] += scale * styles[m]->virial[n];
-    }
-    if (eflag_atom) {
-      n = atom->nlocal;
-      if (force->newton_pair) n += atom->nghost;
-      double *eatom_substyle = styles[m]->eatom;
-      for (i = 0; i < n; i++) eatom[i] += scale * eatom_substyle[i];
-    }
-    if (vflag_atom) {
-      n = atom->nlocal;
-      if (force->newton_pair) n += atom->nghost;
-      double **vatom_substyle = styles[m]->vatom;
-      for (i = 0; i < n; i++)
-        for (j = 0; j < 6; j++) vatom[i][j] += scale * vatom_substyle[i][j];
-    }
-
-    // substyles may be CENTROID_SAME or CENTROID_AVAIL
-
-    if (cvflag_atom) {
-      n = atom->nlocal;
-      if (force->newton_pair) n += atom->nghost;
-      if (styles[m]->centroidstressflag == CENTROID_AVAIL) {
-        double **cvatom_substyle = styles[m]->cvatom;
-        for (i = 0; i < n; i++)
-          for (j = 0; j < 9; j++) cvatom[i][j] += scale * cvatom_substyle[i][j];
-      } else {
-        double **vatom_substyle = styles[m]->vatom;
-        for (i = 0; i < n; i++) {
-          for (j = 0; j < 6; j++) { cvatom[i][j] += scale * vatom_substyle[i][j]; }
-          for (j = 6; j < 9; j++) { cvatom[i][j] += scale * vatom_substyle[i][j - 3]; }
-        }
+    if (atomvar[m] == -1) {
+      const double scale = scaleval[m];
+      for (i = 0; i < nall; ++i) {
+	fsum[i][0] += scale * f[i][0];
+	fsum[i][1] += scale * f[i][1];
+	fsum[i][2] += scale * f[i][2];
+	if (atom->torque_flag) {
+	  tsum[i][0] += scale * t[i][0];
+	  tsum[i][1] += scale * t[i][1];
+	  tsum[i][2] += scale * t[i][2];
+	}
+      }
+    
+      restore_special(saved_special);
+
+      // jump to next sub-style if r-RESPA does not want global accumulated data
+
+      if (respaflag && !respa->tally_global) continue;
+
+      if (eflag_global) {
+	eng_vdwl += scale * styles[m]->eng_vdwl;
+	eng_coul += scale * styles[m]->eng_coul;
+      }
+      if (vflag_global) {
+	for (n = 0; n < 6; n++) virial[n] += scale * styles[m]->virial[n];
+      }
+      if (eflag_atom) {
+	n = atom->nlocal;
+	if (force->newton_pair) n += atom->nghost;
+	double *eatom_substyle = styles[m]->eatom;
+	for (i = 0; i < n; i++) eatom[i] += scale * eatom_substyle[i];
+      }
+      if (vflag_atom) {
+	n = atom->nlocal;
+	if (force->newton_pair) n += atom->nghost;
+	double **vatom_substyle = styles[m]->vatom;
+	for (i = 0; i < n; i++)
+	  for (j = 0; j < 6; j++) vatom[i][j] += scale * vatom_substyle[i][j];
+      }
+
+      // substyles may be CENTROID_SAME or CENTROID_AVAIL
+
+      if (cvflag_atom) {
+	n = atom->nlocal;
+	if (force->newton_pair) n += atom->nghost;
+	if (styles[m]->centroidstressflag == CENTROID_AVAIL) {
+	  double **cvatom_substyle = styles[m]->cvatom;
+	  for (i = 0; i < n; i++)
+	    for (j = 0; j < 9; j++) cvatom[i][j] += scale * cvatom_substyle[i][j];
+	} else {
+	  double **vatom_substyle = styles[m]->vatom;
+	  for (i = 0; i < n; i++) {
+	    for (j = 0; j < 6; j++) { cvatom[i][j] += scale * vatom_substyle[i][j]; }
+	    for (j = 6; j < 9; j++) { cvatom[i][j] += scale * vatom_substyle[i][j - 3]; }
+	  }
+	}
+      }
+
+    } else {
+      int igroupall = 0;
+      input->variable->compute_atom(atomvar[m],igroupall,atomscale,1,0);
+      for (i = 0; i < nall; ++i) {
+	const double scale = atomscale[i];
+	fsum[i][0] += scale * f[i][0];
+	fsum[i][1] += scale * f[i][1];
+	fsum[i][2] += scale * f[i][2];
+	if (atom->torque_flag) {
+	  tsum[i][0] += scale * t[i][0];
+	  tsum[i][1] += scale * t[i][1];
+	  tsum[i][2] += scale * t[i][2];
+	}
       }
     }
+      
   }
 
   // copy accumulated scaled forces to original force array
@@ -229,6 +275,7 @@ void PairHybridScaled::compute(int eflag, int vflag)
   delete[] saved_special;
 
   if (vflag_fdotr) virial_fdotr_compute();
+
 }
 
 /* ----------------------------------------------------------------------
@@ -288,6 +335,7 @@ void PairHybridScaled::settings(int narg, char **arg)
 
   scaleval = new double[narg];
   scaleidx = new int[narg];
+  atomvar = new int[narg];
   scalevars.reserve(narg);
 
   // allocate each sub-style
@@ -304,6 +352,7 @@ void PairHybridScaled::settings(int narg, char **arg)
 
     // first process scale factor or variable
     // idx < 0 indicates constant value otherwise index in variable name list
+    // atomvar[k] != -1 indicates atom-style variable 
 
     double val = 0.0;
     int idx = -1;
@@ -320,6 +369,7 @@ void PairHybridScaled::settings(int narg, char **arg)
       }
     } else {
       val = utils::numeric(FLERR, arg[iarg], false, lmp);
+      atomvar[nstyles] = -1;
     }
     scaleval[nstyles] = val;
     scaleidx[nstyles] = idx;
diff --git a/src/pair_hybrid_scaled.h b/src/pair_hybrid_scaled.h
index 2af5b61f8d..5cf91d9144 100644
--- a/src/pair_hybrid_scaled.h
+++ b/src/pair_hybrid_scaled.h
@@ -50,6 +50,9 @@ class PairHybridScaled : public PairHybrid {
   int *scaleidx;
   std::vector<std::string> scalevars;
   int nmaxfsum;
+  int* atomvar;       // indices of atom-style variables
+  double* atomscale;  // vector of atom-style variable values
+  int nmaxscale;      // allocated size of atomscale
 };
 
 }    // namespace LAMMPS_NS

From 69e1bbae042562ae94db24d5fe4fdccb82026dee Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Sat, 11 Jan 2025 12:32:05 -0700
Subject: [PATCH 412/488] Updated doc page

---
 doc/src/pair_hybrid.rst | 24 +++++++++++++++++-------
 1 file changed, 17 insertions(+), 7 deletions(-)

diff --git a/doc/src/pair_hybrid.rst b/doc/src/pair_hybrid.rst
index 617b0c4372..350e1f8525 100644
--- a/doc/src/pair_hybrid.rst
+++ b/doc/src/pair_hybrid.rst
@@ -78,7 +78,7 @@ styles enable the use of multiple pair styles in one simulation.  With
 the *hybrid* style, exactly one pair style is assigned to each pair of
 atom types.  With the *hybrid/overlay* and *hybrid/scaled* styles, one
 or more pair styles can be assigned to each pair of atom types.  With
-the hybrid/molecular style, pair styles are assigned to either intra-
+the *hybrid/molecular* style, pair styles are assigned to either intra-
 or inter-molecular interactions.
 
 The assignment of pair styles to type pairs is made via the
@@ -114,16 +114,26 @@ restrictions discussed below.
 
 If the *hybrid/scaled* style is used instead of *hybrid/overlay*,
 contributions from sub-styles are weighted by their scale factors, which
-may be fractional or even negative.  Furthermore the scale factors may
-be variables that may change during a simulation.  This enables
+may be fractional or even negative.  Furthermore the scale factor for
+each sub-style may a constant, an *equal* style variable, or an *atom*
+style variable. Variable scale factors may change during the simulation.
+Different sub-styles may use different scale factor styles.
+In the case of a sub-style scale factor that is an *atom* style variable,
+the force contribution to each atom from that sub-style is weighted
+by the value of the variable for that atom, while the contribution
+from that sub-style to the global potential energy is zero.
+All other contributions to the per-atom energy, per-atom
+virial, and global virial (if not obtained from forces)
+from that sub-style are zero.
+This enables
 switching smoothly between two different pair styles or two different
 parameter sets during a run in a similar fashion as could be done
 with :doc:`fix adapt <fix_adapt>` or :doc:`fix alchemy <fix_alchemy>`.
-
 All pair styles that will be used are listed as "sub-styles" following
 the *hybrid* or *hybrid/overlay* keyword, in any order.  In case of the
 *hybrid/scaled* pair style, each sub-style is prefixed with a scale
-factor.  The scale factor is either a floating point number or an equal
+factor.  The scale factor is either a floating point number or an
+*equal* or *atom*
 style (or equivalent) variable.  Each sub-style's name is followed by
 its usual arguments, as illustrated in the examples above.  See the doc
 pages of the individual pair styles for a listing and explanation of the
@@ -374,7 +384,7 @@ between all atoms of types 1,3,4 will be computed by that potential.
 Pair_style hybrid allows interactions between type pairs 2-2, 1-2,
 2-3, 2-4 to be specified for computation by other pair styles.  You
 could even add a second interaction for 1-1 to be computed by another
-pair style, assuming pair_style hybrid/overlay is used.
+pair style, assuming pair_style *hybrid/overlay* is used.
 
 But you should not, as a general rule, attempt to exclude the many-body
 interactions for some subset of the type pairs within the set of 1,3,4
@@ -414,7 +424,7 @@ passed to the Tersoff potential, which means it would compute no
 3-body interactions containing both type 1 and 2 atoms.
 
 Here is another example to use 2 many-body potentials together in an
-overlapping manner using hybrid/overlay.  Imagine you have CNT (C atoms)
+overlapping manner using *hybrid/overlay*.  Imagine you have CNT (C atoms)
 on a Si surface.  You want to use Tersoff for Si/Si and Si/C
 interactions, and AIREBO for C/C interactions.  Si atoms are type 1; C
 atoms are type 2.  Something like this will work:

From a2f8e730a294291aec00ad9168423e4c5b022fac Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Sat, 11 Jan 2025 12:32:45 -0700
Subject: [PATCH 413/488] Adjusted white spcae

---
 src/pair_hybrid_scaled.cpp | 117 ++++++++++++++++++-------------------
 1 file changed, 57 insertions(+), 60 deletions(-)

diff --git a/src/pair_hybrid_scaled.cpp b/src/pair_hybrid_scaled.cpp
index 18b58d4dae..9df516d92f 100644
--- a/src/pair_hybrid_scaled.cpp
+++ b/src/pair_hybrid_scaled.cpp
@@ -32,7 +32,7 @@ using namespace LAMMPS_NS;
 /* ---------------------------------------------------------------------- */
 
 PairHybridScaled::PairHybridScaled(LAMMPS *lmp) :
-  PairHybrid(lmp), fsum(nullptr), tsum(nullptr), scaleval(nullptr), scaleidx(nullptr), atomvar(nullptr), atomscale(nullptr)
+    PairHybrid(lmp), fsum(nullptr), tsum(nullptr), scaleval(nullptr), scaleidx(nullptr), atomvar(nullptr), atomscale(nullptr)
 {
   nmaxfsum = -1;
   nmaxscale = -1;
@@ -138,7 +138,7 @@ void PairHybridScaled::compute(int eflag, int vflag)
   if (atomscaleflag && atom->nmax > nmaxscale) {
     memory->destroy(atomscale);
     nmaxscale = atom->nmax;
-    memory->create(fsum, nmaxscale, "pair:atomscale");
+    memory->create(atomscale, nmaxscale, "pair:atomscale");
   }
 
   // check if global component of incoming vflag = VIRIAL_FDOTR
@@ -184,8 +184,8 @@ void PairHybridScaled::compute(int eflag, int vflag)
     }
 
     // add scaled forces to global sum
+    const double scale = scaleval[m];
     if (atomvar[m] == -1) {
-      const double scale = scaleval[m];
       for (i = 0; i < nall; ++i) {
 	fsum[i][0] += scale * f[i][0];
 	fsum[i][1] += scale * f[i][1];
@@ -196,68 +196,66 @@ void PairHybridScaled::compute(int eflag, int vflag)
 	  tsum[i][2] += scale * t[i][2];
 	}
       }
-    
-      restore_special(saved_special);
-
-      // jump to next sub-style if r-RESPA does not want global accumulated data
-
-      if (respaflag && !respa->tally_global) continue;
-
-      if (eflag_global) {
-	eng_vdwl += scale * styles[m]->eng_vdwl;
-	eng_coul += scale * styles[m]->eng_coul;
-      }
-      if (vflag_global) {
-	for (n = 0; n < 6; n++) virial[n] += scale * styles[m]->virial[n];
-      }
-      if (eflag_atom) {
-	n = atom->nlocal;
-	if (force->newton_pair) n += atom->nghost;
-	double *eatom_substyle = styles[m]->eatom;
-	for (i = 0; i < n; i++) eatom[i] += scale * eatom_substyle[i];
-      }
-      if (vflag_atom) {
-	n = atom->nlocal;
-	if (force->newton_pair) n += atom->nghost;
-	double **vatom_substyle = styles[m]->vatom;
-	for (i = 0; i < n; i++)
-	  for (j = 0; j < 6; j++) vatom[i][j] += scale * vatom_substyle[i][j];
-      }
-
-      // substyles may be CENTROID_SAME or CENTROID_AVAIL
-
-      if (cvflag_atom) {
-	n = atom->nlocal;
-	if (force->newton_pair) n += atom->nghost;
-	if (styles[m]->centroidstressflag == CENTROID_AVAIL) {
-	  double **cvatom_substyle = styles[m]->cvatom;
-	  for (i = 0; i < n; i++)
-	    for (j = 0; j < 9; j++) cvatom[i][j] += scale * cvatom_substyle[i][j];
-	} else {
-	  double **vatom_substyle = styles[m]->vatom;
-	  for (i = 0; i < n; i++) {
-	    for (j = 0; j < 6; j++) { cvatom[i][j] += scale * vatom_substyle[i][j]; }
-	    for (j = 6; j < 9; j++) { cvatom[i][j] += scale * vatom_substyle[i][j - 3]; }
-	  }
-	}
-      }
-
     } else {
       int igroupall = 0;
       input->variable->compute_atom(atomvar[m],igroupall,atomscale,1,0);
       for (i = 0; i < nall; ++i) {
-	const double scale = atomscale[i];
-	fsum[i][0] += scale * f[i][0];
-	fsum[i][1] += scale * f[i][1];
-	fsum[i][2] += scale * f[i][2];
+	const double ascale = atomscale[i];
+	fsum[i][0] += ascale * f[i][0];
+	fsum[i][1] += ascale * f[i][1];
+	fsum[i][2] += ascale * f[i][2];
 	if (atom->torque_flag) {
-	  tsum[i][0] += scale * t[i][0];
-	  tsum[i][1] += scale * t[i][1];
-	  tsum[i][2] += scale * t[i][2];
+	  tsum[i][0] += ascale * t[i][0];
+	  tsum[i][1] += ascale * t[i][1];
+	  tsum[i][2] += ascale * t[i][2];
+	}
+      }
+    }
+
+    restore_special(saved_special);
+
+    // jump to next sub-style if r-RESPA does not want global accumulated data
+
+    if (respaflag && !respa->tally_global) continue;
+
+    if (eflag_global) {
+      eng_vdwl += scale * styles[m]->eng_vdwl;
+      eng_coul += scale * styles[m]->eng_coul;
+    }
+    if (vflag_global) {
+      for (n = 0; n < 6; n++) virial[n] += scale * styles[m]->virial[n];
+    }
+    if (eflag_atom) {
+      n = atom->nlocal;
+      if (force->newton_pair) n += atom->nghost;
+      double *eatom_substyle = styles[m]->eatom;
+      for (i = 0; i < n; i++) eatom[i] += scale * eatom_substyle[i];
+    }
+    if (vflag_atom) {
+      n = atom->nlocal;
+      if (force->newton_pair) n += atom->nghost;
+      double **vatom_substyle = styles[m]->vatom;
+      for (i = 0; i < n; i++)
+	for (j = 0; j < 6; j++) vatom[i][j] += scale * vatom_substyle[i][j];
+    }
+
+    // substyles may be CENTROID_SAME or CENTROID_AVAIL
+
+    if (cvflag_atom) {
+      n = atom->nlocal;
+      if (force->newton_pair) n += atom->nghost;
+      if (styles[m]->centroidstressflag == CENTROID_AVAIL) {
+	double **cvatom_substyle = styles[m]->cvatom;
+	for (i = 0; i < n; i++)
+	  for (j = 0; j < 9; j++) cvatom[i][j] += scale * cvatom_substyle[i][j];
+      } else {
+	double **vatom_substyle = styles[m]->vatom;
+	for (i = 0; i < n; i++) {
+	  for (j = 0; j < 6; j++) { cvatom[i][j] += scale * vatom_substyle[i][j]; }
+	  for (j = 6; j < 9; j++) { cvatom[i][j] += scale * vatom_substyle[i][j - 3]; }
 	}
       }
     }
-      
   }
 
   // copy accumulated scaled forces to original force array
@@ -275,7 +273,6 @@ void PairHybridScaled::compute(int eflag, int vflag)
   delete[] saved_special;
 
   if (vflag_fdotr) virial_fdotr_compute();
-
 }
 
 /* ----------------------------------------------------------------------
@@ -352,7 +349,7 @@ void PairHybridScaled::settings(int narg, char **arg)
 
     // first process scale factor or variable
     // idx < 0 indicates constant value otherwise index in variable name list
-    // atomvar[k] != -1 indicates atom-style variable 
+    // initialize atomvar[k] = -1 indicates atom-style variable 
 
     double val = 0.0;
     int idx = -1;
@@ -369,10 +366,10 @@ void PairHybridScaled::settings(int narg, char **arg)
       }
     } else {
       val = utils::numeric(FLERR, arg[iarg], false, lmp);
-      atomvar[nstyles] = -1;
     }
     scaleval[nstyles] = val;
     scaleidx[nstyles] = idx;
+    atomvar[nstyles] = -1;
     ++iarg;
 
     if (utils::strmatch(arg[iarg], "^hybrid"))

From 283adb288b793161b5b38c3403e1ba0d07148ee5 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Sat, 11 Jan 2025 13:19:54 -0700
Subject: [PATCH 414/488] Converted tabs to blanks

---
 src/pair_hybrid_scaled.cpp | 70 +++++++++++++++++++-------------------
 1 file changed, 35 insertions(+), 35 deletions(-)

diff --git a/src/pair_hybrid_scaled.cpp b/src/pair_hybrid_scaled.cpp
index 9df516d92f..62d4a1bd31 100644
--- a/src/pair_hybrid_scaled.cpp
+++ b/src/pair_hybrid_scaled.cpp
@@ -80,20 +80,20 @@ void PairHybridScaled::compute(int eflag, int vflag)
 
       // for equal-style, compute variable, set variable index to -1
       if (input->variable->equalstyle(m)) {
-	vals[k] = input->variable->compute_equal(m);
-	vars[k] = -1;
+        vals[k] = input->variable->compute_equal(m);
+        vars[k] = -1;
       // for atom-style, store variable index, set variable to 0.0, set atomscaleflag
       } else if (input->variable->atomstyle(m)) {
-	vals[k] = 0.0;
-	vars[k] = m;
-	atomscaleflag = 1;
+        vals[k] = 0.0;
+        vars[k] = m;
+        atomscaleflag = 1;
       } else
-	error->all(FLERR, "Variable '{}' has incompatible style", scalevars[k]);
+        error->all(FLERR, "Variable '{}' has incompatible style", scalevars[k]);
     }
     for (int k = 0; k < nstyles; ++k) {
       if (scaleidx[k] >= 0) {
-	scaleval[k] = vals[scaleidx[k]];
-	atomvar[k] = vars[scaleidx[k]];
+        scaleval[k] = vals[scaleidx[k]];
+        atomvar[k] = vars[scaleidx[k]];
       }
     }
     delete[] vals;
@@ -187,28 +187,28 @@ void PairHybridScaled::compute(int eflag, int vflag)
     const double scale = scaleval[m];
     if (atomvar[m] == -1) {
       for (i = 0; i < nall; ++i) {
-	fsum[i][0] += scale * f[i][0];
-	fsum[i][1] += scale * f[i][1];
-	fsum[i][2] += scale * f[i][2];
-	if (atom->torque_flag) {
-	  tsum[i][0] += scale * t[i][0];
-	  tsum[i][1] += scale * t[i][1];
-	  tsum[i][2] += scale * t[i][2];
-	}
+        fsum[i][0] += scale * f[i][0];
+        fsum[i][1] += scale * f[i][1];
+        fsum[i][2] += scale * f[i][2];
+        if (atom->torque_flag) {
+          tsum[i][0] += scale * t[i][0];
+          tsum[i][1] += scale * t[i][1];
+          tsum[i][2] += scale * t[i][2];
+        }
       }
     } else {
       int igroupall = 0;
       input->variable->compute_atom(atomvar[m],igroupall,atomscale,1,0);
       for (i = 0; i < nall; ++i) {
-	const double ascale = atomscale[i];
-	fsum[i][0] += ascale * f[i][0];
-	fsum[i][1] += ascale * f[i][1];
-	fsum[i][2] += ascale * f[i][2];
-	if (atom->torque_flag) {
-	  tsum[i][0] += ascale * t[i][0];
-	  tsum[i][1] += ascale * t[i][1];
-	  tsum[i][2] += ascale * t[i][2];
-	}
+        const double ascale = atomscale[i];
+        fsum[i][0] += ascale * f[i][0];
+        fsum[i][1] += ascale * f[i][1];
+        fsum[i][2] += ascale * f[i][2];
+        if (atom->torque_flag) {
+          tsum[i][0] += ascale * t[i][0];
+          tsum[i][1] += ascale * t[i][1];
+          tsum[i][2] += ascale * t[i][2];
+        }
       }
     }
 
@@ -236,7 +236,7 @@ void PairHybridScaled::compute(int eflag, int vflag)
       if (force->newton_pair) n += atom->nghost;
       double **vatom_substyle = styles[m]->vatom;
       for (i = 0; i < n; i++)
-	for (j = 0; j < 6; j++) vatom[i][j] += scale * vatom_substyle[i][j];
+        for (j = 0; j < 6; j++) vatom[i][j] += scale * vatom_substyle[i][j];
     }
 
     // substyles may be CENTROID_SAME or CENTROID_AVAIL
@@ -245,15 +245,15 @@ void PairHybridScaled::compute(int eflag, int vflag)
       n = atom->nlocal;
       if (force->newton_pair) n += atom->nghost;
       if (styles[m]->centroidstressflag == CENTROID_AVAIL) {
-	double **cvatom_substyle = styles[m]->cvatom;
-	for (i = 0; i < n; i++)
-	  for (j = 0; j < 9; j++) cvatom[i][j] += scale * cvatom_substyle[i][j];
+        double **cvatom_substyle = styles[m]->cvatom;
+        for (i = 0; i < n; i++)
+          for (j = 0; j < 9; j++) cvatom[i][j] += scale * cvatom_substyle[i][j];
       } else {
-	double **vatom_substyle = styles[m]->vatom;
-	for (i = 0; i < n; i++) {
-	  for (j = 0; j < 6; j++) { cvatom[i][j] += scale * vatom_substyle[i][j]; }
-	  for (j = 6; j < 9; j++) { cvatom[i][j] += scale * vatom_substyle[i][j - 3]; }
-	}
+        double **vatom_substyle = styles[m]->vatom;
+        for (i = 0; i < n; i++) {
+          for (j = 0; j < 6; j++) { cvatom[i][j] += scale * vatom_substyle[i][j]; }
+          for (j = 6; j < 9; j++) { cvatom[i][j] += scale * vatom_substyle[i][j - 3]; }
+        }
       }
     }
   }
@@ -349,7 +349,7 @@ void PairHybridScaled::settings(int narg, char **arg)
 
     // first process scale factor or variable
     // idx < 0 indicates constant value otherwise index in variable name list
-    // initialize atomvar[k] = -1 indicates atom-style variable 
+    // initialize atomvar[k] = -1 indicates atom-style variable
 
     double val = 0.0;
     int idx = -1;

From fedb3fa6b881397f56fabc82cd304b5afe9208bd Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Sun, 12 Jan 2025 16:28:56 -0700
Subject: [PATCH 415/488] Rearranged memory allocation

---
 src/pair_hybrid_scaled.cpp | 20 ++++++++------------
 src/pair_hybrid_scaled.h   |  1 -
 2 files changed, 8 insertions(+), 13 deletions(-)

diff --git a/src/pair_hybrid_scaled.cpp b/src/pair_hybrid_scaled.cpp
index 62d4a1bd31..5d223258ea 100644
--- a/src/pair_hybrid_scaled.cpp
+++ b/src/pair_hybrid_scaled.cpp
@@ -35,7 +35,6 @@ PairHybridScaled::PairHybridScaled(LAMMPS *lmp) :
     PairHybrid(lmp), fsum(nullptr), tsum(nullptr), scaleval(nullptr), scaleidx(nullptr), atomvar(nullptr), atomscale(nullptr)
 {
   nmaxfsum = -1;
-  nmaxscale = -1;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -115,9 +114,11 @@ void PairHybridScaled::compute(int eflag, int vflag)
   if (atom->nmax > nmaxfsum) {
     memory->destroy(fsum);
     if (atom->torque_flag) memory->destroy(tsum);
+    if (atomscaleflag) memory->destroy(atomscale);
     nmaxfsum = atom->nmax;
     memory->create(fsum, nmaxfsum, 3, "pair:fsum");
     if (atom->torque_flag) memory->create(tsum, nmaxfsum, 3, "pair:tsum");
+    if (atomscaleflag) memory->create(atomscale, nmaxfsum, "pair:atomscale");
   }
   const int nall = atom->nlocal + atom->nghost;
   auto f = atom->f;
@@ -133,14 +134,6 @@ void PairHybridScaled::compute(int eflag, int vflag)
     }
   }
 
-  // grow atomscale array if needed
-
-  if (atomscaleflag && atom->nmax > nmaxscale) {
-    memory->destroy(atomscale);
-    nmaxscale = atom->nmax;
-    memory->create(atomscale, nmaxscale, "pair:atomscale");
-  }
-
   // check if global component of incoming vflag = VIRIAL_FDOTR
   // if so, reset vflag passed to substyle so VIRIAL_FDOTR is turned off
   // necessary so substyle will not invoke virial_fdotr_compute()
@@ -185,7 +178,9 @@ void PairHybridScaled::compute(int eflag, int vflag)
 
     // add scaled forces to global sum
     const double scale = scaleval[m];
-    if (atomvar[m] == -1) {
+
+    // if scale factor is constant or equal-style variable
+    if (scaleidx[m] < 0 || atomvar[m] < 0) {
       for (i = 0; i < nall; ++i) {
         fsum[i][0] += scale * f[i][0];
         fsum[i][1] += scale * f[i][1];
@@ -196,6 +191,7 @@ void PairHybridScaled::compute(int eflag, int vflag)
           tsum[i][2] += scale * t[i][2];
         }
       }
+    // if scale factor is atom-style variable
     } else {
       int igroupall = 0;
       input->variable->compute_atom(atomvar[m],igroupall,atomscale,1,0);
@@ -348,8 +344,8 @@ void PairHybridScaled::settings(int narg, char **arg)
   while (iarg < narg - 1) {
 
     // first process scale factor or variable
-    // idx < 0 indicates constant value otherwise index in variable name list
-    // initialize atomvar[k] = -1 indicates atom-style variable
+    // scaleidx[k] < 0 indicates constant value, otherwise index in variable name list
+    // initialize atomvar[k] to -1, indicates not atom-style variable
 
     double val = 0.0;
     int idx = -1;
diff --git a/src/pair_hybrid_scaled.h b/src/pair_hybrid_scaled.h
index 5cf91d9144..97f3004e9f 100644
--- a/src/pair_hybrid_scaled.h
+++ b/src/pair_hybrid_scaled.h
@@ -52,7 +52,6 @@ class PairHybridScaled : public PairHybrid {
   int nmaxfsum;
   int* atomvar;       // indices of atom-style variables
   double* atomscale;  // vector of atom-style variable values
-  int nmaxscale;      // allocated size of atomscale
 };
 
 }    // namespace LAMMPS_NS

From af1f442b97550d7e8228463cf44ce5b69cc83b30 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 14 Jan 2025 07:06:37 -0500
Subject: [PATCH 416/488] increment bugfix for "inputs local"

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

diff --git a/src/compute_reduce.cpp b/src/compute_reduce.cpp
index 40bb206bd2..6c4bafab4f 100644
--- a/src/compute_reduce.cpp
+++ b/src/compute_reduce.cpp
@@ -218,7 +218,7 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) :
         input_mode = PERATOM;
       else if (strcmp(arg[iarg + 1], "local") == 0)
         input_mode = LOCAL;
-      iarg += 2;
+      iarg += 1;
     } else
       error->all(FLERR, "Unknown compute {} keyword: {}", style, arg[iarg]);
   }

From a4f02fbad37df41709cf20ae84510e9590111ed7 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 14 Jan 2025 09:56:06 -0500
Subject: [PATCH 417/488] handle the case when pair-wise cutoff varies and
 neighbor list is not sufficient

---
 src/compute_rdf.cpp | 49 ++++++++++++++++++++++++++++++++++++++-------
 1 file changed, 42 insertions(+), 7 deletions(-)

diff --git a/src/compute_rdf.cpp b/src/compute_rdf.cpp
index 372bebbfc7..2dcbf6ed39 100644
--- a/src/compute_rdf.cpp
+++ b/src/compute_rdf.cpp
@@ -38,6 +38,8 @@
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
+static constexpr double BIG = 1.0e20;
+
 /* ---------------------------------------------------------------------- */
 
 ComputeRDF::ComputeRDF(LAMMPS *lmp, int narg, char **arg) :
@@ -168,30 +170,63 @@ ComputeRDF::~ComputeRDF()
 
 void ComputeRDF::init()
 {
+  const double skin = neighbor->skin;
 
   if (!force->pair && !cutflag)
     error->all(FLERR,"Compute rdf requires a pair style or an explicit cutoff");
 
+  // check if the pair style cutoff varies
+  double pairmaxcut, pairmincut;
+  if (force->pair) {
+    pairmaxcut = 0.0;
+    pairmincut = BIG;
+    for (int i = 1; i <= atom->ntypes; i++)
+      for (int j = i; j <= atom->ntypes; j++) {
+        const double cut = sqrt(force->pair->cutsq[i][j]);
+        pairmaxcut = MAX(pairmaxcut, cut);
+        pairmincut = MIN(pairmincut, cut);
+      }
+  } else {
+    pairmaxcut = pairmincut = cutoff_user;
+  }
+
   if (cutflag) {
-    double skin = neighbor->skin;
     mycutneigh = cutoff_user + skin;
 
     double cutghost;            // as computed by Neighbor and Comm
+    double cutforce = 0.0;      // largest pairwise cutoff plus skin
+    if (force->pair) cutforce = force->pair->cutforce + skin;
     if (force->pair)
       cutghost = MAX(force->pair->cutforce+skin,comm->cutghostuser);
     else
       cutghost = comm->cutghostuser;
 
     if (mycutneigh > cutghost)
-      error->all(FLERR,"Compute rdf cutoff exceeds ghost atom range - "
-                 "use comm_modify cutoff command");
-    if (force->pair && mycutneigh < force->pair->cutforce + skin)
+      error->all(FLERR,"Compute rdf cutoff plus skin {} exceeds ghost atom range {} - "
+                 "use comm_modify cutoff command to increase it", mycutneigh, cutghost);
+
+    // if the pair-wise cutoff varies for different pairs of types, the neighbor list code
+    // will still re-use the pairwise neighbor list if the *largest* cutoff is sufficient.
+    // this will lead to incorrect results and a larger user cutoff is required.
+
+    if ((cutoff_user > pairmincut) && (cutoff_user <= pairmaxcut))
+      error->all(FLERR,"Compute rdf cutoff {} must be larger than the maximum pair-wise cutoff {} "
+                 "when the pair-wise cutoff varies", cutoff_user, pairmaxcut);
+
+    if (force->pair && (cutoff_user < pairmaxcut)) {
       if (comm->me == 0)
-        error->warning(FLERR,"Compute rdf cutoff less than neighbor cutoff - "
-                       "forcing a needless neighbor list build");
+        error->warning(FLERR,"Compute rdf cutoff {} is less than the pair-wise cutoff {} - "
+                       "forcing a needless neighbor list build", cutoff_user, pairmaxcut);
+    }
 
     delr = cutoff_user / nbin;
-  } else delr = force->pair->cutforce / nbin;
+  } else {
+    if ((pairmincut != pairmaxcut) && (comm->me == 0))
+      error->warning(FLERR,"Pair-wise cutoff varies between {} and {}. Individual rdf functions "
+                     "are only correct up to that cutoff - Use cutoff keyword to force a common "
+                     "cutoff", pairmincut, pairmaxcut);
+    delr = force->pair->cutforce / nbin;
+  }
 
   delrinv = 1.0/delr;
 

From 3101bb326341d33aedd261bb47713384be801a24 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 14 Jan 2025 14:34:59 -0700
Subject: [PATCH 418/488] Add new files to GNU Make build system

---
 src/KOKKOS/Install.sh | 6 ++++++
 1 file changed, 6 insertions(+)

diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh
index 64ba0c6b03..daa64d64e1 100755
--- a/src/KOKKOS/Install.sh
+++ b/src/KOKKOS/Install.sh
@@ -106,6 +106,12 @@ action compute_composition_atom_kokkos.cpp compute_composition_atom.cpp
 action compute_composition_atom_kokkos.h compute_composition_atom.h
 action compute_orientorder_atom_kokkos.cpp
 action compute_orientorder_atom_kokkos.h
+action compute_sna_grid_kokkos.cpp compute_sna_grid.cpp
+action compute_sna_grid_kokkos.h compute_sna_grid.h
+action compute_sna_grid_kokkos_impl.h compute_sna_grid.cpp
+action compute_sna_grid_local_kokkos.cpp compute_sna_grid_local.cpp
+action compute_sna_grid_local_kokkos.h compute_sna_grid_local.h
+action compute_sna_grid_local_kokkos_impl.h compute_sna_grid_local.cpp
 action compute_temp_deform_kokkos.cpp
 action compute_temp_deform_kokkos.h
 action compute_temp_kokkos.cpp

From 0ee4bf621fc8e344afceba69f012b0f0aefd4496 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 14 Jan 2025 14:35:42 -0700
Subject: [PATCH 419/488] Fix some compile issues and remove unused variables

---
 src/KOKKOS/compute_sna_grid_kokkos.h          |   4 +-
 src/KOKKOS/compute_sna_grid_kokkos_impl.h     | 130 ++++++++---------
 src/KOKKOS/compute_sna_grid_local_kokkos.h    |   4 +-
 .../compute_sna_grid_local_kokkos_impl.h      | 131 ++++++++----------
 src/KOKKOS/pair_snap_kokkos.h                 |   1 -
 src/KOKKOS/pair_snap_kokkos_impl.h            |   3 +-
 src/KOKKOS/sna_kokkos.h                       |   4 +-
 src/KOKKOS/sna_kokkos_impl.h                  |  13 +-
 8 files changed, 130 insertions(+), 160 deletions(-)

diff --git a/src/KOKKOS/compute_sna_grid_kokkos.h b/src/KOKKOS/compute_sna_grid_kokkos.h
index bd47059312..a65ff44546 100644
--- a/src/KOKKOS/compute_sna_grid_kokkos.h
+++ b/src/KOKKOS/compute_sna_grid_kokkos.h
@@ -232,7 +232,7 @@ class ComputeSNAGridKokkos : public ComputeSNAGrid {
 
   Kokkos::View<real_type*, DeviceType> d_radelem;              // element radii
   Kokkos::View<real_type*, DeviceType> d_wjelem;               // elements weights
-  //Kokkos::View<real_type**, Kokkos::LayoutRight, DeviceType> d_coeffelem;           // element bispectrum coefficients
+  Kokkos::View<real_type**, Kokkos::LayoutRight, DeviceType> d_coeffelem;           // element bispectrum coefficients
   Kokkos::View<real_type*, DeviceType> d_sinnerelem;           // element inner cutoff midpoint
   Kokkos::View<real_type*, DeviceType> d_dinnerelem;           // element inner cutoff half-width
   Kokkos::View<T_INT*, DeviceType> d_ninside;                // ninside for all atoms in list
@@ -272,6 +272,8 @@ class ComputeSNAGridKokkos : public ComputeSNAGrid {
   double h0, h1, h2, h3, h4, h5;
   double lo0, lo1, lo2;
 
+  // Make SNAKokkos a friend
+  friend class SNAKokkos<DeviceType, real_type, vector_length>;
 };
 
 // These wrapper classes exist to make the compute style factory happy/avoid having
diff --git a/src/KOKKOS/compute_sna_grid_kokkos_impl.h b/src/KOKKOS/compute_sna_grid_kokkos_impl.h
index 2101d5968b..8275e810a3 100644
--- a/src/KOKKOS/compute_sna_grid_kokkos_impl.h
+++ b/src/KOKKOS/compute_sna_grid_kokkos_impl.h
@@ -121,13 +121,9 @@ ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::ComputeSNAGridKokkos
   }
   Kokkos::deep_copy(d_test,h_test);
 
-  double bytes =  MemKK::memory_usage(d_wjelem);
-
-  snaKK = SNAKokkos<DeviceType, real_type, vector_length>(rfac0,twojmax,
-    rmin0,switchflag,bzeroflag,chemflag,bnormflag,wselfallflag,nelements,switchinnerflag);
+  snaKK = SNAKokkos<DeviceType, real_type, vector_length>(*this);
   snaKK.grow_rij(0,0);
   snaKK.init();
-
 }
 
 // Destructor
@@ -380,8 +376,6 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
   //       routines and avoid having to loop over all atoms (which limits us to
   //       natoms = max team size).
 
-  SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
-
   // basic quantities associated with this team:
   // team_rank : rank of thread in this team
   // league_rank : rank of team in this league
@@ -399,10 +393,10 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
   // This is used to cache whether or not an atom is within the cutoff.
   // If it is, type_cache is assigned to the atom type.
   // If it's not, it's assigned to -1.
-  const int tile_size = ntotal; //max_neighs; // number of elements per thread
-  const int team_rank = team.team_rank();
-  const int scratch_shift = team_rank * tile_size; // offset into pointer for entire team
-  int* type_cache = (int*)team.team_shmem().get_shmem(team.team_size() * tile_size * sizeof(int), 0) + scratch_shift;
+  //const int tile_size = ntotal; //max_neighs; // number of elements per thread
+  //const int team_rank = team.team_rank();
+  //const int scratch_shift = team_rank * tile_size; // offset into pointer for entire team
+  //int* type_cache = (int*)team.team_shmem().get_shmem(team.team_size() * tile_size * sizeof(int), 0) + scratch_shift;
 
   // convert to grid indices
 
@@ -456,7 +450,7 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
   const int itype = 1;
   int ielem = 0;
   if (chemflag) ielem = d_map[itype];
-  const double radi = d_radelem[ielem];
+  //const double radi = d_radelem[ielem];
 
   // We need a DomainKokkos::lamda2x parallel for loop here, but let's ignore for now.
   // The purpose here is to transform for triclinic boxes.
@@ -525,22 +519,22 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
     if (rsq < rnd_cutsq(itype,jtype) && rsq > 1e-20) {
       int jelem = 0;
       if (chemflag) jelem = d_map[jtype];
-      my_sna.rij(ii,offset,0) = static_cast<real_type>(dx);
-      my_sna.rij(ii,offset,1) = static_cast<real_type>(dy);
-      my_sna.rij(ii,offset,2) = static_cast<real_type>(dz);
+      snaKK.rij(ii,offset,0) = static_cast<real_type>(dx);
+      snaKK.rij(ii,offset,1) = static_cast<real_type>(dy);
+      snaKK.rij(ii,offset,2) = static_cast<real_type>(dz);
       // pair snap uses jelem here, but we use jtype, see compute_sna_grid.cpp
       // actually since the views here have values starting at 0, let's use jelem
-      my_sna.wj(ii,offset) = static_cast<real_type>(d_wjelem[jelem]);
-      my_sna.rcutij(ii,offset) = static_cast<real_type>((2.0 * d_radelem[jelem])*rcutfac);
-      my_sna.inside(ii,offset) = j;
+      snaKK.wj(ii,offset) = static_cast<real_type>(d_wjelem[jelem]);
+      snaKK.rcutij(ii,offset) = static_cast<real_type>((2.0 * d_radelem[jelem])*rcutfac);
+      snaKK.inside(ii,offset) = j;
       if (switchinnerflag) {
-        my_sna.sinnerij(ii,offset) = 0.5*(d_sinnerelem[ielem] + d_sinnerelem[jelem]);
-        my_sna.dinnerij(ii,offset) = 0.5*(d_dinnerelem[ielem] + d_dinnerelem[jelem]);
+        snaKK.sinnerij(ii,offset) = 0.5*(d_sinnerelem[ielem] + d_sinnerelem[jelem]);
+        snaKK.dinnerij(ii,offset) = 0.5*(d_dinnerelem[ielem] + d_dinnerelem[jelem]);
       }
       if (chemflag)
-        my_sna.element(ii,offset) = jelem;
+        snaKK.element(ii,offset) = jelem;
       else
-        my_sna.element(ii,offset) = 0;
+        snaKK.element(ii,offset) = 0;
       offset++;
     }
   }
@@ -557,22 +551,22 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
       int jtype = type(j);
       int jelem = 0;
       if (chemflag) jelem = d_map[jtype];
-      my_sna.rij(ii,offset,0) = static_cast<real_type>(dx);
-      my_sna.rij(ii,offset,1) = static_cast<real_type>(dy);
-      my_sna.rij(ii,offset,2) = static_cast<real_type>(dz);
+      snaKK.rij(ii,offset,0) = static_cast<real_type>(dx);
+      snaKK.rij(ii,offset,1) = static_cast<real_type>(dy);
+      snaKK.rij(ii,offset,2) = static_cast<real_type>(dz);
       // pair snap uses jelem here, but we use jtype, see compute_sna_grid.cpp
       // actually since the views here have values starting at 0, let's use jelem
-      my_sna.wj(ii,offset) = static_cast<real_type>(d_wjelem[jelem]);
-      my_sna.rcutij(ii,offset) = static_cast<real_type>((2.0 * d_radelem[jelem])*rcutfac);
-      my_sna.inside(ii,offset) = j;
+      snaKK.wj(ii,offset) = static_cast<real_type>(d_wjelem[jelem]);
+      snaKK.rcutij(ii,offset) = static_cast<real_type>((2.0 * d_radelem[jelem])*rcutfac);
+      snaKK.inside(ii,offset) = j;
       if (switchinnerflag) {
-        my_sna.sinnerij(ii,offset) = 0.5*(d_sinnerelem[ielem] + d_sinnerelem[jelem]);
-        my_sna.dinnerij(ii,offset) = 0.5*(d_dinnerelem[ielem] + d_dinnerelem[jelem]);
+        snaKK.sinnerij(ii,offset) = 0.5*(d_sinnerelem[ielem] + d_sinnerelem[jelem]);
+        snaKK.dinnerij(ii,offset) = 0.5*(d_dinnerelem[ielem] + d_dinnerelem[jelem]);
       }
       if (chemflag)
-        my_sna.element(ii,offset) = jelem;
+        snaKK.element(ii,offset) = jelem;
       else
-        my_sna.element(ii,offset) = 0;
+        snaKK.element(ii,offset) = 0;
       offset++;
     }
   }
@@ -592,22 +586,22 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
         int jtype = type(j);
         int jelem = 0;
         if (chemflag) jelem = d_map[jtype];
-        my_sna.rij(ii,offset,0) = static_cast<real_type>(dx);
-        my_sna.rij(ii,offset,1) = static_cast<real_type>(dy);
-        my_sna.rij(ii,offset,2) = static_cast<real_type>(dz);
+        snaKK.rij(ii,offset,0) = static_cast<real_type>(dx);
+        snaKK.rij(ii,offset,1) = static_cast<real_type>(dy);
+        snaKK.rij(ii,offset,2) = static_cast<real_type>(dz);
         // pair snap uses jelem here, but we use jtype, see compute_sna_grid.cpp
         // actually since the views here have values starting at 0, let's use jelem
-        my_sna.wj(ii,offset) = static_cast<real_type>(d_wjelem[jelem]);
-        my_sna.rcutij(ii,offset) = static_cast<real_type>((2.0 * d_radelem[jelem])*rcutfac);
-        my_sna.inside(ii,offset) = j;
+        snaKK.wj(ii,offset) = static_cast<real_type>(d_wjelem[jelem]);
+        snaKK.rcutij(ii,offset) = static_cast<real_type>((2.0 * d_radelem[jelem])*rcutfac);
+        snaKK.inside(ii,offset) = j;
         if (switchinnerflag) {
-          my_sna.sinnerij(ii,offset) = 0.5*(d_sinnerelem[ielem] + d_sinnerelem[jelem]);
-          my_sna.dinnerij(ii,offset) = 0.5*(d_dinnerelem[ielem] + d_dinnerelem[jelem]);
+          snaKK.sinnerij(ii,offset) = 0.5*(d_sinnerelem[ielem] + d_sinnerelem[jelem]);
+          snaKK.dinnerij(ii,offset) = 0.5*(d_dinnerelem[ielem] + d_dinnerelem[jelem]);
         }
         if (chemflag)
-          my_sna.element(ii,offset) = jelem;
+          snaKK.element(ii,offset) = jelem;
         else
-          my_sna.element(ii,offset) = 0;
+          snaKK.element(ii,offset) = 0;
       }
       offset++;
     }
@@ -619,7 +613,6 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
 template<class DeviceType, typename real_type, int vector_length>
 KOKKOS_INLINE_FUNCTION
 void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridComputeCayleyKlein,const int iatom_mod, const int jnbor, const int iatom_div) const {
-  SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
 
   const int ii = iatom_mod + iatom_div * vector_length;
   if (ii >= chunk_size) return;
@@ -627,28 +620,26 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
   const int ninside = d_ninside(ii);
   if (jnbor >= ninside) return;
 
-  my_sna.compute_cayley_klein(iatom_mod,jnbor,iatom_div);
+  snaKK.compute_cayley_klein(iatom_mod,jnbor,iatom_div);
 }
 
 template<class DeviceType, typename real_type, int vector_length>
 KOKKOS_INLINE_FUNCTION
 void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridPreUi, const int iatom_mod, const int j, const int iatom_div) const {
-  SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
 
   const int ii = iatom_mod + iatom_div * vector_length;
   if (ii >= chunk_size) return;
 
-  int itype = type(ii);
+  //int itype = type(ii);
   // force ielem to be zero (i.e. type 1) per `compute_sna_grid.cpp`
   int ielem = 0;
 
-  my_sna.pre_ui(iatom_mod, j, ielem, iatom_div);
+  snaKK.pre_ui(iatom_mod, j, ielem, iatom_div);
 }
 
 template<class DeviceType, typename real_type, int vector_length>
 KOKKOS_INLINE_FUNCTION
 void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridComputeUiSmall,const typename Kokkos::TeamPolicy<DeviceType,TagCSNAGridComputeUiSmall>::member_type& team) const {
-  SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
 
   // extract flattened atom_div / neighbor number / bend_location
   int flattened_idx = team.team_rank() + team.league_rank() * team_size_compute_ui;
@@ -667,7 +658,7 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
     const int ninside = d_ninside(ii);
     if (jj >= ninside) return;
 
-    my_sna.compute_ui_small(team, iatom_mod, jbend, jj, iatom_div);
+    snaKK.compute_ui_small(team, iatom_mod, jbend, jj, iatom_div);
   });
 
 }
@@ -675,7 +666,6 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
 template<class DeviceType, typename real_type, int vector_length>
 KOKKOS_INLINE_FUNCTION
 void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridComputeUiLarge,const typename Kokkos::TeamPolicy<DeviceType,TagCSNAGridComputeUiLarge>::member_type& team) const {
-  SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
 
   // extract flattened atom_div / neighbor number / bend location
   int flattened_idx = team.team_rank() + team.league_rank() * team_size_compute_ui;
@@ -692,28 +682,27 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
     const int ninside = d_ninside(ii);
     if (jj >= ninside) return;
 
-    my_sna.compute_ui_large(team,iatom_mod, jj, iatom_div);
+    snaKK.compute_ui_large(team,iatom_mod, jj, iatom_div);
   });
 }
 
 template<class DeviceType, typename real_type, int vector_length>
 KOKKOS_INLINE_FUNCTION
 void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridTransformUi,const int iatom_mod, const int idxu, const int iatom_div) const {
-  SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
 
   const int iatom = iatom_mod + iatom_div * vector_length;
   if (iatom >= chunk_size) return;
 
-  if (idxu > my_sna.idxu_max) return;
+  if (idxu > snaKK.idxu_max) return;
 
   int elem_count = chemflag ? nelements : 1;
 
   for (int ielem = 0; ielem < elem_count; ielem++){
 
-    const FullHalfMapper mapper = my_sna.idxu_full_half[idxu];
+    const FullHalfMapper mapper = snaKK.idxu_full_half[idxu];
 
-    auto utot_re = my_sna.ulisttot_re_pack(iatom_mod, mapper.idxu_half, ielem, iatom_div);
-    auto utot_im = my_sna.ulisttot_im_pack(iatom_mod, mapper.idxu_half, ielem, iatom_div);
+    auto utot_re = snaKK.ulisttot_re_pack(iatom_mod, mapper.idxu_half, ielem, iatom_div);
+    auto utot_im = snaKK.ulisttot_im_pack(iatom_mod, mapper.idxu_half, ielem, iatom_div);
 
     if (mapper.flip_sign == 1){
       utot_im = -utot_im;
@@ -721,11 +710,11 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
       utot_re = -utot_re;
     }
 
-    my_sna.ulisttot_pack(iatom_mod, idxu, ielem, iatom_div) = { utot_re, utot_im };
+    snaKK.ulisttot_pack(iatom_mod, idxu, ielem, iatom_div) = { utot_re, utot_im };
 
     if (mapper.flip_sign == 0) {
-      my_sna.ylist_pack_re(iatom_mod, mapper.idxu_half, ielem, iatom_div) = 0.;
-      my_sna.ylist_pack_im(iatom_mod, mapper.idxu_half, ielem, iatom_div) = 0.;
+      snaKK.ylist_pack_re(iatom_mod, mapper.idxu_half, ielem, iatom_div) = 0.;
+      snaKK.ylist_pack_im(iatom_mod, mapper.idxu_half, ielem, iatom_div) = 0.;
     }
   }
 }
@@ -733,46 +722,43 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
 template<class DeviceType, typename real_type, int vector_length>
 KOKKOS_INLINE_FUNCTION
 void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridComputeZi,const int iatom_mod, const int jjz, const int iatom_div) const {
-  SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
 
   const int iatom = iatom_mod + iatom_div * vector_length;
   if (iatom >= chunk_size) return;
 
-  if (jjz >= my_sna.idxz_max) return;
+  if (jjz >= snaKK.idxz_max) return;
 
-  my_sna.compute_zi(iatom_mod,jjz,iatom_div);
+  snaKK.compute_zi(iatom_mod,jjz,iatom_div);
 }
 
 template<class DeviceType, typename real_type, int vector_length>
 KOKKOS_INLINE_FUNCTION
 void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridComputeBi,const int iatom_mod, const int jjb, const int iatom_div) const {
-  SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
 
   const int iatom = iatom_mod + iatom_div * vector_length;
   if (iatom >= chunk_size) return;
 
-  if (jjb >= my_sna.idxb_max) return;
+  if (jjb >= snaKK.idxb_max) return;
 
-  my_sna.compute_bi(iatom_mod,jjb,iatom_div);
+  snaKK.compute_bi(iatom_mod,jjb,iatom_div);
 }
 
 template<class DeviceType, typename real_type, int vector_length>
 KOKKOS_INLINE_FUNCTION
 void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridTransformBi,const int iatom_mod, const int idxb, const int iatom_div) const {
-  SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
 
   const int iatom = iatom_mod + iatom_div * vector_length;
   if (iatom >= chunk_size) return;
 
-  if (idxb >= my_sna.idxb_max) return;
+  if (idxb >= snaKK.idxb_max) return;
 
-  const int ntriples = my_sna.ntriples;
+  const int ntriples = snaKK.ntriples;
 
   for (int itriple = 0; itriple < ntriples; itriple++) {
 
-    const real_type blocal = my_sna.blist_pack(iatom_mod, idxb, itriple, iatom_div);
+    const real_type blocal = snaKK.blist_pack(iatom_mod, idxb, itriple, iatom_div);
 
-    my_sna.blist(iatom, itriple, idxb) = blocal;
+    snaKK.blist(iatom, itriple, idxb) = blocal;
   }
 
 }
@@ -780,8 +766,6 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
 template<class DeviceType, typename real_type, int vector_length>
 KOKKOS_INLINE_FUNCTION
 void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridLocalFill, const int& ii) const {
-  SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
-
 
   // extract grid index
   int igrid = ii + chunk_offset;
@@ -840,7 +824,7 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
   for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
     const auto idxb = icoeff % idxb_max;
     const auto idx_chem = icoeff / idxb_max;
-    d_gridall(igrid,icoeff+3) = my_sna.blist(ii,idx_chem,idxb);
+    d_gridall(igrid,icoeff+3) = snaKK.blist(ii,idx_chem,idxb);
   }
 
 }
diff --git a/src/KOKKOS/compute_sna_grid_local_kokkos.h b/src/KOKKOS/compute_sna_grid_local_kokkos.h
index 9073b921c1..2f2ae59426 100644
--- a/src/KOKKOS/compute_sna_grid_local_kokkos.h
+++ b/src/KOKKOS/compute_sna_grid_local_kokkos.h
@@ -225,7 +225,7 @@ class ComputeSNAGridLocalKokkos : public ComputeSNAGridLocal {
 
   Kokkos::View<real_type*, DeviceType> d_radelem;              // element radii
   Kokkos::View<real_type*, DeviceType> d_wjelem;               // elements weights
-  //Kokkos::View<real_type**, Kokkos::LayoutRight, DeviceType> d_coeffelem;           // element bispectrum coefficients
+  Kokkos::View<real_type**, Kokkos::LayoutRight, DeviceType> d_coeffelem;           // element bispectrum coefficients
   Kokkos::View<real_type*, DeviceType> d_sinnerelem;           // element inner cutoff midpoint
   Kokkos::View<real_type*, DeviceType> d_dinnerelem;           // element inner cutoff half-width
   Kokkos::View<T_INT*, DeviceType> d_ninside;                // ninside for all atoms in list
@@ -271,6 +271,8 @@ class ComputeSNAGridLocalKokkos : public ComputeSNAGridLocal {
   double h0, h1, h2, h3, h4, h5;
   double lo0, lo1, lo2;
 
+  // Make SNAKokkos a friend
+  friend class SNAKokkos<DeviceType, real_type, vector_length>;
 };
 
 // These wrapper classes exist to make the compute style factory happy/avoid having
diff --git a/src/KOKKOS/compute_sna_grid_local_kokkos_impl.h b/src/KOKKOS/compute_sna_grid_local_kokkos_impl.h
index 8f6958904b..1a40af4e8c 100644
--- a/src/KOKKOS/compute_sna_grid_local_kokkos_impl.h
+++ b/src/KOKKOS/compute_sna_grid_local_kokkos_impl.h
@@ -121,13 +121,9 @@ ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::ComputeSNAGridL
   }
   Kokkos::deep_copy(d_test,h_test);
 
-  double bytes =  MemKK::memory_usage(d_wjelem);
-
-  snaKK = SNAKokkos<DeviceType, real_type, vector_length>(rfac0,twojmax,
-    rmin0,switchflag,bzeroflag,chemflag,bnormflag,wselfallflag,nelements,switchinnerflag);
+  snaKK = SNAKokkos<DeviceType, real_type, vector_length>(*this);
   snaKK.grow_rij(0,0);
   snaKK.init();
-
 }
 
 // Destructor
@@ -386,8 +382,6 @@ void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator()
   //       routines and avoid having to loop over all atoms (which limits us to
   //       natoms = max team size).
 
-  SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
-
   // basic quantities associated with this team:
   // team_rank : rank of thread in this team
   // league_rank : rank of team in this league
@@ -405,10 +399,10 @@ void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator()
   // This is used to cache whether or not an atom is within the cutoff.
   // If it is, type_cache is assigned to the atom type.
   // If it's not, it's assigned to -1.
-  const int tile_size = ntotal; //max_neighs; // number of elements per thread
-  const int team_rank = team.team_rank();
-  const int scratch_shift = team_rank * tile_size; // offset into pointer for entire team
-  int* type_cache = (int*)team.team_shmem().get_shmem(team.team_size() * tile_size * sizeof(int), 0) + scratch_shift;
+  //const int tile_size = ntotal; //max_neighs; // number of elements per thread
+  //const int team_rank = team.team_rank();
+  //const int scratch_shift = team_rank * tile_size; // offset into pointer for entire team
+  //int* type_cache = (int*)team.team_shmem().get_shmem(team.team_size() * tile_size * sizeof(int), 0) + scratch_shift;
 
   // convert to grid indices
 
@@ -475,7 +469,7 @@ void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator()
   const int itype = 1;
   int ielem = 0;
   if (chemflag) ielem = d_map[itype];
-  const double radi = d_radelem[ielem];
+  //const double radi = d_radelem[ielem];
 
   // We need a DomainKokkos::lamda2x parallel for loop here, but let's ignore for now.
   // The purpose here is to transform for triclinic boxes.
@@ -503,7 +497,6 @@ void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator()
 
     if (jtype >= 0)
       ninside++;
-
   }
 
   /*
@@ -544,22 +537,22 @@ void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator()
     if (rsq < rnd_cutsq(itype,jtype) && rsq > 1e-20) {
       int jelem = 0;
       if (chemflag) jelem = d_map[jtype];
-      my_sna.rij(ii,offset,0) = static_cast<real_type>(dx);
-      my_sna.rij(ii,offset,1) = static_cast<real_type>(dy);
-      my_sna.rij(ii,offset,2) = static_cast<real_type>(dz);
+      snaKK.rij(ii,offset,0) = static_cast<real_type>(dx);
+      snaKK.rij(ii,offset,1) = static_cast<real_type>(dy);
+      snaKK.rij(ii,offset,2) = static_cast<real_type>(dz);
       // pair snap uses jelem here, but we use jtype, see compute_sna_grid.cpp
       // actually since the views here have values starting at 0, let's use jelem
-      my_sna.wj(ii,offset) = static_cast<real_type>(d_wjelem[jelem]);
-      my_sna.rcutij(ii,offset) = static_cast<real_type>((2.0 * d_radelem[jelem])*rcutfac);
-      my_sna.inside(ii,offset) = j;
+      snaKK.wj(ii,offset) = static_cast<real_type>(d_wjelem[jelem]);
+      snaKK.rcutij(ii,offset) = static_cast<real_type>((2.0 * d_radelem[jelem])*rcutfac);
+      snaKK.inside(ii,offset) = j;
       if (switchinnerflag) {
-        my_sna.sinnerij(ii,offset) = 0.5*(d_sinnerelem[ielem] + d_sinnerelem[jelem]);
-        my_sna.dinnerij(ii,offset) = 0.5*(d_dinnerelem[ielem] + d_dinnerelem[jelem]);
+        snaKK.sinnerij(ii,offset) = 0.5*(d_sinnerelem[ielem] + d_sinnerelem[jelem]);
+        snaKK.dinnerij(ii,offset) = 0.5*(d_dinnerelem[ielem] + d_dinnerelem[jelem]);
       }
       if (chemflag)
-        my_sna.element(ii,offset) = jelem;
+        snaKK.element(ii,offset) = jelem;
       else
-        my_sna.element(ii,offset) = 0;
+        snaKK.element(ii,offset) = 0;
       offset++;
     }
   }
@@ -576,22 +569,22 @@ void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator()
       int jtype = type(j);
       int jelem = 0;
       if (chemflag) jelem = d_map[jtype];
-      my_sna.rij(ii,offset,0) = static_cast<real_type>(dx);
-      my_sna.rij(ii,offset,1) = static_cast<real_type>(dy);
-      my_sna.rij(ii,offset,2) = static_cast<real_type>(dz);
+      snaKK.rij(ii,offset,0) = static_cast<real_type>(dx);
+      snaKK.rij(ii,offset,1) = static_cast<real_type>(dy);
+      snaKK.rij(ii,offset,2) = static_cast<real_type>(dz);
       // pair snap uses jelem here, but we use jtype, see compute_sna_grid.cpp
       // actually since the views here have values starting at 0, let's use jelem
-      my_sna.wj(ii,offset) = static_cast<real_type>(d_wjelem[jelem]);
-      my_sna.rcutij(ii,offset) = static_cast<real_type>((2.0 * d_radelem[jelem])*rcutfac);
-      my_sna.inside(ii,offset) = j;
+      snaKK.wj(ii,offset) = static_cast<real_type>(d_wjelem[jelem]);
+      snaKK.rcutij(ii,offset) = static_cast<real_type>((2.0 * d_radelem[jelem])*rcutfac);
+      snaKK.inside(ii,offset) = j;
       if (switchinnerflag) {
-        my_sna.sinnerij(ii,offset) = 0.5*(d_sinnerelem[ielem] + d_sinnerelem[jelem]);
-        my_sna.dinnerij(ii,offset) = 0.5*(d_dinnerelem[ielem] + d_dinnerelem[jelem]);
+        snaKK.sinnerij(ii,offset) = 0.5*(d_sinnerelem[ielem] + d_sinnerelem[jelem]);
+        snaKK.dinnerij(ii,offset) = 0.5*(d_dinnerelem[ielem] + d_dinnerelem[jelem]);
       }
       if (chemflag)
-        my_sna.element(ii,offset) = jelem;
+        snaKK.element(ii,offset) = jelem;
       else
-        my_sna.element(ii,offset) = 0;
+        snaKK.element(ii,offset) = 0;
       offset++;
     }
   }
@@ -611,22 +604,22 @@ void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator()
         int jtype = type(j);
         int jelem = 0;
         if (chemflag) jelem = d_map[jtype];
-        my_sna.rij(ii,offset,0) = static_cast<real_type>(dx);
-        my_sna.rij(ii,offset,1) = static_cast<real_type>(dy);
-        my_sna.rij(ii,offset,2) = static_cast<real_type>(dz);
+        snaKK.rij(ii,offset,0) = static_cast<real_type>(dx);
+        snaKK.rij(ii,offset,1) = static_cast<real_type>(dy);
+        snaKK.rij(ii,offset,2) = static_cast<real_type>(dz);
         // pair snap uses jelem here, but we use jtype, see compute_sna_grid.cpp
         // actually since the views here have values starting at 0, let's use jelem
-        my_sna.wj(ii,offset) = static_cast<real_type>(d_wjelem[jelem]);
-        my_sna.rcutij(ii,offset) = static_cast<real_type>((2.0 * d_radelem[jelem])*rcutfac);
-        my_sna.inside(ii,offset) = j;
+        snaKK.wj(ii,offset) = static_cast<real_type>(d_wjelem[jelem]);
+        snaKK.rcutij(ii,offset) = static_cast<real_type>((2.0 * d_radelem[jelem])*rcutfac);
+        snaKK.inside(ii,offset) = j;
         if (switchinnerflag) {
-          my_sna.sinnerij(ii,offset) = 0.5*(d_sinnerelem[ielem] + d_sinnerelem[jelem]);
-          my_sna.dinnerij(ii,offset) = 0.5*(d_dinnerelem[ielem] + d_dinnerelem[jelem]);
+          snaKK.sinnerij(ii,offset) = 0.5*(d_sinnerelem[ielem] + d_sinnerelem[jelem]);
+          snaKK.dinnerij(ii,offset) = 0.5*(d_dinnerelem[ielem] + d_dinnerelem[jelem]);
         }
         if (chemflag)
-          my_sna.element(ii,offset) = jelem;
+          snaKK.element(ii,offset) = jelem;
         else
-          my_sna.element(ii,offset) = 0;
+          snaKK.element(ii,offset) = 0;
       }
       offset++;
     }
@@ -638,7 +631,6 @@ void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator()
 template<class DeviceType, typename real_type, int vector_length>
 KOKKOS_INLINE_FUNCTION
 void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridLocalComputeCayleyKlein,const int iatom_mod, const int jnbor, const int iatom_div) const {
-  SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
 
   const int ii = iatom_mod + iatom_div * vector_length;
   if (ii >= chunk_size) return;
@@ -646,28 +638,26 @@ void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator()
   const int ninside = d_ninside(ii);
   if (jnbor >= ninside) return;
 
-  my_sna.compute_cayley_klein(iatom_mod,jnbor,iatom_div);
+  snaKK.compute_cayley_klein(iatom_mod,jnbor,iatom_div);
 }
 
 template<class DeviceType, typename real_type, int vector_length>
 KOKKOS_INLINE_FUNCTION
 void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridLocalPreUi, const int iatom_mod, const int j, const int iatom_div) const {
-  SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
 
   const int ii = iatom_mod + iatom_div * vector_length;
   if (ii >= chunk_size) return;
 
-  int itype = type(ii);
+  //int itype = type(ii);
   // force ielem to be zero (i.e. type 1) per `compute_sna_grid.cpp`
   int ielem = 0;
 
-  my_sna.pre_ui(iatom_mod, j, ielem, iatom_div);
+  snaKK.pre_ui(iatom_mod, j, ielem, iatom_div);
 }
 
 template<class DeviceType, typename real_type, int vector_length>
 KOKKOS_INLINE_FUNCTION
 void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridLocalComputeUiSmall,const typename Kokkos::TeamPolicy<DeviceType,TagCSNAGridLocalComputeUiSmall>::member_type& team) const {
-  SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
 
   // extract flattened atom_div / neighbor number / bend_location
   int flattened_idx = team.team_rank() + team.league_rank() * team_size_compute_ui;
@@ -686,7 +676,7 @@ void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator()
     const int ninside = d_ninside(ii);
     if (jj >= ninside) return;
 
-    my_sna.compute_ui_small(team, iatom_mod, jbend, jj, iatom_div);
+    snaKK.compute_ui_small(team, iatom_mod, jbend, jj, iatom_div);
   });
 
 }
@@ -694,7 +684,6 @@ void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator()
 template<class DeviceType, typename real_type, int vector_length>
 KOKKOS_INLINE_FUNCTION
 void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridLocalComputeUiLarge,const typename Kokkos::TeamPolicy<DeviceType,TagCSNAGridLocalComputeUiLarge>::member_type& team) const {
-  SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
 
   // extract flattened atom_div / neighbor number / bend location
   int flattened_idx = team.team_rank() + team.league_rank() * team_size_compute_ui;
@@ -711,28 +700,27 @@ void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator()
     const int ninside = d_ninside(ii);
     if (jj >= ninside) return;
 
-    my_sna.compute_ui_large(team,iatom_mod, jj, iatom_div);
+    snaKK.compute_ui_large(team,iatom_mod, jj, iatom_div);
   });
 }
 
 template<class DeviceType, typename real_type, int vector_length>
 KOKKOS_INLINE_FUNCTION
 void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridLocalTransformUi,const int iatom_mod, const int idxu, const int iatom_div) const {
-  SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
 
   const int iatom = iatom_mod + iatom_div * vector_length;
   if (iatom >= chunk_size) return;
 
-  if (idxu > my_sna.idxu_max) return;
+  if (idxu > snaKK.idxu_max) return;
 
   int elem_count = chemflag ? nelements : 1;
 
   for (int ielem = 0; ielem < elem_count; ielem++){
 
-    const FullHalfMapper mapper = my_sna.idxu_full_half[idxu];
+    const FullHalfMapper mapper = snaKK.idxu_full_half[idxu];
 
-    auto utot_re = my_sna.ulisttot_re_pack(iatom_mod, mapper.idxu_half, ielem, iatom_div);
-    auto utot_im = my_sna.ulisttot_im_pack(iatom_mod, mapper.idxu_half, ielem, iatom_div);
+    auto utot_re = snaKK.ulisttot_re_pack(iatom_mod, mapper.idxu_half, ielem, iatom_div);
+    auto utot_im = snaKK.ulisttot_im_pack(iatom_mod, mapper.idxu_half, ielem, iatom_div);
 
     if (mapper.flip_sign == 1){
       utot_im = -utot_im;
@@ -740,11 +728,11 @@ void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator()
       utot_re = -utot_re;
     }
 
-    my_sna.ulisttot_pack(iatom_mod, idxu, ielem, iatom_div) = { utot_re, utot_im };
+    snaKK.ulisttot_pack(iatom_mod, idxu, ielem, iatom_div) = { utot_re, utot_im };
 
     if (mapper.flip_sign == 0) {
-      my_sna.ylist_pack_re(iatom_mod, mapper.idxu_half, ielem, iatom_div) = 0.;
-      my_sna.ylist_pack_im(iatom_mod, mapper.idxu_half, ielem, iatom_div) = 0.;
+      snaKK.ylist_pack_re(iatom_mod, mapper.idxu_half, ielem, iatom_div) = 0.;
+      snaKK.ylist_pack_im(iatom_mod, mapper.idxu_half, ielem, iatom_div) = 0.;
     }
   }
 }
@@ -752,46 +740,43 @@ void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator()
 template<class DeviceType, typename real_type, int vector_length>
 KOKKOS_INLINE_FUNCTION
 void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridLocalComputeZi,const int iatom_mod, const int jjz, const int iatom_div) const {
-  SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
 
   const int iatom = iatom_mod + iatom_div * vector_length;
   if (iatom >= chunk_size) return;
 
-  if (jjz >= my_sna.idxz_max) return;
+  if (jjz >= snaKK.idxz_max) return;
 
-  my_sna.compute_zi(iatom_mod,jjz,iatom_div);
+  snaKK.compute_zi(iatom_mod,jjz,iatom_div);
 }
 
 template<class DeviceType, typename real_type, int vector_length>
 KOKKOS_INLINE_FUNCTION
 void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridLocalComputeBi,const int iatom_mod, const int jjb, const int iatom_div) const {
-  SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
 
   const int iatom = iatom_mod + iatom_div * vector_length;
   if (iatom >= chunk_size) return;
 
-  if (jjb >= my_sna.idxb_max) return;
+  if (jjb >= snaKK.idxb_max) return;
 
-  my_sna.compute_bi(iatom_mod,jjb,iatom_div);
+  snaKK.compute_bi(iatom_mod,jjb,iatom_div);
 }
 
 template<class DeviceType, typename real_type, int vector_length>
 KOKKOS_INLINE_FUNCTION
 void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridLocalTransformBi,const int iatom_mod, const int idxb, const int iatom_div) const {
-  SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
 
   const int iatom = iatom_mod + iatom_div * vector_length;
   if (iatom >= chunk_size) return;
 
-  if (idxb >= my_sna.idxb_max) return;
+  if (idxb >= snaKK.idxb_max) return;
 
-  const int ntriples = my_sna.ntriples;
+  const int ntriples = snaKK.ntriples;
 
   for (int itriple = 0; itriple < ntriples; itriple++) {
 
-    const real_type blocal = my_sna.blist_pack(iatom_mod, idxb, itriple, iatom_div);
+    const real_type blocal = snaKK.blist_pack(iatom_mod, idxb, itriple, iatom_div);
 
-    my_sna.blist(iatom, itriple, idxb) = blocal;
+    snaKK.blist(iatom, itriple, idxb) = blocal;
   }
 
 }
@@ -799,8 +784,6 @@ void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator()
 template<class DeviceType, typename real_type, int vector_length>
 KOKKOS_INLINE_FUNCTION
 void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridLocal2Fill, const int& ii) const {
-  SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
-
 
   // extract grid index
   int igrid = ii + chunk_offset;
@@ -859,7 +842,7 @@ void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator()
   for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
     const auto idxb = icoeff % idxb_max;
     const auto idx_chem = icoeff / idxb_max;
-    d_alocal(igrid,icoeff+6) = my_sna.blist(ii,idx_chem,idxb);
+    d_alocal(igrid,icoeff+6) = snaKK.blist(ii,idx_chem,idxb);
   }
 
 }
diff --git a/src/KOKKOS/pair_snap_kokkos.h b/src/KOKKOS/pair_snap_kokkos.h
index 660503eed8..4dc4029d12 100644
--- a/src/KOKKOS/pair_snap_kokkos.h
+++ b/src/KOKKOS/pair_snap_kokkos.h
@@ -375,7 +375,6 @@ class PairSNAPKokkos : public PairSNAP {
 
   // Make SNAKokkos a friend
   friend class SNAKokkos<DeviceType, real_type, vector_length>;
-
 };
 
 
diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h
index 2b9b862645..783043e6d9 100644
--- a/src/KOKKOS/pair_snap_kokkos_impl.h
+++ b/src/KOKKOS/pair_snap_kokkos_impl.h
@@ -536,8 +536,7 @@ void PairSNAPKokkos<DeviceType, real_type, vector_length>::coeff(int narg, char
   Kokkos::deep_copy(d_dinnerelem,h_dinnerelem);
   Kokkos::deep_copy(d_map,h_map);
 
-  snaKK = SNAKokkos<DeviceType, real_type, vector_length>(*this); //rfac0,twojmax,
-    //rmin0,switchflag,bzeroflag,chemflag,bnormflag,wselfallflag,nelements,switchinnerflag);
+  snaKK = SNAKokkos<DeviceType, real_type, vector_length>(*this);
   snaKK.grow_rij(0,0);
   snaKK.init();
 }
diff --git a/src/KOKKOS/sna_kokkos.h b/src/KOKKOS/sna_kokkos.h
index 5ba5c159ac..61aebaf97d 100644
--- a/src/KOKKOS/sna_kokkos.h
+++ b/src/KOKKOS/sna_kokkos.h
@@ -172,9 +172,9 @@ class SNAKokkos {
   KOKKOS_INLINE_FUNCTION
   SNAKokkos(const SNAKokkos<DeviceType,real_type,vector_length>& sna, const typename Kokkos::TeamPolicy<DeviceType>::member_type& team);
 
+  template<class CopyClass>
   inline
-  //SNAKokkos(real_type, int, real_type, int, int, int, int, int, int, int);
-  SNAKokkos(const PairSNAPKokkos<DeviceType, real_type, vector_length>&);
+  SNAKokkos(const CopyClass&);
 
   KOKKOS_INLINE_FUNCTION
   ~SNAKokkos();
diff --git a/src/KOKKOS/sna_kokkos_impl.h b/src/KOKKOS/sna_kokkos_impl.h
index 1ea971d146..622ef0b8ae 100644
--- a/src/KOKKOS/sna_kokkos_impl.h
+++ b/src/KOKKOS/sna_kokkos_impl.h
@@ -29,17 +29,18 @@ static const double MY_PI  = 3.14159265358979323846; // pi
 static const double MY_PI2  = 1.57079632679489661923; // pi/2
 
 template<class DeviceType, typename real_type, int vector_length>
+template<class CopyClass>
 inline
-SNAKokkos<DeviceType, real_type, vector_length>::SNAKokkos(const PairSNAPKokkos<DeviceType, real_type, vector_length>& psk)
-  : rfac0(psk.rfac0), rmin0(psk.rmin0), switch_flag(psk.switchflag),
-    bzero_flag(psk.bzeroflag), chem_flag(psk.chemflag), bnorm_flag(psk.bnormflag),
-    wselfall_flag(psk.wselfallflag), switch_inner_flag(psk.switchinnerflag),
-    quadratic_flag(psk.quadraticflag), twojmax(psk.twojmax), d_coeffelem(psk.d_coeffelem)
+SNAKokkos<DeviceType, real_type, vector_length>::SNAKokkos(const CopyClass& copy)
+  : twojmax(copy.twojmax), d_coeffelem(copy.d_coeffelem), rmin0(copy.rmin0),
+    rfac0(copy.rfac0), switch_flag(copy.switchflag), switch_inner_flag(copy.switchinnerflag),
+    chem_flag(copy.chemflag), bnorm_flag(copy.bnormflag), wselfall_flag(copy.wselfallflag),
+    quadratic_flag(copy.quadraticflag), bzero_flag(copy.bzeroflag)
 {
   wself = static_cast<real_type>(1.0);
 
   if (chem_flag)
-    nelements = psk.nelements;
+    nelements = copy.nelements;
   else
     nelements = 1;
 

From 008bf146938fa1992084556e85141222eaa81983 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 14 Jan 2025 15:49:40 -0700
Subject: [PATCH 420/488] Fix compile issues from #4391

---
 src/KOKKOS/compute_sna_grid_kokkos.h          |  71 ++++--
 src/KOKKOS/compute_sna_grid_kokkos_impl.h     | 217 ++++++++++--------
 src/KOKKOS/compute_sna_grid_local_kokkos.h    |  69 ++++--
 .../compute_sna_grid_local_kokkos_impl.h      | 214 +++++++++--------
 src/KOKKOS/pair_snap_kokkos_impl.h            |  22 +-
 5 files changed, 355 insertions(+), 238 deletions(-)

diff --git a/src/KOKKOS/compute_sna_grid_kokkos.h b/src/KOKKOS/compute_sna_grid_kokkos.h
index a65ff44546..ac378b07df 100644
--- a/src/KOKKOS/compute_sna_grid_kokkos.h
+++ b/src/KOKKOS/compute_sna_grid_kokkos.h
@@ -53,7 +53,6 @@ struct TagPairSNAPTransformUi{}; // re-order ulisttot from SoA to AoSoA, zero yl
 struct TagPairSNAPComputeZi{};
 struct TagPairSNAPBeta{};
 struct TagPairSNAPComputeBi{};
-struct TagPairSNAPTransformBi{}; // re-order blist from AoSoA to AoS
 struct TagPairSNAPComputeYi{};
 struct TagPairSNAPComputeYiWithZlist{};
 template<int dir>
@@ -68,9 +67,8 @@ struct TagCSNAGridPreUi{};
 struct TagCSNAGridComputeUiSmall{}; // more parallelism, more divergence
 struct TagCSNAGridComputeUiLarge{}; // less parallelism, no divergence
 struct TagCSNAGridTransformUi{}; // re-order ulisttot from SoA to AoSoA, zero ylist
-struct TagCSNAGridComputeZi{};
-struct TagCSNAGridComputeBi{};
-struct TagCSNAGridTransformBi{}; // re-order blist from AoSoA to AoS
+template <bool chemsnap> struct TagCSNAGridComputeZi{};
+template <bool chemsnap> struct TagCSNAGridComputeBi{};
 struct TagCSNAGridLocalFill{}; // fill the gridlocal array
 //struct TagCSNAGridLocalFill2{}; // fill the gridlocal array using same kinda loop as ComputeForce
 
@@ -114,9 +112,10 @@ class ComputeSNAGridKokkos : public ComputeSNAGrid {
   static constexpr int team_size_compute_ui = 2;
   static constexpr int tile_size_transform_ui = 2;
   static constexpr int tile_size_compute_zi = 2;
+  static constexpr int min_blocks_compute_zi = 0; // no minimum bound
   static constexpr int tile_size_compute_bi = 2;
-  static constexpr int tile_size_transform_bi = 2;
   static constexpr int tile_size_compute_yi = 2;
+  static constexpr int min_blocks_compute_yi = 0; // no minimum bound
   static constexpr int team_size_compute_fused_deidrj = 2;
 #else
   static constexpr int team_size_compute_neigh = 4;
@@ -126,33 +125,44 @@ class ComputeSNAGridKokkos : public ComputeSNAGrid {
   static constexpr int tile_size_transform_ui = 4;
   static constexpr int tile_size_compute_zi = 8;
   static constexpr int tile_size_compute_bi = 4;
-  static constexpr int tile_size_transform_bi = 4;
   static constexpr int tile_size_compute_yi = 8;
   static constexpr int team_size_compute_fused_deidrj = sizeof(real_type) == 4 ? 4 : 2;
+
+  // this empirically reduces perf fluctuations from compiler version to compiler version
+  static constexpr int min_blocks_compute_zi = 4;
+  static constexpr int min_blocks_compute_yi = 4;
 #endif
 
   // Custom MDRangePolicy, Rank3, to reduce verbosity of kernel launches
   // This hides the Kokkos::IndexType<int> and Kokkos::Rank<3...>
   // and reduces the verbosity of the LaunchBound by hiding the explicit
   // multiplication by vector_length
-  template <class Device, int num_tiles, class TagComputeSNAP>
-  using Snap3DRangePolicy = typename Kokkos::MDRangePolicy<Device, Kokkos::IndexType<int>, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, Kokkos::LaunchBounds<vector_length * num_tiles>, TagComputeSNAP>;
+  template <class Device, int num_tiles, class TagComputeSNA, int min_blocks = 0>
+  using Snap3DRangePolicy = typename Kokkos::MDRangePolicy<Device, Kokkos::IndexType<int>, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, Kokkos::LaunchBounds<vector_length * num_tiles, min_blocks>, TagComputeSNA>;
 
   // MDRangePolicy for the 3D grid loop:
-  template <class Device, class TagComputeSNAP>
+  template <class Device, class TagComputeSNA>
   using CSNAGrid3DPolicy = typename Kokkos::MDRangePolicy<Device, Kokkos::IndexType<int>, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>>;
 
   // Testing out team policies
-  template <class Device, int num_teams,  class TagComputeSNAP>
-  using CSNAGridTeamPolicy = typename Kokkos::TeamPolicy<Device, Kokkos::LaunchBounds<vector_length * num_teams>, TagComputeSNAP>;
-  //using CSNAGridTeamPolicy = typename Kokkos::TeamPolicy<Device, Kokkos::IndexType<int>, Kokkos::IndexType<int>, Kokkos::IndexType<int>, TagComputeSNAP>;
+  template <class Device, int num_teams,  class TagComputeSNA>
+  using CSNAGridTeamPolicy = typename Kokkos::TeamPolicy<Device, Kokkos::LaunchBounds<vector_length * num_teams>, TagComputeSNA>;
+  //using CSNAGridTeamPolicy = typename Kokkos::TeamPolicy<Device, Kokkos::IndexType<int>, Kokkos::IndexType<int>, Kokkos::IndexType<int>, TagComputeSNA>;
   //using team_member = typename team_policy::member_type;
 
   // Custom SnapAoSoATeamPolicy to reduce the verbosity of kernel launches
   // This hides the LaunchBounds abstraction by hiding the explicit
   // multiplication by vector length
-  template <class Device, int num_teams, class TagComputeSNAP>
-  using SnapAoSoATeamPolicy = typename Kokkos::TeamPolicy<Device, Kokkos::LaunchBounds<vector_length * num_teams>, TagComputeSNAP>;
+  template <class Device, int num_teams, class TagComputeSNA>
+  using SnapAoSoATeamPolicy = typename Kokkos::TeamPolicy<Device, Kokkos::LaunchBounds<vector_length * num_teams>, TagComputeSNA>;
+
+  // Helper routine that returns a CPU or a GPU policy as appropriate
+  template <class Device, int num_tiles, class TagComputeSNA, int min_blocks = 0>
+  auto snap_get_policy(const int& chunk_size_div, const int& second_loop) {
+    return Snap3DRangePolicy<Device, num_tiles, TagComputeSNA, min_blocks>({0, 0, 0},
+                                                                 {vector_length, second_loop, chunk_size_div},
+                                                                 {vector_length, num_tiles, 1});
+  }
 
   ComputeSNAGridKokkos(class LAMMPS *, int, char **);
   ~ComputeSNAGridKokkos() override;
@@ -193,7 +203,13 @@ class ComputeSNAGridKokkos : public ComputeSNAGrid {
   void operator() (TagCSNAGridComputeCayleyKlein, const int iatom_mod, const int jnbor, const int iatom_div) const;
 
   KOKKOS_INLINE_FUNCTION
-  void operator() (TagCSNAGridPreUi,const int iatom_mod, const int j, const int iatom_div) const;
+  void operator() (TagCSNAGridPreUi, const int& iatom_mod, const int& j, const int& iatom_div) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (TagCSNAGridPreUi, const int& iatom, const int& j) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (TagCSNAGridPreUi, const int& iatom) const;
 
   KOKKOS_INLINE_FUNCTION
   void operator() (TagCSNAGridComputeUiSmall,const typename Kokkos::TeamPolicy<DeviceType, TagCSNAGridComputeUiSmall>::member_type& team) const;
@@ -202,16 +218,31 @@ class ComputeSNAGridKokkos : public ComputeSNAGrid {
   void operator() (TagCSNAGridComputeUiLarge,const typename Kokkos::TeamPolicy<DeviceType, TagCSNAGridComputeUiLarge>::member_type& team) const;
 
   KOKKOS_INLINE_FUNCTION
-  void operator() (TagCSNAGridTransformUi,const int iatom_mod, const int j, const int iatom_div) const;
+  void operator() (TagCSNAGridTransformUi, const int& iatom_mod, const int& idxu, const int& iatom_div) const;
 
   KOKKOS_INLINE_FUNCTION
-  void operator() (TagCSNAGridComputeZi,const int iatom_mod, const int idxz, const int iatom_div) const;
+  void operator() (TagCSNAGridTransformUi, const int& iatom, const int& idxu) const;
 
   KOKKOS_INLINE_FUNCTION
-  void operator() (TagCSNAGridComputeBi,const int iatom_mod, const int idxb, const int iatom_div) const;
+  void operator() (TagCSNAGridTransformUi, const int& iatom) const;
 
-  KOKKOS_INLINE_FUNCTION
-  void operator() (TagCSNAGridTransformBi,const int iatom_mod, const int idxb, const int iatom_div) const;
+  template <bool chemsnap> KOKKOS_INLINE_FUNCTION
+  void operator() (TagCSNAGridComputeZi<chemsnap>, const int& iatom_mod, const int& idxz, const int& iatom_div) const;
+
+  template <bool chemsnap> KOKKOS_INLINE_FUNCTION
+  void operator() (TagCSNAGridComputeZi<chemsnap>, const int& iatom, const int& idxz) const;
+
+  template <bool chemsnap> KOKKOS_INLINE_FUNCTION
+  void operator() (TagCSNAGridComputeZi<chemsnap>, const int& iatom) const;
+
+  template <bool chemsnap> KOKKOS_INLINE_FUNCTION
+  void operator() (TagCSNAGridComputeBi<chemsnap>, const int& iatom_mod, const int& idxb, const int& iatom_div) const;
+
+  template <bool chemsnap> KOKKOS_INLINE_FUNCTION
+  void operator() (TagCSNAGridComputeBi<chemsnap>, const int& iatom, const int& idxb) const;
+
+  template <bool chemsnap> KOKKOS_INLINE_FUNCTION
+  void operator() (TagCSNAGridComputeBi<chemsnap>, const int& iatom) const;
 
   KOKKOS_INLINE_FUNCTION
   void operator() (TagCSNAGridLocalFill,const int& ii) const;
diff --git a/src/KOKKOS/compute_sna_grid_kokkos_impl.h b/src/KOKKOS/compute_sna_grid_kokkos_impl.h
index 8275e810a3..ec69b8bbdc 100644
--- a/src/KOKKOS/compute_sna_grid_kokkos_impl.h
+++ b/src/KOKKOS/compute_sna_grid_kokkos_impl.h
@@ -222,7 +222,7 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::compute_array()
   // Pre-compute ceil(chunk_size / vector_length) for code cleanliness
   const int chunk_size_div = (chunk_size + vector_length - 1) / vector_length;
 
-  if (triclinic){
+  if (triclinic) {
     /*
     xgrid[0] = domain->h[0]*xgrid[0] + domain->h[5]*xgrid[1] + domain->h[4]*xgrid[2] + domain->boxlo[0];
     xgrid[1] = domain->h[1]*xgrid[1] + domain->h[3]*xgrid[2] + domain->boxlo[1];
@@ -266,10 +266,8 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::compute_array()
 
     //PreUi
     {
-      // tile_size_pre_ui is defined in `compute_sna_grid_kokkos.h`
-      Snap3DRangePolicy<DeviceType, tile_size_pre_ui, TagCSNAGridPreUi>
-        policy_preui({0,0,0},{vector_length,twojmax+1,chunk_size_div},{vector_length,tile_size_pre_ui,1});
-      Kokkos::parallel_for("PreUi",policy_preui,*this);
+      auto policy_pre_ui = snap_get_policy<DeviceType, tile_size_pre_ui, TagCSNAGridPreUi>(chunk_size_div, twojmax + 1);
+      Kokkos::parallel_for("PreUi", policy_pre_ui, *this);
     }
 
     // ComputeUi w/ vector parallelism, shared memory, direct atomicAdd into ulisttot
@@ -292,7 +290,7 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::compute_array()
         policy_ui = policy_ui.set_scratch_size(0, Kokkos::PerTeam(scratch_size));
         Kokkos::parallel_for("ComputeUiSmall", policy_ui, *this);
       } else {
-        // Version w/out parallelism  over j_bend
+        // Version w/out parallelism over j_bend
 
         // total number of teams needed: (natoms / 32) * (ntotal)
         const int n_teams = chunk_size_div * max_neighs;
@@ -307,33 +305,29 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::compute_array()
 
     //TransformUi: un-"fold" ulisttot, zero ylist
     {
-      // team_size_transform_ui is defined in `pair_snap_kokkos.h`
-      Snap3DRangePolicy<DeviceType, tile_size_transform_ui, TagCSNAGridTransformUi>
-          policy_transform_ui({0,0,0},{vector_length,snaKK.idxu_max,chunk_size_div},{vector_length,tile_size_transform_ui,1});
-      Kokkos::parallel_for("TransformUi",policy_transform_ui,*this);
+      // Expand ulisttot_re,_im -> ulisttot
+      // Zero out ylist
+      auto policy_transform_ui = snap_get_policy<DeviceType, tile_size_transform_ui, TagCSNAGridTransformUi>(chunk_size_div, snaKK.idxu_max);
+      Kokkos::parallel_for("TransformUi", policy_transform_ui, *this);
     }
 
-    //Compute bispectrum in AoSoA data layout, transform Bi
+    //Compute bispectrum
+    // team_size_[compute_zi, compute_bi, transform_bi] are defined in `pair_snap_kokkos.h`
 
-    //ComputeZi
-    const int idxz_max = snaKK.idxz_max;
-    Snap3DRangePolicy<DeviceType, tile_size_compute_zi, TagCSNAGridComputeZi>
-        policy_compute_zi({0,0,0},{vector_length,idxz_max,chunk_size_div},{vector_length,tile_size_compute_zi,1});
-    Kokkos::parallel_for("ComputeZi",policy_compute_zi,*this);
+    //ComputeZi and Bi
+    if (nelements > 1) {
+      auto policy_compute_zi = snap_get_policy<DeviceType, tile_size_compute_zi, TagCSNAGridComputeZi<true>, min_blocks_compute_zi>(chunk_size_div, snaKK.idxz_max);
+      Kokkos::parallel_for("ComputeZiChemsnap", policy_compute_zi, *this);
 
-    //ComputeBi
-    const int idxb_max = snaKK.idxb_max;
-    Snap3DRangePolicy<DeviceType, tile_size_compute_bi, TagCSNAGridComputeBi>
-        policy_compute_bi({0,0,0},{vector_length,idxb_max,chunk_size_div},{vector_length,tile_size_compute_bi,1});
-    Kokkos::parallel_for("ComputeBi",policy_compute_bi,*this);
+      auto policy_compute_bi = snap_get_policy<DeviceType, tile_size_compute_bi, TagCSNAGridComputeBi<true>>(chunk_size_div, snaKK.idxb_max);
+      Kokkos::parallel_for("ComputeBiChemsnap", policy_compute_bi, *this);
+    } else {
+      auto policy_compute_zi = snap_get_policy<DeviceType, tile_size_compute_zi, TagCSNAGridComputeZi<false>, min_blocks_compute_zi>(chunk_size_div, snaKK.idxz_max);
+      Kokkos::parallel_for("ComputeZi", policy_compute_zi, *this);
 
-    //Transform data layout of blist out of AoSoA
-    //We need this because `blist` gets used in ComputeForce which doesn't
-    //take advantage of AoSoA, which at best would only be beneficial on the margins
-    //NOTE: Do we need this in compute sna/grid/kk?
-    Snap3DRangePolicy<DeviceType, tile_size_transform_bi, TagCSNAGridTransformBi>
-        policy_transform_bi({0,0,0},{vector_length,idxb_max,chunk_size_div},{vector_length,tile_size_transform_bi,1});
-    Kokkos::parallel_for("TransformBi",policy_transform_bi,*this);
+      auto policy_compute_bi = snap_get_policy<DeviceType, tile_size_compute_bi, TagCSNAGridComputeBi<false>>(chunk_size_div, snaKK.idxb_max);
+      Kokkos::parallel_for("ComputeBi", policy_compute_bi, *this);
+    }
 
     // Fill the grid array with bispectrum values
     {
@@ -346,6 +340,8 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::compute_array()
 
   } // end while
 
+  copymode = 0;
+
   k_gridlocal.template modify<DeviceType>();
   k_gridlocal.template sync<LMPHostType>();
 
@@ -478,7 +474,6 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
 
     if (jtype >= 0)
       ninside++;
-
   }
 
   /*
@@ -609,39 +604,68 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
   */
 }
 
+/* ----------------------------------------------------------------------
+  Pre-compute the Cayley-Klein parameters for reuse in later routines
+------------------------------------------------------------------------- */
 
 template<class DeviceType, typename real_type, int vector_length>
 KOKKOS_INLINE_FUNCTION
 void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridComputeCayleyKlein,const int iatom_mod, const int jnbor, const int iatom_div) const {
 
-  const int ii = iatom_mod + iatom_div * vector_length;
-  if (ii >= chunk_size) return;
+  const int iatom = iatom_mod + iatom_div * vector_length;
+  if (iatom >= chunk_size) return;
 
-  const int ninside = d_ninside(ii);
+  const int ninside = d_ninside(iatom);
   if (jnbor >= ninside) return;
 
-  snaKK.compute_cayley_klein(iatom_mod,jnbor,iatom_div);
+  snaKK.compute_cayley_klein(iatom, jnbor);
+}
+
+/* ----------------------------------------------------------------------
+  Initialize the "ulisttot" structure with non-zero on-diagonal terms
+  and zero terms elsewhere
+------------------------------------------------------------------------- */
+
+template<class DeviceType, typename real_type, int vector_length>
+KOKKOS_INLINE_FUNCTION
+void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridPreUi, const int& iatom_mod, const int& j, const int& iatom_div) const {
+  const int iatom = iatom_mod + iatom_div * vector_length;
+  if (iatom >= chunk_size) return;
+
+  int itype = type(iatom);
+  int ielem = d_map[itype];
+
+  snaKK.pre_ui(iatom, j, ielem);
 }
 
 template<class DeviceType, typename real_type, int vector_length>
 KOKKOS_INLINE_FUNCTION
-void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridPreUi, const int iatom_mod, const int j, const int iatom_div) const {
+void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridPreUi, const int& iatom, const int& j) const {
+  if (iatom >= chunk_size) return;
 
-  const int ii = iatom_mod + iatom_div * vector_length;
-  if (ii >= chunk_size) return;
+  int itype = type(iatom);
+  int ielem = d_map[itype];
 
-  //int itype = type(ii);
-  // force ielem to be zero (i.e. type 1) per `compute_sna_grid.cpp`
-  int ielem = 0;
+  snaKK.pre_ui(iatom, j, ielem);
+}
 
-  snaKK.pre_ui(iatom_mod, j, ielem, iatom_div);
+template<class DeviceType, typename real_type, int vector_length>
+KOKKOS_INLINE_FUNCTION
+void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridPreUi, const int& iatom) const {
+  if (iatom >= chunk_size) return;
+
+  const int itype = type(iatom);
+  const int ielem = d_map[itype];
+
+  for (int j = 0; j <= twojmax; j++)
+    snaKK.pre_ui(iatom, j, ielem);
 }
 
 template<class DeviceType, typename real_type, int vector_length>
 KOKKOS_INLINE_FUNCTION
 void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridComputeUiSmall,const typename Kokkos::TeamPolicy<DeviceType,TagCSNAGridComputeUiSmall>::member_type& team) const {
 
-  // extract flattened atom_div / neighbor number / bend_location
+  // extract flattened atom_div / neighbor number / bend location
   int flattened_idx = team.team_rank() + team.league_rank() * team_size_compute_ui;
 
   // extract neighbor index, iatom_div
@@ -686,81 +710,90 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
   });
 }
 
+/* ----------------------------------------------------------------------
+  De-symmetrize ulisttot_re and _im and pack it into a unified ulisttot
+  structure. Zero-initialize ylist. CPU and GPU.
+------------------------------------------------------------------------- */
+
 template<class DeviceType, typename real_type, int vector_length>
 KOKKOS_INLINE_FUNCTION
-void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridTransformUi,const int iatom_mod, const int idxu, const int iatom_div) const {
-
+void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridTransformUi, const int& iatom_mod, const int& idxu, const int& iatom_div) const {
   const int iatom = iatom_mod + iatom_div * vector_length;
   if (iatom >= chunk_size) return;
-
-  if (idxu > snaKK.idxu_max) return;
-
-  int elem_count = chemflag ? nelements : 1;
-
-  for (int ielem = 0; ielem < elem_count; ielem++){
-
-    const FullHalfMapper mapper = snaKK.idxu_full_half[idxu];
-
-    auto utot_re = snaKK.ulisttot_re_pack(iatom_mod, mapper.idxu_half, ielem, iatom_div);
-    auto utot_im = snaKK.ulisttot_im_pack(iatom_mod, mapper.idxu_half, ielem, iatom_div);
-
-    if (mapper.flip_sign == 1){
-      utot_im = -utot_im;
-    } else if (mapper.flip_sign == -1){
-      utot_re = -utot_re;
-    }
-
-    snaKK.ulisttot_pack(iatom_mod, idxu, ielem, iatom_div) = { utot_re, utot_im };
-
-    if (mapper.flip_sign == 0) {
-      snaKK.ylist_pack_re(iatom_mod, mapper.idxu_half, ielem, iatom_div) = 0.;
-      snaKK.ylist_pack_im(iatom_mod, mapper.idxu_half, ielem, iatom_div) = 0.;
-    }
-  }
+  if (idxu >= snaKK.idxu_max) return;
+  snaKK.transform_ui(iatom, idxu);
 }
 
 template<class DeviceType, typename real_type, int vector_length>
 KOKKOS_INLINE_FUNCTION
-void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridComputeZi,const int iatom_mod, const int jjz, const int iatom_div) const {
+void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridTransformUi, const int& iatom, const int& idxu) const {
+  if (iatom >= chunk_size) return;
+  snaKK.transform_ui(iatom, idxu);
+}
 
+template<class DeviceType, typename real_type, int vector_length>
+KOKKOS_INLINE_FUNCTION
+void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridTransformUi, const int& iatom) const {
+  if (iatom >= chunk_size) return;
+  for (int idxu = 0; idxu < snaKK.idxu_max; idxu++)
+    snaKK.transform_ui(iatom, idxu);
+}
+
+/* ----------------------------------------------------------------------
+  Compute all elements of the Z tensor and store them into the `zlist`
+   view
+------------------------------------------------------------------------- */
+
+template<class DeviceType, typename real_type, int vector_length>
+template <bool chemsnap> KOKKOS_INLINE_FUNCTION
+void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridComputeZi<chemsnap>, const int& iatom_mod, const int& jjz, const int& iatom_div) const {
   const int iatom = iatom_mod + iatom_div * vector_length;
   if (iatom >= chunk_size) return;
-
   if (jjz >= snaKK.idxz_max) return;
-
-  snaKK.compute_zi(iatom_mod,jjz,iatom_div);
+  snaKK.template compute_zi<chemsnap>(iatom, jjz);
 }
 
 template<class DeviceType, typename real_type, int vector_length>
-KOKKOS_INLINE_FUNCTION
-void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridComputeBi,const int iatom_mod, const int jjb, const int iatom_div) const {
+template <bool chemsnap> KOKKOS_INLINE_FUNCTION
+void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridComputeZi<chemsnap>, const int& iatom, const int& jjz) const {
+  if (iatom >= chunk_size) return;
+  snaKK.template compute_zi<chemsnap>(iatom, jjz);
+}
 
+template<class DeviceType, typename real_type, int vector_length>
+template <bool chemsnap> KOKKOS_INLINE_FUNCTION
+void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridComputeZi<chemsnap>, const int& iatom) const {
+  if (iatom >= chunk_size) return;
+  for (int jjz = 0; jjz < snaKK.idxz_max; jjz++)
+    snaKK.template compute_zi<chemsnap>(iatom, jjz);
+}
+
+/* ----------------------------------------------------------------------
+  Compute the energy triple products and store in the "blist" view
+------------------------------------------------------------------------- */
+
+template<class DeviceType, typename real_type, int vector_length>
+template <bool chemsnap> KOKKOS_INLINE_FUNCTION
+void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridComputeBi<chemsnap>, const int& iatom_mod, const int& jjb, const int& iatom_div) const {
   const int iatom = iatom_mod + iatom_div * vector_length;
   if (iatom >= chunk_size) return;
-
   if (jjb >= snaKK.idxb_max) return;
-
-  snaKK.compute_bi(iatom_mod,jjb,iatom_div);
+  snaKK.template compute_bi<chemsnap>(iatom, jjb);
 }
 
 template<class DeviceType, typename real_type, int vector_length>
-KOKKOS_INLINE_FUNCTION
-void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridTransformBi,const int iatom_mod, const int idxb, const int iatom_div) const {
-
-  const int iatom = iatom_mod + iatom_div * vector_length;
+template <bool chemsnap> KOKKOS_INLINE_FUNCTION
+void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridComputeBi<chemsnap>, const int& iatom, const int& jjb) const {
   if (iatom >= chunk_size) return;
+  snaKK.template compute_bi<chemsnap>(iatom, jjb);
+}
 
-  if (idxb >= snaKK.idxb_max) return;
-
-  const int ntriples = snaKK.ntriples;
-
-  for (int itriple = 0; itriple < ntriples; itriple++) {
-
-    const real_type blocal = snaKK.blist_pack(iatom_mod, idxb, itriple, iatom_div);
-
-    snaKK.blist(iatom, itriple, idxb) = blocal;
-  }
-
+template<class DeviceType, typename real_type, int vector_length>
+template <bool chemsnap> KOKKOS_INLINE_FUNCTION
+void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridComputeBi<chemsnap>, const int& iatom) const {
+  if (iatom >= chunk_size) return;
+  for (int jjb = 0; jjb < snaKK.idxb_max; jjb++)
+    snaKK.template compute_bi<chemsnap>(iatom, jjb);
 }
 
 template<class DeviceType, typename real_type, int vector_length>
diff --git a/src/KOKKOS/compute_sna_grid_local_kokkos.h b/src/KOKKOS/compute_sna_grid_local_kokkos.h
index 2f2ae59426..735e1b03d0 100644
--- a/src/KOKKOS/compute_sna_grid_local_kokkos.h
+++ b/src/KOKKOS/compute_sna_grid_local_kokkos.h
@@ -53,7 +53,6 @@ struct TagPairSNAPTransformUi{}; // re-order ulisttot from SoA to AoSoA, zero yl
 struct TagPairSNAPComputeZi{};
 struct TagPairSNAPBeta{};
 struct TagPairSNAPComputeBi{};
-struct TagPairSNAPTransformBi{}; // re-order blist from AoSoA to AoS
 struct TagPairSNAPComputeYi{};
 struct TagPairSNAPComputeYiWithZlist{};
 template<int dir>
@@ -68,9 +67,8 @@ struct TagCSNAGridLocalPreUi{};
 struct TagCSNAGridLocalComputeUiSmall{}; // more parallelism, more divergence
 struct TagCSNAGridLocalComputeUiLarge{}; // less parallelism, no divergence
 struct TagCSNAGridLocalTransformUi{}; // re-order ulisttot from SoA to AoSoA, zero ylist
-struct TagCSNAGridLocalComputeZi{};
-struct TagCSNAGridLocalComputeBi{};
-struct TagCSNAGridLocalTransformBi{}; // re-order blist from AoSoA to AoS
+template <bool chemsnap> struct TagCSNAGridLocalComputeZi{};
+template <bool chemsnap> struct TagCSNAGridLocalComputeBi{};
 struct TagCSNAGridLocal2Fill{}; // fill the gridlocal array
 //struct TagCSNAGridLocalFill2{}; // fill the gridlocal array using same kinda loop as ComputeForce
 
@@ -113,9 +111,10 @@ class ComputeSNAGridLocalKokkos : public ComputeSNAGridLocal {
   static constexpr int team_size_compute_ui = 2;
   static constexpr int tile_size_transform_ui = 2;
   static constexpr int tile_size_compute_zi = 2;
+  static constexpr int min_blocks_compute_zi = 0; // no minimum bound
   static constexpr int tile_size_compute_bi = 2;
-  static constexpr int tile_size_transform_bi = 2;
   static constexpr int tile_size_compute_yi = 2;
+  static constexpr int min_blocks_compute_yi = 0; // no minimum bound
   static constexpr int team_size_compute_fused_deidrj = 2;
 #else
   static constexpr int team_size_compute_neigh = 4;
@@ -125,31 +124,42 @@ class ComputeSNAGridLocalKokkos : public ComputeSNAGridLocal {
   static constexpr int tile_size_transform_ui = 4;
   static constexpr int tile_size_compute_zi = 8;
   static constexpr int tile_size_compute_bi = 4;
-  static constexpr int tile_size_transform_bi = 4;
   static constexpr int tile_size_compute_yi = 8;
   static constexpr int team_size_compute_fused_deidrj = sizeof(real_type) == 4 ? 4 : 2;
+
+  // this empirically reduces perf fluctuations from compiler version to compiler version
+  static constexpr int min_blocks_compute_zi = 4;
+  static constexpr int min_blocks_compute_yi = 4;
 #endif
 
   // Custom MDRangePolicy, Rank3, to reduce verbosity of kernel launches
   // This hides the Kokkos::IndexType<int> and Kokkos::Rank<3...>
   // and reduces the verbosity of the LaunchBound by hiding the explicit
   // multiplication by vector_length
-  template <class Device, int num_tiles, class TagComputeSNAP>
-  using Snap3DRangePolicy = typename Kokkos::MDRangePolicy<Device, Kokkos::IndexType<int>, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, Kokkos::LaunchBounds<vector_length * num_tiles>, TagComputeSNAP>;
+  template <class Device, int num_tiles, class TagComputeSNA, int min_blocks = 0>
+  using Snap3DRangePolicy = typename Kokkos::MDRangePolicy<Device, Kokkos::IndexType<int>, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, Kokkos::LaunchBounds<vector_length * num_tiles, min_blocks>, TagComputeSNA>;
 
   // MDRangePolicy for the 3D grid loop:
-  template <class Device, class TagComputeSNAP>
+  template <class Device, class TagComputeSNA>
   using CSNAGridLocal3DPolicy = typename Kokkos::MDRangePolicy<Device, Kokkos::IndexType<int>, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>>;
 
   // Testing out team policies
-  template <class Device, int num_teams,  class TagComputeSNAP>
-  using CSNAGridLocalTeamPolicy = typename Kokkos::TeamPolicy<Device, Kokkos::LaunchBounds<vector_length * num_teams>, TagComputeSNAP>;
+  template <class Device, int num_teams,  class TagComputeSNA>
+  using CSNAGridLocalTeamPolicy = typename Kokkos::TeamPolicy<Device, Kokkos::LaunchBounds<vector_length * num_teams>, TagComputeSNA>;
 
   // Custom SnapAoSoATeamPolicy to reduce the verbosity of kernel launches
   // This hides the LaunchBounds abstraction by hiding the explicit
   // multiplication by vector length
-  template <class Device, int num_teams, class TagComputeSNAP>
-  using SnapAoSoATeamPolicy = typename Kokkos::TeamPolicy<Device, Kokkos::LaunchBounds<vector_length * num_teams>, TagComputeSNAP>;
+  template <class Device, int num_teams, class TagComputeSNA>
+  using SnapAoSoATeamPolicy = typename Kokkos::TeamPolicy<Device, Kokkos::LaunchBounds<vector_length * num_teams>, TagComputeSNA>;
+
+  // Helper routine that returns a CPU or a GPU policy as appropriate
+  template <class Device, int num_tiles, class TagComputeSNA, int min_blocks = 0>
+  auto snap_get_policy(const int& chunk_size_div, const int& second_loop) {
+    return Snap3DRangePolicy<Device, num_tiles, TagComputeSNA, min_blocks>({0, 0, 0},
+                                                                 {vector_length, second_loop, chunk_size_div},
+                                                                 {vector_length, num_tiles, 1});
+  }
 
   ComputeSNAGridLocalKokkos(class LAMMPS *, int, char **);
   ~ComputeSNAGridLocalKokkos() override;
@@ -186,7 +196,13 @@ class ComputeSNAGridLocalKokkos : public ComputeSNAGridLocal {
   void operator() (TagCSNAGridLocalComputeCayleyKlein, const int iatom_mod, const int jnbor, const int iatom_div) const;
 
   KOKKOS_INLINE_FUNCTION
-  void operator() (TagCSNAGridLocalPreUi,const int iatom_mod, const int j, const int iatom_div) const;
+  void operator() (TagCSNAGridLocalPreUi, const int& iatom_mod, const int& j, const int& iatom_div) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (TagCSNAGridLocalPreUi, const int& iatom, const int& j) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (TagCSNAGridLocalPreUi, const int& iatom) const;
 
   KOKKOS_INLINE_FUNCTION
   void operator() (TagCSNAGridLocalComputeUiSmall,const typename Kokkos::TeamPolicy<DeviceType, TagCSNAGridLocalComputeUiSmall>::member_type& team) const;
@@ -195,16 +211,31 @@ class ComputeSNAGridLocalKokkos : public ComputeSNAGridLocal {
   void operator() (TagCSNAGridLocalComputeUiLarge,const typename Kokkos::TeamPolicy<DeviceType, TagCSNAGridLocalComputeUiLarge>::member_type& team) const;
 
   KOKKOS_INLINE_FUNCTION
-  void operator() (TagCSNAGridLocalTransformUi,const int iatom_mod, const int j, const int iatom_div) const;
+  void operator() (TagCSNAGridLocalTransformUi, const int& iatom_mod, const int& idxu, const int& iatom_div) const;
 
   KOKKOS_INLINE_FUNCTION
-  void operator() (TagCSNAGridLocalComputeZi,const int iatom_mod, const int idxz, const int iatom_div) const;
+  void operator() (TagCSNAGridLocalTransformUi, const int& iatom, const int& idxu) const;
 
   KOKKOS_INLINE_FUNCTION
-  void operator() (TagCSNAGridLocalComputeBi,const int iatom_mod, const int idxb, const int iatom_div) const;
+  void operator() (TagCSNAGridLocalTransformUi, const int& iatom) const;
 
-  KOKKOS_INLINE_FUNCTION
-  void operator() (TagCSNAGridLocalTransformBi,const int iatom_mod, const int idxb, const int iatom_div) const;
+  template <bool chemsnap> KOKKOS_INLINE_FUNCTION
+  void operator() (TagCSNAGridLocalComputeZi<chemsnap>, const int& iatom_mod, const int& idxz, const int& iatom_div) const;
+
+  template <bool chemsnap> KOKKOS_INLINE_FUNCTION
+  void operator() (TagCSNAGridLocalComputeZi<chemsnap>, const int& iatom, const int& idxz) const;
+
+  template <bool chemsnap> KOKKOS_INLINE_FUNCTION
+  void operator() (TagCSNAGridLocalComputeZi<chemsnap>, const int& iatom) const;
+
+  template <bool chemsnap> KOKKOS_INLINE_FUNCTION
+  void operator() (TagCSNAGridLocalComputeBi<chemsnap>, const int& iatom_mod, const int& idxb, const int& iatom_div) const;
+
+  template <bool chemsnap> KOKKOS_INLINE_FUNCTION
+  void operator() (TagCSNAGridLocalComputeBi<chemsnap>, const int& iatom, const int& idxb) const;
+
+  template <bool chemsnap> KOKKOS_INLINE_FUNCTION
+  void operator() (TagCSNAGridLocalComputeBi<chemsnap>, const int& iatom) const;
 
   KOKKOS_INLINE_FUNCTION
   void operator() (TagCSNAGridLocal2Fill,const int& ii) const;
diff --git a/src/KOKKOS/compute_sna_grid_local_kokkos_impl.h b/src/KOKKOS/compute_sna_grid_local_kokkos_impl.h
index 1a40af4e8c..1c3fed3a0c 100644
--- a/src/KOKKOS/compute_sna_grid_local_kokkos_impl.h
+++ b/src/KOKKOS/compute_sna_grid_local_kokkos_impl.h
@@ -232,7 +232,7 @@ void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::compute_lo
   // Pre-compute ceil(chunk_size / vector_length) for code cleanliness
   const int chunk_size_div = (chunk_size + vector_length - 1) / vector_length;
 
-  if (triclinic){
+  if (triclinic) {
     /*
     xgrid[0] = domain->h[0]*xgrid[0] + domain->h[5]*xgrid[1] + domain->h[4]*xgrid[2] + domain->boxlo[0];
     xgrid[1] = domain->h[1]*xgrid[1] + domain->h[3]*xgrid[2] + domain->boxlo[1];
@@ -276,10 +276,8 @@ void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::compute_lo
 
     //PreUi
     {
-      // tile_size_pre_ui is defined in `compute_sna_grid_kokkos.h`
-      Snap3DRangePolicy<DeviceType, tile_size_pre_ui, TagCSNAGridLocalPreUi>
-        policy_preui({0,0,0},{vector_length,twojmax+1,chunk_size_div},{vector_length,tile_size_pre_ui,1});
-      Kokkos::parallel_for("PreUi",policy_preui,*this);
+      auto policy_pre_ui = snap_get_policy<DeviceType, tile_size_pre_ui, TagCSNAGridLocalPreUi>(chunk_size_div, twojmax + 1);
+      Kokkos::parallel_for("PreUi", policy_pre_ui, *this);
     }
 
     // ComputeUi w/ vector parallelism, shared memory, direct atomicAdd into ulisttot
@@ -302,7 +300,7 @@ void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::compute_lo
         policy_ui = policy_ui.set_scratch_size(0, Kokkos::PerTeam(scratch_size));
         Kokkos::parallel_for("ComputeUiSmall", policy_ui, *this);
       } else {
-        // Version w/out parallelism  over j_bend
+        // Version w/out parallelism over j_bend
 
         // total number of teams needed: (natoms / 32) * (ntotal)
         const int n_teams = chunk_size_div * max_neighs;
@@ -317,33 +315,29 @@ void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::compute_lo
 
     //TransformUi: un-"fold" ulisttot, zero ylist
     {
-      // team_size_transform_ui is defined in `pair_snap_kokkos.h`
-      Snap3DRangePolicy<DeviceType, tile_size_transform_ui, TagCSNAGridLocalTransformUi>
-          policy_transform_ui({0,0,0},{vector_length,snaKK.idxu_max,chunk_size_div},{vector_length,tile_size_transform_ui,1});
-      Kokkos::parallel_for("TransformUi",policy_transform_ui,*this);
+      // Expand ulisttot_re,_im -> ulisttot
+      // Zero out ylist
+      auto policy_transform_ui = snap_get_policy<DeviceType, tile_size_transform_ui, TagCSNAGridLocalTransformUi>(chunk_size_div, snaKK.idxu_max);
+      Kokkos::parallel_for("TransformUi", policy_transform_ui, *this);
     }
 
-    //Compute bispectrum in AoSoA data layout, transform Bi
+    //Compute bispectrum
+    // team_size_[compute_zi, compute_bi, transform_bi] are defined in `pair_snap_kokkos.h`
 
-    //ComputeZi
-    const int idxz_max = snaKK.idxz_max;
-    Snap3DRangePolicy<DeviceType, tile_size_compute_zi, TagCSNAGridLocalComputeZi>
-        policy_compute_zi({0,0,0},{vector_length,idxz_max,chunk_size_div},{vector_length,tile_size_compute_zi,1});
-    Kokkos::parallel_for("ComputeZi",policy_compute_zi,*this);
+    //ComputeZi and Bi
+    if (nelements > 1) {
+      auto policy_compute_zi = snap_get_policy<DeviceType, tile_size_compute_zi, TagCSNAGridLocalComputeZi<true>, min_blocks_compute_zi>(chunk_size_div, snaKK.idxz_max);
+      Kokkos::parallel_for("ComputeZiChemsnap", policy_compute_zi, *this);
 
-    //ComputeBi
-    const int idxb_max = snaKK.idxb_max;
-    Snap3DRangePolicy<DeviceType, tile_size_compute_bi, TagCSNAGridLocalComputeBi>
-        policy_compute_bi({0,0,0},{vector_length,idxb_max,chunk_size_div},{vector_length,tile_size_compute_bi,1});
-    Kokkos::parallel_for("ComputeBi",policy_compute_bi,*this);
+      auto policy_compute_bi = snap_get_policy<DeviceType, tile_size_compute_bi, TagCSNAGridLocalComputeBi<true>>(chunk_size_div, snaKK.idxb_max);
+      Kokkos::parallel_for("ComputeBiChemsnap", policy_compute_bi, *this);
+    } else {
+      auto policy_compute_zi = snap_get_policy<DeviceType, tile_size_compute_zi, TagCSNAGridLocalComputeZi<false>, min_blocks_compute_zi>(chunk_size_div, snaKK.idxz_max);
+      Kokkos::parallel_for("ComputeZi", policy_compute_zi, *this);
 
-    //Transform data layout of blist out of AoSoA
-    //We need this because `blist` gets used in ComputeForce which doesn't
-    //take advantage of AoSoA, which at best would only be beneficial on the margins
-    //NOTE: Do we need this in compute sna/grid/kk?
-    Snap3DRangePolicy<DeviceType, tile_size_transform_bi, TagCSNAGridLocalTransformBi>
-        policy_transform_bi({0,0,0},{vector_length,idxb_max,chunk_size_div},{vector_length,tile_size_transform_bi,1});
-    Kokkos::parallel_for("TransformBi",policy_transform_bi,*this);
+      auto policy_compute_bi = snap_get_policy<DeviceType, tile_size_compute_bi, TagCSNAGridLocalComputeBi<false>>(chunk_size_div, snaKK.idxb_max);
+      Kokkos::parallel_for("ComputeBi", policy_compute_bi, *this);
+    }
 
     // Fill the grid array with bispectrum values
     {
@@ -627,39 +621,68 @@ void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator()
   */
 }
 
+/* ----------------------------------------------------------------------
+  Pre-compute the Cayley-Klein parameters for reuse in later routines
+------------------------------------------------------------------------- */
 
 template<class DeviceType, typename real_type, int vector_length>
 KOKKOS_INLINE_FUNCTION
 void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridLocalComputeCayleyKlein,const int iatom_mod, const int jnbor, const int iatom_div) const {
 
-  const int ii = iatom_mod + iatom_div * vector_length;
-  if (ii >= chunk_size) return;
+  const int iatom = iatom_mod + iatom_div * vector_length;
+  if (iatom >= chunk_size) return;
 
-  const int ninside = d_ninside(ii);
+  const int ninside = d_ninside(iatom);
   if (jnbor >= ninside) return;
 
-  snaKK.compute_cayley_klein(iatom_mod,jnbor,iatom_div);
+  snaKK.compute_cayley_klein(iatom, jnbor);
+}
+
+/* ----------------------------------------------------------------------
+  Initialize the "ulisttot" structure with non-zero on-diagonal terms
+  and zero terms elsewhere
+------------------------------------------------------------------------- */
+
+template<class DeviceType, typename real_type, int vector_length>
+KOKKOS_INLINE_FUNCTION
+void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridLocalPreUi, const int& iatom_mod, const int& j, const int& iatom_div) const {
+  const int iatom = iatom_mod + iatom_div * vector_length;
+  if (iatom >= chunk_size) return;
+
+  int itype = type(iatom);
+  int ielem = d_map[itype];
+
+  snaKK.pre_ui(iatom, j, ielem);
 }
 
 template<class DeviceType, typename real_type, int vector_length>
 KOKKOS_INLINE_FUNCTION
-void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridLocalPreUi, const int iatom_mod, const int j, const int iatom_div) const {
+void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridLocalPreUi, const int& iatom, const int& j) const {
+  if (iatom >= chunk_size) return;
 
-  const int ii = iatom_mod + iatom_div * vector_length;
-  if (ii >= chunk_size) return;
+  int itype = type(iatom);
+  int ielem = d_map[itype];
 
-  //int itype = type(ii);
-  // force ielem to be zero (i.e. type 1) per `compute_sna_grid.cpp`
-  int ielem = 0;
+  snaKK.pre_ui(iatom, j, ielem);
+}
 
-  snaKK.pre_ui(iatom_mod, j, ielem, iatom_div);
+template<class DeviceType, typename real_type, int vector_length>
+KOKKOS_INLINE_FUNCTION
+void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridLocalPreUi, const int& iatom) const {
+  if (iatom >= chunk_size) return;
+
+  const int itype = type(iatom);
+  const int ielem = d_map[itype];
+
+  for (int j = 0; j <= twojmax; j++)
+    snaKK.pre_ui(iatom, j, ielem);
 }
 
 template<class DeviceType, typename real_type, int vector_length>
 KOKKOS_INLINE_FUNCTION
 void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridLocalComputeUiSmall,const typename Kokkos::TeamPolicy<DeviceType,TagCSNAGridLocalComputeUiSmall>::member_type& team) const {
 
-  // extract flattened atom_div / neighbor number / bend_location
+  // extract flattened atom_div / neighbor number / bend location
   int flattened_idx = team.team_rank() + team.league_rank() * team_size_compute_ui;
 
   // extract neighbor index, iatom_div
@@ -704,81 +727,90 @@ void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator()
   });
 }
 
+/* ----------------------------------------------------------------------
+  De-symmetrize ulisttot_re and _im and pack it into a unified ulisttot
+  structure. Zero-initialize ylist. CPU and GPU.
+------------------------------------------------------------------------- */
+
 template<class DeviceType, typename real_type, int vector_length>
 KOKKOS_INLINE_FUNCTION
-void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridLocalTransformUi,const int iatom_mod, const int idxu, const int iatom_div) const {
-
+void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridLocalTransformUi, const int& iatom_mod, const int& idxu, const int& iatom_div) const {
   const int iatom = iatom_mod + iatom_div * vector_length;
   if (iatom >= chunk_size) return;
-
-  if (idxu > snaKK.idxu_max) return;
-
-  int elem_count = chemflag ? nelements : 1;
-
-  for (int ielem = 0; ielem < elem_count; ielem++){
-
-    const FullHalfMapper mapper = snaKK.idxu_full_half[idxu];
-
-    auto utot_re = snaKK.ulisttot_re_pack(iatom_mod, mapper.idxu_half, ielem, iatom_div);
-    auto utot_im = snaKK.ulisttot_im_pack(iatom_mod, mapper.idxu_half, ielem, iatom_div);
-
-    if (mapper.flip_sign == 1){
-      utot_im = -utot_im;
-    } else if (mapper.flip_sign == -1){
-      utot_re = -utot_re;
-    }
-
-    snaKK.ulisttot_pack(iatom_mod, idxu, ielem, iatom_div) = { utot_re, utot_im };
-
-    if (mapper.flip_sign == 0) {
-      snaKK.ylist_pack_re(iatom_mod, mapper.idxu_half, ielem, iatom_div) = 0.;
-      snaKK.ylist_pack_im(iatom_mod, mapper.idxu_half, ielem, iatom_div) = 0.;
-    }
-  }
+  if (idxu >= snaKK.idxu_max) return;
+  snaKK.transform_ui(iatom, idxu);
 }
 
 template<class DeviceType, typename real_type, int vector_length>
 KOKKOS_INLINE_FUNCTION
-void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridLocalComputeZi,const int iatom_mod, const int jjz, const int iatom_div) const {
+void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridLocalTransformUi, const int& iatom, const int& idxu) const {
+  if (iatom >= chunk_size) return;
+  snaKK.transform_ui(iatom, idxu);
+}
 
+template<class DeviceType, typename real_type, int vector_length>
+KOKKOS_INLINE_FUNCTION
+void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridLocalTransformUi, const int& iatom) const {
+  if (iatom >= chunk_size) return;
+  for (int idxu = 0; idxu < snaKK.idxu_max; idxu++)
+    snaKK.transform_ui(iatom, idxu);
+}
+
+/* ----------------------------------------------------------------------
+  Compute all elements of the Z tensor and store them into the `zlist`
+   view
+------------------------------------------------------------------------- */
+
+template<class DeviceType, typename real_type, int vector_length>
+template <bool chemsnap> KOKKOS_INLINE_FUNCTION
+void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridLocalComputeZi<chemsnap>, const int& iatom_mod, const int& jjz, const int& iatom_div) const {
   const int iatom = iatom_mod + iatom_div * vector_length;
   if (iatom >= chunk_size) return;
-
   if (jjz >= snaKK.idxz_max) return;
-
-  snaKK.compute_zi(iatom_mod,jjz,iatom_div);
+  snaKK.template compute_zi<chemsnap>(iatom, jjz);
 }
 
 template<class DeviceType, typename real_type, int vector_length>
-KOKKOS_INLINE_FUNCTION
-void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridLocalComputeBi,const int iatom_mod, const int jjb, const int iatom_div) const {
+template <bool chemsnap> KOKKOS_INLINE_FUNCTION
+void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridLocalComputeZi<chemsnap>, const int& iatom, const int& jjz) const {
+  if (iatom >= chunk_size) return;
+  snaKK.template compute_zi<chemsnap>(iatom, jjz);
+}
 
+template<class DeviceType, typename real_type, int vector_length>
+template <bool chemsnap> KOKKOS_INLINE_FUNCTION
+void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridLocalComputeZi<chemsnap>, const int& iatom) const {
+  if (iatom >= chunk_size) return;
+  for (int jjz = 0; jjz < snaKK.idxz_max; jjz++)
+    snaKK.template compute_zi<chemsnap>(iatom, jjz);
+}
+
+/* ----------------------------------------------------------------------
+  Compute the energy triple products and store in the "blist" view
+------------------------------------------------------------------------- */
+
+template<class DeviceType, typename real_type, int vector_length>
+template <bool chemsnap> KOKKOS_INLINE_FUNCTION
+void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridLocalComputeBi<chemsnap>, const int& iatom_mod, const int& jjb, const int& iatom_div) const {
   const int iatom = iatom_mod + iatom_div * vector_length;
   if (iatom >= chunk_size) return;
-
   if (jjb >= snaKK.idxb_max) return;
-
-  snaKK.compute_bi(iatom_mod,jjb,iatom_div);
+  snaKK.template compute_bi<chemsnap>(iatom, jjb);
 }
 
 template<class DeviceType, typename real_type, int vector_length>
-KOKKOS_INLINE_FUNCTION
-void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridLocalTransformBi,const int iatom_mod, const int idxb, const int iatom_div) const {
-
-  const int iatom = iatom_mod + iatom_div * vector_length;
+template <bool chemsnap> KOKKOS_INLINE_FUNCTION
+void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridLocalComputeBi<chemsnap>, const int& iatom, const int& jjb) const {
   if (iatom >= chunk_size) return;
+  snaKK.template compute_bi<chemsnap>(iatom, jjb);
+}
 
-  if (idxb >= snaKK.idxb_max) return;
-
-  const int ntriples = snaKK.ntriples;
-
-  for (int itriple = 0; itriple < ntriples; itriple++) {
-
-    const real_type blocal = snaKK.blist_pack(iatom_mod, idxb, itriple, iatom_div);
-
-    snaKK.blist(iatom, itriple, idxb) = blocal;
-  }
-
+template<class DeviceType, typename real_type, int vector_length>
+template <bool chemsnap> KOKKOS_INLINE_FUNCTION
+void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator() (TagCSNAGridLocalComputeBi<chemsnap>, const int& iatom) const {
+  if (iatom >= chunk_size) return;
+  for (int jjb = 0; jjb < snaKK.idxb_max; jjb++)
+    snaKK.template compute_bi<chemsnap>(iatom, jjb);
 }
 
 template<class DeviceType, typename real_type, int vector_length>
diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h
index 783043e6d9..17ce8e1c9d 100644
--- a/src/KOKKOS/pair_snap_kokkos_impl.h
+++ b/src/KOKKOS/pair_snap_kokkos_impl.h
@@ -3,12 +3,10 @@
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
    LAMMPS development team: developers@lammps.org
-
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
    certain rights in this software.  This software is distributed under
    the GNU General Public License.
-
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
@@ -39,17 +37,6 @@
 
 namespace LAMMPS_NS {
 
-// Outstanding issues with quadratic term
-// 1. there seems to a problem with compute_optimized energy calc
-// it does not match compute_regular, even when quadratic coeffs = 0
-
-//static double t1 = 0.0;
-//static double t2 = 0.0;
-//static double t3 = 0.0;
-//static double t4 = 0.0;
-//static double t5 = 0.0;
-//static double t6 = 0.0;
-//static double t7 = 0.0;
 /* ---------------------------------------------------------------------- */
 
 template<class DeviceType, typename real_type, int vector_length>
@@ -219,7 +206,8 @@ void PairSNAPKokkos<DeviceType, real_type, vector_length>::compute(int eflag_in,
       // team_size_compute_neigh is defined in `pair_snap_kokkos.h`
       int scratch_size = scratch_size_helper<int>(team_size_compute_neigh * max_neighs);
 
-      SnapAoSoATeamPolicy<DeviceType, team_size_compute_neigh, TagPairSNAPComputeNeigh> policy_neigh(chunk_size,team_size_compute_neigh,vector_length);
+      SnapAoSoATeamPolicy<DeviceType, team_size_compute_neigh, TagPairSNAPComputeNeigh>
+        policy_neigh(chunk_size,team_size_compute_neigh,vector_length);
       policy_neigh = policy_neigh.set_scratch_size(0, Kokkos::PerTeam(scratch_size));
       Kokkos::parallel_for("ComputeNeigh",policy_neigh,*this);
     }
@@ -259,7 +247,8 @@ void PairSNAPKokkos<DeviceType, real_type, vector_length>::compute(int eflag_in,
         const int n_teams = chunk_size_div * max_neighs * (twojmax + 1);
         const int n_teams_div = (n_teams + team_size_compute_ui - 1) / team_size_compute_ui;
 
-        SnapAoSoATeamPolicy<DeviceType, team_size_compute_ui, TagPairSNAPComputeUiSmall> policy_ui(n_teams_div, team_size_compute_ui, vector_length);
+        SnapAoSoATeamPolicy<DeviceType, team_size_compute_ui, TagPairSNAPComputeUiSmall>
+          policy_ui(n_teams_div, team_size_compute_ui, vector_length);
         policy_ui = policy_ui.set_scratch_size(0, Kokkos::PerTeam(scratch_size));
         Kokkos::parallel_for("ComputeUiSmall",policy_ui,*this);
       } else {
@@ -269,7 +258,8 @@ void PairSNAPKokkos<DeviceType, real_type, vector_length>::compute(int eflag_in,
         const int n_teams = chunk_size_div * max_neighs;
         const int n_teams_div = (n_teams + team_size_compute_ui - 1) / team_size_compute_ui;
 
-        SnapAoSoATeamPolicy<DeviceType, team_size_compute_ui, TagPairSNAPComputeUiLarge> policy_ui(n_teams_div, team_size_compute_ui, vector_length);
+        SnapAoSoATeamPolicy<DeviceType, team_size_compute_ui, TagPairSNAPComputeUiLarge>
+          policy_ui(n_teams_div, team_size_compute_ui, vector_length);
         policy_ui = policy_ui.set_scratch_size(0, Kokkos::PerTeam(scratch_size));
         Kokkos::parallel_for("ComputeUiLarge",policy_ui,*this);
       }

From eb5977dc66881f63d0c6a200c8321845e261094a Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 14 Jan 2025 15:57:15 -0700
Subject: [PATCH 421/488] Fix issues with host_flag

---
 src/KOKKOS/compute_sna_grid_kokkos.h          |  3 ---
 src/KOKKOS/compute_sna_grid_kokkos_impl.h     | 26 +------------------
 src/KOKKOS/compute_sna_grid_local_kokkos.h    |  3 ---
 .../compute_sna_grid_local_kokkos_impl.h      | 25 +-----------------
 4 files changed, 2 insertions(+), 55 deletions(-)

diff --git a/src/KOKKOS/compute_sna_grid_kokkos.h b/src/KOKKOS/compute_sna_grid_kokkos.h
index ac378b07df..5a81309a4e 100644
--- a/src/KOKKOS/compute_sna_grid_kokkos.h
+++ b/src/KOKKOS/compute_sna_grid_kokkos.h
@@ -167,7 +167,6 @@ class ComputeSNAGridKokkos : public ComputeSNAGrid {
   ComputeSNAGridKokkos(class LAMMPS *, int, char **);
   ~ComputeSNAGridKokkos() override;
 
-  void init() override;
   void setup() override;
   void compute_array() override;
 
@@ -321,7 +320,6 @@ class ComputeSNAGridKokkosDevice : public ComputeSNAGridKokkos<DeviceType, SNAP_
 
   ComputeSNAGridKokkosDevice(class LAMMPS *, int, char **);
 
-  void init() override;
   void compute_array() override;
 
 };
@@ -337,7 +335,6 @@ class ComputeSNAGridKokkosHost : public ComputeSNAGridKokkos<DeviceType, SNAP_KO
 
   ComputeSNAGridKokkosHost(class LAMMPS *, int, char **);
 
-  void init() override;
   void compute_array() override;
 
 };
diff --git a/src/KOKKOS/compute_sna_grid_kokkos_impl.h b/src/KOKKOS/compute_sna_grid_kokkos_impl.h
index ec69b8bbdc..432dbe9f98 100644
--- a/src/KOKKOS/compute_sna_grid_kokkos_impl.h
+++ b/src/KOKKOS/compute_sna_grid_kokkos_impl.h
@@ -141,24 +141,11 @@ ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::~ComputeSNAGridKokko
   //memoryKK->destroy_kokkos(k_gridlocal, gridlocal);
 }
 
-// Init
-
-template<class DeviceType, typename real_type, int vector_length>
-void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::init()
-{
-  if (host_flag) {
-    return;
-  }
-  ComputeSNAGrid::init();
-
-}
-
 // Setup
 
 template<class DeviceType, typename real_type, int vector_length>
 void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::setup()
 {
-
   // Do not call ComputeGrid::setup(), we don't wanna allocate the grid array there.
   // Instead, call ComputeGrid::set_grid_global and set_grid_local to set the n indices.
 
@@ -184,6 +171,7 @@ template<class DeviceType, typename real_type, int vector_length>
 void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::compute_array()
 {
   if (host_flag) {
+    ComputeSNAGrid::compute_array();
     return;
   }
 
@@ -907,12 +895,6 @@ template<class DeviceType>
 ComputeSNAGridKokkosDevice<DeviceType>::ComputeSNAGridKokkosDevice(class LAMMPS *lmp, int narg, char **arg)
    : ComputeSNAGridKokkos<DeviceType, SNAP_KOKKOS_REAL, SNAP_KOKKOS_DEVICE_VECLEN>(lmp, narg, arg) { ; }
 
-template<class DeviceType>
-void ComputeSNAGridKokkosDevice<DeviceType>::init()
-{
-  Base::init();
-}
-
 template<class DeviceType>
 void ComputeSNAGridKokkosDevice<DeviceType>::compute_array()
 {
@@ -924,12 +906,6 @@ template<class DeviceType>
 ComputeSNAGridKokkosHost<DeviceType>::ComputeSNAGridKokkosHost(class LAMMPS *lmp, int narg, char **arg)
    : ComputeSNAGridKokkos<DeviceType, SNAP_KOKKOS_REAL, SNAP_KOKKOS_HOST_VECLEN>(lmp, narg, arg) { ; }
 
-template<class DeviceType>
-void ComputeSNAGridKokkosHost<DeviceType>::init()
-{
-  Base::init();
-}
-
 template<class DeviceType>
 void ComputeSNAGridKokkosHost<DeviceType>::compute_array()
 {
diff --git a/src/KOKKOS/compute_sna_grid_local_kokkos.h b/src/KOKKOS/compute_sna_grid_local_kokkos.h
index 735e1b03d0..754d4e36af 100644
--- a/src/KOKKOS/compute_sna_grid_local_kokkos.h
+++ b/src/KOKKOS/compute_sna_grid_local_kokkos.h
@@ -164,7 +164,6 @@ class ComputeSNAGridLocalKokkos : public ComputeSNAGridLocal {
   ComputeSNAGridLocalKokkos(class LAMMPS *, int, char **);
   ~ComputeSNAGridLocalKokkos() override;
 
-  void init() override;
   void setup() override;
   void compute_local() override;
 
@@ -320,7 +319,6 @@ class ComputeSNAGridLocalKokkosDevice : public ComputeSNAGridLocalKokkos<DeviceT
 
   ComputeSNAGridLocalKokkosDevice(class LAMMPS *, int, char **);
 
-  void init() override;
   void compute_local() override;
   //void setup() override;
 
@@ -337,7 +335,6 @@ class ComputeSNAGridLocalKokkosHost : public ComputeSNAGridLocalKokkos<DeviceTyp
 
   ComputeSNAGridLocalKokkosHost(class LAMMPS *, int, char **);
 
-  void init() override;
   void compute_local() override;
 
 };
diff --git a/src/KOKKOS/compute_sna_grid_local_kokkos_impl.h b/src/KOKKOS/compute_sna_grid_local_kokkos_impl.h
index 1c3fed3a0c..434db594ef 100644
--- a/src/KOKKOS/compute_sna_grid_local_kokkos_impl.h
+++ b/src/KOKKOS/compute_sna_grid_local_kokkos_impl.h
@@ -142,18 +142,6 @@ ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::~ComputeSNAGrid
   //memoryKK->destroy_kokkos(k_gridlocal, gridlocal);
 }
 
-// Init
-
-template<class DeviceType, typename real_type, int vector_length>
-void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::init()
-{
-  if (host_flag) {
-    return;
-  }
-  ComputeSNAGridLocal::init();
-
-}
-
 // Setup
 
 template<class DeviceType, typename real_type, int vector_length>
@@ -191,6 +179,7 @@ template<class DeviceType, typename real_type, int vector_length>
 void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::compute_local()
 {
   if (host_flag) {
+    ComputeSNAGridLocal::compute_array();
     return;
   }
 
@@ -924,12 +913,6 @@ template<class DeviceType>
 ComputeSNAGridLocalKokkosDevice<DeviceType>::ComputeSNAGridLocalKokkosDevice(class LAMMPS *lmp, int narg, char **arg)
    : ComputeSNAGridLocalKokkos<DeviceType, SNAP_KOKKOS_REAL, SNAP_KOKKOS_DEVICE_VECLEN>(lmp, narg, arg) { ; }
 
-template<class DeviceType>
-void ComputeSNAGridLocalKokkosDevice<DeviceType>::init()
-{
-  Base::init();
-}
-
 template<class DeviceType>
 void ComputeSNAGridLocalKokkosDevice<DeviceType>::compute_local()
 {
@@ -941,12 +924,6 @@ template<class DeviceType>
 ComputeSNAGridLocalKokkosHost<DeviceType>::ComputeSNAGridLocalKokkosHost(class LAMMPS *lmp, int narg, char **arg)
    : ComputeSNAGridLocalKokkos<DeviceType, SNAP_KOKKOS_REAL, SNAP_KOKKOS_HOST_VECLEN>(lmp, narg, arg) { ; }
 
-template<class DeviceType>
-void ComputeSNAGridLocalKokkosHost<DeviceType>::init()
-{
-  Base::init();
-}
-
 template<class DeviceType>
 void ComputeSNAGridLocalKokkosHost<DeviceType>::compute_local()
 {

From 494c2fc033035eb41e58d21585fe9b9853d6a5ac Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 14 Jan 2025 20:22:07 -0500
Subject: [PATCH 422/488] add atomvar array to restarts

---
 src/pair_hybrid_scaled.cpp | 5 +++++
 1 file changed, 5 insertions(+)

diff --git a/src/pair_hybrid_scaled.cpp b/src/pair_hybrid_scaled.cpp
index 5d223258ea..c7f0c6ac53 100644
--- a/src/pair_hybrid_scaled.cpp
+++ b/src/pair_hybrid_scaled.cpp
@@ -617,6 +617,7 @@ void PairHybridScaled::write_restart(FILE *fp)
 
   fwrite(scaleval, sizeof(double), nstyles, fp);
   fwrite(scaleidx, sizeof(int), nstyles, fp);
+  fwrite(atomvar, sizeof(int), nstyles, fp);
 
   int n = scalevars.size();
   fwrite(&n, sizeof(int), 1, fp);
@@ -637,17 +638,21 @@ void PairHybridScaled::read_restart(FILE *fp)
 
   delete[] scaleval;
   delete[] scaleidx;
+  delete[] atomvar;
   scalevars.clear();
   scaleval = new double[nstyles];
   scaleidx = new int[nstyles];
+  atomvar = new int[nstyles];
 
   int n, me = comm->me;
   if (me == 0) {
     utils::sfread(FLERR, scaleval, sizeof(double), nstyles, fp, nullptr, error);
     utils::sfread(FLERR, scaleidx, sizeof(int), nstyles, fp, nullptr, error);
+    utils::sfread(FLERR, atomvar, sizeof(int), nstyles, fp, nullptr, error);
   }
   MPI_Bcast(scaleval, nstyles, MPI_DOUBLE, 0, world);
   MPI_Bcast(scaleidx, nstyles, MPI_INT, 0, world);
+  MPI_Bcast(atomvar, nstyles, MPI_INT, 0, world);
 
   char *tmp;
   if (me == 0) utils::sfread(FLERR, &n, sizeof(int), 1, fp, nullptr, error);

From 34075ebb3f0ca68417f62415fd9baedbba079473 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 14 Jan 2025 20:22:34 -0500
Subject: [PATCH 423/488] apply clang-format

---
 src/pair_hybrid_scaled.cpp | 9 +++++----
 src/pair_hybrid_scaled.h   | 4 ++--
 2 files changed, 7 insertions(+), 6 deletions(-)

diff --git a/src/pair_hybrid_scaled.cpp b/src/pair_hybrid_scaled.cpp
index c7f0c6ac53..2a3b7b0413 100644
--- a/src/pair_hybrid_scaled.cpp
+++ b/src/pair_hybrid_scaled.cpp
@@ -32,7 +32,8 @@ using namespace LAMMPS_NS;
 /* ---------------------------------------------------------------------- */
 
 PairHybridScaled::PairHybridScaled(LAMMPS *lmp) :
-    PairHybrid(lmp), fsum(nullptr), tsum(nullptr), scaleval(nullptr), scaleidx(nullptr), atomvar(nullptr), atomscale(nullptr)
+    PairHybrid(lmp), fsum(nullptr), tsum(nullptr), scaleval(nullptr), scaleidx(nullptr),
+    atomvar(nullptr), atomscale(nullptr)
 {
   nmaxfsum = -1;
 }
@@ -81,7 +82,7 @@ void PairHybridScaled::compute(int eflag, int vflag)
       if (input->variable->equalstyle(m)) {
         vals[k] = input->variable->compute_equal(m);
         vars[k] = -1;
-      // for atom-style, store variable index, set variable to 0.0, set atomscaleflag
+        // for atom-style, store variable index, set variable to 0.0, set atomscaleflag
       } else if (input->variable->atomstyle(m)) {
         vals[k] = 0.0;
         vars[k] = m;
@@ -191,10 +192,10 @@ void PairHybridScaled::compute(int eflag, int vflag)
           tsum[i][2] += scale * t[i][2];
         }
       }
-    // if scale factor is atom-style variable
+      // if scale factor is atom-style variable
     } else {
       int igroupall = 0;
-      input->variable->compute_atom(atomvar[m],igroupall,atomscale,1,0);
+      input->variable->compute_atom(atomvar[m], igroupall, atomscale, 1, 0);
       for (i = 0; i < nall; ++i) {
         const double ascale = atomscale[i];
         fsum[i][0] += ascale * f[i][0];
diff --git a/src/pair_hybrid_scaled.h b/src/pair_hybrid_scaled.h
index 97f3004e9f..b4212756bc 100644
--- a/src/pair_hybrid_scaled.h
+++ b/src/pair_hybrid_scaled.h
@@ -50,8 +50,8 @@ class PairHybridScaled : public PairHybrid {
   int *scaleidx;
   std::vector<std::string> scalevars;
   int nmaxfsum;
-  int* atomvar;       // indices of atom-style variables
-  double* atomscale;  // vector of atom-style variable values
+  int *atomvar;         // indices of atom-style variables
+  double *atomscale;    // vector of atom-style variable values
 };
 
 }    // namespace LAMMPS_NS

From fbc66f75acf90a22ace1ebb75f10a8bab5bf107d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 14 Jan 2025 20:46:43 -0500
Subject: [PATCH 424/488] adjust epsilon (again) for macOS on ARM

---
 unittest/force-styles/tests/manybody-pair-dispersion_d3.yaml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/unittest/force-styles/tests/manybody-pair-dispersion_d3.yaml b/unittest/force-styles/tests/manybody-pair-dispersion_d3.yaml
index b145ce6ee7..ac0130f9ce 100644
--- a/unittest/force-styles/tests/manybody-pair-dispersion_d3.yaml
+++ b/unittest/force-styles/tests/manybody-pair-dispersion_d3.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 19 Nov 2024
 date_generated: Wed Dec 11 15:29:39 2024
-epsilon: 1e-7
+epsilon: 1e-6
 skip_tests:
 prerequisites: ! |
   pair dispersion/d3

From 781b40643c570338b1424b21a08213d8a25f970c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 14 Jan 2025 20:47:23 -0500
Subject: [PATCH 425/488] add deprecation warning for using accelerator offload
 with INTEL package

---
 cmake/Modules/Packages/INTEL.cmake | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/cmake/Modules/Packages/INTEL.cmake b/cmake/Modules/Packages/INTEL.cmake
index e6755bf23b..6fb1c57e8a 100644
--- a/cmake/Modules/Packages/INTEL.cmake
+++ b/cmake/Modules/Packages/INTEL.cmake
@@ -72,6 +72,10 @@ if(INTEL_ARCH STREQUAL "KNL")
   if(NOT CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
     message(FATAL_ERROR "Must use Intel compiler with INTEL for KNL architecture")
   endif()
+  message(WARNING, "Support for Intel Xeon Phi accelerators and Knight's Landing CPUs "
+          "will be removed from LAMMPS in Summer 2025 due to lack of available machines "
+          "in labs and HPC centers and removed support in recent compilers "
+          "Please contact developers@lammps.org if you have any concerns about this step.")
   set(CMAKE_EXE_LINKER_FLAGS  "${CMAKE_EXE_LINKER_FLAGS} -xHost -qopenmp -qoffload")
   set(MIC_OPTIONS "-qoffload-option,mic,compiler,\"-fp-model fast=2 -mGLOB_default_function_attrs=\\\"gather_scatter_loop_unroll=4\\\"\"")
   target_compile_options(lammps PRIVATE -xMIC-AVX512 -qoffload -fno-alias -ansi-alias -restrict -qoverride-limits ${MIC_OPTIONS})

From 5f502782411a8571fea1a1463284b9eefec323a0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 14 Jan 2025 22:06:00 -0500
Subject: [PATCH 426/488] transfer workaround from compute rdf

---
 src/EXTRA-COMPUTE/compute_adf.cpp | 39 +++++++++++++++++++++++++++----
 1 file changed, 34 insertions(+), 5 deletions(-)

diff --git a/src/EXTRA-COMPUTE/compute_adf.cpp b/src/EXTRA-COMPUTE/compute_adf.cpp
index 20b1749fa9..2cbecbec99 100644
--- a/src/EXTRA-COMPUTE/compute_adf.cpp
+++ b/src/EXTRA-COMPUTE/compute_adf.cpp
@@ -39,6 +39,8 @@ using MathConst::RAD2DEG;
 
 enum { DEGREE, RADIAN, COSINE };
 
+static constexpr double BIG = 1.0e20;
+
 /* ----------------------------------------------------------------------
    compute angular distribution functions for I, J, K atoms
  ---------------------------------------------------------------------- */
@@ -133,15 +135,15 @@ ComputeADF::ComputeADF(LAMMPS *lmp, int narg, char **arg) :
       utils::bounds(FLERR,arg[iarg+1],1,atom->ntypes,jlo[m],jhi[m],error);
       utils::bounds(FLERR,arg[iarg+2],1,atom->ntypes,klo[m],khi[m],error);
       if ((ilo[m] > ihi[m]) || (jlo[m] > jhi[m]) || (klo[m] > khi[m]))
-        error->all(FLERR,"Illegal compute adf command");
+        error->all(FLERR,"Illegal compute adf command index range");
       rcutinnerj[m] = utils::numeric(FLERR,arg[iarg+3],false,lmp);
       rcutouterj[m] = utils::numeric(FLERR,arg[iarg+4],false,lmp);
       if (rcutinnerj[m] < 0.0 || rcutinnerj[m] >= rcutouterj[m])
-        error->all(FLERR,"Illegal compute adf command");
+        error->all(FLERR,"Illegal compute adf command j-cutoff");
       rcutinnerk[m] = utils::numeric(FLERR,arg[iarg+5],false,lmp);
       rcutouterk[m] = utils::numeric(FLERR,arg[iarg+6],false,lmp);
       if (rcutinnerk[m] < 0.0 || rcutinnerk[m] >= rcutouterk[m])
-        error->all(FLERR,"Illegal compute adf command");
+        error->all(FLERR,"Illegal compute adf command k-cutoff");
       iarg += nargsperadf;
     }
   }
@@ -290,8 +292,8 @@ void ComputeADF::init()
     double skin = neighbor->skin;
     mycutneigh = maxouter + skin;
     if (mycutneigh > comm->cutghostuser)
-      error->all(FLERR,"Compute adf outer cutoff exceeds ghost atom range - "
-                 "use comm_modify cutoff command");
+      error->all(FLERR,"Compute adf outer cutoff {} exceeds ghost atom range {} - "
+                 "use comm_modify cutoff command", mycutneigh, comm->cutghostuser);
   }
 
   // assign ordinate values to 1st column of output array
@@ -328,6 +330,33 @@ void ComputeADF::init()
   if (mycutneigh > 0.0) {
     if ((neighbor->style == Neighbor::MULTI) || (neighbor->style == Neighbor::MULTI_OLD))
       error->all(FLERR, "Compute adf with custom cutoffs requires neighbor style 'bin' or 'nsq'");
+
+    // check if the pair style cutoff varies
+    double pairmaxcut, pairmincut;
+    double skin = neighbor->skin;
+    double cutoff_user = mycutneigh - skin;
+
+    if (force->pair) {
+      pairmaxcut = 0.0;
+      pairmincut = BIG;
+      for (int i = 1; i <= atom->ntypes; i++)
+        for (int j = i; j <= atom->ntypes; j++) {
+          const double cut = sqrt(force->pair->cutsq[i][j]);
+          pairmaxcut = MAX(pairmaxcut, cut);
+          pairmincut = MIN(pairmincut, cut);
+        }
+    } else {
+      pairmaxcut = pairmincut = cutoff_user;
+    }
+
+    // if the pair-wise cutoff varies for different pairs of types, the neighbor list code
+    // will still re-use the pairwise neighbor list if the *largest* cutoff is sufficient.
+    // this will lead to incorrect results and a larger user cutoff is required.
+
+    if ((cutoff_user > pairmincut) && (cutoff_user <= pairmaxcut))
+      error->all(FLERR,"Compute adf max cutoff {} must be larger than the maximum pair-wise "
+                 "cutoff {} when the pair-wise cutoff varies", cutoff_user, pairmaxcut);
+
     req->set_cutoff(mycutneigh);
   }
 }

From 2cbdaf8a6a2e6f497faf3962ef6fb4f375cc11ed Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 14 Jan 2025 22:23:24 -0500
Subject: [PATCH 427/488] fix some issues flagged by coverity scan

---
 src/MISC/fix_imd.cpp                 | 5 ++---
 src/SHOCK/fix_append_atoms.cpp       | 9 +++++----
 src/VORONOI/compute_voronoi_atom.cpp | 7 +------
 src/respa.cpp                        | 2 ++
 4 files changed, 10 insertions(+), 13 deletions(-)

diff --git a/src/MISC/fix_imd.cpp b/src/MISC/fix_imd.cpp
index 0dbafe49cb..04adcabd34 100644
--- a/src/MISC/fix_imd.cpp
+++ b/src/MISC/fix_imd.cpp
@@ -581,9 +581,8 @@ FixIMD::FixIMD(LAMMPS *lmp, int narg, char **arg) :
       msglen += 3*4*num_coords+IMDHEADERSIZE;
     }
     msgdata = new char[msglen];
-  }
-  else {
-    msglen = 3*sizeof(float)*num_coords+IMDHEADERSIZE;
+  } else {
+    msglen = 3*(int)sizeof(float)*num_coords+IMDHEADERSIZE;
     msgdata = new char[msglen];
   }
 
diff --git a/src/SHOCK/fix_append_atoms.cpp b/src/SHOCK/fix_append_atoms.cpp
index 677b3b55fd..3f15d13df2 100644
--- a/src/SHOCK/fix_append_atoms.cpp
+++ b/src/SHOCK/fix_append_atoms.cpp
@@ -49,7 +49,6 @@ FixAppendAtoms::FixAppendAtoms(LAMMPS *lmp, int narg, char **arg) :
 
   scaleflag = 1;
   spatflag=0;
-  spatialid = nullptr;
   size = 0.0;
   xloflag = xhiflag = yloflag = yhiflag = zloflag = zhiflag = 0;
 
@@ -60,9 +59,6 @@ FixAppendAtoms::FixAppendAtoms(LAMMPS *lmp, int narg, char **arg) :
   rany = 0.0;
   ranz = 0.0;
 
-  randomx = nullptr;
-  randomt = nullptr;
-
   if (domain->lattice->nbasis == 0)
     error->all(FLERR,"Fix append/atoms requires a lattice be defined");
 
@@ -123,6 +119,7 @@ FixAppendAtoms::FixAppendAtoms(LAMMPS *lmp, int narg, char **arg) :
       if (strcmp(arg[iarg+1],"f_") == 0)
         error->all(FLERR, "Bad fix ID in fix append/atoms command");
       spatflag = 1;
+      delete[] spatialid;
       spatialid = utils::strdup(arg[iarg+1]+2);
       spatlead = utils::numeric(FLERR,arg[iarg+2],false,lmp);
       iarg += 3;
@@ -152,6 +149,7 @@ FixAppendAtoms::FixAppendAtoms(LAMMPS *lmp, int narg, char **arg) :
       ranz = utils::numeric(FLERR,arg[iarg+3],false,lmp);
       xseed = utils::inumeric(FLERR,arg[iarg+4],false,lmp);
       if (xseed <= 0) error->all(FLERR,"Illegal fix append/atoms command");
+      delete randomx;
       randomx = new RanMars(lmp,xseed + comm->me);
       iarg += 5;
     } else if (strcmp(arg[iarg],"temp") == 0) {
@@ -165,7 +163,10 @@ FixAppendAtoms::FixAppendAtoms(LAMMPS *lmp, int narg, char **arg) :
       if (t_period <= 0) error->all(FLERR,"Illegal fix append/atoms command");
       if (t_extent <= 0) error->all(FLERR,"Illegal fix append/atoms command");
       if (tseed <= 0) error->all(FLERR,"Illegal fix append/atoms command");
+      delete randomt;
       randomt = new RanMars(lmp,tseed + comm->me);
+      delete[] gfactor1;
+      delete[] gfactor2;
       gfactor1 = new double[atom->ntypes+1];
       gfactor2 = new double[atom->ntypes+1];
       iarg += 5;
diff --git a/src/VORONOI/compute_voronoi_atom.cpp b/src/VORONOI/compute_voronoi_atom.cpp
index 4aa6ebf559..12ea173a23 100644
--- a/src/VORONOI/compute_voronoi_atom.cpp
+++ b/src/VORONOI/compute_voronoi_atom.cpp
@@ -55,16 +55,10 @@ ComputeVoronoi::ComputeVoronoi(LAMMPS *lmp, int narg, char **arg) :
   surface = VOROSURF_NONE;
   maxedge = 0;
   fthresh = ethresh = 0.0;
-  radstr = nullptr;
   onlyGroup = false;
   occupation = false;
 
-  con_mono = nullptr;
-  con_poly = nullptr;
-  tags = nullptr;
   oldmaxtag = 0;
-  occvec = sendocc = lroot = lnext = nullptr;
-  faces = nullptr;
 
   int iarg = 3;
   while (iarg<narg) {
@@ -79,6 +73,7 @@ ComputeVoronoi::ComputeVoronoi(LAMMPS *lmp, int narg, char **arg) :
     else if (strcmp(arg[iarg], "radius") == 0) {
       if (iarg + 2 > narg || strstr(arg[iarg+1],"v_") != arg[iarg+1] )
         error->all(FLERR,"Illegal compute voronoi/atom command");
+      delete[] radstr;
       radstr = utils::strdup(&arg[iarg+1][2]);
       iarg += 2;
     }
diff --git a/src/respa.cpp b/src/respa.cpp
index fb54582553..086371ecbb 100644
--- a/src/respa.cpp
+++ b/src/respa.cpp
@@ -125,6 +125,8 @@ Respa::Respa(LAMMPS *lmp, int narg, char **arg) :
       nhybrid_styles = hybrid->nstyles;
       // each hybrid sub-style needs to be assigned to a respa level
       if (iarg + nhybrid_styles > narg) error->all(FLERR, "Illegal run_style respa command");
+      delete[] hybrid_level;
+      delete[] hybrid_compute;
       hybrid_level = new int[nhybrid_styles];
       hybrid_compute = new int[nhybrid_styles];
       for (int i = 0; i < nhybrid_styles; ++i) {

From 4afdf493d7f50a16b26220648efa9d5dab0ca9f3 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 15 Jan 2025 06:05:25 -0500
Subject: [PATCH 428/488] integrate and adapt contents from PR #4028 by
 @alphataubio

---
 doc/src/Speed_kokkos.rst | 80 +++++++++++++++++++++++++++++++++++-----
 1 file changed, 70 insertions(+), 10 deletions(-)

diff --git a/doc/src/Speed_kokkos.rst b/doc/src/Speed_kokkos.rst
index 9f8dcf8340..f8379949a4 100644
--- a/doc/src/Speed_kokkos.rst
+++ b/doc/src/Speed_kokkos.rst
@@ -67,6 +67,14 @@ version 23 November 2023 and Kokkos version 4.2.
    To build with Kokkos support for AMD GPUs, the AMD ROCm toolkit
    software version 5.2.0 or later must be installed on your system.
 
+.. admonition:: Intel Data Center GPU support
+   :class: note
+
+   Support for Kokkos with Intel Data Center GPU accelerators (formerly
+   known under the code name "Ponte Vecchio") in LAMMPS is still a work
+   in progress.  Only a subset of the functionality works correctly.
+   Please contact the LAMMPS developers if you run into problems.
+
 .. admonition:: CUDA and MPI library compatibility
    :class: note
 
@@ -80,13 +88,15 @@ version 23 November 2023 and Kokkos version 4.2.
    LAMMPS command-line or by using the command :doc:`package kokkos
    gpu/aware off <package>` in the input file.
 
-.. admonition:: Intel Data Center GPU support
+.. admonition:: Using multiple MPI ranks per GPU
    :class: note
 
-   Support for Kokkos with Intel Data Center GPU accelerators (formerly
-   known under the code name "Ponte Vecchio") in LAMMPS is still a work
-   in progress.  Only a subset of the functionality works correctly.
-   Please contact the LAMMPS developers if you run into problems.
+   Unlike with the GPU package, there are limited benefits from using
+   multiple MPI processes per GPU with KOKKOS.  But when doing this it
+   is **required** to enable CUDA MPS (`Multi-Process Service :: GPU
+   Deployment and Management Documentation
+   <https://docs.nvidia.com/deploy/mps/index.html>`_ ) to get acceptable
+   performance.
 
 Building LAMMPS with the KOKKOS package
 """""""""""""""""""""""""""""""""""""""
@@ -365,13 +375,13 @@ one or more nodes, each with two GPUs:
 
 .. note::
 
-   When using a GPU, you will achieve the best performance if your
-   input script does not use fix or compute styles which are not yet
+   When using a GPU, you will achieve the best performance if your input
+   script does not use fix or compute styles which are not yet
    Kokkos-enabled. This allows data to stay on the GPU for multiple
    timesteps, without being copied back to the host CPU. Invoking a
-   non-Kokkos fix or compute, or performing I/O for
-   :doc:`thermo <thermo_style>` or :doc:`dump <dump>` output will cause data
-   to be copied back to the CPU incurring a performance penalty.
+   non-Kokkos fix or compute, or performing I/O for :doc:`thermo
+   <thermo_style>` or :doc:`dump <dump>` output will cause data to be
+   copied back to the CPU incurring a performance penalty.
 
 .. note::
 
@@ -379,6 +389,56 @@ one or more nodes, each with two GPUs:
    kspace, etc., you must set the environment variable ``CUDA_LAUNCH_BLOCKING=1``.
    However, this will reduce performance and is not recommended for production runs.
 
+Troubleshooting segmentation faults on GPUs
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+As noted above, KOKKOS by default assumes that the MPI library is
+GPU-aware.  This is not always the case and can lead to segmentation
+faults when using more than one MPI process.  Normally, LAMMPS will
+print a warning like "*Turning off GPU-aware MPI since it is not
+detected*", or an error message like "*Kokkos with GPU-enabled backend
+assumes GPU-aware MPI is available*", OR a **segmentation fault**.  To
+confirm that a segmentation fault is caused by this, you can turn off
+the GPU-aware assumption via the :doc:`package kokkos command <package>`
+or the corresponding command-line flag.
+
+If you still get a segmentation fault, despite running with only one MPI
+process or using the command-line flag to turn off expecting a GPU-aware
+MPI library, then using the CMake compile setting
+``-DKokkos_ENABLE_DEBUG=on`` or adding ``KOKKOS_DEBUG=yes`` to your
+machine makefile for building with traditional make will generate useful
+output that can be passed to the LAMMPS developers for further
+debugging.
+
+Troubleshooting memory allocation on GPUs
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+`Kokkos Tools <https://github.com/kokkos/kokkos-tools/>`_ provides a set
+of lightweight profiling and debugging utilities, which interface with
+instrumentation hooks (eg. `space-time-stack
+<https://github.com/kokkos/kokkos-tools/tree/develop/profiling/space-time-stack>`_)
+built directly into the Kokkos runtime.  After compiling a dynamic LAMMPS
+library, you then have to set the environment variable ``KOKKOS_TOOLS_LIBS``
+before executing your LAMMPS Kokkos run. Example:
+
+.. code-block:: bash
+
+    export KOKKOS_TOOLS_LIBS=${HOME}/kokkos-tools/src/tools/memory-events/kp_memory_event.so
+    mpirun -np 4 lmp_kokkos_cuda_openmpi -in in.lj -k on g 4 -sf kk
+
+Starting with the NVIDIA Pascal GPU architecture, CUDA supports
+`"Unified Virtual Memory" (UVM)
+<https://developer.nvidia.com/blog/unified-memory-cuda-beginners/>`_
+which enables allocating more memory than a GPU possesses by also using
+memory on the host CPU and then CUDA will transparently move data
+between CPU and GPU as needed.  The resulting LAMMPS performance depends
+on `memory access pattern, data residency, and GPU memory
+oversubscription
+<https://developer.nvidia.com/blog/improving-gpu-memory-oversubscription-performance/>`_
+. The CMake option ``-DKokkos_ENABLE_CUDA_UVM=on`` or the makefile
+setting ``KOKKOS_CUDA_OPTIONS=enable_lambda,force_uvm`` enables using
+:ref:`UVM with Kokkos <kokkos>` when compiling LAMMPS.
+
 Run with the KOKKOS package by editing an input script
 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
 

From 48f49837d82bf6953c17ed544e3fcb85ca54d50c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 15 Jan 2025 08:23:58 -0500
Subject: [PATCH 429/488] fix some more minor memory issues flagged by coverity
 scan

---
 src/EXTRA-FIX/fix_ttm_mod.cpp  | 30 +++++++++++++++---------------
 src/GRANULAR/fix_wall_gran.cpp |  2 ++
 src/dump_image.cpp             | 17 +++++++++++++----
 src/fix_ave_grid.cpp           | 26 ++++++++++++--------------
 4 files changed, 42 insertions(+), 33 deletions(-)

diff --git a/src/EXTRA-FIX/fix_ttm_mod.cpp b/src/EXTRA-FIX/fix_ttm_mod.cpp
index 335acdd853..6ad3ca1b0a 100644
--- a/src/EXTRA-FIX/fix_ttm_mod.cpp
+++ b/src/EXTRA-FIX/fix_ttm_mod.cpp
@@ -74,14 +74,13 @@ static constexpr double SHIFT = 0.0;
 /* ---------------------------------------------------------------------- */
 
 FixTTMMod::FixTTMMod(LAMMPS *lmp, int narg, char **arg) :
-  Fix(lmp, narg, arg),
-  random(nullptr), gfactor1(nullptr), gfactor2(nullptr), ratio(nullptr), flangevin(nullptr),
-  T_electron(nullptr), T_electron_old(nullptr), net_energy_transfer(nullptr),
-  net_energy_transfer_all(nullptr)
+    Fix(lmp, narg, arg), infile(nullptr), outfile(nullptr), random(nullptr), gfactor1(nullptr),
+    gfactor2(nullptr), ratio(nullptr), flangevin(nullptr), T_electron(nullptr),
+    T_electron_old(nullptr), net_energy_transfer(nullptr), net_energy_transfer_all(nullptr)
 {
   if (lmp->citeme) lmp->citeme->add(cite_fix_ttm_mod);
 
-  if (narg < 8) error->all(FLERR,"Illegal fix ttm/mod command");
+  if (narg < 8) utils::missing_cmd_args(FLERR, "fix ttm/mod", error);
 
   vector_flag = 1;
   size_vector = 2;
@@ -103,27 +102,29 @@ FixTTMMod::FixTTMMod(LAMMPS *lmp, int narg, char **arg) :
   int iarg = 8;
   while (iarg < narg) {
     if (strcmp(arg[iarg],"set") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix ttm/mod command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix ttm/mod set", error);
       tinit = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       if (tinit <= 0.0)
         error->all(FLERR,"Fix ttm/mod initial temperature must be > 0.0");
       iarg += 2;
     } else if (strcmp(arg[iarg],"infile") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix ttm/mod command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix ttm/mod infile", error);
+      delete[] infile;
       infile = utils::strdup(arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg],"outfile") == 0) {
-      if (iarg+3 > narg) error->all(FLERR,"Illegal fix ttm/mod command");
+      if (iarg+3 > narg) utils::missing_cmd_args(FLERR, "fix ttm/mod outfile", error);
+      delete[] outfile;
       outevery = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       outfile = utils::strdup(arg[iarg+2]);
       iarg += 3;
-    } else error->all(FLERR,"Illegal fix ttm/mod command");
+    } else error->all(FLERR,"Unknown fix ttm/mod keyword {}", arg[iarg]);
   }
 
   // error check
 
   if (seed <= 0)
-    error->all(FLERR,"Invalid random number seed in fix ttm/mod command");
+    error->all(FLERR,"Invalid random number seed {} in fix ttm/mod command", seed);
   if (nxgrid <= 0 || nygrid <= 0 || nzgrid <= 0)
     error->all(FLERR,"Fix ttm/mod grid sizes must be > 0");
 
@@ -152,7 +153,8 @@ FixTTMMod::FixTTMMod(LAMMPS *lmp, int narg, char **arg) :
   if (v_0 < 0.0) error->all(FLERR,"Fix ttm/mod v_0 must be >= 0.0");
   if (ionic_density <= 0.0) error->all(FLERR,"Fix ttm/mod ionic_density must be > 0.0");
   if (surface_l < 0) error->all(FLERR,"Surface coordinates must be >= 0");
-  if (surface_l >= surface_r) error->all(FLERR, "Left surface coordinate must be less than right surface coordinate");
+  if (surface_l >= surface_r)
+    error->all(FLERR, "Left surface coordinate must be less than right surface coordinate");
 
   // initialize Marsaglia RNG with processor-unique seed
 
@@ -168,10 +170,8 @@ FixTTMMod::FixTTMMod(LAMMPS *lmp, int narg, char **arg) :
   memory->create(T_electron_old,nzgrid,nygrid,nxgrid,"ttm/mod:T_electron_old");
   memory->create(T_electron_first,nzgrid,nygrid,nxgrid,"ttm/mod:T_electron_first");
   memory->create(T_electron,nzgrid,nygrid,nxgrid,"ttm/mod:T_electron");
-  memory->create(net_energy_transfer,nzgrid,nygrid,nxgrid,
-                 "ttm/mod:net_energy_transfer");
-  memory->create(net_energy_transfer_all,nzgrid,nygrid,nxgrid,
-                 "ttm/mod:net_energy_transfer_all");
+  memory->create(net_energy_transfer,nzgrid,nygrid,nxgrid,"ttm/mod:net_energy_transfer");
+  memory->create(net_energy_transfer_all,nzgrid,nygrid,nxgrid,"ttm/mod:net_energy_transfer_all");
 
   flangevin = nullptr;
   grow_arrays(atom->nmax);
diff --git a/src/GRANULAR/fix_wall_gran.cpp b/src/GRANULAR/fix_wall_gran.cpp
index 3336a8a4d7..4832f07849 100644
--- a/src/GRANULAR/fix_wall_gran.cpp
+++ b/src/GRANULAR/fix_wall_gran.cpp
@@ -163,6 +163,7 @@ FixWallGran::FixWallGran(LAMMPS *lmp, int narg, char **arg) :
   } else if (strcmp(arg[iarg],"region") == 0) {
     if (narg < iarg+2) error->all(FLERR,"Illegal fix wall/gran command");
     wallstyle = REGION;
+    delete[] idregion;
     idregion = utils::strdup(arg[iarg+1]);
     iarg += 2;
     // This option is only compatible with fix wall/gran/region
@@ -205,6 +206,7 @@ FixWallGran::FixWallGran(LAMMPS *lmp, int narg, char **arg) :
     } else if (strcmp(arg[iarg],"temperature") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix wall/gran command");
       if (utils::strmatch(arg[iarg+1], "^v_")) {
+        delete[] tstr;
         tstr = utils::strdup(arg[iarg+1] + 2);
       } else {
         Twall = utils::numeric(FLERR,arg[iarg+1],false,lmp);
diff --git a/src/dump_image.cpp b/src/dump_image.cpp
index 9610ef4d9a..abf4d366d5 100644
--- a/src/dump_image.cpp
+++ b/src/dump_image.cpp
@@ -184,12 +184,12 @@ DumpImage::DumpImage(LAMMPS *lmp, int narg, char **arg) :
 
       char *id;
       int igrid,idata,index;
-      int iflag =
-        utils::check_grid_reference((char *) "Dump image",
-                                    arg[iarg+1],nevery,id,
-                                    igrid,idata,index,lmp);
+      int iflag = utils::check_grid_reference((char *) "Dump image", arg[iarg+1], nevery, id,
+                                              igrid,idata,index,lmp);
       if (iflag < 0) error->all(FLERR,"Invalid grid reference in dump image command");
 
+      delete[] id_grid_compute;
+      delete[] id_grid_fix;
       if (iflag == ArgInfo::COMPUTE) id_grid_compute = utils::strdup(id);
       else if (iflag == ArgInfo::FIX) id_grid_fix = utils::strdup(id);
       delete[] id;
@@ -252,6 +252,7 @@ DumpImage::DumpImage(LAMMPS *lmp, int narg, char **arg) :
     } else if (strcmp(arg[iarg],"view") == 0) {
       if (iarg+3 > narg) error->all(FLERR,"Illegal dump image command");
       if (utils::strmatch(arg[iarg+1],"^v_")) {
+        delete[] thetastr;
         thetastr = utils::strdup(arg[iarg+1]+2);
       } else {
         const double theta = utils::numeric(FLERR,arg[iarg+1],false,lmp);
@@ -260,6 +261,7 @@ DumpImage::DumpImage(LAMMPS *lmp, int narg, char **arg) :
         image->theta = DEG2RAD * theta;
       }
       if (utils::strmatch(arg[iarg+2],"^v_")) {
+        delete[] phistr;
         phistr = utils::strdup(arg[iarg+2]+2);
       } else {
         image->phi = DEG2RAD * utils::numeric(FLERR,arg[iarg+2],false,lmp);
@@ -272,14 +274,17 @@ DumpImage::DumpImage(LAMMPS *lmp, int narg, char **arg) :
       else if (strcmp(arg[iarg+1],"d") == 0) cflag = DYNAMIC;
       else error->all(FLERR,"Illegal dump image command");
       if (utils::strmatch(arg[iarg+2],"^v_")) {
+        delete[] cxstr;
         cxstr = utils::strdup(arg[iarg+2]+2);
         cflag = DYNAMIC;
       } else cx = utils::numeric(FLERR,arg[iarg+2],false,lmp);
       if (utils::strmatch(arg[iarg+3],"^v_")) {
+        delete[] cystr;
         cystr = utils::strdup(arg[iarg+3]+2);
         cflag = DYNAMIC;
       } else cy = utils::numeric(FLERR,arg[iarg+3],false,lmp);
       if (utils::strmatch(arg[iarg+4],"^v_")) {
+        delete[] czstr;
         czstr = utils::strdup(arg[iarg+4]+2);
         cflag = DYNAMIC;
       } else cz = utils::numeric(FLERR,arg[iarg+4],false,lmp);
@@ -288,12 +293,15 @@ DumpImage::DumpImage(LAMMPS *lmp, int narg, char **arg) :
     } else if (strcmp(arg[iarg],"up") == 0) {
       if (iarg+4 > narg) error->all(FLERR,"Illegal dump image command");
       if (utils::strmatch(arg[iarg+1],"^v_")) {
+        delete[] upxstr;
         upxstr = utils::strdup(arg[iarg+1]+2);
       } else image->up[0] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       if (utils::strmatch(arg[iarg+2],"^v_")) {
+        delete[] upystr;
         upystr = utils::strdup(arg[iarg+2]+2);
       } else image->up[1] = utils::numeric(FLERR,arg[iarg+2],false,lmp);
       if (utils::strmatch(arg[iarg+3],"^v_")) {
+        delete[] upzstr;
         upzstr = utils::strdup(arg[iarg+3]+2);
       } else image->up[2] = utils::numeric(FLERR,arg[iarg+3],false,lmp);
       iarg += 4;
@@ -301,6 +309,7 @@ DumpImage::DumpImage(LAMMPS *lmp, int narg, char **arg) :
     } else if (strcmp(arg[iarg],"zoom") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal dump image command");
       if (utils::strmatch(arg[iarg+1],"^v_")) {
+        delete[] zoomstr;
         zoomstr = utils::strdup(arg[iarg+1]+2);
       } else {
         double zoom = utils::numeric(FLERR,arg[iarg+1],false,lmp);
diff --git a/src/fix_ave_grid.cpp b/src/fix_ave_grid.cpp
index 1b69c5644c..471d4191e7 100644
--- a/src/fix_ave_grid.cpp
+++ b/src/fix_ave_grid.cpp
@@ -42,19 +42,20 @@ enum{DISCARD,KEEP};
 
 static constexpr int OFFSET = 16384;
 
+// clang-format on
 /* ---------------------------------------------------------------------- */
 
 FixAveGrid::FixAveGrid(LAMMPS *lmp, int narg, char **arg) :
-  Fix(lmp, narg, arg), id_bias(nullptr), which(nullptr), argindex(nullptr), ids(nullptr),
-  value2index(nullptr), value2grid(nullptr), value2data(nullptr), grid2d(nullptr), grid3d(nullptr),
-  grid_buf1(nullptr), grid_buf2(nullptr), grid_output(nullptr), grid_sample(nullptr),
-  grid_nfreq(nullptr), grid_running(nullptr), grid_window(nullptr), grid2d_previous(nullptr),
-  grid3d_previous(nullptr), grid_sample_previous(nullptr), grid_nfreq_previous(nullptr),
-  grid_running_previous(nullptr), grid_window_previous(nullptr), bin(nullptr), skip(nullptr),
-  vresult(nullptr)
+    Fix(lmp, narg, arg), id_bias(nullptr), which(nullptr), argindex(nullptr), ids(nullptr),
+    value2index(nullptr), value2grid(nullptr), value2data(nullptr), grid2d(nullptr),
+    grid3d(nullptr), grid_buf1(nullptr), grid_buf2(nullptr), grid_output(nullptr),
+    grid_sample(nullptr), grid_nfreq(nullptr), grid_running(nullptr), grid_window(nullptr),
+    grid2d_previous(nullptr), grid3d_previous(nullptr), grid_sample_previous(nullptr),
+    grid_nfreq_previous(nullptr), grid_running_previous(nullptr), grid_window_previous(nullptr),
+    bin(nullptr), skip(nullptr), vresult(nullptr)
 {
-  if (narg < 10) utils::missing_cmd_args(FLERR,"fix ave/grid", error);
-
+  if (narg < 10) utils::missing_cmd_args(FLERR, "fix ave/grid", error);
+  // clang-format off
   pergrid_flag = 1;
   nevery = utils::inumeric(FLERR,arg[3],false,lmp);
   nrepeat = utils::inumeric(FLERR,arg[4],false,lmp);
@@ -193,7 +194,6 @@ FixAveGrid::FixAveGrid(LAMMPS *lmp, int narg, char **arg) :
   aveflag = ONE;
   nwindow = 0;
   biasflag = 0;
-  id_bias = nullptr;
   adof = domain->dimension;
   cdof = 0.0;
 
@@ -231,6 +231,7 @@ FixAveGrid::FixAveGrid(LAMMPS *lmp, int narg, char **arg) :
       if (iarg+2 > nargnew)
         error->all(FLERR,"Illegal fix ave/grid command");
       biasflag = 1;
+      delete[] id_bias;
       id_bias = utils::strdup(arg[iarg+1]);
       iarg += 2;
 
@@ -347,11 +348,7 @@ FixAveGrid::FixAveGrid(LAMMPS *lmp, int narg, char **arg) :
   // vresult for per-atom variable evaluation
 
   maxatom = 0;
-  bin = nullptr;
-  skip = nullptr;
-
   maxvar = 0;
-  vresult = nullptr;
 
   // nvalid = next step on which end_of_step does something
   // add nvalid to all computes that store invocation times
@@ -372,6 +369,7 @@ FixAveGrid::~FixAveGrid()
   delete[] argindex;
   for (int m = 0; m < nvalues; m++) delete[] ids[m];
   delete[] ids;
+  delete[] id_bias;
   delete[] value2index;
   delete[] value2grid;
   delete[] value2data;

From b8fcb927ee25e77bb9305cc6c38a1073c1c16543 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Wed, 15 Jan 2025 14:11:00 -0700
Subject: [PATCH 430/488] Added forward comm for atomscale values

---
 src/pair_hybrid_scaled.cpp | 32 ++++++++++++++++++++++++++++++++
 src/pair_hybrid_scaled.h   |  3 +++
 2 files changed, 35 insertions(+)

diff --git a/src/pair_hybrid_scaled.cpp b/src/pair_hybrid_scaled.cpp
index 5d223258ea..ad3de1d2d3 100644
--- a/src/pair_hybrid_scaled.cpp
+++ b/src/pair_hybrid_scaled.cpp
@@ -35,6 +35,10 @@ PairHybridScaled::PairHybridScaled(LAMMPS *lmp) :
     PairHybrid(lmp), fsum(nullptr), tsum(nullptr), scaleval(nullptr), scaleidx(nullptr), atomvar(nullptr), atomscale(nullptr)
 {
   nmaxfsum = -1;
+
+  // set comm size needed by this Pair (if atomscaleflag)
+
+  comm_forward = 1;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -195,8 +199,11 @@ void PairHybridScaled::compute(int eflag, int vflag)
     } else {
       int igroupall = 0;
       input->variable->compute_atom(atomvar[m],igroupall,atomscale,1,0);
+      comm->forward_comm(this);
       for (i = 0; i < nall; ++i) {
         const double ascale = atomscale[i];
+        //        if (i >= atom->nlocal)
+        //        printf("id = %lld scale = %g\n", atom->tag[i], ascale);
         fsum[i][0] += ascale * f[i][0];
         fsum[i][1] += ascale * f[i][1];
         fsum[i][2] += ascale * f[i][2];
@@ -710,3 +717,28 @@ void PairHybridScaled::copy_svector(int itype, int jtype)
     }
   }
 }
+
+/* ---------------------------------------------------------------------- */
+
+int PairHybridScaled::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, int * /*pbc*/)
+{
+  int i,j,m;
+
+  m = 0;
+  for (i = 0; i < n; i++) {
+    j = list[i];
+    buf[m++] = atomscale[j];
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairHybridScaled::unpack_forward_comm(int n, int first, double *buf)
+{
+  int i,m,last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) atomscale[i] = buf[m++];
+}
diff --git a/src/pair_hybrid_scaled.h b/src/pair_hybrid_scaled.h
index 97f3004e9f..6a890a1fd5 100644
--- a/src/pair_hybrid_scaled.h
+++ b/src/pair_hybrid_scaled.h
@@ -44,6 +44,9 @@ class PairHybridScaled : public PairHybrid {
   void init_svector() override;
   void copy_svector(int, int) override;
 
+  int pack_forward_comm(int, int *, double *, int, int *) override;
+  void unpack_forward_comm(int, int, double *) override;
+
  protected:
   double **fsum, **tsum;
   double *scaleval;

From 8c93986e47308d04df6c4f3846fc045795746e97 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 15 Jan 2025 23:10:50 -0500
Subject: [PATCH 431/488] add overloads for Error::all() and Error::one() that
 can point out the location of a faulty argument

---
 src/create_atoms.cpp |  6 +++---
 src/error.cpp        | 31 ++++++++++++++++++----------
 src/error.h          | 49 ++++++++++++++++++++++++++++++++++++--------
 src/input.h          |  2 +-
 src/utils.cpp        | 22 ++++++++++++++++++++
 src/utils.h          | 10 +++++++++
 6 files changed, 96 insertions(+), 24 deletions(-)

diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp
index ade6bdc3c1..b5e72393d3 100644
--- a/src/create_atoms.cpp
+++ b/src/create_atoms.cpp
@@ -103,7 +103,7 @@ void CreateAtoms::command(int narg, char **arg)
     style = REGION;
     if (narg < 3) utils::missing_cmd_args(FLERR, "create_atoms region", error);
     region = domain->get_region_by_id(arg[2]);
-    if (!region) error->all(FLERR, "Create_atoms region {} does not exist", arg[2]);
+    if (!region) error->all(FLERR, 2, "Create_atoms region {} does not exist", arg[2]);
     region->init();
     region->prematch();
     iarg = 3;
@@ -127,7 +127,7 @@ void CreateAtoms::command(int narg, char **arg)
       region = nullptr;
     else {
       region = domain->get_region_by_id(arg[4]);
-      if (!region) error->all(FLERR, "Create_atoms region {} does not exist", arg[4]);
+      if (!region) error->all(FLERR, 4, "Create_atoms region {} does not exist", arg[4]);
       region->init();
       region->prematch();
     }
@@ -138,7 +138,7 @@ void CreateAtoms::command(int narg, char **arg)
     meshfile = arg[2];
     iarg = 3;
   } else
-    error->all(FLERR, "Unknown create_atoms command option {}", arg[1]);
+    error->all(FLERR, 1, "Unknown create_atoms command option {}", arg[1]);
 
   // process optional keywords
 
diff --git a/src/error.cpp b/src/error.cpp
index e591091b35..1d656c1c45 100644
--- a/src/error.cpp
+++ b/src/error.cpp
@@ -114,7 +114,7 @@ void Error::universe_warn(const std::string &file, int line, const std::string &
    force MPI_Abort if running in multi-partition mode
 ------------------------------------------------------------------------- */
 
-void Error::all(const std::string &file, int line, const std::string &str)
+void Error::all(const std::string &file, int line, int failed, const std::string &str)
 {
   MPI_Barrier(world);
 
@@ -125,9 +125,11 @@ void Error::all(const std::string &file, int line, const std::string &str)
 
   if (me == 0) {
     std::string mesg = "ERROR: " + str;
+
     if (input && input->line) lastcmd = input->line;
     try {
       mesg += fmt::format(" ({}:{})\nLast command: {}\n", truncpath(file),line,lastcmd);
+      if (failed > NOPOINTER) mesg += utils::point_to_error(input, failed);
     } catch (fmt::format_error &) {
       ; // do nothing
     }
@@ -140,6 +142,7 @@ void Error::all(const std::string &file, int line, const std::string &str)
   if (update) update->whichflag = 0;
 
   std::string msg = fmt::format("ERROR: {} ({}:{})\n", str, truncpath(file), line);
+  if (failed > NOPOINTER) msg += utils::point_to_error(input, failed);
 
   if (universe->nworlds > 1)
     throw LAMMPSAbortException(msg, universe->uworld);
@@ -154,15 +157,21 @@ void Error::all(const std::string &file, int line, const std::string &str)
    forces abort of entire world (and universe) if any proc in world calls
 ------------------------------------------------------------------------- */
 
-void Error::one(const std::string &file, int line, const std::string &str)
+void Error::one(const std::string &file, int line, int failed, const std::string &str)
 {
   int me;
   std::string lastcmd = "(unknown)";
   MPI_Comm_rank(world,&me);
 
   if (input && input->line) lastcmd = input->line;
-  std::string mesg = fmt::format("ERROR on proc {}: {} ({}:{})\nLast command: {}\n",
-                                 me,str,truncpath(file),line,lastcmd);
+  std::string mesg;
+  try {
+    mesg = fmt::format("ERROR on proc {}: {} ({}:{})\nLast command: {}\n",
+                       me,str,truncpath(file),line,lastcmd);
+    if (failed > NOPOINTER) mesg += utils::point_to_error(input, failed);
+  } catch (fmt::format_error &) {
+    ; // do nothing
+  }
   utils::logmesg(lmp,mesg);
 
   if (universe->nworlds > 1)
@@ -177,27 +186,27 @@ void Error::one(const std::string &file, int line, const std::string &str)
 }
 
 /* ----------------------------------------------------------------------
-   forward vararg version to single string version
+   forward vararg versions to single string version
 ------------------------------------------------------------------------- */
 
-void Error::_all(const std::string &file, int line, fmt::string_view format,
+void Error::_all(const std::string &file, int line, int failed, fmt::string_view format,
                  fmt::format_args args)
 {
   try {
-    all(file,line,fmt::vformat(format, args));
+    all(file, line, failed, fmt::vformat(format, args));
   } catch (fmt::format_error &e) {
-    all(file,line,e.what());
+    all(file, line, NOPOINTER, e.what());
   }
   exit(1); // to trick "smart" compilers into believing this does not return
 }
 
-void Error::_one(const std::string &file, int line, fmt::string_view format,
+void Error::_one(const std::string &file, int line, int failed, fmt::string_view format,
                  fmt::format_args args)
 {
   try {
-    one(file,line,fmt::vformat(format, args));
+    one(file, line, failed, fmt::vformat(format, args));
   } catch (fmt::format_error &e) {
-    one(file,line,e.what());
+    one(file, line, NOPOINTER, e.what());
   }
   exit(1); // to trick "smart" compilers into believing this does not return
 }
diff --git a/src/error.h b/src/error.h
index 805bd4cd0d..cf066338a4 100644
--- a/src/error.h
+++ b/src/error.h
@@ -27,18 +27,49 @@ class Error : protected Pointers {
   [[noreturn]] void universe_one(const std::string &, int, const std::string &);
   void universe_warn(const std::string &, int, const std::string &);
 
-  [[noreturn]] void all(const std::string &, int, const std::string &);
-  template <typename... Args>
-  [[noreturn]] void all(const std::string &file, int line, const std::string &format, Args &&...args)
+  static constexpr int NOPOINTER = -2;
+
+  // regular error calls
+
+  [[noreturn]] void all(const std::string &file, int line, const std::string &str)
   {
-    _all(file, line, format, fmt::make_format_args(args...));
+    all(file, line, NOPOINTER, str);
   }
 
-  [[noreturn]] void one(const std::string &, int, const std::string &);
   template <typename... Args>
-  [[noreturn]] void one(const std::string &file, int line, const std::string &format, Args &&...args)
+  [[noreturn]] void all(const std::string &file, int line, const std::string &format,
+                        Args &&...args)
   {
-    _one(file, line, format, fmt::make_format_args(args...));
+    _all(file, line, NOPOINTER, format, fmt::make_format_args(args...));
+  }
+
+  [[noreturn]] void one(const std::string &file, int line, const std::string &str)
+  {
+    one(file, line, NOPOINTER, str);
+  }
+
+  template <typename... Args>
+  [[noreturn]] void one(const std::string &file, int line, const std::string &format,
+                        Args &&...args)
+  {
+    _one(file, line, NOPOINTER, format, fmt::make_format_args(args...));
+  }
+
+  // overloaded error calls indicating faulty argument in command line
+  [[noreturn]] void all(const std::string &, int, int, const std::string &);
+  template <typename... Args>
+  [[noreturn]] void all(const std::string &file, int line, int failed, const std::string &format,
+                        Args &&...args)
+  {
+    _all(file, line, failed, format, fmt::make_format_args(args...));
+  }
+
+  [[noreturn]] void one(const std::string &, int, int, const std::string &);
+  template <typename... Args>
+  [[noreturn]] void one(const std::string &file, int line, int failed, const std::string &format,
+                        Args &&...args)
+  {
+    _one(file, line, failed, format, fmt::make_format_args(args...));
   }
 
   void warning(const std::string &, int, const std::string &);
@@ -72,8 +103,8 @@ class Error : protected Pointers {
 
   int numwarn, maxwarn, allwarn;
   // internal versions that accept explicit fmtlib arguments
-  [[noreturn]] void _all(const std::string &, int, fmt::string_view, fmt::format_args args);
-  [[noreturn]] void _one(const std::string &, int, fmt::string_view, fmt::format_args args);
+  [[noreturn]] void _all(const std::string &, int, int, fmt::string_view, fmt::format_args args);
+  [[noreturn]] void _one(const std::string &, int, int, fmt::string_view, fmt::format_args args);
   void _warning(const std::string &, int, fmt::string_view, fmt::format_args args);
   void _message(const std::string &, int, fmt::string_view, fmt::format_args args);
 };
diff --git a/src/input.h b/src/input.h
index fe6cf15407..e71ee22174 100644
--- a/src/input.h
+++ b/src/input.h
@@ -28,6 +28,7 @@ class Input : protected Pointers {
   friend class SimpleCommandsTest_Echo_Test;
 
  public:
+  char *command;               // ptr to current command
   int narg;                    // # of command args
   char **arg;                  // parsed args for command
   class Variable *variable;    // defined variables
@@ -42,7 +43,6 @@ class Input : protected Pointers {
   int get_jump_skip() const { return jump_skip; }
 
  protected:
-  char *command;      // ptr to current command
   int echo_screen;    // 0 = no, 1 = yes
   int echo_log;       // 0 = no, 1 = yes
 
diff --git a/src/utils.cpp b/src/utils.cpp
index 0f5b50baf2..000baf88d0 100644
--- a/src/utils.cpp
+++ b/src/utils.cpp
@@ -132,6 +132,28 @@ void utils::missing_cmd_args(const std::string &file, int line, const std::strin
   if (error) error->all(file, line, "Illegal {} command: missing argument(s)", cmd);
 }
 
+std::string utils::point_to_error(Input *input, int failedarg)
+{
+  if (input) {
+    std::string cmdline = "Preprocessed: ";
+    int indicator = cmdline.size(); // error indicator points to command by default
+    cmdline += input->command;
+    cmdline += ' ';
+
+    // assemble pre-processed command line and update error indicator position, if needed.
+    for (int i = 0; i < input->narg; ++i) {
+      if (i == failedarg) indicator = cmdline.size();
+      cmdline += input->arg[i];
+      cmdline += ' ';
+    }
+    // construct and append error indicator line
+    cmdline += '\n';
+    cmdline += std::string(indicator, ' ');
+    cmdline += "^\n";
+    return cmdline;
+  } else return std::string("(Failed command line text not available)");
+}
+
 /* specialization for the case of just a single string argument */
 
 void utils::logmesg(LAMMPS *lmp, const std::string &mesg)
diff --git a/src/utils.h b/src/utils.h
index 1ed514cca4..78e59ab2c8 100644
--- a/src/utils.h
+++ b/src/utils.h
@@ -28,6 +28,7 @@ namespace LAMMPS_NS {
 
 // forward declarations
 class Error;
+class Input;
 class LAMMPS;
 
 namespace utils {
@@ -59,6 +60,15 @@ namespace utils {
 
   void missing_cmd_args(const std::string &file, int line, const std::string &cmd, Error *error);
 
+  /*! Create string with last command after pre-processing and pointing to arg with error
+   *
+   * This function is a helper function for error messages.  It creates
+   *
+   *  \param input      pointer to the Input class instance (for access to last command args)
+   *  \param failedarg  index of the faulty argument (-1 to point to the command itself)
+   *  \return           string with two lines: the pre-processed command and a '^' pointing to the faulty argument */
+  std::string point_to_error(Input *input, int failedarg);
+
   /*! Internal function handling the argument list for logmesg(). */
 
   void fmtargs_logmesg(LAMMPS *lmp, fmt::string_view format, fmt::format_args args);

From f60139d374aeba8407caa24fccf427ef57e75800 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 15 Jan 2025 23:12:39 -0500
Subject: [PATCH 432/488] some more fixes to address coverity scan warnings.

---
 src/BODY/compute_temp_body.cpp     |  1 +
 src/BROWNIAN/fix_brownian_base.cpp | 24 +++++++++++++++---------
 src/fix_addforce.cpp               |  2 ++
 3 files changed, 18 insertions(+), 9 deletions(-)

diff --git a/src/BODY/compute_temp_body.cpp b/src/BODY/compute_temp_body.cpp
index 39b2518600..920dd9db00 100644
--- a/src/BODY/compute_temp_body.cpp
+++ b/src/BODY/compute_temp_body.cpp
@@ -57,6 +57,7 @@ ComputeTempBody::ComputeTempBody(LAMMPS *lmp, int narg, char **arg) :
     if (strcmp(arg[iarg],"bias") == 0) {
       if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "compute temp/body bias", error);
       tempbias = 1;
+      delete[] id_bias;
       id_bias = utils::strdup(arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg],"dof") == 0) {
diff --git a/src/BROWNIAN/fix_brownian_base.cpp b/src/BROWNIAN/fix_brownian_base.cpp
index 508ce4d1c6..7c5f5deb8d 100644
--- a/src/BROWNIAN/fix_brownian_base.cpp
+++ b/src/BROWNIAN/fix_brownian_base.cpp
@@ -33,8 +33,9 @@ using namespace LAMMPS_NS;
 using namespace FixConst;
 
 /* ---------------------------------------------------------------------- */
-
-FixBrownianBase::FixBrownianBase(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
+FixBrownianBase::FixBrownianBase(LAMMPS *lmp, int narg, char **arg) :
+    Fix(lmp, narg, arg), gamma_t_inv(nullptr), gamma_r_inv(nullptr), gamma_t_invsqrt(nullptr),
+    gamma_r_invsqrt(nullptr), dipole_body(nullptr), rng(nullptr)
 {
   time_integrate = 1;
 
@@ -47,18 +48,18 @@ FixBrownianBase::FixBrownianBase(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, n
   planar_rot_flag = 0;
   g2 = 0.0;
 
-  if (narg < 5) error->all(FLERR, "Illegal fix brownian command.");
+  if (narg < 5) utils::missing_cmd_args(FLERR, "fix brownian", error);
 
   temp = utils::numeric(FLERR, arg[3], false, lmp);
-  if (temp <= 0) error->all(FLERR, "Fix brownian temp must be > 0.");
+  if (temp <= 0) error->all(FLERR, "Fix brownian temp must be > 0.0");
 
   seed = utils::inumeric(FLERR, arg[4], false, lmp);
-  if (seed <= 0) error->all(FLERR, "Fix brownian seed must be > 0.");
+  if (seed <= 0) error->all(FLERR, "Fix brownian seed must be > 0");
 
   int iarg = 5;
   while (iarg < narg) {
     if (strcmp(arg[iarg], "rng") == 0) {
-      if (narg == iarg + 1) error->all(FLERR, "Illegal fix brownian command.");
+      if (narg == iarg + 1) utils::missing_cmd_args(FLERR, "fix brownian rng", error);
       if (strcmp(arg[iarg + 1], "uniform") == 0) {
         noise_flag = 1;
       } else if (strcmp(arg[iarg + 1], "gaussian") == 0) {
@@ -67,13 +68,14 @@ FixBrownianBase::FixBrownianBase(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, n
       } else if (strcmp(arg[iarg + 1], "none") == 0) {
         noise_flag = 0;
       } else {
-        error->all(FLERR, "Illegal fix brownian command.");
+        error->all(FLERR, "Unknown fix brownian rng keyword {}", arg[iarg + 1]);
       }
       iarg = iarg + 2;
     } else if (strcmp(arg[iarg], "dipole") == 0) {
-      if (narg == iarg + 3) error->all(FLERR, "Illegal fix brownian command.");
+      if (narg == iarg + 3) utils::missing_cmd_args(FLERR, "fix brownian dipole", error);
 
       dipole_flag = 1;
+      delete[] dipole_body;
       dipole_body = new double[3];
 
       dipole_body[0] = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
@@ -82,9 +84,11 @@ FixBrownianBase::FixBrownianBase(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, n
       iarg = iarg + 4;
 
     } else if (strcmp(arg[iarg], "gamma_t_eigen") == 0) {
-      if (narg == iarg + 3) error->all(FLERR, "Illegal fix brownian command.");
+      if (narg == iarg + 3) utils::missing_cmd_args(FLERR, "fix brownian gamma_t_eigen", error);
 
       gamma_t_eigen_flag = 1;
+      delete[] gamma_t_inv;
+      delete[] gamma_t_invsqrt;
       gamma_t_inv = new double[3];
       gamma_t_invsqrt = new double[3];
       gamma_t_inv[0] = 1. / utils::numeric(FLERR, arg[iarg + 1], false, lmp);
@@ -111,6 +115,8 @@ FixBrownianBase::FixBrownianBase(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, n
       if (narg == iarg + 3) error->all(FLERR, "Illegal fix brownian command.");
 
       gamma_r_eigen_flag = 1;
+      delete[] gamma_r_inv;
+      delete[] gamma_r_invsqrt;
       gamma_r_inv = new double[3];
       gamma_r_invsqrt = new double[3];
 
diff --git a/src/fix_addforce.cpp b/src/fix_addforce.cpp
index 4920d57f4a..8625080ee9 100644
--- a/src/fix_addforce.cpp
+++ b/src/fix_addforce.cpp
@@ -85,11 +85,13 @@ FixAddForce::FixAddForce(LAMMPS *lmp, int narg, char **arg) :
       if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix addforce region", error);
       region = domain->get_region_by_id(arg[iarg + 1]);
       if (!region) error->all(FLERR, "Region {} for fix addforce does not exist", arg[iarg + 1]);
+      delete[] idregion;
       idregion = utils::strdup(arg[iarg + 1]);
       iarg += 2;
     } else if (strcmp(arg[iarg], "energy") == 0) {
       if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix addforce energy", error);
       if (utils::strmatch(arg[iarg + 1], "^v_")) {
+        delete[] estr;
         estr = utils::strdup(arg[iarg + 1] + 2);
       } else
         error->all(FLERR, "Invalid fix addforce energy argument: {}", arg[iarg + 1]);

From 36dcb294b3de88404473604003fab18f65c48c32 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 16 Jan 2025 00:23:47 -0500
Subject: [PATCH 433/488] we need tighter checks, also on the smallest pairwise
 cutoff, before we can re-use a default neighbor list for an occasional list
 with an explicit cutoff

---
 src/neighbor.cpp | 8 +++++++-
 1 file changed, 7 insertions(+), 1 deletion(-)

diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index c43f86e7ed..090fee9e5e 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -139,6 +139,7 @@ pairclass(nullptr), pairnames(nullptr), pairmasks(nullptr)
   ago = -1;
 
   cutneighmax = 0.0;
+  cutneighmin = BIG;
   cutneighsq = nullptr;
   cutneighghostsq = nullptr;
   cuttype = nullptr;
@@ -1186,6 +1187,7 @@ void Neighbor::morph_unique()
     irq = requests[i];
 
     // if cut flag set by requestor and cutoff is different than default,
+    //   or pair-wise cutoff is different for different pairs of atoms types
     //   set unique flag, otherwise unset cut flag
     // this forces Pair,Stencil,Bin styles to be instantiated separately
     // also add skin to cutoff of perpetual lists
@@ -1194,7 +1196,7 @@ void Neighbor::morph_unique()
       if (!irq->occasional)
         irq->cutoff += skin;
 
-      if (irq->cutoff != cutneighmax) {
+      if ((irq->cutoff != cutneighmax) || (cutneighmin != cutneighmax)) {
         irq->unique = 1;
       } else {
         irq->cut = 0;
@@ -1510,6 +1512,10 @@ void Neighbor::morph_copy_trim()
 
       if (jrq->copy && jrq->copylist == i) continue;
 
+      // cannot copy or trim if some pair-wise cutoffs are too small
+
+      if (irq->cut && !jrq->cut && (irq->cutoff > cutneighmin)) continue;
+
       // trim a list with longer cutoff
 
       if (irq->cut) icut = irq->cutoff;

From 00f23d48295ccb094a849b93432324ed8e805ba9 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 16 Jan 2025 00:38:31 -0500
Subject: [PATCH 434/488] revert workarounds in compute rdf and adf now that
 the issue is fixed at the root

---
 src/EXTRA-COMPUTE/compute_adf.cpp | 26 -----------------
 src/compute_rdf.cpp               | 47 ++-----------------------------
 2 files changed, 3 insertions(+), 70 deletions(-)

diff --git a/src/EXTRA-COMPUTE/compute_adf.cpp b/src/EXTRA-COMPUTE/compute_adf.cpp
index 2cbecbec99..108e03e371 100644
--- a/src/EXTRA-COMPUTE/compute_adf.cpp
+++ b/src/EXTRA-COMPUTE/compute_adf.cpp
@@ -331,32 +331,6 @@ void ComputeADF::init()
     if ((neighbor->style == Neighbor::MULTI) || (neighbor->style == Neighbor::MULTI_OLD))
       error->all(FLERR, "Compute adf with custom cutoffs requires neighbor style 'bin' or 'nsq'");
 
-    // check if the pair style cutoff varies
-    double pairmaxcut, pairmincut;
-    double skin = neighbor->skin;
-    double cutoff_user = mycutneigh - skin;
-
-    if (force->pair) {
-      pairmaxcut = 0.0;
-      pairmincut = BIG;
-      for (int i = 1; i <= atom->ntypes; i++)
-        for (int j = i; j <= atom->ntypes; j++) {
-          const double cut = sqrt(force->pair->cutsq[i][j]);
-          pairmaxcut = MAX(pairmaxcut, cut);
-          pairmincut = MIN(pairmincut, cut);
-        }
-    } else {
-      pairmaxcut = pairmincut = cutoff_user;
-    }
-
-    // if the pair-wise cutoff varies for different pairs of types, the neighbor list code
-    // will still re-use the pairwise neighbor list if the *largest* cutoff is sufficient.
-    // this will lead to incorrect results and a larger user cutoff is required.
-
-    if ((cutoff_user > pairmincut) && (cutoff_user <= pairmaxcut))
-      error->all(FLERR,"Compute adf max cutoff {} must be larger than the maximum pair-wise "
-                 "cutoff {} when the pair-wise cutoff varies", cutoff_user, pairmaxcut);
-
     req->set_cutoff(mycutneigh);
   }
 }
diff --git a/src/compute_rdf.cpp b/src/compute_rdf.cpp
index 2dcbf6ed39..0dc7da3460 100644
--- a/src/compute_rdf.cpp
+++ b/src/compute_rdf.cpp
@@ -38,8 +38,6 @@
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
-static constexpr double BIG = 1.0e20;
-
 /* ---------------------------------------------------------------------- */
 
 ComputeRDF::ComputeRDF(LAMMPS *lmp, int narg, char **arg) :
@@ -175,58 +173,19 @@ void ComputeRDF::init()
   if (!force->pair && !cutflag)
     error->all(FLERR,"Compute rdf requires a pair style or an explicit cutoff");
 
-  // check if the pair style cutoff varies
-  double pairmaxcut, pairmincut;
-  if (force->pair) {
-    pairmaxcut = 0.0;
-    pairmincut = BIG;
-    for (int i = 1; i <= atom->ntypes; i++)
-      for (int j = i; j <= atom->ntypes; j++) {
-        const double cut = sqrt(force->pair->cutsq[i][j]);
-        pairmaxcut = MAX(pairmaxcut, cut);
-        pairmincut = MIN(pairmincut, cut);
-      }
-  } else {
-    pairmaxcut = pairmincut = cutoff_user;
-  }
-
   if (cutflag) {
     mycutneigh = cutoff_user + skin;
 
     double cutghost;            // as computed by Neighbor and Comm
-    double cutforce = 0.0;      // largest pairwise cutoff plus skin
-    if (force->pair) cutforce = force->pair->cutforce + skin;
-    if (force->pair)
-      cutghost = MAX(force->pair->cutforce+skin,comm->cutghostuser);
-    else
-      cutghost = comm->cutghostuser;
+    if (force->pair) cutghost = MAX(force->pair->cutforce+skin,comm->cutghostuser);
+    else cutghost = comm->cutghostuser;
 
     if (mycutneigh > cutghost)
       error->all(FLERR,"Compute rdf cutoff plus skin {} exceeds ghost atom range {} - "
                  "use comm_modify cutoff command to increase it", mycutneigh, cutghost);
 
-    // if the pair-wise cutoff varies for different pairs of types, the neighbor list code
-    // will still re-use the pairwise neighbor list if the *largest* cutoff is sufficient.
-    // this will lead to incorrect results and a larger user cutoff is required.
-
-    if ((cutoff_user > pairmincut) && (cutoff_user <= pairmaxcut))
-      error->all(FLERR,"Compute rdf cutoff {} must be larger than the maximum pair-wise cutoff {} "
-                 "when the pair-wise cutoff varies", cutoff_user, pairmaxcut);
-
-    if (force->pair && (cutoff_user < pairmaxcut)) {
-      if (comm->me == 0)
-        error->warning(FLERR,"Compute rdf cutoff {} is less than the pair-wise cutoff {} - "
-                       "forcing a needless neighbor list build", cutoff_user, pairmaxcut);
-    }
-
     delr = cutoff_user / nbin;
-  } else {
-    if ((pairmincut != pairmaxcut) && (comm->me == 0))
-      error->warning(FLERR,"Pair-wise cutoff varies between {} and {}. Individual rdf functions "
-                     "are only correct up to that cutoff - Use cutoff keyword to force a common "
-                     "cutoff", pairmincut, pairmaxcut);
-    delr = force->pair->cutforce / nbin;
-  }
+  } delr = force->pair->cutforce / nbin;
 
   delrinv = 1.0/delr;
 

From 82598ab3ca28db5545f3c29fd0b6ff8c38914380 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 16 Jan 2025 00:39:02 -0500
Subject: [PATCH 435/488] display error messages with fixed width font

---
 tools/lammps-gui/lammpsgui.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index 59e8017fc0..17d8e71206 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -1161,7 +1161,7 @@ void LammpsGui::run_done()
         status->setText("Failed.");
         ui->textEdit->setHighlight(nline, true);
         QMessageBox::critical(this, "LAMMPS-GUI Error",
-                              QString("Error running LAMMPS:\n\n") + errorbuf);
+                              QString("<p>Error running LAMMPS:\n\n<pre>") + errorbuf + "</pre></p>");
     }
     ui->textEdit->setCursor(nline);
     ui->textEdit->setFileList();

From f2731166813920b9c390150f1e9895d86c80ff36 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 16 Jan 2025 10:18:16 -0500
Subject: [PATCH 436/488] prevent the neighbor list re-ordering from getting
 stuck

---
 src/neighbor.cpp | 11 +++++++++--
 1 file changed, 9 insertions(+), 2 deletions(-)

diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index 090fee9e5e..7daeeb4af4 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -1100,8 +1100,10 @@ int Neighbor::init_pair()
 
   NeighList *ptr;
 
+  // use counter to avoid getting stuck
   int done = 0;
-  while (!done) {
+  int count = 0;
+  while (!done && (count < 100)) {
     done = 1;
     for (i = 0; i < npair_perpetual; i++) {
       for (k = 0; k < 3; k++) {
@@ -1110,8 +1112,9 @@ int Neighbor::init_pair()
         if (k == 1) ptr = lists[plist[i]]->listskip;
         if (k == 2) ptr = lists[plist[i]]->listfull;
         if (ptr == nullptr) continue;
-        for (m = 0; m < nrequest; m++)
+        for (m = 0; m < nrequest; m++) {
           if (ptr == lists[m]) break;
+        }
         for (j = 0; j < npair_perpetual; j++)
           if (m == plist[j]) break;
         if (j < i) continue;
@@ -1123,7 +1126,11 @@ int Neighbor::init_pair()
       }
       if (!done) break;
     }
+    ++count;
   }
+  if (count == 100)
+    error->all(FLERR, "Failed to reorder neighbor lists to satisfy constraints - "
+               "Contact the LAMMPS developers for assistance");
 
   // debug output
 

From 6c16b1de744b657a04c98f9ae9bb5f82ca42614d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 16 Jan 2025 10:26:48 -0500
Subject: [PATCH 437/488] must not set to unique if request is for skip list.
 only check for smallest pair cutoff.

---
 src/neighbor.cpp | 7 +++----
 1 file changed, 3 insertions(+), 4 deletions(-)

diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index 7daeeb4af4..99f0e79efb 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -1193,9 +1193,8 @@ void Neighbor::morph_unique()
   for (int i = 0; i < nrequest; i++) {
     irq = requests[i];
 
-    // if cut flag set by requestor and cutoff is different than default,
-    //   or pair-wise cutoff is different for different pairs of atoms types
-    //   set unique flag, otherwise unset cut flag
+    // if cut flag set by requestor and cutoff is larger than minimum for default,
+    //   and the list is not a skip list, set unique flag; otherwise unset cut flag
     // this forces Pair,Stencil,Bin styles to be instantiated separately
     // also add skin to cutoff of perpetual lists
 
@@ -1203,7 +1202,7 @@ void Neighbor::morph_unique()
       if (!irq->occasional)
         irq->cutoff += skin;
 
-      if ((irq->cutoff != cutneighmax) || (cutneighmin != cutneighmax)) {
+      if ((irq->cutoff > cutneighmin) && !irq->skip) {
         irq->unique = 1;
       } else {
         irq->cut = 0;

From da5a12fcd11fdd9ced5de85e9ff9e9eb51da5a3d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 16 Jan 2025 11:39:53 -0500
Subject: [PATCH 438/488] increase visibility of highlighting the failed
 argument

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

diff --git a/src/utils.cpp b/src/utils.cpp
index 000baf88d0..bdb11ec9ab 100644
--- a/src/utils.cpp
+++ b/src/utils.cpp
@@ -132,7 +132,7 @@ void utils::missing_cmd_args(const std::string &file, int line, const std::strin
   if (error) error->all(file, line, "Illegal {} command: missing argument(s)", cmd);
 }
 
-std::string utils::point_to_error(Input *input, int failedarg)
+std::string utils::point_to_error(Input *input, int failed)
 {
   if (input) {
     std::string cmdline = "Preprocessed: ";
@@ -142,14 +142,15 @@ std::string utils::point_to_error(Input *input, int failedarg)
 
     // assemble pre-processed command line and update error indicator position, if needed.
     for (int i = 0; i < input->narg; ++i) {
-      if (i == failedarg) indicator = cmdline.size();
+      if (i == failed) indicator = cmdline.size();
       cmdline += input->arg[i];
       cmdline += ' ';
     }
     // construct and append error indicator line
     cmdline += '\n';
     cmdline += std::string(indicator, ' ');
-    cmdline += "^\n";
+    cmdline += std::string(strlen(input->arg[failed]), '^');
+    cmdline += '\n';
     return cmdline;
   } else return std::string("(Failed command line text not available)");
 }
diff --git a/src/utils.h b/src/utils.h
index 78e59ab2c8..63f0643616 100644
--- a/src/utils.h
+++ b/src/utils.h
@@ -64,10 +64,10 @@ namespace utils {
    *
    * This function is a helper function for error messages.  It creates
    *
-   *  \param input      pointer to the Input class instance (for access to last command args)
-   *  \param failedarg  index of the faulty argument (-1 to point to the command itself)
-   *  \return           string with two lines: the pre-processed command and a '^' pointing to the faulty argument */
-  std::string point_to_error(Input *input, int failedarg);
+   *  \param input   pointer to the Input class instance (for access to last command args)
+   *  \param faile   index of the faulty argument (-1 to point to the command itself)
+   *  \return        string with two lines: the pre-processed command and a '^' pointing to the faulty argument */
+  std::string point_to_error(Input *input, int failed);
 
   /*! Internal function handling the argument list for logmesg(). */
 

From b9a55579112cdefe7e4696e8fd77652968d5dc56 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Thu, 16 Jan 2025 14:36:44 -0700
Subject: [PATCH 439/488] Added support for single() and born_matrix()

---
 doc/src/pair_hybrid.rst    |  6 +++
 src/pair_hybrid_scaled.cpp | 85 +++++++++++++++++++++++++++++++-------
 2 files changed, 76 insertions(+), 15 deletions(-)

diff --git a/doc/src/pair_hybrid.rst b/doc/src/pair_hybrid.rst
index 350e1f8525..93e5621736 100644
--- a/doc/src/pair_hybrid.rst
+++ b/doc/src/pair_hybrid.rst
@@ -70,6 +70,12 @@ Examples
    pair_coeff 1 1 lj/cut 1.0 1.0 2.5
    pair_coeff 1 1 morse 1.0 1.0 1.0 2.5
 
+   variable peratom1 atom 1/(1+exp(-$k*vx^2)
+   variable peratom2 atom 1-v_peratom1
+   pair_style hybrid/scaled v_peratom1 lj/cut 2.5 v_peratom2 morse 2.5
+   pair_coeff 1 1 lj/cut 1.0 1.0 2.5
+   pair_coeff 1 1 morse 1.0 1.0 1.0 2.5
+
 Description
 """""""""""
 
diff --git a/src/pair_hybrid_scaled.cpp b/src/pair_hybrid_scaled.cpp
index b1b3850fe3..025c468935 100644
--- a/src/pair_hybrid_scaled.cpp
+++ b/src/pair_hybrid_scaled.cpp
@@ -198,13 +198,11 @@ void PairHybridScaled::compute(int eflag, int vflag)
       }
       // if scale factor is atom-style variable
     } else {
-      int igroupall = 0;
+      const int igroupall = 0;
       input->variable->compute_atom(atomvar[m], igroupall, atomscale, 1, 0);
       comm->forward_comm(this);
       for (i = 0; i < nall; ++i) {
         const double ascale = atomscale[i];
-        //        if (i >= atom->nlocal)
-        //        printf("id = %lld scale = %g\n", atom->tag[i], ascale);
         fsum[i][0] += ascale * f[i][0];
         fsum[i][1] += ascale * f[i][1];
         fsum[i][2] += ascale * f[i][2];
@@ -438,18 +436,35 @@ double PairHybridScaled::single(int i, int j, int itype, int jtype, double rsq,
   // update scale values from variables where needed
 
   const int nvars = scalevars.size();
+  int atomscaleflag = 0;
   if (nvars > 0) {
     auto vals = new double[nvars];
+    auto vars = new int[nvars];
     for (int k = 0; k < nvars; ++k) {
       int m = input->variable->find(scalevars[k].c_str());
       if (m < 0)
         error->all(FLERR, "Variable '{}' not found when updating scale factors", scalevars[k]);
-      vals[k] = input->variable->compute_equal(m);
+
+      // for equal-style, compute variable, set variable index to -1
+      if (input->variable->equalstyle(m)) {
+        vals[k] = input->variable->compute_equal(m);
+        vars[k] = -1;
+        // for atom-style, store variable index, set variable to 0.0, set atomscaleflag
+      } else if (input->variable->atomstyle(m)) {
+        vals[k] = 0.0;
+        vars[k] = m;
+        atomscaleflag = 1;
+      } else
+        error->all(FLERR, "Variable '{}' has incompatible style", scalevars[k]);
     }
     for (int k = 0; k < nstyles; ++k) {
-      if (scaleidx[k] >= 0) scaleval[k] = vals[scaleidx[k]];
+      if (scaleidx[k] >= 0) {
+        scaleval[k] = vals[scaleidx[k]];
+        atomvar[k] = vars[scaleidx[k]];
+      }
     }
     delete[] vals;
+    delete[] vars;
   }
 
   double fone;
@@ -468,7 +483,18 @@ double PairHybridScaled::single(int i, int j, int itype, int jtype, double rsq,
 
       double scale = scaleval[map[itype][jtype][m]];
       esum += scale * pstyle->single(i, j, itype, jtype, rsq, factor_coul, factor_lj, fone);
-      fforce += scale * fone;
+
+      // if scale factor is constant or equal-style variable
+      if (scaleidx[m] < 0 || atomvar[m] < 0) {
+        fforce += scale * fone;
+        // if scale factor is atom-style variable, average i and j
+      } else {
+        const int igroupall = 0;
+        input->variable->compute_atom(atomvar[m], igroupall, atomscale, 1, 0);
+        comm->forward_comm(this);
+        const double ascale = 0.5 * (atomscale[i] + atomscale[j]);
+        fforce += ascale * fone;
+      }
     }
   }
 
@@ -491,18 +517,35 @@ void PairHybridScaled::born_matrix(int i, int j, int itype, int jtype, double rs
   // update scale values from variables where needed
 
   const int nvars = scalevars.size();
+  int atomscaleflag = 0;
   if (nvars > 0) {
-    double *vals = new double[nvars];
+    auto vals = new double[nvars];
+    auto vars = new int[nvars];
     for (int k = 0; k < nvars; ++k) {
       int m = input->variable->find(scalevars[k].c_str());
       if (m < 0)
         error->all(FLERR, "Variable '{}' not found when updating scale factors", scalevars[k]);
-      vals[k] = input->variable->compute_equal(m);
+
+      // for equal-style, compute variable, set variable index to -1
+      if (input->variable->equalstyle(m)) {
+        vals[k] = input->variable->compute_equal(m);
+        vars[k] = -1;
+        // for atom-style, store variable index, set variable to 0.0, set atomscaleflag
+      } else if (input->variable->atomstyle(m)) {
+        vals[k] = 0.0;
+        vars[k] = m;
+        atomscaleflag = 1;
+      } else
+        error->all(FLERR, "Variable '{}' has incompatible style", scalevars[k]);
     }
     for (int k = 0; k < nstyles; ++k) {
-      if (scaleidx[k] >= 0) scaleval[k] = vals[scaleidx[k]];
+      if (scaleidx[k] >= 0) {
+        scaleval[k] = vals[scaleidx[k]];
+        atomvar[k] = vars[scaleidx[k]];
+      }
     }
     delete[] vals;
+    delete[] vars;
   }
 
   double du, du2, scale;
@@ -511,18 +554,30 @@ void PairHybridScaled::born_matrix(int i, int j, int itype, int jtype, double rs
   for (int m = 0; m < nmap[itype][jtype]; m++) {
     auto pstyle = styles[map[itype][jtype][m]];
     if (rsq < pstyle->cutsq[itype][jtype]) {
-      if (pstyle->born_matrix_enable == 0)
-        error->one(FLERR, "Pair hybrid sub-style does not support born_matrix call");
+      if (pstyle->single_enable == 0)
+        error->one(FLERR, "Pair hybrid sub-style does not support single call");
 
       if ((special_lj[map[itype][jtype][m]] != nullptr) ||
           (special_coul[map[itype][jtype][m]] != nullptr))
-        error->one(FLERR, "Pair hybrid born_matrix() does not support per sub-style special_bond");
+        error->one(FLERR, "Pair hybrid single() does not support per sub-style special_bond");
 
       du = du2 = 0.0;
-      scale = scaleval[map[itype][jtype][m]];
+      double scale = scaleval[map[itype][jtype][m]];
       pstyle->born_matrix(i, j, itype, jtype, rsq, factor_coul, factor_lj, du, du2);
-      dupair += scale * du;
-      du2pair += scale * du2;
+
+      // if scale factor is constant or equal-style variable
+      if (scaleidx[m] < 0 || atomvar[m] < 0) {
+        dupair += scale * du;
+        du2pair += scale * du2;
+        // if scale factor is atom-style variable, average i and j
+      } else {
+        const int igroupall = 0;
+        input->variable->compute_atom(atomvar[m], igroupall, atomscale, 1, 0);
+        comm->forward_comm(this);
+        const double ascale = 0.5 * (atomscale[i] + atomscale[j]);
+        dupair += ascale * du;
+        du2pair += ascale * du2;
+      }
     }
   }
 }

From fa54fd109795cbb16a4f1f5104aa7ff176e27ad6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 16 Jan 2025 21:11:27 -0500
Subject: [PATCH 440/488] add option to suppress printing the last command

---
 src/error.cpp     | 28 +++++++++++++---------------
 src/error.h       |  1 +
 src/fix_print.cpp | 11 +++++++----
 src/utils.cpp     | 17 +++++++++++++++--
 src/variable.cpp  |  8 ++++----
 5 files changed, 40 insertions(+), 25 deletions(-)

diff --git a/src/error.cpp b/src/error.cpp
index 1d656c1c45..d03e5453e9 100644
--- a/src/error.cpp
+++ b/src/error.cpp
@@ -118,36 +118,30 @@ void Error::all(const std::string &file, int line, int failed, const std::string
 {
   MPI_Barrier(world);
 
-  int me;
   std::string lastcmd = "(unknown)";
+  std::string mesg = "ERROR: " + str + fmt::format(" ({}:{})\n",  truncpath(file), line);
 
-  MPI_Comm_rank(world,&me);
+  if (input && input->line) lastcmd = input->line;
 
-  if (me == 0) {
-    std::string mesg = "ERROR: " + str;
-
-    if (input && input->line) lastcmd = input->line;
+  if (failed > NOLASTLINE) {
     try {
-      mesg += fmt::format(" ({}:{})\nLast command: {}\n", truncpath(file),line,lastcmd);
+      mesg += fmt::format("Last input line: {}\n", lastcmd);
       if (failed > NOPOINTER) mesg += utils::point_to_error(input, failed);
     } catch (fmt::format_error &) {
       ; // do nothing
     }
-    utils::logmesg(lmp,mesg);
   }
+  if (comm->me == 0) utils::logmesg(lmp,mesg);
 
   // allow commands if an exception was caught in a run
   // update may be a null pointer when catching command-line errors
 
   if (update) update->whichflag = 0;
 
-  std::string msg = fmt::format("ERROR: {} ({}:{})\n", str, truncpath(file), line);
-  if (failed > NOPOINTER) msg += utils::point_to_error(input, failed);
-
   if (universe->nworlds > 1)
-    throw LAMMPSAbortException(msg, universe->uworld);
+    throw LAMMPSAbortException(mesg, universe->uworld);
   else
-    throw LAMMPSException(msg);
+    throw LAMMPSException(mesg);
 }
 
 /* ----------------------------------------------------------------------
@@ -166,8 +160,12 @@ void Error::one(const std::string &file, int line, int failed, const std::string
   if (input && input->line) lastcmd = input->line;
   std::string mesg;
   try {
-    mesg = fmt::format("ERROR on proc {}: {} ({}:{})\nLast command: {}\n",
-                       me,str,truncpath(file),line,lastcmd);
+    if (failed == NOLASTLINE) {
+      mesg = fmt::format("ERROR on proc {}: {} ({}:{})\n", me, str, truncpath(file), line);
+    } else {
+      mesg = fmt::format("ERROR on proc {}: {} ({}:{})\nLast input line: {}\n",
+                         me, str, truncpath(file), line, lastcmd);
+    }
     if (failed > NOPOINTER) mesg += utils::point_to_error(input, failed);
   } catch (fmt::format_error &) {
     ; // do nothing
diff --git a/src/error.h b/src/error.h
index cf066338a4..0c446667e0 100644
--- a/src/error.h
+++ b/src/error.h
@@ -28,6 +28,7 @@ class Error : protected Pointers {
   void universe_warn(const std::string &, int, const std::string &);
 
   static constexpr int NOPOINTER = -2;
+  static constexpr int NOLASTLINE = -3;
 
   // regular error calls
 
diff --git a/src/fix_print.cpp b/src/fix_print.cpp
index ccef03c3ae..8e0a4a1921 100644
--- a/src/fix_print.cpp
+++ b/src/fix_print.cpp
@@ -38,7 +38,7 @@ FixPrint::FixPrint(LAMMPS *lmp, int narg, char **arg) :
     nevery = 1;
   } else {
     nevery = utils::inumeric(FLERR, arg[3], false, lmp);
-    if (nevery <= 0) error->all(FLERR, "Illegal fix print nevery value {}; must be > 0", nevery);
+    if (nevery <= 0) error->all(FLERR, 3, "Illegal fix print nevery value {}; must be > 0", nevery);
   }
 
   text = utils::strdup(arg[4]);
@@ -121,12 +121,15 @@ void FixPrint::init()
   if (var_print) {
     ivar_print = input->variable->find(var_print);
     if (ivar_print < 0)
-      error->all(FLERR, "Variable {} for fix print timestep does not exist", var_print);
+      error->all(FLERR, Error::NOLASTLINE, "Variable {} for fix print timestep does not exist",
+                 var_print);
     if (!input->variable->equalstyle(ivar_print))
-      error->all(FLERR, "Variable {} for fix print timestep is invalid style", var_print);
+      error->all(FLERR, Error::NOLASTLINE, "Variable {} for fix print timestep is invalid style",
+                 var_print);
     next_print = static_cast<bigint>(input->variable->compute_equal(ivar_print));
     if (next_print <= update->ntimestep)
-      error->all(FLERR, "Fix print timestep variable {} returned a bad timestep: {}", var_print,
+      error->all(FLERR, Error::NOLASTLINE,
+                 "Fix print timestep variable {} returned a bad timestep: {}", var_print,
                  next_print);
   } else {
     if (update->ntimestep % nevery)
diff --git a/src/utils.cpp b/src/utils.cpp
index bdb11ec9ab..4cb87d0131 100644
--- a/src/utils.cpp
+++ b/src/utils.cpp
@@ -135,15 +135,28 @@ void utils::missing_cmd_args(const std::string &file, int line, const std::strin
 std::string utils::point_to_error(Input *input, int failed)
 {
   if (input) {
-    std::string cmdline = "Preprocessed: ";
+    std::string cmdline = "--> parsed line: ";
     int indicator = cmdline.size(); // error indicator points to command by default
     cmdline += input->command;
     cmdline += ' ';
 
     // assemble pre-processed command line and update error indicator position, if needed.
     for (int i = 0; i < input->narg; ++i) {
+      std::string inputarg = input->arg[i];
       if (i == failed) indicator = cmdline.size();
-      cmdline += input->arg[i];
+
+      // argument contains whitespace. add quotes. check which type of quotes, too
+      if (inputarg.find_first_of(" \t\n") != std::string::npos) {
+        if (inputarg.find_first_of('"') != std::string::npos) {
+          cmdline += "'";
+          cmdline += inputarg;
+          cmdline += "'";
+        } else {
+          cmdline += '"';
+          cmdline += inputarg;
+          cmdline += '"';
+        }
+      } else cmdline += inputarg;
       cmdline += ' ';
     }
     // construct and append error indicator line
diff --git a/src/variable.cpp b/src/variable.cpp
index 031709166b..d20a134d0d 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -5227,14 +5227,14 @@ void Variable::print_var_error(const std::string &srcfile, const int lineno,
   if ((ivar >= 0) && (ivar < nvar)) {
     std::string msg = fmt::format("Variable {}: ",names[ivar]) + errmsg;
     if (global)
-      error->all(srcfile,lineno,msg);
+      error->all(srcfile, lineno, Error::NOLASTLINE, msg);
     else
-      error->one(srcfile,lineno,msg);
+      error->one(srcfile, lineno, Error::NOLASTLINE, msg);
   } else {
     if (global)
-      error->all(srcfile,lineno,errmsg);
+      error->all(srcfile,lineno, Error::NOLASTLINE, errmsg);
     else
-      error->one(srcfile,lineno,errmsg);
+      error->one(srcfile,lineno, Error::NOLASTLINE, errmsg);
   }
 }
 

From 1636a1105474fc8476f4993f8f4f40c2070dd2db Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 16 Jan 2025 21:22:41 -0500
Subject: [PATCH 441/488] fix minor issues

---
 src/BROWNIAN/fix_brownian_base.cpp | 6 +++---
 src/REAXFF/fix_reaxff_species.cpp  | 1 +
 2 files changed, 4 insertions(+), 3 deletions(-)

diff --git a/src/BROWNIAN/fix_brownian_base.cpp b/src/BROWNIAN/fix_brownian_base.cpp
index 7c5f5deb8d..6b00ec2985 100644
--- a/src/BROWNIAN/fix_brownian_base.cpp
+++ b/src/BROWNIAN/fix_brownian_base.cpp
@@ -59,7 +59,7 @@ FixBrownianBase::FixBrownianBase(LAMMPS *lmp, int narg, char **arg) :
   int iarg = 5;
   while (iarg < narg) {
     if (strcmp(arg[iarg], "rng") == 0) {
-      if (narg == iarg + 1) utils::missing_cmd_args(FLERR, "fix brownian rng", error);
+      if (narg < iarg + 1) utils::missing_cmd_args(FLERR, "fix brownian rng", error);
       if (strcmp(arg[iarg + 1], "uniform") == 0) {
         noise_flag = 1;
       } else if (strcmp(arg[iarg + 1], "gaussian") == 0) {
@@ -72,7 +72,7 @@ FixBrownianBase::FixBrownianBase(LAMMPS *lmp, int narg, char **arg) :
       }
       iarg = iarg + 2;
     } else if (strcmp(arg[iarg], "dipole") == 0) {
-      if (narg == iarg + 3) utils::missing_cmd_args(FLERR, "fix brownian dipole", error);
+      if (narg < iarg + 3) utils::missing_cmd_args(FLERR, "fix brownian dipole", error);
 
       dipole_flag = 1;
       delete[] dipole_body;
@@ -84,7 +84,7 @@ FixBrownianBase::FixBrownianBase(LAMMPS *lmp, int narg, char **arg) :
       iarg = iarg + 4;
 
     } else if (strcmp(arg[iarg], "gamma_t_eigen") == 0) {
-      if (narg == iarg + 3) utils::missing_cmd_args(FLERR, "fix brownian gamma_t_eigen", error);
+      if (narg < iarg + 3) utils::missing_cmd_args(FLERR, "fix brownian gamma_t_eigen", error);
 
       gamma_t_eigen_flag = 1;
       delete[] gamma_t_inv;
diff --git a/src/REAXFF/fix_reaxff_species.cpp b/src/REAXFF/fix_reaxff_species.cpp
index c6da55fd25..4ef7799c24 100644
--- a/src/REAXFF/fix_reaxff_species.cpp
+++ b/src/REAXFF/fix_reaxff_species.cpp
@@ -204,6 +204,7 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) :
       delete[] filedel;
       filedel = utils::strdup(arg[iarg + 1]);
       if (comm->me == 0) {
+        if (fdel) fclose(fdel);
         fdel = fopen(filedel, "w");
         if (!fdel)
           error->one(FLERR, "Cannot open fix reaxff/species delete file {}: {}", filedel,

From cf7695e99f18552fd5891d0128cdc8b0655b9d97 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 16 Jan 2025 21:43:36 -0500
Subject: [PATCH 442/488] add option to restart the LAMMPS instance to "Run"
 menu

---
 tools/lammps-gui/icons/system-restart.png | Bin 0 -> 4072 bytes
 tools/lammps-gui/lammpsgui.cpp            |   1 +
 tools/lammps-gui/lammpsgui.h              |   2 ++
 tools/lammps-gui/lammpsgui.qrc            |   1 +
 tools/lammps-gui/lammpsgui.ui             |  11 ++++++++++-
 5 files changed, 14 insertions(+), 1 deletion(-)
 create mode 100644 tools/lammps-gui/icons/system-restart.png

diff --git a/tools/lammps-gui/icons/system-restart.png b/tools/lammps-gui/icons/system-restart.png
new file mode 100644
index 0000000000000000000000000000000000000000..62667c4390c78c4c5749a45d95750672058bd322
GIT binary patch
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diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index 17d8e71206..602ae58900 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -212,6 +212,7 @@ LammpsGui::LammpsGui(QWidget *parent, const QString &filename) :
     connect(ui->actionRun_Buffer, &QAction::triggered, this, &LammpsGui::run_buffer);
     connect(ui->actionRun_File, &QAction::triggered, this, &LammpsGui::run_file);
     connect(ui->actionStop_LAMMPS, &QAction::triggered, this, &LammpsGui::stop_run);
+    connect(ui->actionRestart_LAMMPS, &QAction::triggered, this, &LammpsGui::restart_lammps);
     connect(ui->actionSet_Variables, &QAction::triggered, this, &LammpsGui::edit_variables);
     connect(ui->actionImage, &QAction::triggered, this, &LammpsGui::render_image);
     connect(ui->actionLAMMPS_Tutorial, &QAction::triggered, this, &LammpsGui::tutorial_web);
diff --git a/tools/lammps-gui/lammpsgui.h b/tools/lammps-gui/lammpsgui.h
index cb61f368a5..38fe00607e 100644
--- a/tools/lammps-gui/lammpsgui.h
+++ b/tools/lammps-gui/lammpsgui.h
@@ -111,6 +111,7 @@ private slots:
     void findandreplace();
     void run_buffer() { do_run(true); }
     void run_file() { do_run(false); }
+    void restart_lammps() { lammps.close(); };
 
     void edit_variables();
     void render_image();
@@ -183,6 +184,7 @@ class TutorialWizard : public QWizard {
 public:
     TutorialWizard(int ntutorial, QWidget *parent = nullptr);
     void accept() override;
+
 private:
     int _ntutorial;
 };
diff --git a/tools/lammps-gui/lammpsgui.qrc b/tools/lammps-gui/lammpsgui.qrc
index 3f9697392b..51e091a11f 100644
--- a/tools/lammps-gui/lammpsgui.qrc
+++ b/tools/lammps-gui/lammpsgui.qrc
@@ -67,6 +67,7 @@
     <file>icons/search.png</file>
     <file>icons/system-box.png</file>
     <file>icons/system-help.png</file>
+    <file>icons/system-restart.png</file>
     <file>icons/system-run.png</file>
     <file>icons/trash.png</file>
     <file>icons/tutorial-logo.png</file>
diff --git a/tools/lammps-gui/lammpsgui.ui b/tools/lammps-gui/lammpsgui.ui
index c6dbd6a507..ab922033bc 100644
--- a/tools/lammps-gui/lammpsgui.ui
+++ b/tools/lammps-gui/lammpsgui.ui
@@ -74,6 +74,7 @@
     <addaction name="actionRun_Buffer"/>
     <addaction name="actionRun_File"/>
     <addaction name="actionStop_LAMMPS"/>
+    <addaction name="actionRestart_LAMMPS"/>
     <addaction name="separator"/>
     <addaction name="actionSet_Variables"/>
     <addaction name="separator"/>
@@ -270,7 +271,7 @@
     <iconset theme=":/icons/run-file.png"/>
    </property>
    <property name="text">
-    <string>&amp;Run LAMMPS from File</string>
+    <string>Run LAMMPS from &amp;File</string>
    </property>
    <property name="shortcut">
     <string>Ctrl+Shift+Return</string>
@@ -287,6 +288,14 @@
     <string>Ctrl+/</string>
    </property>
   </action>
+  <action name="actionRestart_LAMMPS">
+   <property name="icon">
+    <iconset theme=":/icons/system-restart.png"/>
+   </property>
+   <property name="text">
+    <string>Restart &amp;LAMMPS</string>
+   </property>
+  </action>
   <action name="actionImage">
    <property name="icon">
     <iconset theme=":/icons/emblem-photos.png"/>

From 3b815c1bbe77fa5843c82e354f3e948e88c6b343 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 16 Jan 2025 22:02:11 -0500
Subject: [PATCH 443/488] remove dead code

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

diff --git a/src/LEPTON/fix_efield_lepton.cpp b/src/LEPTON/fix_efield_lepton.cpp
index a055c2b15a..3a5c286476 100644
--- a/src/LEPTON/fix_efield_lepton.cpp
+++ b/src/LEPTON/fix_efield_lepton.cpp
@@ -228,7 +228,6 @@ void FixEfieldLepton::post_force(int vflag)
   double ex, ey, ez;
   double fx, fy, fz;
   double v[6], unwrap[3], dstep[3];
-  double xf, yf, zf, xb, yb, zb;
   double exf, eyf, ezf, exb, eyb, ezb;
   double mu_norm, h_mu;
 

From 1e179b2432a329546237524711d7140a48013e21 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 16 Jan 2025 23:56:34 -0500
Subject: [PATCH 444/488] address warnings reported by coverity scan

---
 src/EXTRA-PAIR/pair_dispersion_d3.cpp |  3 +-
 src/LEPTON/fix_efield_lepton.cpp      | 48 +++++++++++++--------------
 src/MEAM/meam_funcs.cpp               |  1 +
 3 files changed, 26 insertions(+), 26 deletions(-)

diff --git a/src/EXTRA-PAIR/pair_dispersion_d3.cpp b/src/EXTRA-PAIR/pair_dispersion_d3.cpp
index 6e2b3c1337..1c2c075b35 100644
--- a/src/EXTRA-PAIR/pair_dispersion_d3.cpp
+++ b/src/EXTRA-PAIR/pair_dispersion_d3.cpp
@@ -481,8 +481,6 @@ void PairDispersionD3::compute(int eflag, int vflag)
     int jnum = numneigh[i];
     int *jlist = firstneigh[i];
 
-    // fprintf(stderr, "> i, type[i], CN[i], C6[i,i] :  %d, %d, %f, %f\n", atom->tag[i], type[i], cn[i], get_dC6(type[i],type[i],cn[i],cn[i])[0]/(autoev*pow(autoang,6)));
-
     for (int jj = 0; jj < jnum; jj++) {
 
       int j = jlist[jj];
@@ -513,6 +511,7 @@ void PairDispersionD3::compute(int eflag, int vflag)
 
         double t6, t8, damp6, damp8, e6, e8;
         double tmp6, tmp8, fpair1, fpair2, fpair;
+        t6 = t8 = e6 = e8 = evdwl = fpair = fpair1 = fpair2 = 0.0;
 
         switch (dampingCode) {
           case 1: {    // zero
diff --git a/src/LEPTON/fix_efield_lepton.cpp b/src/LEPTON/fix_efield_lepton.cpp
index 3a5c286476..d3b82b40c5 100644
--- a/src/LEPTON/fix_efield_lepton.cpp
+++ b/src/LEPTON/fix_efield_lepton.cpp
@@ -45,7 +45,8 @@ FixEfieldLepton::FixEfieldLepton(LAMMPS *lmp, int narg, char **arg) :
     Fix(lmp, narg, arg), idregion(nullptr), region(nullptr)
 {
   if (domain->xperiodic || domain->yperiodic || domain->zperiodic) {
-    error->warning(FLERR, "Fix {} uses unwrapped coordinates", style);
+    if (comm->me == 0)
+      error->warning(FLERR, "Fix {} uses unwrapped coordinates", style);
   }
   if (narg < 4) utils::missing_cmd_args(FLERR, std::string("fix ") + style, error);
 
@@ -65,12 +66,13 @@ FixEfieldLepton::FixEfieldLepton(LAMMPS *lmp, int narg, char **arg) :
         utils::missing_cmd_args(FLERR, std::string("fix ") + style + " region", error);
       region = domain->get_region_by_id(arg[iarg + 1]);
       if (!region) error->all(FLERR, "Region {} for fix {} does not exist", arg[iarg + 1], style);
+      delete[] idregion;
       idregion = utils::strdup(arg[iarg + 1]);
       iarg += 2;
     } else if (strcmp(arg[iarg], "step") == 0) {
       if (iarg + 2 > narg)
         utils::missing_cmd_args(FLERR, std::string("fix ") + style + "step", error);
-      h = utils::numeric(FLERR, arg[iarg+1], false, lmp);
+      h = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else {
       error->all(FLERR, "Unknown keyword for fix {} command: {}", style, arg[iarg]);
@@ -126,7 +128,8 @@ void FixEfieldLepton::init()
   }
 
   if (utils::strmatch(update->integrate_style, "^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels - 1;
+    auto respa = dynamic_cast<Respa *>(update->integrate);
+    if (respa) ilevel_respa = respa->nlevels - 1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level, ilevel_respa);
   }
 
@@ -134,7 +137,8 @@ void FixEfieldLepton::init()
   char *unit_style = update->unit_style;
   qe2f = force->qe2f;
   mue2e = qe2f;
-  if (strcmp(unit_style, "electron") == 0 || strcmp(unit_style, "micro") == 0 || strcmp(unit_style, "nano") == 0) {
+  if (strcmp(unit_style, "electron") == 0 || strcmp(unit_style, "micro") == 0 ||
+      strcmp(unit_style, "nano") == 0) {
     error->all(FLERR, "Fix {} does not support {} units", style, unit_style);
   }
 }
@@ -145,9 +149,11 @@ void FixEfieldLepton::setup(int vflag)
 {
   if (utils::strmatch(update->integrate_style, "^respa")) {
     auto respa = dynamic_cast<Respa *>(update->integrate);
-    respa->copy_flevel_f(ilevel_respa);
-    post_force_respa(vflag, ilevel_respa, 0);
-    respa->copy_f_flevel(ilevel_respa);
+    if (respa) {
+      respa->copy_flevel_f(ilevel_respa);
+      post_force_respa(vflag, ilevel_respa, 0);
+      respa->copy_f_flevel(ilevel_respa);
+    }
   } else {
     post_force(vflag);
   }
@@ -179,14 +185,14 @@ void FixEfieldLepton::post_force(int vflag)
   auto dphi_x = parsed.differentiate("x").createCompiledExpression();
   auto dphi_y = parsed.differentiate("y").createCompiledExpression();
   auto dphi_z = parsed.differentiate("z").createCompiledExpression();
-  std::array<Lepton::CompiledExpression*, 3> dphis = {&dphi_x, &dphi_y, &dphi_z};
+  std::array<Lepton::CompiledExpression *, 3> dphis = {&dphi_x, &dphi_y, &dphi_z};
 
   // array of vectors of ptrs to Lepton variable references
   std::array<std::vector<double *>, 3> var_ref_ptrs{};
 
   // fill ptr-vectors with Lepton refs as needed
-  const char* DIM_NAMES[] = {"x", "y", "z"};
-  if (atom->q_flag){
+  const char *DIM_NAMES[] = {"x", "y", "z"};
+  if (atom->q_flag) {
     phi = parsed.createCompiledExpression();
     for (size_t d = 0; d < 3; d++) {
       try {
@@ -205,13 +211,13 @@ void FixEfieldLepton::post_force(int vflag)
         double *ptr = &((*dphis[j]).getVariableReference(DIM_NAMES[d]));
         var_ref_ptrs[d].push_back(ptr);
         e_uniform = false;
-      }
-      catch (Lepton::Exception &) {
+      } catch (Lepton::Exception &) {
         // do nothing
       }
     }
   if (!e_uniform && atom->mu_flag && h < 0) {
-    error->all(FLERR, "Fix {} requires keyword `step' for dipoles in a non-uniform electric field", style);
+    error->all(FLERR, "Fix {} requires keyword `step' for dipoles in a non-uniform electric field",
+               style);
   }
 
   // virial setup
@@ -243,9 +249,7 @@ void FixEfieldLepton::post_force(int vflag)
 
       // put unwrapped coords into Lepton variable refs
       for (size_t d = 0; d < 3; d++) {
-        for (auto & var_ref_ptr : var_ref_ptrs[d]) {
-          *var_ref_ptr = unwrap[d];
-        }
+        for (auto &var_ref_ptr : var_ref_ptrs[d]) { *var_ref_ptr = unwrap[d]; }
       }
 
       // evaluate e-field, used by q and mu
@@ -264,8 +268,8 @@ void FixEfieldLepton::post_force(int vflag)
       }
 
       if (atom->mu_flag) {
-      // dipoles
-        mu_norm = sqrt(mu[i][0]*mu[i][0] + mu[i][1]*mu[i][1] + mu[i][2]*mu[i][2]);
+        // dipoles
+        mu_norm = sqrt(mu[i][0] * mu[i][0] + mu[i][1] * mu[i][1] + mu[i][2] * mu[i][2]);
         if (mu_norm > EPSILON) {
           // torque = mu cross E
           t[i][0] += mue2e * (ez * mu[i][1] - ey * mu[i][2]);
@@ -284,9 +288,7 @@ void FixEfieldLepton::post_force(int vflag)
 
             // one step forwards, two steps back ;)
             for (size_t d = 0; d < 3; d++) {
-              for (auto & var_ref_ptr : var_ref_ptrs[d]) {
-                *var_ref_ptr += dstep[d];
-              }
+              for (auto &var_ref_ptr : var_ref_ptrs[d]) { *var_ref_ptr += dstep[d]; }
             }
 
             exf = -dphi_x.evaluate();
@@ -294,9 +296,7 @@ void FixEfieldLepton::post_force(int vflag)
             ezf = -dphi_z.evaluate();
 
             for (size_t d = 0; d < 3; d++) {
-              for (auto & var_ref_ptr : var_ref_ptrs[d]) {
-                *var_ref_ptr -= 2*dstep[d];
-              }
+              for (auto &var_ref_ptr : var_ref_ptrs[d]) { *var_ref_ptr -= 2 * dstep[d]; }
             }
 
             exb = -dphi_x.evaluate();
diff --git a/src/MEAM/meam_funcs.cpp b/src/MEAM/meam_funcs.cpp
index b08d8380b3..e769802b38 100644
--- a/src/MEAM/meam_funcs.cpp
+++ b/src/MEAM/meam_funcs.cpp
@@ -44,6 +44,7 @@ double MEAM::G_gam(const double gamma, const int ibar, int &errorflag) const
         //         e.g. gsmooth_factor is 99, {:
         //         gsmooth_switchpoint = -0.99
         //         G = 0.01*(-0.99/gamma)**99
+        if (gamma == 0.0) return 0.0; // avoid division by zero. For gamma = 0.0 => G = 1 / inf
         double G = 1 / (gsmooth_factor + 1) * pow((gsmooth_switchpoint / gamma), gsmooth_factor);
         return sqrt(G);
       } else {

From a4cc00041cc06bee939cf155096a53092649fdea Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 17 Jan 2025 05:13:25 -0500
Subject: [PATCH 445/488] add notes about errors and warnings and log output

---
 doc/src/Developer_notes.rst | 139 ++++++++++++++++++++++++++++++++++--
 doc/src/Developer_utils.rst |   3 +
 2 files changed, 135 insertions(+), 7 deletions(-)

diff --git a/doc/src/Developer_notes.rst b/doc/src/Developer_notes.rst
index af26b4b913..a562ee26e4 100644
--- a/doc/src/Developer_notes.rst
+++ b/doc/src/Developer_notes.rst
@@ -7,13 +7,7 @@ typically document what a variable stores, what a small section of
 code does, or what a function does and its input/outputs.  The topics
 on this page are intended to document code functionality at a higher level.
 
-Available topics are:
-
-- `Reading and parsing of text and text files`_
-- `Requesting and accessing neighbor lists`_
-- `Choosing between a custom atom style, fix property/atom, and fix STORE/ATOM`_
-- `Fix contributions to instantaneous energy, virial, and cumulative energy`_
-- `KSpace PPPM FFT grids`_
+.. contents::
 
 ----
 
@@ -218,6 +212,137 @@ command:
 
    neighbor->add_request(this, "delete_atoms", NeighConst::REQ_FULL);
 
+
+Errors, warnings, and informational messages
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+LAMMPS has specialized functionality to handle errors (which should
+terminate LAMMPS), warning messages (which should indicate possible
+problems *without* terminating LAMMPS), and informational text for
+messages about the progress and chosen settings.  We *strongly*
+encourage using these facilities and to *stay away* from using
+``printf()`` or ``fprintf()`` or ``std::cout`` or ``std::cerr`` and
+calling ``MPI_Abort()`` or ``exit()`` directly.  Warnings and
+informational messages should be printed only on MPI rank 0 to avoid
+flooding the output when running in parallel with many MPI processes.
+
+**Errors**
+
+When LAMMPS encounters an error, for example a syntax error in the
+input, then a suitable error message should be printed giving a brief,
+one line remark about the reason and then call either ``Error::all()``
+or ``Error::one()``.  ``Error::all()`` must be called when the failing
+code path is executed by *all* MPI processes and the error condition
+will appear for *all* MPI processes the same.  If desired, each MPI
+process may set a flag to either 0 or 1 and then MPI_Allreduce()
+searching for the maximum can be used to determine if there was an error
+on *any* of the MPI processes and make this information available to
+*all*.  ``Error::one()`` in contrast needs to be called when only one or
+a few MPI processes execute the code path or can have the error
+condition.  ``Error::all()`` is generally the preferred option.
+
+Calling these functions does not abort LAMMPS directly, but rather
+throws either a ``LAMMPSException`` (from ``Error::all()``) or a
+``LAMMPSAbortException`` (from ``Error::one()``).  These exceptions are
+caught by the LAMMPS ``main()`` program and then handled accordingly.
+The reason for this approach is to support applications, especially
+graphical applications like :ref:`LAMMPS-GUI <lammps_gui>`, that are
+linked to the LAMMPS library and have a mechanism to avoid that an error
+in LAMMPS terminates the application. By catching the exceptions, the
+application can delete the failing LAMMPS class instance and create a
+new one to try again.  In a similar fashion, the :doc:`LAMMPS Python
+module <Python_module>` checks for this and then re-throws corresponding
+Python exception, which in turn can be caught by the calling Python
+code.
+
+There are multiple "signatures" that can be called:
+
+- ``Error::all(FLERR, "Error message")``: this will abort LAMMPS with
+  the error message "Error message", followed by the last line of input
+  that was read and processed before the error condition happened.
+
+- ``Error::all(FLERR, Error::NOLASTLINE, "Error message")``: this is the
+  same as before but without the last line of input.  This is preferred
+  for errors that would happen *during* a :doc:`run <run>` or
+  :doc:`minimization <minimize>`, since showing the "run" or "minimize"
+  command would be the last line, but is unrelated to the error.
+
+- ``Error::all(FLERR, idx, "Error message")``: this is for argument
+  parsing where "idx" is the index of the argument for a LAMMPS command
+  that is causing the failure (use -1 for the command itself). The
+  output will then not only be the last input line, but also the command
+  and arguments *after* they have been pre-processed and split into
+  individual arguments and a textual indicator pointing to the specific
+  word that failed.
+
+FLERR is a macro containing the filename and line where the Error class
+is called and that information is appended to the error message.  This
+allows to quickly find the relevant source code causing the error.  For
+all three signatures, the single string "Error message" may be replaced
+with a format string using '{}' placeholders and followed by a variable
+number of arguments, one for each placeholder. This format string and
+the arguments are then handed for formatting to the `{fmt} library
+<https://fmt.dev>`_ (which is bundled with LAMMPS) and thus allow
+processing similar to the "format()" functionality in Python.
+
+For complex errors, that can have multiple causes and which cannot be
+explained in a single line, you can append to the error message, the
+string created by :cpp:func:`utils::errorurl`, which then provides a
+URL pointing to a paragraph of the :doc:`Errors_details` that
+corresponds to the number provided. Example:
+
+.. code-block:: c++
+
+   error->all(FLERR, "Unknown identifier in data file: {}{}", keyword, utils::errorurl(1));
+
+This will output something like this:
+
+.. parsed-literal::
+
+   ERROR: Unknown identifier in data file: Massess
+   For more information see https://docs.lammps.org/err0001 (src/read_data.cpp:1482)
+   Last input line: read_data       data.peptide
+
+Where the URL points to the first paragraph with explanations on
+the :doc:`Errors_details` page in the manual.
+
+**Warnings**
+
+To print warnings, the ``Errors::warning()`` function should be used.
+It also requires the FLERR macros as first argument to easily identify
+the location of the warning in the source code.  Same as with the error
+functions above, the function has two variants: one just taking a single
+string as final argument and a second that uses the `{fmt} library
+<https://fmt.dev>`_ to make it similar to, say, ``fprintf()``.  One
+motivation to use this function is that it will output warnings with
+always the same capitalization of the leading "WARNING" string.  A
+second is that it has a built in rate limiter.  After a given number (by
+default 100), that can be set via the :doc:`thermo_modify command
+<thermo_modify>` no more warnings are printed.  Also, warnings are
+written consistently to both screen and logfile or not, depending on the
+settings for :ref:`screen <screen>` or :doc:`logfile <log>` output.
+
+.. note::
+
+   Unlike ``Error::all()``, the warning function will produce output on
+   *every* MPI process, so it typically would be prefixed with an if
+   statement testing for ``comm->me == 0``, i.e. limiting output to MPI
+   rank 0.
+
+**Informational messages**
+
+Finally, for informational message LAMMPS has the
+:cpp:func:`utils::logmesg() convenience function
+<LAMMPS_NS::utils::logmesg>`.  It also uses the `{fmt} library
+<https://fmt.dev>`_ to support using a format string followed by a
+matching number of arguments.  It will output the resulting formatted
+text to both, the screen and the logfile and will honor the
+corresponding settings about whether this output is active and to which
+file it should be send.  Same as for ``Error::warning()``, it would
+produce output for every MPI process and thus should usually be called
+only on MPI rank 0 to avoid flooding the output when running with many
+parallel processes.
+
 Choosing between a custom atom style, fix property/atom, and fix STORE/ATOM
 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
 
diff --git a/doc/src/Developer_utils.rst b/doc/src/Developer_utils.rst
index b7f62d5364..402ed680f7 100644
--- a/doc/src/Developer_utils.rst
+++ b/doc/src/Developer_utils.rst
@@ -238,6 +238,9 @@ Convenience functions
 .. doxygenfunction:: missing_cmd_args
    :project: progguide
 
+.. doxygenfunction:: point_to_error
+   :project: progguide
+
 .. doxygenfunction:: flush_buffers(LAMMPS *lmp)
    :project: progguide
 

From 7c4649adbf941e63e76cf713da74fb94fbff6eec Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 17 Jan 2025 08:43:46 -0500
Subject: [PATCH 446/488] update TODO list and changelog

---
 tools/lammps-gui/TODO.md                | 3 ---
 tools/lammps-gui/lammps-gui.appdata.xml | 1 +
 2 files changed, 1 insertion(+), 3 deletions(-)

diff --git a/tools/lammps-gui/TODO.md b/tools/lammps-gui/TODO.md
index 17fa4c04ee..b978931f0c 100644
--- a/tools/lammps-gui/TODO.md
+++ b/tools/lammps-gui/TODO.md
@@ -2,7 +2,6 @@ LAMMPS-GUI TODO list:
 
 # Short term goals (v1.x)
 
-- add a preferences option to override light/dark theme setting and add choice for theme
 - implement a timed "Auto-Save" feature that saves after some idle time.  set timeout in Editor preferences.
 - add a "Filter data" checkbox to the "Charts" window to select whether data should be dropped.
 - add a "Charts tab" to the preferences with the following (default) settings:
@@ -16,8 +15,6 @@ LAMMPS-GUI TODO list:
   colors to individual atom types.
 - Support color by property (e.g. scan computes or fixes with per-atom data), define colormaps etc.
 - Add a "Diameters" dialog where diamaters can by specified by atom type
-- figure out how widgets can be resized to fraction of available screen size.
-- figure out stacking order of frames and whether it can be more flexible
 
 - implement indenting regions for (nested) loops?
 - implement data file manager GUI with the following features:
diff --git a/tools/lammps-gui/lammps-gui.appdata.xml b/tools/lammps-gui/lammps-gui.appdata.xml
index c019ab1ce3..64d8892956 100644
--- a/tools/lammps-gui/lammps-gui.appdata.xml
+++ b/tools/lammps-gui/lammps-gui.appdata.xml
@@ -62,6 +62,7 @@
         Make Tutorial wizards more compact
         Include download and compilation of WHAM software from Alan Grossfield
         Add dialog to run WHAM directly from LAMMPS-GUI
+        Add entry to Run menu to restart the LAMMPS instance
         Use mutex to avoid corruption of thermo data
       </description>
     </release>

From 0cb64afc84a6dad8bc9bec03d2909112a3794517 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 17 Jan 2025 09:13:55 -0500
Subject: [PATCH 447/488] explain error message output for users

---
 doc/src/Run_output.rst | 48 ++++++++++++++++++++++++++++++++++++++++++
 1 file changed, 48 insertions(+)

diff --git a/doc/src/Run_output.rst b/doc/src/Run_output.rst
index 2025bf5321..97dfac75d4 100644
--- a/doc/src/Run_output.rst
+++ b/doc/src/Run_output.rst
@@ -178,3 +178,51 @@ with and without the communication and a Gflop rate is computed.  The
 3d rate is with communication; the 1d rate is without (just the 1d
 FFTs).  Thus you can estimate what fraction of your FFT time was spent
 in communication, roughly 75% in the example above.
+
+Error message output
+====================
+
+Depending on the error function arguments when it is called in the
+source code, there will be one to four lines of error output.
+
+A single line
+^^^^^^^^^^^^^
+
+The line starts with "ERROR: ", followed by the error message and
+information about the location in the source where the error function
+was called in parenthesis on the right (here: line 131 of the file
+src/fix_print.cpp). Example:
+
+.. parsed-literal::
+
+   ERROR: Fix print timestep variable nevery returned a bad timestep: 9900 (src/fix_print.cpp:131)
+
+Two lines
+^^^^^^^^^
+
+In addition to the single line output, also the last line of the input
+will be repeated.  If a command is spread over multiple lines in the
+input using the continuation character '&', then the error will print
+the entire concatenated line.  However, there is no further processing
+of that line.  Example:
+
+.. parsed-literal::
+
+   ERROR: Unrecognized fix style 'printf' (src/modify.cpp:924)
+   Last input line: fix        0 all printf v_nevery 'Step: $(step) ${step}'
+
+Four lines
+^^^^^^^^^^
+
+In addition to the two line output, the last command is printed a second
+time, but *after* all variables were substituted and the line separated
+into "words" as they are passed internally to the called command.  This line
+is followed by a line with caret character markers '^' to indicate which
+"word" in the parsed input is causing the failure.  Example:
+
+.. parsed-literal::
+   
+   ERROR: Illegal fix print nevery value -100; must be > 0 (src/fix_print.cpp:41)
+   Last input line: fix        0  all  print ${nevery} 'Step: $(step) ${step}'
+   --> parsed line: fix 0 all print -100 "Step: $(step) ${step}" 
+                                    ^^^^

From 5a45ef6994a50e1f68ba06fb04834da763629281 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 17 Jan 2025 09:13:55 -0500
Subject: [PATCH 448/488] explain error message output for users

---
 doc/src/Run_output.rst | 48 ++++++++++++++++++++++++++++++++++++++++++
 1 file changed, 48 insertions(+)

diff --git a/doc/src/Run_output.rst b/doc/src/Run_output.rst
index 2025bf5321..d79882511a 100644
--- a/doc/src/Run_output.rst
+++ b/doc/src/Run_output.rst
@@ -178,3 +178,51 @@ with and without the communication and a Gflop rate is computed.  The
 3d rate is with communication; the 1d rate is without (just the 1d
 FFTs).  Thus you can estimate what fraction of your FFT time was spent
 in communication, roughly 75% in the example above.
+
+Error message output
+====================
+
+Depending on the error function arguments when it is called in the
+source code, there will be one to four lines of error output.
+
+A single line
+^^^^^^^^^^^^^
+
+The line starts with "ERROR: ", followed by the error message and
+information about the location in the source where the error function
+was called in parenthesis on the right (here: line 131 of the file
+src/fix_print.cpp). Example:
+
+.. parsed-literal::
+
+   ERROR: Fix print timestep variable nevery returned a bad timestep: 9900 (src/fix_print.cpp:131)
+
+Two lines
+^^^^^^^^^
+
+In addition to the single line output, also the last line of the input
+will be repeated.  If a command is spread over multiple lines in the
+input using the continuation character '&', then the error will print
+the entire concatenated line.  However, there is no further processing
+of that line.  Example:
+
+.. parsed-literal::
+
+   ERROR: Unrecognized fix style 'printf' (src/modify.cpp:924)
+   Last input line: fix        0 all printf v_nevery 'Step: $(step) ${step}'
+
+Four lines
+^^^^^^^^^^
+
+In addition to the two line output, the last command is printed a second
+time, but *after* all variables were substituted and the line separated
+into "words" as they are passed internally to the called command.  This line
+is followed by a line with caret character markers '^' to indicate which
+"word" in the parsed input is causing the failure.  Example:
+
+.. parsed-literal::
+
+   ERROR: Illegal fix print nevery value -100; must be > 0 (src/fix_print.cpp:41)
+   Last input line: fix        0  all  print ${nevery} 'Step: $(step) ${step}'
+   --> parsed line: fix 0 all print -100 "Step: $(step) ${step}"
+                                    ^^^^

From b9dbfc6eb23f428f15221126464c1f7657c8efc5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 17 Jan 2025 10:40:34 -0500
Subject: [PATCH 449/488] add support to flag failed arguments for calls to
 expand_args()

---
 src/fix_ave_time.cpp | 41 ++++++++++++++++++-------------
 src/fix_ave_time.h   |  1 +
 src/utils.cpp        | 57 ++++++++++++++++++++++++++++----------------
 src/utils.h          | 27 +++++++++++++--------
 4 files changed, 78 insertions(+), 48 deletions(-)

diff --git a/src/fix_ave_time.cpp b/src/fix_ave_time.cpp
index 72ff8ab6c1..8c7d902b86 100644
--- a/src/fix_ave_time.cpp
+++ b/src/fix_ave_time.cpp
@@ -68,7 +68,7 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
     } else break;
   }
   if (nvalues == 0)
-    error->all(FLERR,"No values from computes, fixes, or variables used in fix ave/time command");
+    error->all(FLERR, 6, "No values from computes, fixes, or variables used in fix ave/time command");
 
   // parse optional keywords
 
@@ -79,7 +79,8 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
 
   int expand = 0;
   char **earg;
-  nvalues = utils::expand_args(FLERR,nvalues,&arg[6],mode,earg,lmp);
+  int *amap;
+  nvalues = utils::expand_args(FLERR,nvalues,&arg[6],mode,earg,lmp,&amap);
   key2col.clear();
 
   if (earg != &arg[6]) expand = 1;
@@ -97,9 +98,10 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
     key2col[arg[i]] = i;
 
     if ((val.which == ArgInfo::NONE) || (val.which == ArgInfo::UNKNOWN) || (argi.get_dim() > 1))
-      error->all(FLERR,"Invalid fix ave/time argument: {}", arg[i]);
+      error->all(FLERR, amap[i]+6,"Invalid fix ave/time argument: {}", arg[i]);
 
     val.argindex = argi.get_index1();
+    val.iarg = amap[i] + 6;
     val.varlen = 0;
     val.offcol = 0;
     val.id = argi.get_name();
@@ -122,9 +124,9 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
   // for fix inputs, check that fix frequency is acceptable
   // set variable_length if any compute is variable length
 
-  if (nevery <= 0) error->all(FLERR,"Illegal fix ave/time nevery value: {}", nevery);
-  if (nrepeat <= 0) error->all(FLERR,"Illegal fix ave/time nrepeat value: {}", nrepeat);
-  if (nfreq <= 0) error->all(FLERR,"Illegal fix ave/time nfreq value: {}", nfreq);
+  if (nevery <= 0) error->all(FLERR, 3, "Illegal fix ave/time nevery value: {}", nevery);
+  if (nrepeat <= 0) error->all(FLERR, 4, "Illegal fix ave/time nrepeat value: {}", nrepeat);
+  if (nfreq <= 0) error->all(FLERR, 5, "Illegal fix ave/time nfreq value: {}", nfreq);
   if (nfreq % nevery || nrepeat*nevery > nfreq)
     error->all(FLERR,"Inconsistent fix ave/time nevery/nrepeat/nfreq values");
   if (ave != RUNNING && overwrite)
@@ -134,25 +136,29 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
 
     if ((val.which == ArgInfo::COMPUTE) && (mode == SCALAR)) {
       val.val.c = modify->get_compute_by_id(val.id);
-      if (!val.val.c) error->all(FLERR,"Compute ID {} for fix ave/time does not exist", val.id);
+      if (!val.val.c)
+        error->all(FLERR, val.iarg, "Compute ID {} for fix ave/time does not exist", val.id);
       if (val.argindex == 0 && (val.val.c->scalar_flag == 0))
-        error->all(FLERR,"Fix ave/time compute {} does not calculate a scalar", val.id);
+        error->all(FLERR, val.iarg, "Fix ave/time compute {} does not calculate a scalar", val.id);
       if (val.argindex && (val.val.c->vector_flag == 0))
-        error->all(FLERR,"Fix ave/time compute {} does not calculate a vector", val.id);
+        error->all(FLERR, val.iarg, "Fix ave/time compute {} does not calculate a vector", val.id);
       if (val.argindex && (val.argindex > val.val.c->size_vector) &&
           (val.val.c->size_vector_variable == 0))
-        error->all(FLERR, "Fix ave/time compute {} vector is accessed out-of-range", val.id);
+        error->all(FLERR, val.iarg, "Fix ave/time compute {} vector is accessed out-of-range",
+                   val.id);
       if (val.argindex && val.val.c->size_vector_variable) val.varlen = 1;
 
     } else if ((val.which == ArgInfo::COMPUTE) && (mode == VECTOR)) {
       val.val.c = modify->get_compute_by_id(val.id);
-      if (!val.val.c) error->all(FLERR,"Compute ID {} for fix ave/time does not exist", val.id);
+      if (!val.val.c)
+        error->all(FLERR, val.iarg, "Compute ID {} for fix ave/time does not exist", val.id);
       if ((val.argindex == 0) && (val.val.c->vector_flag == 0))
-        error->all(FLERR,"Fix ave/time compute {} does not calculate a vector", val.id);
+        error->all(FLERR, val.iarg, "Fix ave/time compute {} does not calculate a vector", val.id);
       if (val.argindex && (val.val.c->array_flag == 0))
-        error->all(FLERR,"Fix ave/time compute {} does not calculate an array", val.id);
+        error->all(FLERR, val.iarg, "Fix ave/time compute {} does not calculate an array", val.id);
       if (val.argindex && (val.argindex > val.val.c->size_array_cols))
-        error->all(FLERR,"Fix ave/time compute {} array is accessed out-of-range", val.id);
+        error->all(FLERR, val.iarg, "Fix ave/time compute {} array is accessed out-of-range",
+                   val.id);
       if ((val.argindex == 0) && (val.val.c->size_vector_variable)) val.varlen = 1;
       if (val.argindex && (val.val.c->size_array_rows_variable)) val.varlen = 1;
 
@@ -1042,7 +1048,7 @@ void FixAveTime::options(int iarg, int narg, char **arg)
         if (strcmp(arg[iarg],"file") == 0) fp = fopen(arg[iarg+1],"w");
         else fp = fopen(arg[iarg+1],"a");
         if (fp == nullptr)
-          error->one(FLERR,"Cannot open fix ave/time file {}: {}",
+          error->one(FLERR, iarg+1, "Cannot open fix ave/time file {}: {}",
                      arg[iarg+1], utils::getsyserror());
       }
       iarg += 2;
@@ -1051,12 +1057,13 @@ void FixAveTime::options(int iarg, int narg, char **arg)
       if (strcmp(arg[iarg+1],"one") == 0) ave = ONE;
       else if (strcmp(arg[iarg+1],"running") == 0) ave = RUNNING;
       else if (strcmp(arg[iarg+1],"window") == 0) ave = WINDOW;
-      else error->all(FLERR,"Unknown fix ave/time ave keyword {}", arg[iarg+1]);
+      else error->all(FLERR, iarg+1, "Unknown fix ave/time ave keyword {}", arg[iarg+1]);
       if (ave == WINDOW) {
         if (iarg+3 > narg) utils::missing_cmd_args(FLERR, "fix ave/time ave window", error);
         nwindow = utils::inumeric(FLERR,arg[iarg+2],false,lmp);
         if (nwindow <= 0)
-          error->all(FLERR,"Illegal fix ave/time ave window argument {}; must be > 0", nwindow);
+          error->all(FLERR, iarg+2, "Illegal fix ave/time ave window argument {}; must be > 0",
+                     nwindow);
       }
       iarg += 2;
       if (ave == WINDOW) iarg++;
diff --git a/src/fix_ave_time.h b/src/fix_ave_time.h
index 5b25a68ab5..5aedc4443d 100644
--- a/src/fix_ave_time.h
+++ b/src/fix_ave_time.h
@@ -43,6 +43,7 @@ class FixAveTime : public Fix {
   struct value_t {
     int which;       // type of data: COMPUTE, FIX, VARIABLE
     int argindex;    // 1-based index if data is vector, else 0
+    int iarg;        // argument index in original argument list
     int varlen;      // 1 if value is from variable-length compute
     int offcol;
     std::string id;         // compute/fix/variable ID
diff --git a/src/utils.cpp b/src/utils.cpp
index 4cb87d0131..90d165202a 100644
--- a/src/utils.cpp
+++ b/src/utils.cpp
@@ -136,7 +136,7 @@ std::string utils::point_to_error(Input *input, int failed)
 {
   if (input) {
     std::string cmdline = "--> parsed line: ";
-    int indicator = cmdline.size(); // error indicator points to command by default
+    int indicator = cmdline.size();    // error indicator points to command by default
     cmdline += input->command;
     cmdline += ' ';
 
@@ -156,7 +156,8 @@ std::string utils::point_to_error(Input *input, int failed)
           cmdline += inputarg;
           cmdline += '"';
         }
-      } else cmdline += inputarg;
+      } else
+        cmdline += inputarg;
       cmdline += ' ';
     }
     // construct and append error indicator line
@@ -165,7 +166,8 @@ std::string utils::point_to_error(Input *input, int failed)
     cmdline += std::string(strlen(input->arg[failed]), '^');
     cmdline += '\n';
     return cmdline;
-  } else return std::string("(Failed command line text not available)");
+  } else
+    return std::string("(Failed command line text not available)");
 }
 
 /* specialization for the case of just a single string argument */
@@ -682,14 +684,14 @@ tagint utils::tnumeric(const char *file, int line, const char *str, bool do_abor
 // clang-format off
 template <typename TYPE>
 void utils::bounds(const char *file, int line, const std::string &str,
-                   bigint nmin, bigint nmax, TYPE &nlo, TYPE &nhi, Error *error)
+                   bigint nmin, bigint nmax, TYPE &nlo, TYPE &nhi, Error *error, int failed)
 {
   nlo = nhi = -1;
 
   // check for illegal characters
   size_t found = str.find_first_not_of("*-0123456789");
   if (found != std::string::npos) {
-    if (error) error->all(file, line, "Invalid range string: {}", str);
+    if (error) error->all(file, line, failed, "Invalid range string: {}", str);
     return;
   }
 
@@ -712,23 +714,23 @@ void utils::bounds(const char *file, int line, const std::string &str,
 
   if (error) {
     if ((nlo <= 0) || (nhi <= 0))
-      error->all(file, line, "Invalid range string: {}", str);
+      error->all(file, line, failed, "Invalid range string: {}", str);
 
     if (nlo < nmin)
-      error->all(file, line, "Numeric index {} is out of bounds ({}-{})", nlo, nmin, nmax);
+      error->all(file, line, failed, "Numeric index {} is out of bounds ({}-{})", nlo, nmin, nmax);
     else if (nhi > nmax)
-      error->all(file, line, "Numeric index {} is out of bounds ({}-{})", nhi, nmin, nmax);
+      error->all(file, line, failed, "Numeric index {} is out of bounds ({}-{})", nhi, nmin, nmax);
     else if (nlo > nhi)
-      error->all(file, line, "Numeric index {} is out of bounds ({}-{})", nlo, nmin, nhi);
+      error->all(file, line, failed, "Numeric index {} is out of bounds ({}-{})", nlo, nmin, nhi);
   }
 }
 
 template void utils::bounds<>(const char *, int, const std::string &,
-                              bigint, bigint, int &, int &, Error *);
+                              bigint, bigint, int &, int &, Error *, int);
 template void utils::bounds<>(const char *, int, const std::string &,
-                              bigint, bigint, long &, long &, Error *);
+                              bigint, bigint, long &, long &, Error *, int);
 template void utils::bounds<>(const char *, int, const std::string &,
-                              bigint, bigint, long long &, long long &, Error *);
+                              bigint, bigint, long long &, long long &, Error *, int);
 
 // clang-format on
 /* ----------------------------------------------------------------------
@@ -768,7 +770,7 @@ template void utils::bounds_typelabel<>(const char *, int, const std::string &,
 ------------------------------------------------------------------------- */
 
 int utils::expand_args(const char *file, int line, int narg, char **arg, int mode, char **&earg,
-                       LAMMPS *lmp)
+                       LAMMPS *lmp, int **argmap)
 {
   int iarg;
 
@@ -783,10 +785,16 @@ int utils::expand_args(const char *file, int line, int narg, char **arg, int mod
     return narg;
   }
 
+  // determine argument offset
+  int ioffset = 0;
+  for (int i = 0; i < lmp->input->narg; ++i)
+    if (lmp->input->arg[i] == arg[0]) ioffset = i;
+
   // maxarg should always end up equal to newarg, so caller can free earg
 
   int maxarg = narg - iarg;
-  earg = (char **) lmp->memory->smalloc(maxarg * sizeof(char *), "input:earg");
+  earg = (char **) lmp->memory->smalloc(maxarg * sizeof(char *), "expand_args:earg");
+  int *amap = (int *) lmp->memory->smalloc(maxarg * sizeof(int), "expand_args:amap");
 
   int newarg = 0, expandflag, nlo, nhi, nmax;
   std::string id, wc, tail;
@@ -849,16 +857,18 @@ int utils::expand_args(const char *file, int line, int narg, char **arg, int mod
       // expand wild card string to nlo/nhi numbers
 
       if (expandflag) {
-        utils::bounds(file, line, wc, 1, nmax, nlo, nhi, lmp->error);
+        utils::bounds(file, line, wc, 1, nmax, nlo, nhi, lmp->error, iarg + ioffset);
 
         if (newarg + nhi - nlo + 1 > maxarg) {
           maxarg += nhi - nlo + 1;
-          earg = (char **) lmp->memory->srealloc(earg, maxarg * sizeof(char *), "input:earg");
+          earg = (char **) lmp->memory->srealloc(earg, maxarg * sizeof(char *), "expand_args:earg");
+          amap = (int *) lmp->memory->srealloc(amap, maxarg * sizeof(char *), "expand_args:amap");
         }
 
         for (int index = nlo; index <= nhi; index++) {
           earg[newarg] =
               utils::strdup(fmt::format("{}:{}:{}[{}]{}", gridid[0], gridid[1], id, index, tail));
+          amap[newarg] = iarg;
           newarg++;
         }
       }
@@ -936,7 +946,7 @@ int utils::expand_args(const char *file, int line, int narg, char **arg, int mod
 
         if (index >= 0) {
           if (mode == 0 && lmp->input->variable->vectorstyle(index)) {
-            utils::bounds(file, line, wc, 1, MAXSMALLINT, nlo, nhi, lmp->error);
+            utils::bounds(file, line, wc, 1, MAXSMALLINT, nlo, nhi, lmp->error, iarg + ioffset);
             if (nhi < MAXSMALLINT) {
               nmax = nhi;
               expandflag = 1;
@@ -968,11 +978,12 @@ int utils::expand_args(const char *file, int line, int narg, char **arg, int mod
 
         // expand wild card string to nlo/nhi numbers
 
-        utils::bounds(file, line, wc, 1, nmax, nlo, nhi, lmp->error);
+        utils::bounds(file, line, wc, 1, nmax, nlo, nhi, lmp->error, iarg + ioffset);
 
         if (newarg + nhi - nlo + 1 > maxarg) {
           maxarg += nhi - nlo + 1;
-          earg = (char **) lmp->memory->srealloc(earg, maxarg * sizeof(char *), "input:earg");
+          earg = (char **) lmp->memory->srealloc(earg, maxarg * sizeof(char *), "expand_args:earg");
+          amap = (int *) lmp->memory->srealloc(amap, maxarg * sizeof(char *), "expand_args:amap");
         }
 
         for (int index = nlo; index <= nhi; index++) {
@@ -980,6 +991,7 @@ int utils::expand_args(const char *file, int line, int narg, char **arg, int mod
             earg[newarg] = utils::strdup(fmt::format("{}2_{}[{}]{}", word[0], id, index, tail));
           else
             earg[newarg] = utils::strdup(fmt::format("{}_{}[{}]{}", word[0], id, index, tail));
+          amap[newarg] = iarg;
           newarg++;
         }
       }
@@ -990,14 +1002,17 @@ int utils::expand_args(const char *file, int line, int narg, char **arg, int mod
     if (!expandflag) {
       if (newarg == maxarg) {
         maxarg++;
-        earg = (char **) lmp->memory->srealloc(earg, maxarg * sizeof(char *), "input:earg");
+        earg = (char **) lmp->memory->srealloc(earg, maxarg * sizeof(char *), "expand_args:earg");
+        amap = (int *) lmp->memory->srealloc(amap, maxarg * sizeof(char *), "expand_args:amap");
       }
       earg[newarg] = utils::strdup(word);
+      amap[newarg] = iarg;
       newarg++;
     }
   }
 
-  // printf("NEWARG %d\n",newarg); for (int i = 0; i < newarg; i++) printf("  arg %d: %s\n",i,earg[i]);
+  if (argmap && *argmap) *argmap = amap;
+  // fprintf(stderr, "NEWARG %d\n",newarg); for (int i = 0; i < newarg; i++) printf("  arg %d: %s %d\n",i,earg[i], amap ? amap[i] : -1);
   return newarg;
 }
 
diff --git a/src/utils.h b/src/utils.h
index 63f0643616..1854c07cf5 100644
--- a/src/utils.h
+++ b/src/utils.h
@@ -336,11 +336,12 @@ namespace utils {
    * \param nmax     largest allowed upper bound
    * \param nlo      lower bound
    * \param nhi      upper bound
-   * \param error    pointer to Error class for out-of-bounds messages */
+   * \param error    pointer to Error class for out-of-bounds messages
+   * \param failed   argument index with failed expansion (optional) */
 
   template <typename TYPE>
   void bounds(const char *file, int line, const std::string &str, bigint nmin, bigint nmax,
-              TYPE &nlo, TYPE &nhi, Error *error);
+              TYPE &nlo, TYPE &nhi, Error *error, int failed = -2); // -2 = Error::NOPOINTER
 
   /*! Same as utils::bounds(), but string may be a typelabel
    *
@@ -386,17 +387,23 @@ This functions adds the following case to :cpp:func:`utils::bounds() <LAMMPS_NS:
    *  caller. Otherwise arg and earg will point to the same address
    *  and no explicit de-allocation is needed by the caller.
    *
-   * \param file  name of source file for error message
-   * \param line  line number in source file for error message
-   * \param narg  number of arguments in current list
-   * \param arg   argument list, possibly containing wildcards
-   * \param mode  select between global vectors(=0) and arrays (=1)
-   * \param earg  new argument list with wildcards expanded
-   * \param lmp   pointer to top-level LAMMPS class instance
+   *  The *argmap* pointer may be used to return an array of integers
+   *  mapping the arguments after the expansion to their original index.
+   *  If this pointer is NULL (the default) than this map is not created.
+   *  Otherwise, it must be deallocated by the calling code.
+   *
+   * \param file    name of source file for error message
+   * \param line    line number in source file for error message
+   * \param narg    number of arguments in current list
+   * \param arg     argument list, possibly containing wildcards
+   * \param mode    select between global vectors(=0) and arrays (=1)
+   * \param earg    new argument list with wildcards expanded
+   * \param lmp     pointer to top-level LAMMPS class instance
+   * \param argmap  pointer integer list mapping the expanded indices to the input (optional)
    * \return      number of arguments in expanded list */
 
   int expand_args(const char *file, int line, int narg, char **arg, int mode, char **&earg,
-                  LAMMPS *lmp);
+                  LAMMPS *lmp, int **argmap = nullptr);
 
   /*! Expand type label string into its equivalent numeric type
    *

From 90416b63fc12d81e11201fc17141995adfff0f21 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 17 Jan 2025 13:14:51 -0500
Subject: [PATCH 450/488] move misplaced break statement

---
 src/EXTRA-PAIR/pair_dispersion_d3.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/EXTRA-PAIR/pair_dispersion_d3.cpp b/src/EXTRA-PAIR/pair_dispersion_d3.cpp
index 1c2c075b35..ed48d88c07 100644
--- a/src/EXTRA-PAIR/pair_dispersion_d3.cpp
+++ b/src/EXTRA-PAIR/pair_dispersion_d3.cpp
@@ -1133,8 +1133,8 @@ void PairDispersionD3::set_funcpar(std::string &functional_name)
           a1 = 0.3065;
           s8 = 0.9147;
           a2 = 5.0570;
-          break;
           s6 = 0.64;
+          break;
         case 17:
           a1 = 0.0000;
           s8 = 0.2130;

From 9b443c9a4dc8846ff1cc255abee19909800343cb Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 17 Jan 2025 14:06:30 -0500
Subject: [PATCH 451/488] add utility function to compare two string while
 ignoring whitespace

---
 doc/src/Developer_utils.rst   |  3 +++
 src/utils.cpp                 | 23 +++++++++++++++++++++++
 src/utils.h                   |  8 ++++++++
 unittest/utils/test_utils.cpp | 16 ++++++++++++++++
 4 files changed, 50 insertions(+)

diff --git a/doc/src/Developer_utils.rst b/doc/src/Developer_utils.rst
index 402ed680f7..2f9dce86d4 100644
--- a/doc/src/Developer_utils.rst
+++ b/doc/src/Developer_utils.rst
@@ -166,6 +166,9 @@ and parsing files or arguments.
 .. doxygenfunction:: split_lines
    :project: progguide
 
+.. doxygenfunction:: strsame
+   :project: progguide
+
 .. doxygenfunction:: strmatch
    :project: progguide
 
diff --git a/src/utils.cpp b/src/utils.cpp
index 90d165202a..b72a9f1be3 100644
--- a/src/utils.cpp
+++ b/src/utils.cpp
@@ -111,6 +111,29 @@ bool utils::strmatch(const std::string &text, const std::string &pattern)
   return (pos >= 0);
 }
 
+bool utils::strsame(const std::string &text1, const std::string &text2)
+{
+  const char *ptr1 = text1.c_str();
+  const char *ptr2 = text2.c_str();
+
+  while (*ptr1 && *ptr2) {
+
+    // ignore whitespace
+    while (*ptr1 && isblank(*ptr1)) ++ptr1;
+    while (*ptr2 && isblank(*ptr2)) ++ptr2;
+
+    // strings differ
+    if (*ptr1 != *ptr2) return false;
+
+    // reached end of both strings
+    if (!*ptr1 && !*ptr2) return true;
+
+    ++ptr1;
+    ++ptr2;
+  }
+  return true;
+}
+
 /** This function is a companion function to utils::strmatch(). Arguments
  *  and logic is the same, but instead of a boolean, it returns the
  *  sub-string that matches the regex pattern.  There can be only one match.
diff --git a/src/utils.h b/src/utils.h
index 1854c07cf5..1d1ce27de5 100644
--- a/src/utils.h
+++ b/src/utils.h
@@ -41,6 +41,14 @@ namespace utils {
 
   bool strmatch(const std::string &text, const std::string &pattern);
 
+  /*! Compare two string while ignoring whitespace
+   *
+   *  \param text1 the first text to be compared
+   *  \param text2 the second text to be compared
+   *  \return true if the non-whitespace part of the two strings matches, false if not */
+
+  bool strsame(const std::string &text1, const std::string &text2);
+
   /*! Find sub-string that matches a simplified regex pattern
    *
    *  \param text the text to be matched against the pattern
diff --git a/unittest/utils/test_utils.cpp b/unittest/utils/test_utils.cpp
index 510fcb0198..2a46de43f7 100644
--- a/unittest/utils/test_utils.cpp
+++ b/unittest/utils/test_utils.cpp
@@ -46,6 +46,22 @@ TEST(Utils, strdup)
     delete[] copy2;
 }
 
+TEST(Utils, strsame)
+{
+    std::string text1("some_text");
+    std::string text2("some_text");
+    ASSERT_TRUE(utils::strsame(text1,text2));
+    text1 = " some   _\ttext\n ";
+    ASSERT_TRUE(utils::strsame(text1,text2));
+    text2 = "  some _  text\n    ";
+    ASSERT_TRUE(utils::strsame(text1,text2));
+
+    text2 = "some_other_text";
+    ASSERT_FALSE(utils::strsame(text1,text2));
+    text2 = " some other_text";
+    ASSERT_FALSE(utils::strsame(text1,text2));
+}
+
 TEST(Utils, trim)
 {
     auto trimmed = utils::trim("\t some text");

From e350f28e26a99785a8fdbf8ec3976f9f08c06d7c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 17 Jan 2025 18:06:31 -0500
Subject: [PATCH 452/488] refactor how error output is created and only print
 input and parsed line if they differ in text

---
 src/error.cpp        | 29 +++-------------
 src/fix_ave_time.cpp |  2 +-
 src/input.h          |  1 +
 src/utils.cpp        | 82 +++++++++++++++++++++++++++++---------------
 src/utils.h          |  4 +--
 5 files changed, 63 insertions(+), 55 deletions(-)

diff --git a/src/error.cpp b/src/error.cpp
index d03e5453e9..6dbd0a20b3 100644
--- a/src/error.cpp
+++ b/src/error.cpp
@@ -121,16 +121,9 @@ void Error::all(const std::string &file, int line, int failed, const std::string
   std::string lastcmd = "(unknown)";
   std::string mesg = "ERROR: " + str + fmt::format(" ({}:{})\n",  truncpath(file), line);
 
-  if (input && input->line) lastcmd = input->line;
+  // add text about the input following the error message
 
-  if (failed > NOLASTLINE) {
-    try {
-      mesg += fmt::format("Last input line: {}\n", lastcmd);
-      if (failed > NOPOINTER) mesg += utils::point_to_error(input, failed);
-    } catch (fmt::format_error &) {
-      ; // do nothing
-    }
-  }
+  if (failed > NOLASTLINE) mesg += utils::point_to_error(input, failed);
   if (comm->me == 0) utils::logmesg(lmp,mesg);
 
   // allow commands if an exception was caught in a run
@@ -153,23 +146,11 @@ void Error::all(const std::string &file, int line, int failed, const std::string
 
 void Error::one(const std::string &file, int line, int failed, const std::string &str)
 {
-  int me;
   std::string lastcmd = "(unknown)";
-  MPI_Comm_rank(world,&me);
 
-  if (input && input->line) lastcmd = input->line;
-  std::string mesg;
-  try {
-    if (failed == NOLASTLINE) {
-      mesg = fmt::format("ERROR on proc {}: {} ({}:{})\n", me, str, truncpath(file), line);
-    } else {
-      mesg = fmt::format("ERROR on proc {}: {} ({}:{})\nLast input line: {}\n",
-                         me, str, truncpath(file), line, lastcmd);
-    }
-    if (failed > NOPOINTER) mesg += utils::point_to_error(input, failed);
-  } catch (fmt::format_error &) {
-    ; // do nothing
-  }
+  std::string mesg = fmt::format("ERROR on proc {}: {} ({}:{})\n", comm->me, str,
+                                 truncpath(file), line);
+  if (failed > NOPOINTER) mesg += utils::point_to_error(input, failed);
   utils::logmesg(lmp,mesg);
 
   if (universe->nworlds > 1)
diff --git a/src/fix_ave_time.cpp b/src/fix_ave_time.cpp
index 8c7d902b86..7efb8cc8a6 100644
--- a/src/fix_ave_time.cpp
+++ b/src/fix_ave_time.cpp
@@ -1075,7 +1075,7 @@ void FixAveTime::options(int iarg, int narg, char **arg)
       if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix ave/time mode", error);
       if (strcmp(arg[iarg+1],"scalar") == 0) mode = SCALAR;
       else if (strcmp(arg[iarg+1],"vector") == 0) mode = VECTOR;
-      else error->all(FLERR,"Unknown fix ave/time mode {}", arg[iarg+1]);
+      else error->all(FLERR,iarg+1,"Unknown fix ave/time mode {}", arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg],"off") == 0) {
       if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix ave/time off", error);
diff --git a/src/input.h b/src/input.h
index e71ee22174..728c224835 100644
--- a/src/input.h
+++ b/src/input.h
@@ -26,6 +26,7 @@ class Input : protected Pointers {
   friend class Error;
   friend class Deprecated;
   friend class SimpleCommandsTest_Echo_Test;
+  friend std::string utils::point_to_error(Input *input, int failed);
 
  public:
   char *command;               // ptr to current command
diff --git a/src/utils.cpp b/src/utils.cpp
index b72a9f1be3..4f1a0cb3fa 100644
--- a/src/utils.cpp
+++ b/src/utils.cpp
@@ -158,39 +158,65 @@ void utils::missing_cmd_args(const std::string &file, int line, const std::strin
 std::string utils::point_to_error(Input *input, int failed)
 {
   if (input) {
-    std::string cmdline = "--> parsed line: ";
-    int indicator = cmdline.size();    // error indicator points to command by default
-    cmdline += input->command;
-    cmdline += ' ';
+    std::string lastline = input->line;
+    std::string lastargs = input->command;
+    std::string cmdline = "Last input line: ";
 
-    // assemble pre-processed command line and update error indicator position, if needed.
-    for (int i = 0; i < input->narg; ++i) {
-      std::string inputarg = input->arg[i];
-      if (i == failed) indicator = cmdline.size();
+    // extended output
+    if (failed > Error::NOPOINTER) {
 
-      // argument contains whitespace. add quotes. check which type of quotes, too
-      if (inputarg.find_first_of(" \t\n") != std::string::npos) {
-        if (inputarg.find_first_of('"') != std::string::npos) {
-          cmdline += "'";
-          cmdline += inputarg;
-          cmdline += "'";
-        } else {
-          cmdline += '"';
-          cmdline += inputarg;
-          cmdline += '"';
-        }
-      } else
-        cmdline += inputarg;
-      cmdline += ' ';
+      // indicator points to command by default
+      int indicator = 0;
+      int quoted = 0;
+      lastargs += ' ';
+
+      // assemble pre-processed command line and update error indicator position, if needed.
+      for (int i = 0; i < input->narg; ++i) {
+        std::string inputarg = input->arg[i];
+        if (i == failed) indicator = lastargs.size();
+
+        // argument contains whitespace. add quotes. check which type of quotes, too
+        if (inputarg.find_first_of(" \t\n") != std::string::npos) {
+          if (i == failed) quoted = 2;
+          if (inputarg.find_first_of('"') != std::string::npos) {
+            lastargs += "'";
+            lastargs += inputarg;
+            lastargs += "'";
+          } else {
+            lastargs += '"';
+            lastargs += inputarg;
+            lastargs += '"';
+          }
+        } else
+          lastargs += inputarg;
+        lastargs += ' ';
+      }
+
+      indicator += cmdline.size();
+      // the string is unchanged by substitution (ignoring whitespace), print output only once
+      if (utils::strsame(lastline, lastargs)) {
+        cmdline += lastargs;
+      } else {
+        cmdline += lastline;
+        cmdline += '\n';
+        // must have the same number of chars as "Last input line: " used in the previous line
+        cmdline += "--> parsed line: ";
+        cmdline += lastargs;
+      }
+
+      // construct and append error indicator line
+      cmdline += '\n';
+      cmdline += std::string(indicator, ' ');
+      cmdline += std::string(strlen(input->arg[failed]) + quoted, '^');
+      cmdline += '\n';
+
+    } else {
+      cmdline += input->line;
+      cmdline += '\n';
     }
-    // construct and append error indicator line
-    cmdline += '\n';
-    cmdline += std::string(indicator, ' ');
-    cmdline += std::string(strlen(input->arg[failed]), '^');
-    cmdline += '\n';
     return cmdline;
   } else
-    return std::string("(Failed command line text not available)");
+    return std::string("(Failed input line text not available)");
 }
 
 /* specialization for the case of just a single string argument */
diff --git a/src/utils.h b/src/utils.h
index 1d1ce27de5..598ff56eb3 100644
--- a/src/utils.h
+++ b/src/utils.h
@@ -68,7 +68,7 @@ namespace utils {
 
   void missing_cmd_args(const std::string &file, int line, const std::string &cmd, Error *error);
 
-  /*! Create string with last command after pre-processing and pointing to arg with error
+  /*! Create string with last command and optionally pointing to arg with error
    *
    * This function is a helper function for error messages.  It creates
    *
@@ -349,7 +349,7 @@ namespace utils {
 
   template <typename TYPE>
   void bounds(const char *file, int line, const std::string &str, bigint nmin, bigint nmax,
-              TYPE &nlo, TYPE &nhi, Error *error, int failed = -2); // -2 = Error::NOPOINTER
+              TYPE &nlo, TYPE &nhi, Error *error, int failed = -2);    // -2 = Error::NOPOINTER
 
   /*! Same as utils::bounds(), but string may be a typelabel
    *

From e38c13a76435bfccf274636c144634b33211c29f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 17 Jan 2025 22:59:44 -0500
Subject: [PATCH 453/488] add strcompress function and use it for error output

---
 doc/src/Developer_utils.rst   |  3 +++
 src/utils.cpp                 | 32 +++++++++++++++++++++++++++---
 src/utils.h                   | 15 ++++++++++----
 unittest/utils/test_utils.cpp | 37 ++++++++++++++++++++++++++++++-----
 4 files changed, 75 insertions(+), 12 deletions(-)

diff --git a/doc/src/Developer_utils.rst b/doc/src/Developer_utils.rst
index 2f9dce86d4..86a536f0cd 100644
--- a/doc/src/Developer_utils.rst
+++ b/doc/src/Developer_utils.rst
@@ -133,6 +133,9 @@ and parsing files or arguments.
 .. doxygenfunction:: trim_comment
    :project: progguide
 
+.. doxygenfunction:: strcompress
+   :project: progguide
+
 .. doxygenfunction:: strip_style_suffix
    :project: progguide
 
diff --git a/src/utils.cpp b/src/utils.cpp
index 4f1a0cb3fa..71a662a7e9 100644
--- a/src/utils.cpp
+++ b/src/utils.cpp
@@ -119,8 +119,8 @@ bool utils::strsame(const std::string &text1, const std::string &text2)
   while (*ptr1 && *ptr2) {
 
     // ignore whitespace
-    while (*ptr1 && isblank(*ptr1)) ++ptr1;
-    while (*ptr2 && isblank(*ptr2)) ++ptr2;
+    while (*ptr1 && isspace(*ptr1)) ++ptr1;
+    while (*ptr2 && isspace(*ptr2)) ++ptr2;
 
     // strings differ
     if (*ptr1 != *ptr2) return false;
@@ -134,6 +134,32 @@ bool utils::strsame(const std::string &text1, const std::string &text2)
   return true;
 }
 
+std::string utils::strcompress(const std::string &text)
+{
+  const char *ptr = text.c_str();
+  std::string output;
+
+  // remove leading whitespace
+  while (*ptr && isspace(*ptr)) ++ptr;
+
+  while (*ptr) {
+    // copy non-blank characters
+    while (*ptr && !isspace(*ptr)) output += *ptr++;
+
+    if (!*ptr) break;
+
+    // add one blank only
+    if (isspace(*ptr)) output += ' ';
+
+    // skip additional blanks
+    while (*ptr && isspace(*ptr)) ++ptr;
+  }
+
+  // remove trailing blank
+  if (output.back() == ' ') output.erase(output.size() - 1, 1);
+  return output;
+}
+
 /** This function is a companion function to utils::strmatch(). Arguments
  *  and logic is the same, but instead of a boolean, it returns the
  *  sub-string that matches the regex pattern.  There can be only one match.
@@ -158,7 +184,7 @@ void utils::missing_cmd_args(const std::string &file, int line, const std::strin
 std::string utils::point_to_error(Input *input, int failed)
 {
   if (input) {
-    std::string lastline = input->line;
+    std::string lastline = utils::strcompress(input->line);
     std::string lastargs = input->command;
     std::string cmdline = "Last input line: ";
 
diff --git a/src/utils.h b/src/utils.h
index 598ff56eb3..21300c4943 100644
--- a/src/utils.h
+++ b/src/utils.h
@@ -35,20 +35,27 @@ namespace utils {
 
   /*! Match text against a simplified regex pattern
    *
-   *  \param text the text to be matched against the pattern
-   *  \param pattern the search pattern, which may contain regexp markers
+   *  \param  text     the text to be matched against the pattern
+   *  \param  pattern  the search pattern, which may contain regexp markers
    *  \return true if the pattern matches, false if not */
 
   bool strmatch(const std::string &text, const std::string &pattern);
 
   /*! Compare two string while ignoring whitespace
    *
-   *  \param text1 the first text to be compared
-   *  \param text2 the second text to be compared
+   *  \param  text1   the first text to be compared
+   *  \param  text2   the second text to be compared
    *  \return true if the non-whitespace part of the two strings matches, false if not */
 
   bool strsame(const std::string &text1, const std::string &text2);
 
+  /*! Compress whitespace in a string
+   *
+   *  \param  text  the text to be compressed
+   *  \return string with whitespace compressed to single blanks */
+
+  std::string strcompress(const std::string &text);
+
   /*! Find sub-string that matches a simplified regex pattern
    *
    *  \param text the text to be matched against the pattern
diff --git a/unittest/utils/test_utils.cpp b/unittest/utils/test_utils.cpp
index 2a46de43f7..cb6fb9c05b 100644
--- a/unittest/utils/test_utils.cpp
+++ b/unittest/utils/test_utils.cpp
@@ -50,16 +50,43 @@ TEST(Utils, strsame)
 {
     std::string text1("some_text");
     std::string text2("some_text");
-    ASSERT_TRUE(utils::strsame(text1,text2));
+    ASSERT_TRUE(utils::strsame(text1, text2));
     text1 = " some   _\ttext\n ";
-    ASSERT_TRUE(utils::strsame(text1,text2));
+    ASSERT_TRUE(utils::strsame(text1, text2));
     text2 = "  some _  text\n    ";
-    ASSERT_TRUE(utils::strsame(text1,text2));
+    ASSERT_TRUE(utils::strsame(text1, text2));
 
     text2 = "some_other_text";
-    ASSERT_FALSE(utils::strsame(text1,text2));
+    ASSERT_FALSE(utils::strsame(text1, text2));
     text2 = " some other_text";
-    ASSERT_FALSE(utils::strsame(text1,text2));
+    ASSERT_FALSE(utils::strsame(text1, text2));
+}
+
+TEST(Utils, strcompress)
+{
+    auto compressed = utils::strcompress("\t some   text   ");
+    ASSERT_THAT(compressed, StrEq("some text"));
+
+    compressed = utils::strcompress("some \ntext");
+    ASSERT_THAT(compressed, StrEq("some text"));
+
+    compressed = utils::strcompress("sometext");
+    ASSERT_THAT(compressed, StrEq("sometext"));
+
+    compressed = utils::strcompress("some   text \r\n");
+    ASSERT_THAT(compressed, StrEq("some text"));
+
+    compressed = utils::strcompress("some other  text \r\n");
+    ASSERT_THAT(compressed, StrEq("some other text"));
+
+    compressed = utils::strcompress("\v some	 text \f");
+    ASSERT_THAT(compressed, StrEq("some text"));
+
+    compressed = utils::strcompress("   some\t text    ");
+    ASSERT_THAT(compressed, StrEq("some text"));
+
+    compressed = utils::strcompress("  \t\n   ");
+    ASSERT_THAT(compressed, StrEq(""));
 }
 
 TEST(Utils, trim)

From efd5165707d37479c42cb7e2e87130c0662f32e3 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 17 Jan 2025 23:27:36 -0500
Subject: [PATCH 454/488] avoid segfaults if there was no input processing

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

diff --git a/src/utils.cpp b/src/utils.cpp
index 71a662a7e9..0007b11e9c 100644
--- a/src/utils.cpp
+++ b/src/utils.cpp
@@ -183,7 +183,7 @@ void utils::missing_cmd_args(const std::string &file, int line, const std::strin
 
 std::string utils::point_to_error(Input *input, int failed)
 {
-  if (input) {
+  if (input && input->line && input->command) {
     std::string lastline = utils::strcompress(input->line);
     std::string lastargs = input->command;
     std::string cmdline = "Last input line: ";
@@ -237,12 +237,12 @@ std::string utils::point_to_error(Input *input, int failed)
       cmdline += '\n';
 
     } else {
-      cmdline += input->line;
+      cmdline += lastline;
       cmdline += '\n';
     }
     return cmdline;
   } else
-    return std::string("(Failed input line text not available)");
+    return std::string("");
 }
 
 /* specialization for the case of just a single string argument */

From 7ffe04ca9208af95ca0213fbce378a3048e1a715 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 18 Jan 2025 09:08:08 -0500
Subject: [PATCH 455/488] discuss that only turning off bonds can lead to "bond
 atom missing" errors

also make notes and this warning stand out more by using adminition boxes
---
 doc/src/delete_bonds.rst | 41 ++++++++++++++++++++++++++++------------
 1 file changed, 29 insertions(+), 12 deletions(-)

diff --git a/doc/src/delete_bonds.rst b/doc/src/delete_bonds.rst
index e03c4b3ac7..e6825ded33 100644
--- a/doc/src/delete_bonds.rst
+++ b/doc/src/delete_bonds.rst
@@ -62,6 +62,18 @@ For all styles, by default, an interaction is only turned off (or on)
 if all the atoms involved are in the specified group.  See the *any*
 keyword to change the behavior.
 
+.. admonition:: Possible errors caused by using *delete_bonds*
+   :class: warning
+
+   Since this command by default only *turns off* bonded interactions,
+   their definitions are still present and subject to the limitations
+   due to LAMMPS' domain decomposition based parallelization.  That is,
+   when a bond is turned off, the two constituent atoms may move apart
+   and may reach a distance where they can lead to a "bond atoms missing"
+   error and crash the simulation.  Adding the *remove* keyword (see
+   below) is required to fully remove those interactions and prevent
+   the error.
+
 Several of the styles (\ *atom*, *bond*, *angle*, *dihedral*, *improper*\ )
 take a *type* as an argument.  The specified *type* can be a
 :doc:`type label <Howto_type_labels>`.  Otherwise, the type should be an
@@ -98,15 +110,18 @@ of all interactions in the specified group is simply reported.  This
 is useful for diagnostic purposes if bonds have been turned off by a
 bond-breaking potential during a previous run.
 
-The default behavior of the delete_bonds command is to turn off
-interactions by toggling their type to a negative value, but not to
-permanently remove the interaction.  For example, a bond_type of 2 is set to
-:math:`-2.`  The neighbor list creation routines will not include such an
-interaction in their interaction lists.  The default is also to not
-alter the list of 1--2, 1--3, or 1--4 neighbors computed by the
-:doc:`special_bonds <special_bonds>` command and used to weight pairwise
-force and energy calculations.  This means that pairwise computations
-will proceed as if the bond (or angle, etc.) were still turned on.
+.. admonition:: Impact on special_bonds processing and exclusions
+   :class: note
+
+   The default behavior of the delete_bonds command is to turn off
+   interactions by toggling their type to a negative value, but not to
+   permanently remove the interaction.  For example, a bond_type of 2 is set to
+   :math:`-2.`  The neighbor list creation routines will not include such an
+   interaction in their interaction lists.  The default is also to not
+   alter the list of 1--2, 1--3, or 1--4 neighbors computed by the
+   :doc:`special_bonds <special_bonds>` command and used to weight pairwise
+   force and energy calculations.  This means that pairwise computations
+   will proceed as if the bond (or angle, etc.) were still turned on.
 
 Several keywords can be appended to the argument list to alter the
 default behaviors.
@@ -138,9 +153,11 @@ operation, after (optional) removal.  It re-computes the pairwise 1--2,
 turned-off bonds the same as turned-on.  Thus, turned-off bonds must
 be removed if you wish to change the weighting list.
 
-Note that the choice of *remove* and *special* options affects how
-1--2, 1--3, 1--4 pairwise interactions will be computed across bonds that
-have been modified by the delete_bonds command.
+.. note::
+
+   The choice of *remove* and *special* options affects how 1--2,
+   1--3, 1--4 pairwise interactions will be computed across bonds
+   that have been modified by the delete_bonds command.
 
 Restrictions
 """"""""""""

From 23c63511f08b71e74b54b9b79efa43c6bca5cf9a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 18 Jan 2025 11:08:25 -0500
Subject: [PATCH 456/488] no hiden tabs, use string escapes instead.

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

diff --git a/unittest/utils/test_utils.cpp b/unittest/utils/test_utils.cpp
index cb6fb9c05b..8bfb628f3e 100644
--- a/unittest/utils/test_utils.cpp
+++ b/unittest/utils/test_utils.cpp
@@ -79,7 +79,7 @@ TEST(Utils, strcompress)
     compressed = utils::strcompress("some other  text \r\n");
     ASSERT_THAT(compressed, StrEq("some other text"));
 
-    compressed = utils::strcompress("\v some	 text \f");
+    compressed = utils::strcompress("\v some  \t\t  text \f");
     ASSERT_THAT(compressed, StrEq("some text"));
 
     compressed = utils::strcompress("   some\t text    ");

From 7b994801b576bff227f625167d412427ec430688 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 18 Jan 2025 11:37:20 -0500
Subject: [PATCH 457/488] constant was denormal. increase to become normal

---
 src/EXTRA-MOLECULE/angle_gaussian.cpp | 2 +-
 src/EXTRA-MOLECULE/bond_gaussian.cpp  | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/EXTRA-MOLECULE/angle_gaussian.cpp b/src/EXTRA-MOLECULE/angle_gaussian.cpp
index a5d469559f..004fdd15ab 100644
--- a/src/EXTRA-MOLECULE/angle_gaussian.cpp
+++ b/src/EXTRA-MOLECULE/angle_gaussian.cpp
@@ -29,7 +29,7 @@ using namespace LAMMPS_NS;
 using namespace MathConst;
 
 static constexpr double SMALL = 0.001;
-static constexpr double SMALLG = 2.0e-308;
+static constexpr double SMALLG = 2.3e-308;
 
 /* ---------------------------------------------------------------------- */
 
diff --git a/src/EXTRA-MOLECULE/bond_gaussian.cpp b/src/EXTRA-MOLECULE/bond_gaussian.cpp
index 2ed9e06799..deb37042ad 100644
--- a/src/EXTRA-MOLECULE/bond_gaussian.cpp
+++ b/src/EXTRA-MOLECULE/bond_gaussian.cpp
@@ -27,7 +27,7 @@
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
-static constexpr double SMALL = 2.0e-308;
+static constexpr double SMALL = 2.3e-308;
 
 /* ---------------------------------------------------------------------- */
 

From 0501f76fcf67c7203adeb2ece1b98a3ae05eaa89 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 18 Jan 2025 11:37:41 -0500
Subject: [PATCH 458/488] follow LAMMPS programming style more closely

---
 src/EXTRA-PAIR/pair_dispersion_d3.cpp |  6 +++-
 src/EXTRA-PAIR/pair_dispersion_d3.h   | 46 +++++++++++----------------
 src/LEPTON/fix_efield_lepton.cpp      |  7 ++--
 src/pair.cpp                          |  9 +++---
 4 files changed, 33 insertions(+), 35 deletions(-)

diff --git a/src/EXTRA-PAIR/pair_dispersion_d3.cpp b/src/EXTRA-PAIR/pair_dispersion_d3.cpp
index ed48d88c07..ae1ec4dc25 100644
--- a/src/EXTRA-PAIR/pair_dispersion_d3.cpp
+++ b/src/EXTRA-PAIR/pair_dispersion_d3.cpp
@@ -62,7 +62,9 @@ static constexpr double autoev = 27.21140795;    // atomic units (Hartree) to eV
    Constructor (Required)
 ------------------------------------------------------------------------- */
 
-PairDispersionD3::PairDispersionD3(LAMMPS *lmp) : Pair(lmp)
+PairDispersionD3::PairDispersionD3(LAMMPS *lmp) :
+    Pair(lmp), r2r4(nullptr), rcov(nullptr), mxci(nullptr), r0ab(nullptr), c6ab(nullptr),
+    cn(nullptr), dc6(nullptr)
 {
   nmax = 0;
   comm_forward = 2;
@@ -72,6 +74,8 @@ PairDispersionD3::PairDispersionD3(LAMMPS *lmp) : Pair(lmp)
   manybody_flag = 1;
   one_coeff = 1;
   single_enable = 0;
+
+  s6 = s8 = s18 = rs6 = rs8 = rs18 = a1 = a2 = alpha = alpha6 = alpha8 = 0.0;
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/EXTRA-PAIR/pair_dispersion_d3.h b/src/EXTRA-PAIR/pair_dispersion_d3.h
index 58575c8a2e..32d1fadec1 100644
--- a/src/EXTRA-PAIR/pair_dispersion_d3.h
+++ b/src/EXTRA-PAIR/pair_dispersion_d3.h
@@ -27,12 +27,10 @@ namespace LAMMPS_NS {
 class PairDispersionD3 : public Pair {
 
  public:
-
   PairDispersionD3(class LAMMPS *);
   ~PairDispersionD3() override;
 
   void compute(int, int) override;
-
   void settings(int, char **) override;
   void coeff(int, char **) override;
   void init_style() override;
@@ -45,45 +43,39 @@ class PairDispersionD3 : public Pair {
   void unpack_reverse_comm(int, int *, double *) override;
 
  protected:
-
   int nmax;
-  double evdwl;
 
-  double rthr;                          // R^2 distance to cutoff for D3_calculation
-  double cn_thr;                        // R^2 distance to cutoff for CN_calculation
+  double rthr;      // R^2 distance to cutoff for D3_calculation
+  double cn_thr;    // R^2 distance to cutoff for CN_calculation
 
-  std::string damping_type;             // damping function type
-  double s6, s8, s18, rs6, rs8, rs18;   // XC parameters
+  std::string damping_type;              // damping function type
+  double s6, s8, s18, rs6, rs8, rs18;    // XC parameters
   double a1, a2, alpha, alpha6, alpha8;
 
-  double* r2r4 = nullptr;               // scale r4/r2 values of the atoms by sqrt(Z)
-  double* rcov = nullptr;               // covalent radii
-  int* mxci = nullptr;                  // How large the grid for c6 interpolation
+  double *r2r4;        // scale r4/r2 values of the atoms by sqrt(Z)
+  double *rcov;        // covalent radii
+  int *mxci;           // How large the grid for c6 interpolation
+  double **r0ab;       // cut-off radii for all element pairs
+  double *****c6ab;    // C6 for all element pairs
+  double *cn;          // Coordination numbers
+  double *dc6;         // dC6i(iat) saves dE_dsp/dCN(iat)
 
-  double** r0ab = nullptr;              // cut-off radii for all element pairs
-  double***** c6ab = nullptr;           // C6 for all element pairs
-
-  double* cn = nullptr;                 // Coordination numbers
-  double* dc6 = nullptr;                // dC6i(iat) saves dE_dsp/dCN(iat)
-
-  int communicationStage;               // communication stage
+  int communicationStage;    // communication stage
 
   void allocate();
-  virtual void set_funcpar(std::string&);
+  virtual void set_funcpar(std::string &);
 
   void calc_coordination_number();
 
-  int find_atomic_number(std::string&);
-  std::vector<int> is_int_in_array(int*, int, int);
+  int find_atomic_number(std::string &);
+  std::vector<int> is_int_in_array(int *, int, int);
 
-  void read_r0ab(int*, int);
-  void set_limit_in_pars_array(int&, int&, int&, int&);
-  void read_c6ab(int*, int);
+  void read_r0ab(int *, int);
+  void set_limit_in_pars_array(int &, int &, int &, int &);
+  void read_c6ab(int *, int);
 
-  double* get_dC6(int, int, double, double);
+  double *get_dC6(int, int, double, double);
 };
-
 }    // namespace LAMMPS_NS
-
 #endif
 #endif
diff --git a/src/LEPTON/fix_efield_lepton.cpp b/src/LEPTON/fix_efield_lepton.cpp
index d3b82b40c5..a45305aee3 100644
--- a/src/LEPTON/fix_efield_lepton.cpp
+++ b/src/LEPTON/fix_efield_lepton.cpp
@@ -58,6 +58,9 @@ FixEfieldLepton::FixEfieldLepton(LAMMPS *lmp, int narg, char **arg) :
   respa_level_support = 1;
   ilevel_respa = 0;
 
+  qe2f = force->qe2f;
+  mue2e = qe2f;
+
   // optional args
   int iarg = 4;
   while (iarg < narg) {
@@ -133,10 +136,8 @@ void FixEfieldLepton::init()
     if (respa_level >= 0) ilevel_respa = MIN(respa_level, ilevel_respa);
   }
 
-  // unit conversion factors and restrictions (see issue #1377)
+  // unit conversion restrictions (see issue #1377)
   char *unit_style = update->unit_style;
-  qe2f = force->qe2f;
-  mue2e = qe2f;
   if (strcmp(unit_style, "electron") == 0 || strcmp(unit_style, "micro") == 0 ||
       strcmp(unit_style, "nano") == 0) {
     error->all(FLERR, "Fix {} does not support {} units", style, unit_style);
diff --git a/src/pair.cpp b/src/pair.cpp
index 5421108eba..8e9a4e44be 100644
--- a/src/pair.cpp
+++ b/src/pair.cpp
@@ -710,10 +710,11 @@ double Pair::mix_energy(double eps1, double eps2, double sig1, double sig2)
     return sqrt(eps1*eps2);
   else if (mix_flag == ARITHMETIC)
     return sqrt(eps1*eps2);
-  else if (mix_flag == SIXTHPOWER)
-    return (2.0 * sqrt(eps1*eps2) * powint(sig1, 3) * powint(sig2, 3)
-            / (powint(sig1, 6) + powint(sig2, 6)));
-  else did_mix = false;
+  else if (mix_flag == SIXTHPOWER) {
+    if ((sig1 != 0.0) && (sig2 != 0.0))
+      return (2.0 * sqrt(eps1*eps2) * powint(sig1, 3) * powint(sig2, 3)
+              / (powint(sig1, 6) + powint(sig2, 6)));
+  } else did_mix = false;
   return 0.0;
 }
 

From c2bcf791967727449d9a93e465df161a03c8e87e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 18 Jan 2025 11:45:27 -0500
Subject: [PATCH 459/488] avoid divisions

---
 src/ML-POD/eapod.cpp | 20 ++++++++++++--------
 1 file changed, 12 insertions(+), 8 deletions(-)

diff --git a/src/ML-POD/eapod.cpp b/src/ML-POD/eapod.cpp
index 11dace1f28..0525cfdb55 100644
--- a/src/ML-POD/eapod.cpp
+++ b/src/ML-POD/eapod.cpp
@@ -982,10 +982,14 @@ double EAPOD::peratom_environment_descriptors(double *cb, double *bd, double *tm
     D[j] = 1.0 / sum;
   }
 
-  double sum = 0;
+  double sum = 0.0;
   for (int j = 0; j < nClusters; j++) sum += D[j];
   double sumD = sum;
-  for (int j = 0; j < nClusters; j++) P[j] = D[j]/sum;
+  if (sum != 0.0) {
+    for (int j = 0; j < nClusters; j++) P[j] = D[j]/sum;
+  } else {
+    for (int j = 0; j < nClusters; j++) P[j] = 0.0;
+  }
 
   int nc = nCoeffPerElement*(ti[0]-1);
   double ei = coeff[0 + nc];
@@ -1008,13 +1012,13 @@ double EAPOD::peratom_environment_descriptors(double *cb, double *bd, double *tm
   }
 
   for (int m = 0; m<Mdesc; m++) {
-    double S1 = 1/sumD;
-    double S2 = sumD*sumD;
+    double S1 = 1.0/sumD;
+    double S2 = S1*S1;
     double sum = 0.0;
     for (int j=0; j<nClusters; j++) {
       double dP_dB = 0.0;
       for (int k = 0; k < nClusters; k++) {
-        double dP_dD = -D[j] / S2;
+        double dP_dD = -D[j] * S2;
         if (k==j) dP_dD += S1;
         double dD_dB = 0.0;
         double D2 = 2 * D[k] * D[k];
@@ -2844,11 +2848,11 @@ void EAPOD::peratomenvironment_descriptors(double *P, double *dP_dR, double *B,
   DGEMM(&chn, &chn, &nClusters, &Mdesc, &nComponents, &alpha, dD_dpca, &nClusters, ProjMat, &nComponents, &beta, dD_dB, &nClusters);
 
   // calculate dP_dD
-  double S1 = 1 / sumD;
-  double S2 = sumD * sumD;
+  double S1 = 1.0 / sumD;
+  double S2 = S1 * S1;
   for (int k = 0; k < nClusters; k++) {
     for (int j = 0; j < nClusters; j++) {
-      dP_dD[j + k * nClusters] = -D[j] / S2;
+      dP_dD[j + k * nClusters] = -D[j] * S2;
     }
   }
   for (int j = 0; j < nClusters; j++) {

From 2817ad036fb5eda3ff110d12ba10c0daf1cc0936 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 18 Jan 2025 11:54:48 -0500
Subject: [PATCH 460/488] make coverity scan happy

---
 src/SHOCK/fix_wall_piston.cpp | 7 ++++---
 1 file changed, 4 insertions(+), 3 deletions(-)

diff --git a/src/SHOCK/fix_wall_piston.cpp b/src/SHOCK/fix_wall_piston.cpp
index cb20e2d683..76cdf1f3b8 100644
--- a/src/SHOCK/fix_wall_piston.cpp
+++ b/src/SHOCK/fix_wall_piston.cpp
@@ -39,10 +39,8 @@ FixWallPiston::FixWallPiston(LAMMPS *lmp, int narg, char **arg) :
   force_reneighbor = 1;
   next_reneighbor = -1;
 
-  if (narg < 4) error->all(FLERR,"Illegal fix wall/piston command");
+  if (narg < 4) utils::missing_cmd_args(FLERR,"fix wall/piston", error);
 
-  randomt = nullptr;
-  gfactor1 = gfactor2 = nullptr;
   tempflag = 0;
   scaleflag = 1;
   roughflag = 0;
@@ -92,6 +90,9 @@ FixWallPiston::FixWallPiston(LAMMPS *lmp, int narg, char **arg) :
       if (t_period <= 0) error->all(FLERR,"Illegal fix wall/piston command");
       if (t_extent <= 0) error->all(FLERR,"Illegal fix wall/piston command");
       if (tseed <= 0) error->all(FLERR,"Illegal fix wall/piston command");
+      delete randomt;
+      delete[] gfactor1;
+      delete[] gfactor2;
       randomt = new RanMars(lmp,tseed + comm->me);
       gfactor1 = new double[atom->ntypes+1];
       gfactor2 = new double[atom->ntypes+1];

From 9cca8ab179edb3d74e6384e7cee8b62c7c56403b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 18 Jan 2025 15:54:34 -0500
Subject: [PATCH 461/488] modernize

---
 src/RIGID/compute_rigid_local.cpp | 27 ++++++++++++---------------
 1 file changed, 12 insertions(+), 15 deletions(-)

diff --git a/src/RIGID/compute_rigid_local.cpp b/src/RIGID/compute_rigid_local.cpp
index ea45389e7b..38a5788b99 100644
--- a/src/RIGID/compute_rigid_local.cpp
+++ b/src/RIGID/compute_rigid_local.cpp
@@ -13,14 +13,16 @@
 ------------------------------------------------------------------------- */
 
 #include "compute_rigid_local.h"
-#include <cstring>
+
 #include "atom.h"
-#include "update.h"
 #include "domain.h"
+#include "error.h"
 #include "modify.h"
 #include "fix_rigid_small.h"
 #include "memory.h"
-#include "error.h"
+#include "update.h"
+
+#include <cstring>
 
 using namespace LAMMPS_NS;
 
@@ -98,8 +100,8 @@ ComputeRigidLocal::~ComputeRigidLocal()
 {
   memory->destroy(vlocal);
   memory->destroy(alocal);
-  delete [] idrigid;
-  delete [] rstyle;
+  delete[] idrigid;
+  delete[] rstyle;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -108,16 +110,11 @@ void ComputeRigidLocal::init()
 {
   // set fixrigid
 
-  int ifix = modify->find_fix(idrigid);
-  if (ifix < 0)
-    error->all(FLERR,"FixRigidSmall ID for compute rigid/local does not exist");
-  fixrigid = dynamic_cast<FixRigidSmall *>(modify->fix[ifix]);
-
-  int flag = 0;
-  if (strstr(fixrigid->style,"rigid/") == nullptr) flag = 1;
-  if (strstr(fixrigid->style,"/small") == nullptr) flag = 1;
-  if (flag)
-    error->all(FLERR,"Compute rigid/local does not use fix rigid/small fix");
+  auto ifix = modify->get_fix_by_id(idrigid);
+  if (!ifix) error->all(FLERR,"FixRigidSmall ID {} for compute rigid/local does not exist", idrigid);
+  fixrigid = dynamic_cast<FixRigidSmall *>(ifix);
+  if (!fixrigid)
+    error->all(FLERR,"Fix ID {} for compute rigid/local does not point to fix rigid/small", idrigid);
 
   // do initial memory allocation so that memory_usage() is correct
 

From d99c960eb9286df4dead0715ed827acb4af88b41 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 18 Jan 2025 21:40:48 -0500
Subject: [PATCH 462/488] resolve unit test failures due to enhanced error
 handling

---
 src/fix_ave_time.cpp                       |  6 ++++--
 src/utils.cpp                              | 15 ++++++++++-----
 unittest/cplusplus/test_advanced_utils.cpp |  4 ++++
 3 files changed, 18 insertions(+), 7 deletions(-)

diff --git a/src/fix_ave_time.cpp b/src/fix_ave_time.cpp
index 7efb8cc8a6..3ac8e68cad 100644
--- a/src/fix_ave_time.cpp
+++ b/src/fix_ave_time.cpp
@@ -79,7 +79,7 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
 
   int expand = 0;
   char **earg;
-  int *amap;
+  int *amap = nullptr;
   nvalues = utils::expand_args(FLERR,nvalues,&arg[6],mode,earg,lmp,&amap);
   key2col.clear();
 
@@ -101,7 +101,8 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
       error->all(FLERR, amap[i]+6,"Invalid fix ave/time argument: {}", arg[i]);
 
     val.argindex = argi.get_index1();
-    val.iarg = amap[i] + 6;
+    if (expand) val.iarg = amap[i] + 6;
+    else val.iarg = i + 6;
     val.varlen = 0;
     val.offcol = 0;
     val.id = argi.get_name();
@@ -278,6 +279,7 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
   if (expand) {
     for (int i = 0; i < nvalues; i++) delete[] earg[i];
     memory->sfree(earg);
+    memory->sfree(amap);
   }
 
   // allocate memory for averaging
diff --git a/src/utils.cpp b/src/utils.cpp
index 0007b11e9c..52d7e5113a 100644
--- a/src/utils.cpp
+++ b/src/utils.cpp
@@ -860,10 +860,12 @@ int utils::expand_args(const char *file, int line, int narg, char **arg, int mod
     return narg;
   }
 
-  // determine argument offset
+  // determine argument offset, if possible
   int ioffset = 0;
-  for (int i = 0; i < lmp->input->narg; ++i)
-    if (lmp->input->arg[i] == arg[0]) ioffset = i;
+  if (lmp->input->arg) {
+    for (int i = 0; i < lmp->input->narg; ++i)
+      if (lmp->input->arg[i] == arg[0]) ioffset = i;
+  }
 
   // maxarg should always end up equal to newarg, so caller can free earg
 
@@ -1052,7 +1054,6 @@ int utils::expand_args(const char *file, int line, int narg, char **arg, int mod
       if (expandflag) {
 
         // expand wild card string to nlo/nhi numbers
-
         utils::bounds(file, line, wc, 1, nmax, nlo, nhi, lmp->error, iarg + ioffset);
 
         if (newarg + nhi - nlo + 1 > maxarg) {
@@ -1086,7 +1087,11 @@ int utils::expand_args(const char *file, int line, int narg, char **arg, int mod
     }
   }
 
-  if (argmap && *argmap) *argmap = amap;
+  if (argmap)
+    *argmap = amap;
+  else
+    lmp->memory->sfree(amap);
+
   // fprintf(stderr, "NEWARG %d\n",newarg); for (int i = 0; i < newarg; i++) printf("  arg %d: %s %d\n",i,earg[i], amap ? amap[i] : -1);
   return newarg;
 }
diff --git a/unittest/cplusplus/test_advanced_utils.cpp b/unittest/cplusplus/test_advanced_utils.cpp
index 1da9500b35..468f353080 100644
--- a/unittest/cplusplus/test_advanced_utils.cpp
+++ b/unittest/cplusplus/test_advanced_utils.cpp
@@ -151,6 +151,10 @@ TEST_F(Advanced_utils, expand_args)
     args[7]            = utils::strdup("c_gofr[*2][2]");
     args[8]            = utils::strdup("c_gofr[*][*]");
 
+    // disable use of input->command and input->arg which point to the last run command right now
+    lmp->input->command = nullptr;
+    lmp->input->arg    = nullptr;
+
     auto narg = utils::expand_args(FLERR, oarg, args, 0, earg, lmp);
     EXPECT_EQ(narg, 16);
     EXPECT_STREQ(earg[0], "v_step");

From a5b66f02d19c50c93df1fbbbfb352535340ee692 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 18 Jan 2025 22:19:43 -0500
Subject: [PATCH 463/488] update docs

---
 doc/src/Developer_notes.rst | 21 +++++++++++++++------
 doc/src/Run_output.rst      | 35 ++++++++++++++++++++++++-----------
 src/utils.h                 | 14 +++++++-------
 3 files changed, 46 insertions(+), 24 deletions(-)

diff --git a/doc/src/Developer_notes.rst b/doc/src/Developer_notes.rst
index a562ee26e4..2d136055a4 100644
--- a/doc/src/Developer_notes.rst
+++ b/doc/src/Developer_notes.rst
@@ -268,12 +268,14 @@ There are multiple "signatures" that can be called:
   command would be the last line, but is unrelated to the error.
 
 - ``Error::all(FLERR, idx, "Error message")``: this is for argument
-  parsing where "idx" is the index of the argument for a LAMMPS command
-  that is causing the failure (use -1 for the command itself). The
-  output will then not only be the last input line, but also the command
-  and arguments *after* they have been pre-processed and split into
-  individual arguments and a textual indicator pointing to the specific
-  word that failed.
+  parsing where "idx" is the index (starting at 0) of the argument for a
+  LAMMPS command that is causing the failure (use -1 for the command
+  itself).  The output may also include the last input line *before* and
+  *after*, if they differ due to substituting variables.  A textual
+  indicator is pointing to the specific word that failed.  Using the
+  constant ``Error::NOPOINTER`` in place of the *idx* argument will
+  suppress the marker and then the behavior is like the *idx* argument
+  is not provided.
 
 FLERR is a macro containing the filename and line where the Error class
 is called and that information is appended to the error message.  This
@@ -285,6 +287,13 @@ the arguments are then handed for formatting to the `{fmt} library
 <https://fmt.dev>`_ (which is bundled with LAMMPS) and thus allow
 processing similar to the "format()" functionality in Python.
 
+.. note::
+
+   For commands like :doc:`fix ave/time <fix_ave_time>` that accept
+   wildcard arguments, the :cpp:func:`utils::expand_args` function
+   may be passed as an optional argument where the function will provide
+   a map to the original arguments from the expanded argument indices.
+
 For complex errors, that can have multiple causes and which cannot be
 explained in a single line, you can append to the error message, the
 string created by :cpp:func:`utils::errorurl`, which then provides a
diff --git a/doc/src/Run_output.rst b/doc/src/Run_output.rst
index d79882511a..28ed891765 100644
--- a/doc/src/Run_output.rst
+++ b/doc/src/Run_output.rst
@@ -203,26 +203,39 @@ Two lines
 In addition to the single line output, also the last line of the input
 will be repeated.  If a command is spread over multiple lines in the
 input using the continuation character '&', then the error will print
-the entire concatenated line.  However, there is no further processing
-of that line.  Example:
+the entire concatenated line.  For readability all whitespace is
+compressed to single blanks.  Example:
 
 .. parsed-literal::
 
    ERROR: Unrecognized fix style 'printf' (src/modify.cpp:924)
-   Last input line: fix        0 all printf v_nevery 'Step: $(step) ${step}'
+   Last input line: fix 0 all printf v_nevery "Step: $(step) ${step}"
 
-Four lines
-^^^^^^^^^^
+Three lines
+^^^^^^^^^^^
 
-In addition to the two line output, the last command is printed a second
-time, but *after* all variables were substituted and the line separated
-into "words" as they are passed internally to the called command.  This line
-is followed by a line with caret character markers '^' to indicate which
-"word" in the parsed input is causing the failure.  Example:
+In addition to the two line output from above, a third line is added
+that uses caret character markers '^' to indicate which "word" in the
+input failed.  Example:
 
 .. parsed-literal::
 
    ERROR: Illegal fix print nevery value -100; must be > 0 (src/fix_print.cpp:41)
-   Last input line: fix        0  all  print ${nevery} 'Step: $(step) ${step}'
+   Last input line: fix 0 all print -100 "Step: $(step) ${stepx}"
+                                    ^^^^
+
+Four lines
+^^^^^^^^^^
+
+The three line output is expanded to four lines, if the the input is
+modified through input pre-processing, e.g. when substituting
+variables. Now the last command is printed once in the original form and
+a second time after substitutions are applied.  The caret character
+markers '^' are applied to the second version.  Example:
+
+.. parsed-literal::
+
+   ERROR: Illegal fix print nevery value -100; must be > 0 (src/fix_print.cpp:41)
+   Last input line: fix 0 all print ${nevery} 'Step: $(step) ${step}'
    --> parsed line: fix 0 all print -100 "Step: $(step) ${step}"
                                     ^^^^
diff --git a/src/utils.h b/src/utils.h
index 21300c4943..38f91cfc66 100644
--- a/src/utils.h
+++ b/src/utils.h
@@ -402,9 +402,9 @@ This functions adds the following case to :cpp:func:`utils::bounds() <LAMMPS_NS:
    *  caller. Otherwise arg and earg will point to the same address
    *  and no explicit de-allocation is needed by the caller.
    *
-   *  The *argmap* pointer may be used to return an array of integers
-   *  mapping the arguments after the expansion to their original index.
-   *  If this pointer is NULL (the default) than this map is not created.
+   *  The *argmap* pointer to an int pointer may be used to accept an array
+   *  of integers mapping the arguments after the expansion to their original
+   *  index.  If this pointer is NULL (the default) than this map is not created.
    *  Otherwise, it must be deallocated by the calling code.
    *
    * \param file    name of source file for error message
@@ -414,7 +414,7 @@ This functions adds the following case to :cpp:func:`utils::bounds() <LAMMPS_NS:
    * \param mode    select between global vectors(=0) and arrays (=1)
    * \param earg    new argument list with wildcards expanded
    * \param lmp     pointer to top-level LAMMPS class instance
-   * \param argmap  pointer integer list mapping the expanded indices to the input (optional)
+   * \param argmap  pointer to integer pointer for mapping expanded indices to input (optional)
    * \return      number of arguments in expanded list */
 
   int expand_args(const char *file, int line, int narg, char **arg, int mode, char **&earg,
@@ -429,9 +429,9 @@ This functions adds the following case to :cpp:func:`utils::bounds() <LAMMPS_NS:
    *  pointer is returned.
    *  If a string is returned, the calling code must free it with delete[].
    *
-   * \param file  name of source file for error message
-   * \param line  line number in source file for error message
-   * \param str   type string to be expanded
+   * \param file   name of source file for error message
+   * \param line   line number in source file for error message
+   * \param str    type string to be expanded
    * \param mode  select labelmap using constants from Atom class
    * \param lmp   pointer to top-level LAMMPS class instance
    * \return      pointer to expanded string or null pointer */

From 292ae27f98153a607b8eee68646e0c3be2be803c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 20 Jan 2025 14:57:11 -0500
Subject: [PATCH 464/488] use ioffset variable to indicate the first argument
 that is not fixed

also, convert all error messages to use the new style.
---
 src/fix_ave_time.cpp | 101 +++++++++++++++++++++++++------------------
 1 file changed, 59 insertions(+), 42 deletions(-)

diff --git a/src/fix_ave_time.cpp b/src/fix_ave_time.cpp
index 3ac8e68cad..b48b5cd7ba 100644
--- a/src/fix_ave_time.cpp
+++ b/src/fix_ave_time.cpp
@@ -60,7 +60,9 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
   // then read options so know mode = SCALAR/VECTOR before re-reading values
 
   nvalues = 0;
-  int iarg = 6;
+  // the first six arguments have fixed positions
+  const int ioffset = 6;
+  int iarg = ioffset;
   while (iarg < narg) {
     if (utils::strmatch(arg[iarg],"^[cfv]_")) {
       nvalues++;
@@ -68,9 +70,10 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
     } else break;
   }
   if (nvalues == 0)
-    error->all(FLERR, 6, "No values from computes, fixes, or variables used in fix ave/time command");
+    error->all(FLERR, ioffset,
+               "No values from computes, fixes, or variables used in fix ave/time command");
 
-  // parse optional keywords
+  // parse optional keywords which must follow the data
 
   options(iarg,narg,arg);
 
@@ -80,10 +83,10 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
   int expand = 0;
   char **earg;
   int *amap = nullptr;
-  nvalues = utils::expand_args(FLERR,nvalues,&arg[6],mode,earg,lmp,&amap);
+  nvalues = utils::expand_args(FLERR,nvalues,&arg[ioffset],mode,earg,lmp,&amap);
   key2col.clear();
 
-  if (earg != &arg[6]) expand = 1;
+  if (earg != &arg[ioffset]) expand = 1;
   arg = earg;
 
   // parse values
@@ -98,11 +101,11 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
     key2col[arg[i]] = i;
 
     if ((val.which == ArgInfo::NONE) || (val.which == ArgInfo::UNKNOWN) || (argi.get_dim() > 1))
-      error->all(FLERR, amap[i]+6,"Invalid fix ave/time argument: {}", arg[i]);
+      error->all(FLERR, amap[i] + ioffset,"Invalid fix ave/time argument: {}", arg[i]);
 
     val.argindex = argi.get_index1();
-    if (expand) val.iarg = amap[i] + 6;
-    else val.iarg = i + 6;
+    if (expand) val.iarg = amap[i] + ioffset;
+    else val.iarg = i + ioffset;
     val.varlen = 0;
     val.offcol = 0;
     val.id = argi.get_name();
@@ -118,7 +121,7 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
   for (int i = 0; i < noff; i++) {
     if (offlist[i] < 1 || offlist[i] > nvalues)
       error->all(FLERR,"Invalid fix ave/time off column: {}", offlist[i]);
-    values[offlist[i]-1].offcol = 1;
+    values[offlist[i] - 1].offcol = 1;
   }
 
   // setup and error check
@@ -167,47 +170,54 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
       val.val.f = modify->get_fix_by_id(val.id);
       if (!val.val.f) error->all(FLERR,"Fix ID {} for fix ave/time does not exist", val.id);
       if ((val.argindex == 0) && (val.val.f->scalar_flag == 0))
-        error->all(FLERR,"Fix ave/time fix {} does not calculate a scalar", val.id);
+        error->all(FLERR, val.iarg, "Fix ave/time fix {} does not calculate a scalar", val.id);
       if (val.argindex && (val.val.f->vector_flag == 0))
-        error->all(FLERR,"Fix ave/time fix {} does not calculate a vector", val.id);
+        error->all(FLERR, val.iarg, "Fix ave/time fix {} does not calculate a vector", val.id);
       if (val.argindex && (val.val.f->size_vector_variable))
-        error->all(FLERR,"Fix ave/time fix {} vector cannot be variable length", val.id);
+        error->all(FLERR, val.iarg, "Fix ave/time fix {} vector cannot be variable length", val.id);
       if (val.argindex && (val.argindex > val.val.f->size_vector))
-        error->all(FLERR,"Fix ave/time fix {} vector is accessed out-of-range", val.id);
+        error->all(FLERR, val.iarg, "Fix ave/time fix {} vector is accessed out-of-range", val.id);
       if (nevery % val.val.f->global_freq)
-        error->all(FLERR, "Fix {} for fix ave/time not computed at compatible time", val.id);
+        error->all(FLERR, val.iarg, "Fix {} for fix ave/time not computed at compatible time",
+                   val.id);
 
     } else if ((val.which == ArgInfo::FIX) && (mode == VECTOR)) {
       val.val.f = modify->get_fix_by_id(val.id);
-      if (!val.val.f) error->all(FLERR,"Fix ID {} for fix ave/time does not exist", val.id);
+      if (!val.val.f)
+        error->all(FLERR, val.iarg, "Fix ID {} for fix ave/time does not exist", val.id);
       if ((val.argindex == 0) && (val.val.f->vector_flag == 0))
-        error->all(FLERR,"Fix ave/time fix {} does not calculate a vector", val.id);
+        error->all(FLERR, val.iarg, "Fix ave/time fix {} does not calculate a vector", val.id);
       if (val.argindex && (val.val.f->array_flag == 0))
-        error->all(FLERR,"Fix ave/time fix {} does not calculate an array", val.id);
+        error->all(FLERR, val.iarg, "Fix ave/time fix {} does not calculate an array", val.id);
       if (val.argindex && (val.val.f->size_array_rows_variable))
-        error->all(FLERR,"Fix ave/time fix {} array cannot have variable row length", val.id);
+        error->all(FLERR, val.iarg, "Fix ave/time fix {} array cannot have variable row length",
+                   val.id);
       if (val.argindex && (val.argindex > val.val.f->size_array_cols))
-        error->all(FLERR,"Fix ave/time fix {} array is accessed out-of-range", val.id);
+        error->all(FLERR, val.iarg, "Fix ave/time fix {} array is accessed out-of-range", val.id);
       if (nevery % val.val.f->global_freq)
-        error->all(FLERR, "Fix {} for fix ave/time not computed at compatible time", val.id);
+        error->all(FLERR, val.iarg, "Fix {} for fix ave/time not computed at compatible time",
+                   val.id);
 
     } else if ((val.which == ArgInfo::VARIABLE) && (mode == SCALAR)) {
       int ivariable = input->variable->find(val.id.c_str());
       if (ivariable < 0)
-        error->all(FLERR,"Variable name {} for fix ave/time does not exist", val.id);
+        error->all(FLERR, val.iarg, "Variable name {} for fix ave/time does not exist", val.id);
       if ((val.argindex == 0) && (input->variable->equalstyle(ivariable) == 0))
-        error->all(FLERR,"Fix ave/time variable {} is not equal-style variable", val.id);
+        error->all(FLERR, val.iarg, "Fix ave/time variable {} is not equal-style variable", val.id);
       if ((val.argindex) && (input->variable->vectorstyle(ivariable) == 0))
-        error->all(FLERR,"Fix ave/time variable {} is not vector-style variable", val.id);
+        error->all(FLERR, val.iarg, "Fix ave/time variable {} is not vector-style variable",
+                   val.id);
 
     } else if ((val.which == ArgInfo::VARIABLE) && (mode == VECTOR)) {
       int ivariable = input->variable->find(val.id.c_str());
       if (ivariable < 0)
-        error->all(FLERR,"Variable name {} for fix ave/time does not exist", val.id);
+        error->all(FLERR, val.iarg, "Variable name {} for fix ave/time does not exist", val.id);
       if ((val.argindex == 0) && (input->variable->vectorstyle(ivariable) == 0))
-        error->all(FLERR,"Fix ave/time variable {} is not vector-style variable", val.id);
+        error->all(FLERR, val.iarg, "Fix ave/time variable {} is not vector-style variable",
+                   val.id);
       if (val.argindex)
-        error->all(FLERR,"Fix ave/time mode vector variable {} cannot be indexed", val.id);
+        error->all(FLERR, val.iarg, "Fix ave/time mode vector variable {} cannot be indexed",
+                   val.id);
       val.varlen = 1;
     }
   }
@@ -265,7 +275,9 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
       fprintf(fp,"\n");
     }
     if (yaml_flag) fputs("---\n",fp);
-    if (ferror(fp)) error->one(FLERR,"Error writing file header: {}", utils::getsyserror());
+    if (ferror(fp))
+      error->one(FLERR, Error::NOLASTLINE, "Error writing fix ave/time ID {} file header: {}",
+                 id, utils::getsyserror());
     filepos = platform::ftell(fp);
   }
 
@@ -385,12 +397,12 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
           extvalue = 0;
         }
         if (extvalue == -1)
-          error->all(FLERR,"Fix ave/time cannot set output array intensive/extensive "
-                     "from these inputs");
+          error->all(FLERR, Error::NOLASTLINE, "Fix ave/time cannot set output array "
+                     "intensive/extensive from these inputs");
         if (extarray < -1) extarray = extvalue;
         else if (extvalue != extarray)
-          error->all(FLERR,"Fix ave/time cannot set output array intensive/extensive "
-                     "from these inputs");
+          error->all(FLERR, Error::NOLASTLINE, "Fix ave/time cannot set output array "
+                     "intensive/extensive from these inputs");
       }
     }
   }
@@ -470,15 +482,17 @@ void FixAveTime::init()
     if (val.which == ArgInfo::COMPUTE) {
       val.val.c = modify->get_compute_by_id(val.id);
       if (!val.val.c)
-        error->all(FLERR,"Compute ID {} for fix ave/time does not exist", val.id);
+        error->all(FLERR, Error::NOLASTLINE, "Compute ID {} for fix ave/time does not exist",
+                   val.id);
     } else if (val.which == ArgInfo::FIX) {
       val.val.f = modify->get_fix_by_id(val.id);
       if (!val.val.f)
-        error->all(FLERR,"Fix ID {} for fix ave/time does not exist", val.id);
+        error->all(FLERR, Error::NOLASTLINE, "Fix ID {} for fix ave/time does not exist", val.id);
     } else if (val.which == ArgInfo::VARIABLE) {
       val.val.v = input->variable->find(val.id.c_str());
       if (val.val.v < 0)
-        error->all(FLERR,"Variable name {} for fix ave/time does not exist", val.id);
+        error->all(FLERR, Error::NOLASTLINE, "Variable name {} for fix ave/time does not exist",
+                   val.id);
     }
   }
 
@@ -663,14 +677,16 @@ void FixAveTime::invoke_scalar(bigint ntimestep)
       fmt::print(fp,"{}",ntimestep);
       for (i = 0; i < nvalues; i++) fprintf(fp,format,vector_total[i]/norm);
       fprintf(fp,"\n");
-      if (ferror(fp)) error->one(FLERR,"Error writing out time averaged data");
+      if (ferror(fp))
+        error->one(FLERR, Error::NOLASTLINE, "Error writing out time averaged data: {}",
+                   utils::getsyserror());
     }
     fflush(fp);
 
     if (overwrite) {
       bigint fileend = platform::ftell(fp);
       if ((fileend > 0) && (platform::ftruncate(fp,fileend)))
-        error->warning(FLERR,"Error while tuncating output: {}", utils::getsyserror());
+        error->warning(FLERR, "Error while tuncating output: {}", utils::getsyserror());
     }
   }
 }
@@ -775,7 +791,8 @@ void FixAveTime::invoke_vector(bigint ntimestep)
       double *varvec;
       int nvec = input->variable->compute_vector(val.val.v,&varvec);
       if (nvec != nrows)
-        error->all(FLERR,"Fix ave/time vector-style variable {} changed length", val.id);
+        error->all(FLERR, Error::NOLASTLINE, "Fix ave/time vector-style variable {} changed length",
+                   val.id);
       for (int i = 0; i < nrows; i++)
         column[i] = varvec[i];
     }
@@ -889,7 +906,7 @@ void FixAveTime::invoke_vector(bigint ntimestep)
     if (overwrite) {
       bigint fileend = platform::ftell(fp);
       if ((fileend > 0) && (platform::ftruncate(fp,fileend)))
-        error->warning(FLERR,"Error while tuncating output: {}", utils::getsyserror());
+        error->warning(FLERR, "Error while tuncating output: {}", utils::getsyserror());
     }
   }
 }
@@ -920,7 +937,7 @@ int FixAveTime::column_length(int dynamic)
       }
       if (length == 0) length = lengthone;
       else if (lengthone != length)
-        error->all(FLERR,"Fix ave/time columns are inconsistent lengths");
+        error->all(FLERR, Error::NOLASTLINE, "Fix ave/time columns have inconsistent lengths");
     }
   }
 
@@ -943,10 +960,10 @@ int FixAveTime::column_length(int dynamic)
       if (all_variable_length) {
         if (length == 0) length = lengthone;
         else if (lengthone != length)
-          error->all(FLERR,"Fix ave/time columns are inconsistent lengths");
+          error->all(FLERR, Error::NOLASTLINE, "Fix ave/time columns have inconsistent lengths");
       } else {
         if (lengthone != nrows)
-          error->all(FLERR,"Fix ave/time columns are inconsistent lengths");
+          error->all(FLERR, Error::NOLASTLINE, "Fix ave/time columns have inconsistent lengths");
       }
     }
   }
@@ -1010,7 +1027,7 @@ int FixAveTime::modify_param(int narg, char **arg)
       }
     }
     if ((icol < 0) || (icol >= (int) values.size()))
-      error->all(FLERR, "Thermo_modify colname column {} invalid", arg[1]);
+      error->all(FLERR, 1 + 1, "Thermo_modify colname column {} invalid", arg[1]);
     values[icol].keyword = arg[2];
     return 3;
   }

From 29397b4a44c756261c935f8254852350ef147949 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Mon, 20 Jan 2025 15:50:21 -0700
Subject: [PATCH 465/488] Fix more issues in fix langevin/kk pointed out by
 @ndtrung81
MIME-Version: 1.0
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: 8bit

Co-authored-by: Trung Nguyen <ndactrung@gmail.com>
Co-authored-by: Stan Moore <stanmoore1@gmail.com> 
---
 src/KOKKOS/fix_langevin_kokkos.cpp | 10 ++++++++--
 1 file changed, 8 insertions(+), 2 deletions(-)

diff --git a/src/KOKKOS/fix_langevin_kokkos.cpp b/src/KOKKOS/fix_langevin_kokkos.cpp
index c1d1a82696..b254f0b02a 100644
--- a/src/KOKKOS/fix_langevin_kokkos.cpp
+++ b/src/KOKKOS/fix_langevin_kokkos.cpp
@@ -337,6 +337,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int /*vflag*/)
   rmass = atomKK->k_rmass.view<DeviceType>();
   f = atomKK->k_f.template view<DeviceType>();
   v = atomKK->k_v.template view<DeviceType>();
+  mass = atomKK->k_mass.template view<DeviceType>();
   type = atomKK->k_type.template view<DeviceType>();
   mask = atomKK->k_mask.template view<DeviceType>();
 
@@ -957,6 +958,8 @@ void FixLangevinKokkos<DeviceType>::end_of_step()
   dt = update->dt;
   ftm2v = force->ftm2v;
   v = atomKK->k_v.template view<DeviceType>();
+  rmass = atomKK->k_rmass.template view<DeviceType>();
+  mass = atomKK->k_mass.template view<DeviceType>();
   mask = atomKK->k_mask.template view<DeviceType>();
   int nlocal = atomKK->nlocal;
 
@@ -973,9 +976,12 @@ void FixLangevinKokkos<DeviceType>::end_of_step()
 
   if (gjfflag) {
     if (rmass.data()) {
+      atomKK->sync(execution_space,RMASS_MASK);
       FixLangevinKokkosEndOfStepFunctor<DeviceType,1> functor(this);
       Kokkos::parallel_for(nlocal,functor);
     } else {
+      atomKK->sync(execution_space,TYPE_MASK);
+      type = atomKK->k_type.template view<DeviceType>();
       mass = atomKK->k_mass.view<DeviceType>();
       FixLangevinKokkosEndOfStepFunctor<DeviceType,0> functor(this);
       Kokkos::parallel_for(nlocal,functor);
@@ -1006,10 +1012,10 @@ void FixLangevinKokkos<DeviceType>::end_of_step_item(int i) const {
                 dtfm * 0.5 * (gjfsib * d_flangevin(i,0) - d_franprev(i,0)) +
                 (gjfsib * gjfa * 0.5 + dt * 0.25 / t_period / gjfsib) * d_lv(i,0);
       v(i,1) = 0.5 * gjfsib * gjfsib * (v(i,1) + dtfm * f(i,1) / gjfa) +
-                dtfm * 0.5 * (gjfsib * d_flangevin(i,0) - d_franprev(i,1)) +
+                dtfm * 0.5 * (gjfsib * d_flangevin(i,1) - d_franprev(i,1)) +
                 (gjfsib * gjfa * 0.5 + dt * 0.25 / t_period / gjfsib) * d_lv(i,1);
       v(i,2) = 0.5 * gjfsib * gjfsib * (v(i,2) + dtfm * f(i,2) / gjfa) +
-                dtfm * 0.5 * (gjfsib * d_flangevin(i,0) - d_franprev(i,2)) +
+                dtfm * 0.5 * (gjfsib * d_flangevin(i,2) - d_franprev(i,2)) +
                 (gjfsib * gjfa * 0.5 + dt * 0.25 / t_period / gjfsib) * d_lv(i,2);
     }
     d_lv(i,0) = tmp[0];

From d614aeb91d53ce6076ccbed51b130ab1f7b1e832 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Mon, 20 Jan 2025 17:37:32 -0700
Subject: [PATCH 466/488] Fix small memory leak, add debug RNG

---
 src/KOKKOS/fix_langevin_kokkos.cpp   | 40 ++++++++++++++--------------
 src/KOKKOS/fix_langevin_kokkos.h     | 20 +++++++++-----
 src/KOKKOS/rand_pool_wrap_kokkos.cpp |  4 +--
 src/KOKKOS/rand_pool_wrap_kokkos.h   |  2 ++
 src/fix.h                            |  2 ++
 src/fix_langevin.cpp                 |  2 ++
 6 files changed, 42 insertions(+), 28 deletions(-)

diff --git a/src/KOKKOS/fix_langevin_kokkos.cpp b/src/KOKKOS/fix_langevin_kokkos.cpp
index b254f0b02a..20c0245b7e 100644
--- a/src/KOKKOS/fix_langevin_kokkos.cpp
+++ b/src/KOKKOS/fix_langevin_kokkos.cpp
@@ -39,7 +39,12 @@ enum { CONSTANT, EQUAL, ATOM };
 
 template<class DeviceType>
 FixLangevinKokkos<DeviceType>::FixLangevinKokkos(LAMMPS *lmp, int narg, char **arg) :
-  FixLangevin(lmp, narg, arg),rand_pool(seed + comm->me)
+  FixLangevin(lmp, narg, arg),
+#ifdef LMP_KOKKOS_DEBUG_RNG
+  rand_pool(seed + comm->me, lmp)
+#else
+  rand_pool(seed + comm->me)
+#endif
 {
   kokkosable = 1;
   fuse_integrate_flag = 1;
@@ -48,6 +53,9 @@ FixLangevinKokkos<DeviceType>::FixLangevinKokkos(LAMMPS *lmp, int narg, char **a
   int ntypes = atomKK->ntypes;
 
   // allocate per-type arrays for force prefactors
+  delete[] gfactor1;
+  delete[] gfactor2;
+  delete[] ratio;
   memoryKK->create_kokkos(k_gfactor1,gfactor1,ntypes+1,"langevin:gfactor1");
   memoryKK->create_kokkos(k_gfactor2,gfactor2,ntypes+1,"langevin:gfactor2");
   memoryKK->create_kokkos(k_ratio,ratio,ntypes+1,"langevin:ratio");
@@ -80,7 +88,7 @@ FixLangevinKokkos<DeviceType>::FixLangevinKokkos(LAMMPS *lmp, int narg, char **a
   }
 
   execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
-  datamask_read =  V_MASK | F_MASK | MASK_MASK | RMASS_MASK | TYPE_MASK;
+  datamask_read = V_MASK | F_MASK | MASK_MASK | RMASS_MASK | TYPE_MASK;
   datamask_modify = F_MASK;
 }
 
@@ -89,6 +97,8 @@ FixLangevinKokkos<DeviceType>::FixLangevinKokkos(LAMMPS *lmp, int narg, char **a
 template<class DeviceType>
 FixLangevinKokkos<DeviceType>::~FixLangevinKokkos()
 {
+  if (copymode) return;
+
   memoryKK->destroy_kokkos(k_gfactor1,gfactor1);
   memoryKK->destroy_kokkos(k_gfactor2,gfactor2);
   memoryKK->destroy_kokkos(k_ratio,ratio);
@@ -98,6 +108,10 @@ FixLangevinKokkos<DeviceType>::~FixLangevinKokkos()
     memoryKK->destroy_kokkos(k_lv,lv);
   }
   memoryKK->destroy_kokkos(k_tforce,tforce);
+
+#ifdef LMP_KOKKOS_DEBUG_RNG
+  rand_pool.destroy();
+#endif
 }
 
 /* ---------------------------------------------------------------------- */
@@ -118,6 +132,10 @@ void FixLangevinKokkos<DeviceType>::init()
   // prefactors are modified in the init
   k_gfactor1.modify_host();
   k_gfactor2.modify_host();
+
+#ifdef LMP_KOKKOS_DEBUG_RNG
+  rand_pool.init(random,seed + comm->me);
+#endif
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1098,24 +1116,6 @@ void FixLangevinKokkos<DeviceType>::sort_kokkos(Kokkos::BinSort<KeyViewType, Bin
 
 /* ---------------------------------------------------------------------- */
 
-template<class DeviceType>
-void FixLangevinKokkos<DeviceType>::cleanup_copy()
-{
-  random = nullptr;
-  tstr = nullptr;
-  gfactor1 = nullptr;
-  gfactor2 = nullptr;
-  ratio = nullptr;
-  id_temp = nullptr;
-  flangevin = nullptr;
-  tforce = nullptr;
-  gjfflag = 0;
-  franprev = nullptr;
-  lv = nullptr;
-  id = style = nullptr;
-  vatom = nullptr;
-}
-
 namespace LAMMPS_NS {
 template class FixLangevinKokkos<LMPDeviceType>;
 #ifdef LMP_KOKKOS_GPU
diff --git a/src/KOKKOS/fix_langevin_kokkos.h b/src/KOKKOS/fix_langevin_kokkos.h
index 0f0a00347a..aaf8ff0932 100644
--- a/src/KOKKOS/fix_langevin_kokkos.h
+++ b/src/KOKKOS/fix_langevin_kokkos.h
@@ -27,6 +27,7 @@ FixStyle(langevin/kk/host,FixLangevinKokkos<LMPHostType>);
 #include "kokkos_type.h"
 #include "kokkos_base.h"
 #include "Kokkos_Random.hpp"
+#include "rand_pool_wrap_kokkos.h"
 
 namespace LAMMPS_NS {
 
@@ -66,7 +67,6 @@ namespace LAMMPS_NS {
     FixLangevinKokkos(class LAMMPS *, int, char **);
     ~FixLangevinKokkos() override;
 
-    void cleanup_copy();
     void init() override;
     void setup(int) override;
     void initial_integrate(int) override;
@@ -140,9 +140,17 @@ namespace LAMMPS_NS {
 
     void compute_target();
 
+#ifndef LMP_KOKKOS_DEBUG_RNG
     Kokkos::Random_XorShift64_Pool<DeviceType> rand_pool;
     typedef typename Kokkos::Random_XorShift64_Pool<DeviceType>::generator_type rand_type;
 
+    //Kokkos::Random_XorShift1024_Pool<DeviceType> rand_pool;
+    //typedef typename Kokkos::Random_XorShift1024_Pool<DeviceType>::generator_type rand_type;
+#else
+    RandPoolWrap rand_pool;
+    typedef RandWrap rand_type;
+#endif
+
   };
 
   template <class DeviceType>
@@ -151,7 +159,7 @@ namespace LAMMPS_NS {
     FixLangevinKokkos<DeviceType> c;
 
   FixLangevinKokkosInitialIntegrateFunctor(FixLangevinKokkos<DeviceType>* c_ptr):
-    c(*c_ptr) {c.cleanup_copy();};
+    c(*c_ptr) {c.set_copymode(1);};
 
     KOKKOS_INLINE_FUNCTION
     void operator()(const int i) const {
@@ -169,7 +177,7 @@ namespace LAMMPS_NS {
 
     FixLangevinKokkosPostForceFunctor(FixLangevinKokkos<DeviceType>* c_ptr):
       c(*c_ptr) {}
-      ~FixLangevinKokkosPostForceFunctor() {c.cleanup_copy();}
+      ~FixLangevinKokkosPostForceFunctor() {c.set_copymode(1);}
 
       KOKKOS_INLINE_FUNCTION
       void operator()(const int i) const {
@@ -205,7 +213,7 @@ namespace LAMMPS_NS {
       FixLangevinKokkos<DeviceType> c;
 
     FixLangevinKokkosZeroForceFunctor(FixLangevinKokkos<DeviceType>* c_ptr):
-      c(*c_ptr) {c.cleanup_copy();}
+      c(*c_ptr) {c.set_copymode(1);}
 
       KOKKOS_INLINE_FUNCTION
       void operator()(const int i) const {
@@ -219,7 +227,7 @@ namespace LAMMPS_NS {
       FixLangevinKokkos<DeviceType> c;
       typedef double value_type;
     FixLangevinKokkosTallyEnergyFunctor(FixLangevinKokkos<DeviceType>* c_ptr):
-      c(*c_ptr) {c.cleanup_copy();}
+      c(*c_ptr) {c.set_copymode(1);}
 
       KOKKOS_INLINE_FUNCTION
       void operator()(const int i, value_type &energy) const {
@@ -242,7 +250,7 @@ namespace LAMMPS_NS {
     FixLangevinKokkos<DeviceType> c;
 
     FixLangevinKokkosEndOfStepFunctor(FixLangevinKokkos<DeviceType>* c_ptr):
-      c(*c_ptr) {c.cleanup_copy();}
+      c(*c_ptr) {c.set_copymode(1);}
 
     KOKKOS_INLINE_FUNCTION
     void operator()(const int i) const {
diff --git a/src/KOKKOS/rand_pool_wrap_kokkos.cpp b/src/KOKKOS/rand_pool_wrap_kokkos.cpp
index efdd932987..eb2caf879f 100644
--- a/src/KOKKOS/rand_pool_wrap_kokkos.cpp
+++ b/src/KOKKOS/rand_pool_wrap_kokkos.cpp
@@ -39,7 +39,7 @@ RandPoolWrap::~RandPoolWrap()
 void RandPoolWrap::destroy()
 {
   if (random_thr) {
-    for (int i=1; i < nthreads; ++i)
+    for (int i = 1; i < nthreads; ++i)
       delete random_thr[i];
 
     delete[] random_thr;
@@ -51,7 +51,7 @@ void RandPoolWrap::init(RanMars* random, int seed)
 {
   // deallocate pool of RNGs
   if (random_thr) {
-    for (int i=1; i < this->nthreads; ++i)
+    for (int i = 1; i < nthreads; ++i)
       delete random_thr[i];
 
     delete[] random_thr;
diff --git a/src/KOKKOS/rand_pool_wrap_kokkos.h b/src/KOKKOS/rand_pool_wrap_kokkos.h
index f79a6a1caa..60e9776039 100644
--- a/src/KOKKOS/rand_pool_wrap_kokkos.h
+++ b/src/KOKKOS/rand_pool_wrap_kokkos.h
@@ -59,10 +59,12 @@ class RandPoolWrap : protected Pointers {
     typedef Kokkos::Experimental::UniqueToken<
       LMPHostType, Kokkos::Experimental::UniqueTokenScope::Global> unique_token_type;
 
+#ifndef LMP_KOKKOS_GPU
     unique_token_type unique_token;
     int tid = (int) unique_token.acquire();
     rand_wrap.rng = random_thr[tid];
     unique_token.release(tid);
+#endif
 
     return rand_wrap;
   }
diff --git a/src/fix.h b/src/fix.h
index 7609caf5fe..ebf5224171 100644
--- a/src/fix.h
+++ b/src/fix.h
@@ -264,6 +264,8 @@ class Fix : protected Pointers {
 
   virtual double memory_usage() { return 0.0; }
 
+  void set_copymode(int value) { copymode = value; }
+
  protected:
   int instance_me;    // which Fix class instantiation I am
 
diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp
index a6e91dde6c..60a55bbbb4 100644
--- a/src/fix_langevin.cpp
+++ b/src/fix_langevin.cpp
@@ -191,6 +191,8 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
 
 FixLangevin::~FixLangevin()
 {
+  if (copymode) return;
+
   delete random;
   delete[] tstr;
   delete[] gfactor1;

From a7af0fc0782390030163c5785f19e44cc8cf47ad Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Mon, 20 Jan 2025 22:00:34 -0700
Subject: [PATCH 467/488] Fix warnings

---
 src/KOKKOS/angle_harmonic_kokkos.cpp    |  4 ++--
 src/KOKKOS/angle_hybrid_kokkos.cpp      |  4 ++--
 src/KOKKOS/bond_harmonic_kokkos.cpp     |  4 ++--
 src/KOKKOS/bond_hybrid_kokkos.cpp       |  4 ++--
 src/KOKKOS/dihedral_harmonic_kokkos.cpp |  4 ++--
 src/KOKKOS/dihedral_hybrid_kokkos.cpp   |  4 ++--
 src/KOKKOS/fix_shardlow_kokkos.cpp      | 28 ++++++++++++-------------
 src/KOKKOS/improper_harmonic_kokkos.cpp |  4 ++--
 src/KOKKOS/improper_hybrid_kokkos.cpp   |  4 ++--
 src/KOKKOS/region_sphere_kokkos.h       |  5 ++---
 10 files changed, 32 insertions(+), 33 deletions(-)

diff --git a/src/KOKKOS/angle_harmonic_kokkos.cpp b/src/KOKKOS/angle_harmonic_kokkos.cpp
index 2b3c283732..26c70a2760 100644
--- a/src/KOKKOS/angle_harmonic_kokkos.cpp
+++ b/src/KOKKOS/angle_harmonic_kokkos.cpp
@@ -72,14 +72,14 @@ void AngleHarmonicKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   // reallocate per-atom arrays if necessary
 
   if (eflag_atom) {
-    if(k_eatom.extent(0) < maxeatom) {
+    if ((int)k_eatom.extent(0) < maxeatom) {
     memoryKK->destroy_kokkos(k_eatom,eatom);
     memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"angle:eatom");
     d_eatom = k_eatom.template view<DeviceType>();
     } else Kokkos::deep_copy(d_eatom,0.0);
   }
   if (vflag_atom) {
-    if(k_vatom.extent(0) < maxvatom) {
+    if ((int)k_vatom.extent(0) < maxvatom) {
     memoryKK->destroy_kokkos(k_vatom,vatom);
     memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"angle:vatom");
     d_vatom = k_vatom.template view<DeviceType>();
diff --git a/src/KOKKOS/angle_hybrid_kokkos.cpp b/src/KOKKOS/angle_hybrid_kokkos.cpp
index 06b2845545..cbdf7bd942 100644
--- a/src/KOKKOS/angle_hybrid_kokkos.cpp
+++ b/src/KOKKOS/angle_hybrid_kokkos.cpp
@@ -76,7 +76,7 @@ void AngleHybridKokkos::compute(int eflag, int vflag)
 
     Kokkos::parallel_for(nanglelist_orig,LAMMPS_LAMBDA(int i) {
       const int m = d_map[d_anglelist_orig(i,3)];
-      if (m >= 0) Kokkos::atomic_increment(&d_nanglelist[m]);
+      if (m >= 0) Kokkos::atomic_inc(&d_nanglelist[m]);
     });
 
     k_nanglelist.modify_device();
@@ -87,7 +87,7 @@ void AngleHybridKokkos::compute(int eflag, int vflag)
       if (h_nanglelist[m] > maxangle_all)
         maxangle_all = h_nanglelist[m] + EXTRA;
 
-    if (k_anglelist.d_view.extent(1) < maxangle_all)
+    if ((int)k_anglelist.d_view.extent(1) < maxangle_all)
       MemKK::realloc_kokkos(k_anglelist, "angle_hybrid:anglelist", nstyles, maxangle_all, 4);
     auto d_anglelist = k_anglelist.d_view;
 
diff --git a/src/KOKKOS/bond_harmonic_kokkos.cpp b/src/KOKKOS/bond_harmonic_kokkos.cpp
index 7e12400c9b..488b461bc2 100644
--- a/src/KOKKOS/bond_harmonic_kokkos.cpp
+++ b/src/KOKKOS/bond_harmonic_kokkos.cpp
@@ -67,14 +67,14 @@ void BondHarmonicKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   // reallocate per-atom arrays if necessary
 
   if (eflag_atom) {
-    if (k_eatom.extent(0) < maxeatom) {
+    if ((int)k_eatom.extent(0) < maxeatom) {
       memoryKK->destroy_kokkos(k_eatom,eatom);
       memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"improper:eatom");
       d_eatom = k_eatom.template view<KKDeviceType>();
     } else Kokkos::deep_copy(d_eatom,0.0);
   }
   if (vflag_atom) {
-    if (k_vatom.extent(0) < maxvatom) {
+    if ((int)k_vatom.extent(0) < maxvatom) {
       memoryKK->destroy_kokkos(k_vatom,vatom);
       memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"improper:vatom");
       d_vatom = k_vatom.template view<KKDeviceType>();
diff --git a/src/KOKKOS/bond_hybrid_kokkos.cpp b/src/KOKKOS/bond_hybrid_kokkos.cpp
index db247c7100..4fa3abff4f 100644
--- a/src/KOKKOS/bond_hybrid_kokkos.cpp
+++ b/src/KOKKOS/bond_hybrid_kokkos.cpp
@@ -76,7 +76,7 @@ void BondHybridKokkos::compute(int eflag, int vflag)
 
     Kokkos::parallel_for(nbondlist_orig,LAMMPS_LAMBDA(int i) {
       const int m = d_map[d_bondlist_orig(i,2)];
-      if (m >= 0) Kokkos::atomic_increment(&d_nbondlist[m]);
+      if (m >= 0) Kokkos::atomic_inc(&d_nbondlist[m]);
     });
 
     k_nbondlist.modify_device();
@@ -87,7 +87,7 @@ void BondHybridKokkos::compute(int eflag, int vflag)
       if (h_nbondlist[m] > maxbond_all)
         maxbond_all = h_nbondlist[m] + EXTRA;
 
-    if (k_bondlist.d_view.extent(1) < maxbond_all)
+    if ((int)k_bondlist.d_view.extent(1) < maxbond_all)
       MemKK::realloc_kokkos(k_bondlist, "bond_hybrid:bondlist", nstyles, maxbond_all, 3);
     auto d_bondlist = k_bondlist.d_view;
 
diff --git a/src/KOKKOS/dihedral_harmonic_kokkos.cpp b/src/KOKKOS/dihedral_harmonic_kokkos.cpp
index 05babd69b4..8575cc1807 100644
--- a/src/KOKKOS/dihedral_harmonic_kokkos.cpp
+++ b/src/KOKKOS/dihedral_harmonic_kokkos.cpp
@@ -75,14 +75,14 @@ void DihedralHarmonicKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   // reallocate per-atom arrays if necessary
 
   if (eflag_atom) {
-    if(k_eatom.extent(0) < maxeatom) {
+    if ((int)k_eatom.extent(0) < maxeatom) {
     memoryKK->destroy_kokkos(k_eatom,eatom);
     memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"dihedral:eatom");
     d_eatom = k_eatom.view<DeviceType>();
     } else Kokkos::deep_copy(d_eatom,0.0);
   }
   if (vflag_atom) {
-    if(k_vatom.extent(0) < maxvatom) {
+    if ((int)k_vatom.extent(0) < maxvatom) {
     memoryKK->destroy_kokkos(k_vatom,vatom);
     memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"dihedral:vatom");
     d_vatom = k_vatom.view<DeviceType>();
diff --git a/src/KOKKOS/dihedral_hybrid_kokkos.cpp b/src/KOKKOS/dihedral_hybrid_kokkos.cpp
index 88dbeaf13b..60eb2dc0a7 100644
--- a/src/KOKKOS/dihedral_hybrid_kokkos.cpp
+++ b/src/KOKKOS/dihedral_hybrid_kokkos.cpp
@@ -76,7 +76,7 @@ void DihedralHybridKokkos::compute(int eflag, int vflag)
 
     Kokkos::parallel_for(ndihedrallist_orig,LAMMPS_LAMBDA(int i) {
       const int m = d_map[d_dihedrallist_orig(i,4)];
-      if (m >= 0) Kokkos::atomic_increment(&d_ndihedrallist[m]);
+      if (m >= 0) Kokkos::atomic_inc(&d_ndihedrallist[m]);
     });
 
     k_ndihedrallist.modify_device();
@@ -87,7 +87,7 @@ void DihedralHybridKokkos::compute(int eflag, int vflag)
       if (h_ndihedrallist[m] > maxdihedral_all)
         maxdihedral_all = h_ndihedrallist[m] + EXTRA;
 
-    if (k_dihedrallist.d_view.extent(1) < maxdihedral_all)
+    if ((int)k_dihedrallist.d_view.extent(1) < maxdihedral_all)
       MemKK::realloc_kokkos(k_dihedrallist, "dihedral_hybrid:dihedrallist", nstyles, maxdihedral_all, 5);
     auto d_dihedrallist = k_dihedrallist.d_view;
 
diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp
index a64adbcc38..04a3a45f68 100644
--- a/src/KOKKOS/fix_shardlow_kokkos.cpp
+++ b/src/KOKKOS/fix_shardlow_kokkos.cpp
@@ -283,22 +283,22 @@ void FixShardlowKokkos<DeviceType>::ssa_update_dpd(
       const X_FLOAT delz = ztmp - x(j, 2);
       const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
 #ifdef DEBUG_SSA_PAIR_CT
-      if ((i < nlocal) && (j < nlocal)) Kokkos::atomic_increment(&(d_counters(0, 0)));
-      else Kokkos::atomic_increment(&(d_counters(0, 1)));
-      Kokkos::atomic_increment(&(d_counters(0, 2)));
+      if ((i < nlocal) && (j < nlocal)) Kokkos::atomic_inc(&(d_counters(0, 0)));
+      else Kokkos::atomic_inc(&(d_counters(0, 1)));
+      Kokkos::atomic_inc(&(d_counters(0, 2)));
       int rsqi = rsq / 8;
       if (rsqi < 0) rsqi = 0;
       else if (rsqi > 31) rsqi = 31;
-      Kokkos::atomic_increment(&(d_hist(rsqi)));
+      Kokkos::atomic_inc(&(d_hist(rsqi)));
 #endif
 
       // NOTE: r can be 0.0 in DPD systems, so do EPSILON_SQUARED test
       if ((rsq < (STACKPARAMS?m_cutsq[itype][jtype]:d_cutsq(itype,jtype)))
         && (rsq >= EPSILON_SQUARED)) {
 #ifdef DEBUG_SSA_PAIR_CT
-        if ((i < nlocal) && (j < nlocal)) Kokkos::atomic_increment(&(d_counters(1, 0)));
-        else Kokkos::atomic_increment(&(d_counters(1, 1)));
-        Kokkos::atomic_increment(&(d_counters(1, 2)));
+        if ((i < nlocal) && (j < nlocal)) Kokkos::atomic_inc(&(d_counters(1, 0)));
+        else Kokkos::atomic_inc(&(d_counters(1, 1)));
+        Kokkos::atomic_inc(&(d_counters(1, 2)));
 #endif
         double r = sqrt(rsq);
         double rinv = 1.0/r;
@@ -428,22 +428,22 @@ void FixShardlowKokkos<DeviceType>::ssa_update_dpde(
       const X_FLOAT delz = ztmp - x(j, 2);
       const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
 #ifdef DEBUG_SSA_PAIR_CT
-      if ((i < nlocal) && (j < nlocal)) Kokkos::atomic_increment(&(d_counters(0, 0)));
-      else Kokkos::atomic_increment(&(d_counters(0, 1)));
-      Kokkos::atomic_increment(&(d_counters(0, 2)));
+      if ((i < nlocal) && (j < nlocal)) Kokkos::atomic_inc(&(d_counters(0, 0)));
+      else Kokkos::atomic_inc(&(d_counters(0, 1)));
+      Kokkos::atomic_inc(&(d_counters(0, 2)));
       int rsqi = rsq / 8;
       if (rsqi < 0) rsqi = 0;
       else if (rsqi > 31) rsqi = 31;
-      Kokkos::atomic_increment(&(d_hist(rsqi)));
+      Kokkos::atomic_inc(&(d_hist(rsqi)));
 #endif
 
       // NOTE: r can be 0.0 in DPD systems, so do EPSILON_SQUARED test
       if ((rsq < (STACKPARAMS?m_cutsq[itype][jtype]:d_cutsq(itype,jtype)))
         && (rsq >= EPSILON_SQUARED)) {
 #ifdef DEBUG_SSA_PAIR_CT
-        if ((i < nlocal) && (j < nlocal)) Kokkos::atomic_increment(&(d_counters(1, 0)));
-        else Kokkos::atomic_increment(&(d_counters(1, 1)));
-        Kokkos::atomic_increment(&(d_counters(1, 2)));
+        if ((i < nlocal) && (j < nlocal)) Kokkos::atomic_inc(&(d_counters(1, 0)));
+        else Kokkos::atomic_inc(&(d_counters(1, 1)));
+        Kokkos::atomic_inc(&(d_counters(1, 2)));
 #endif
 
         double r = sqrt(rsq);
diff --git a/src/KOKKOS/improper_harmonic_kokkos.cpp b/src/KOKKOS/improper_harmonic_kokkos.cpp
index eafa7a08ec..89ca31b9ca 100644
--- a/src/KOKKOS/improper_harmonic_kokkos.cpp
+++ b/src/KOKKOS/improper_harmonic_kokkos.cpp
@@ -74,14 +74,14 @@ void ImproperHarmonicKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   // reallocate per-atom arrays if necessary
 
   if (eflag_atom) {
-    if(k_eatom.extent(0) < maxeatom) {
+    if ((int)k_eatom.extent(0) < maxeatom) {
       memoryKK->destroy_kokkos(k_eatom,eatom);
       memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"improper:eatom");
       d_eatom = k_eatom.template view<KKDeviceType>();
     } else Kokkos::deep_copy(d_eatom,0.0);
   }
   if (vflag_atom) {
-    if(k_vatom.extent(0) < maxvatom) {
+    if ((int)k_vatom.extent(0) < maxvatom) {
       memoryKK->destroy_kokkos(k_vatom,vatom);
       memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"improper:vatom");
       d_vatom = k_vatom.template view<KKDeviceType>();
diff --git a/src/KOKKOS/improper_hybrid_kokkos.cpp b/src/KOKKOS/improper_hybrid_kokkos.cpp
index bfa55978cc..885405187b 100644
--- a/src/KOKKOS/improper_hybrid_kokkos.cpp
+++ b/src/KOKKOS/improper_hybrid_kokkos.cpp
@@ -77,7 +77,7 @@ void ImproperHybridKokkos::compute(int eflag, int vflag)
 
     Kokkos::parallel_for(nimproperlist_orig,LAMMPS_LAMBDA(int i) {
       const int m = d_map[d_improperlist_orig(i,4)];
-      if (m >= 0) Kokkos::atomic_increment(&d_nimproperlist[m]);
+      if (m >= 0) Kokkos::atomic_inc(&d_nimproperlist[m]);
     });
 
     k_nimproperlist.modify_device();
@@ -88,7 +88,7 @@ void ImproperHybridKokkos::compute(int eflag, int vflag)
       if (h_nimproperlist[m] > maximproper_all)
         maximproper_all = h_nimproperlist[m] + EXTRA;
 
-    if (k_improperlist.d_view.extent(1) < maximproper_all)
+    if ((int)k_improperlist.d_view.extent(1) < maximproper_all)
       MemKK::realloc_kokkos(k_improperlist, "improper_hybrid:improperlist", nstyles, maximproper_all, 5);
     auto d_improperlist = k_improperlist.d_view;
 
diff --git a/src/KOKKOS/region_sphere_kokkos.h b/src/KOKKOS/region_sphere_kokkos.h
index 08951138c3..575ca9c2d3 100644
--- a/src/KOKKOS/region_sphere_kokkos.h
+++ b/src/KOKKOS/region_sphere_kokkos.h
@@ -63,10 +63,9 @@ class RegSphereKokkos : public RegSphere, public KokkosBase  {
     double xs, ys, zs;
     double xnear[3], xorig[3];
 
-    if (dynamic) {
-      xorig[0] = x; xorig[1] = y; xorig[2] = z;
+    xorig[0] = x; xorig[1] = y; xorig[2] = z;
+    if (dynamic)
       inverse_transform(x, y, z);
-    }
 
     xnear[0] = x; xnear[1] = y; xnear[2] = z;
 

From 911fd0946ca7ea9a76d7c4765b55936dde139748 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 21 Jan 2025 00:24:10 -0500
Subject: [PATCH 468/488] add github action to run unit tests on ARM64

---
 .github/workflows/unittest-arm64.yml | 86 ++++++++++++++++++++++++++++
 1 file changed, 86 insertions(+)
 create mode 100644 .github/workflows/unittest-arm64.yml

diff --git a/.github/workflows/unittest-arm64.yml b/.github/workflows/unittest-arm64.yml
new file mode 100644
index 0000000000..9acaafc834
--- /dev/null
+++ b/.github/workflows/unittest-arm64.yml
@@ -0,0 +1,86 @@
+# GitHub action to build LAMMPS on Linux with ARM64 and run standard unit tests
+name: "Unittest for Linux on ARM64"
+
+on:
+  push:
+    branches:
+      - develop
+      - arm-cpu-unittest
+  pull_request:
+    branches:
+      - develop
+
+  workflow_dispatch:
+
+concurrency:
+  group: ${{ github.event_name }}-${{ github.workflow }}-${{ github.ref }}
+  cancel-in-progress: ${{github.event_name == 'pull_request'}}
+
+jobs:
+  build:
+    name: Linux ARM64 Unit Test
+    if: ${{ github.repository == 'akohlmey/lammps' }}
+    runs-on: ubuntu-22.04-arm
+    env:
+      CCACHE_DIR: ${{ github.workspace }}/.ccache
+
+    steps:
+    - name: Checkout repository
+      uses: actions/checkout@v4
+      with:
+        fetch-depth: 2
+
+    - name: Install extra packages
+      run: |
+        sudo apt-get update
+        sudo apt-get install -y ccache \
+                                libeigen3-dev \
+                                libcurl4-openssl-dev \
+                                mold \
+                                ninja-build \
+                                python3-dev
+
+    - name: Create Build Environment
+      run: mkdir build
+
+    - name: Set up ccache
+      uses: actions/cache@v4
+      with:
+        path: ${{ env.CCACHE_DIR }}
+        key: linux-unit-ccache-${{ github.sha }}
+        restore-keys: linux-unit-ccache-
+
+    - name: Building LAMMPS via CMake
+      shell: bash
+      run: |
+        ccache -z
+        python3 -m venv linuxenv
+        source linuxenv/bin/activate
+        python3 -m pip install numpy
+        python3 -m pip install pyyaml
+        cmake -S cmake -B build \
+              -C cmake/presets/gcc.cmake \
+              -C cmake/presets/most.cmake \
+              -D CMAKE_CXX_COMPILER_LAUNCHER=ccache \
+              -D CMAKE_C_COMPILER_LAUNCHER=ccache \
+              -D BUILD_SHARED_LIBS=on \
+              -D DOWNLOAD_POTENTIALS=off \
+              -D ENABLE_TESTING=on \
+              -D MLIAP_ENABLE_ACE=on \
+              -D MLIAP_ENABLE_PYTHON=off \
+              -D PKG_MANIFOLD=on \
+              -D PKG_ML-PACE=on \
+              -D PKG_ML-RANN=on \
+              -D PKG_RHEO=on \
+              -D PKG_PTM=on \
+              -D PKG_PYTHON=on \
+              -D PKG_QTB=on \
+              -D PKG_SMTBQ=on \
+              -G Ninja
+        cmake --build build
+        ccache -s
+
+    - name: Run Tests
+      working-directory: build
+      shell: bash
+      run: ctest -V

From f10d1a30fc4fb32180370d9ff6673b3f2492da97 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 21 Jan 2025 00:47:41 -0500
Subject: [PATCH 469/488] increase epsilon for passing tests on Linux ARM64

---
 unittest/force-styles/tests/atomic-pair-lepton_sphere.yaml     | 1 +
 unittest/force-styles/tests/atomic-pair-lj_cut_sphere.yaml     | 1 +
 unittest/force-styles/tests/atomic-pair-lj_expand_sphere.yaml  | 1 +
 unittest/force-styles/tests/bond-harmonic_restrain.yaml        | 2 +-
 .../force-styles/tests/dihedral-cosine_squared_restricted.yaml | 3 +--
 unittest/force-styles/tests/fix-timestep-recenter-coords.yaml  | 2 +-
 unittest/force-styles/tests/fix-timestep-recenter-init.yaml    | 2 +-
 unittest/force-styles/tests/fix-timestep-spring_rg.yaml        | 2 +-
 .../force-styles/tests/fix-timestep-wall_harmonic_const.yaml   | 2 +-
 .../force-styles/tests/fix-timestep-wall_lepton_const.yaml     | 2 +-
 unittest/force-styles/tests/fix-timestep-wall_lj93_const.yaml  | 2 +-
 unittest/force-styles/tests/fix-timestep-wall_morse_const.yaml | 2 +-
 .../force-styles/tests/fix-timestep-wall_table_linear.yaml     | 2 +-
 .../force-styles/tests/fix-timestep-wall_table_spline.yaml     | 2 +-
 unittest/force-styles/tests/manybody-pair-pace_product.yaml    | 2 +-
 unittest/force-styles/tests/manybody-pair-pace_recursive.yaml  | 2 +-
 unittest/force-styles/tests/mol-pair-lepton.yaml               | 2 +-
 17 files changed, 17 insertions(+), 15 deletions(-)

diff --git a/unittest/force-styles/tests/atomic-pair-lepton_sphere.yaml b/unittest/force-styles/tests/atomic-pair-lepton_sphere.yaml
index 222aa8b93c..0e00e418a1 100644
--- a/unittest/force-styles/tests/atomic-pair-lepton_sphere.yaml
+++ b/unittest/force-styles/tests/atomic-pair-lepton_sphere.yaml
@@ -1,6 +1,7 @@
 ---
 lammps_version: 28 Mar 2023
 date_generated: Fri Apr  7 18:04:29 2023
+tags: unstable
 epsilon: 7.5e-13
 skip_tests: single
 prerequisites: ! |
diff --git a/unittest/force-styles/tests/atomic-pair-lj_cut_sphere.yaml b/unittest/force-styles/tests/atomic-pair-lj_cut_sphere.yaml
index 3a5122a896..193a65122e 100644
--- a/unittest/force-styles/tests/atomic-pair-lj_cut_sphere.yaml
+++ b/unittest/force-styles/tests/atomic-pair-lj_cut_sphere.yaml
@@ -1,6 +1,7 @@
 ---
 lammps_version: 28 Mar 2023
 date_generated: Thu Mar 30 14:38:22 2023
+tags: unstable
 epsilon: 7.5e-13
 skip_tests: single
 prerequisites: ! |
diff --git a/unittest/force-styles/tests/atomic-pair-lj_expand_sphere.yaml b/unittest/force-styles/tests/atomic-pair-lj_expand_sphere.yaml
index 24a17a275c..d929544809 100644
--- a/unittest/force-styles/tests/atomic-pair-lj_expand_sphere.yaml
+++ b/unittest/force-styles/tests/atomic-pair-lj_expand_sphere.yaml
@@ -1,6 +1,7 @@
 ---
 lammps_version: 28 Mar 2023
 date_generated: Fri Apr  7 18:07:13 2023
+tags: unstable
 epsilon: 7.5e-13
 skip_tests: single
 prerequisites: ! |
diff --git a/unittest/force-styles/tests/bond-harmonic_restrain.yaml b/unittest/force-styles/tests/bond-harmonic_restrain.yaml
index 07546775ab..485dbfeafc 100644
--- a/unittest/force-styles/tests/bond-harmonic_restrain.yaml
+++ b/unittest/force-styles/tests/bond-harmonic_restrain.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 8 Feb 2023
 date_generated: Tue Mar  7 21:07:27 2023
-epsilon: 2.5e-13
+epsilon: 5.0e-13
 skip_tests: extract
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/dihedral-cosine_squared_restricted.yaml b/unittest/force-styles/tests/dihedral-cosine_squared_restricted.yaml
index c2c2b8cc6b..0e43bc1741 100644
--- a/unittest/force-styles/tests/dihedral-cosine_squared_restricted.yaml
+++ b/unittest/force-styles/tests/dihedral-cosine_squared_restricted.yaml
@@ -1,8 +1,7 @@
 ---
 lammps_version: 7 Feb 2024
-tags:
 date_generated: Sat Apr 13 11:41:16 2024
-epsilon: 5.0e-11
+epsilon: 2.0e-10
 skip_tests:
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-recenter-coords.yaml b/unittest/force-styles/tests/fix-timestep-recenter-coords.yaml
index 31c682fc07..9fff99f8b0 100644
--- a/unittest/force-styles/tests/fix-timestep-recenter-coords.yaml
+++ b/unittest/force-styles/tests/fix-timestep-recenter-coords.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 29 Aug 2024
 date_generated: Tue Oct  1 12:45:25 2024
-epsilon: 2e-13
+epsilon: 1.0e-11
 skip_tests:
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-recenter-init.yaml b/unittest/force-styles/tests/fix-timestep-recenter-init.yaml
index ca539aa911..1678405074 100644
--- a/unittest/force-styles/tests/fix-timestep-recenter-init.yaml
+++ b/unittest/force-styles/tests/fix-timestep-recenter-init.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 29 Aug 2024
 date_generated: Tue Oct  1 12:45:46 2024
-epsilon: 1e-12
+epsilon: 2.5e-11
 skip_tests:
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-spring_rg.yaml b/unittest/force-styles/tests/fix-timestep-spring_rg.yaml
index a6c5844b6c..bfd9310012 100644
--- a/unittest/force-styles/tests/fix-timestep-spring_rg.yaml
+++ b/unittest/force-styles/tests/fix-timestep-spring_rg.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 17 Feb 2022
 date_generated: Thu Mar 17 19:43:17 2022
-epsilon: 2e-14
+epsilon: 5.0e-14
 skip_tests:
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-wall_harmonic_const.yaml b/unittest/force-styles/tests/fix-timestep-wall_harmonic_const.yaml
index 57f38b4c37..5806582929 100644
--- a/unittest/force-styles/tests/fix-timestep-wall_harmonic_const.yaml
+++ b/unittest/force-styles/tests/fix-timestep-wall_harmonic_const.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 17 Feb 2022
 date_generated: Fri Mar 18 22:18:01 2022
-epsilon: 4e-14
+epsilon: 5.0e-14
 skip_tests:
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-wall_lepton_const.yaml b/unittest/force-styles/tests/fix-timestep-wall_lepton_const.yaml
index 947bc6a95a..079383e04c 100644
--- a/unittest/force-styles/tests/fix-timestep-wall_lepton_const.yaml
+++ b/unittest/force-styles/tests/fix-timestep-wall_lepton_const.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 8 Feb 2023
 date_generated: Thu Feb 23 00:40:51 2023
-epsilon: 4e-14
+epsilon: 5.0e-14
 skip_tests:
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-wall_lj93_const.yaml b/unittest/force-styles/tests/fix-timestep-wall_lj93_const.yaml
index 5431a8e0a8..590ed1f103 100644
--- a/unittest/force-styles/tests/fix-timestep-wall_lj93_const.yaml
+++ b/unittest/force-styles/tests/fix-timestep-wall_lj93_const.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 27 Jun 2024
 date_generated: Fri Aug  2 23:56:34 2024
-epsilon: 2e-14
+epsilon: 1.0e-13
 skip_tests:
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-wall_morse_const.yaml b/unittest/force-styles/tests/fix-timestep-wall_morse_const.yaml
index 391070609f..08080a6274 100644
--- a/unittest/force-styles/tests/fix-timestep-wall_morse_const.yaml
+++ b/unittest/force-styles/tests/fix-timestep-wall_morse_const.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 8 Feb 2023
 date_generated: Thu Feb 23 15:26:55 2023
-epsilon: 4e-14
+epsilon: 1.0e-13
 skip_tests:
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-wall_table_linear.yaml b/unittest/force-styles/tests/fix-timestep-wall_table_linear.yaml
index 6291de136a..ee86026216 100644
--- a/unittest/force-styles/tests/fix-timestep-wall_table_linear.yaml
+++ b/unittest/force-styles/tests/fix-timestep-wall_table_linear.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 8 Feb 2023
 date_generated: Thu Feb 23 00:56:30 2023
-epsilon: 4e-14
+epsilon: 2.0e-13
 skip_tests:
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-wall_table_spline.yaml b/unittest/force-styles/tests/fix-timestep-wall_table_spline.yaml
index 6c6c674342..7f27c59e32 100644
--- a/unittest/force-styles/tests/fix-timestep-wall_table_spline.yaml
+++ b/unittest/force-styles/tests/fix-timestep-wall_table_spline.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 8 Feb 2023
 date_generated: Thu Feb 23 00:56:30 2023
-epsilon: 4e-14
+epsilon: 2.0e-13
 skip_tests:
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/manybody-pair-pace_product.yaml b/unittest/force-styles/tests/manybody-pair-pace_product.yaml
index 6db9f4220a..fe4cde6dac 100644
--- a/unittest/force-styles/tests/manybody-pair-pace_product.yaml
+++ b/unittest/force-styles/tests/manybody-pair-pace_product.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 17 Feb 2022
 date_generated: Fri Mar 18 22:17:48 2022
-epsilon: 7.5e-09
+epsilon: 1.5e-08
 skip_tests:
 prerequisites: ! |
   pair pace
diff --git a/unittest/force-styles/tests/manybody-pair-pace_recursive.yaml b/unittest/force-styles/tests/manybody-pair-pace_recursive.yaml
index 61f7ce0ac9..3740718675 100644
--- a/unittest/force-styles/tests/manybody-pair-pace_recursive.yaml
+++ b/unittest/force-styles/tests/manybody-pair-pace_recursive.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 10 Mar 2021
 date_generated: Wed Apr  7 19:30:07 2021
-epsilon: 7.5e-09
+epsilon: 1.5e-08
 prerequisites: ! |
   pair pace
 pre_commands: ! |
diff --git a/unittest/force-styles/tests/mol-pair-lepton.yaml b/unittest/force-styles/tests/mol-pair-lepton.yaml
index 33576e81c2..c0e26b34f6 100644
--- a/unittest/force-styles/tests/mol-pair-lepton.yaml
+++ b/unittest/force-styles/tests/mol-pair-lepton.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 21 Nov 2023
 date_generated: Thu Jan 18 11:01:50 2024
-epsilon: 5e-14
+epsilon: 1e-13
 skip_tests: intel
 prerequisites: ! |
   atom full

From 2d3cd6a646ba32e79d1388186c590e8424a263c7 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 21 Jan 2025 00:48:18 -0500
Subject: [PATCH 470/488] skip known to be unstable unit tests

---
 .github/workflows/unittest-arm64.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/unittest-arm64.yml b/.github/workflows/unittest-arm64.yml
index 9acaafc834..9a5d42755c 100644
--- a/.github/workflows/unittest-arm64.yml
+++ b/.github/workflows/unittest-arm64.yml
@@ -83,4 +83,4 @@ jobs:
     - name: Run Tests
       working-directory: build
       shell: bash
-      run: ctest -V
+      run: ctest -V -LE unstable

From 45222b3f9a0db3f213ccf490badd50860fcba871 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 21 Jan 2025 10:03:51 -0500
Subject: [PATCH 471/488] run check only after merges (for now)

---
 .github/workflows/unittest-arm64.yml | 9 ++-------
 1 file changed, 2 insertions(+), 7 deletions(-)

diff --git a/.github/workflows/unittest-arm64.yml b/.github/workflows/unittest-arm64.yml
index 9a5d42755c..094c5fb0c1 100644
--- a/.github/workflows/unittest-arm64.yml
+++ b/.github/workflows/unittest-arm64.yml
@@ -3,12 +3,7 @@ name: "Unittest for Linux on ARM64"
 
 on:
   push:
-    branches:
-      - develop
-      - arm-cpu-unittest
-  pull_request:
-    branches:
-      - develop
+    branches: [develop]
 
   workflow_dispatch:
 
@@ -19,7 +14,7 @@ concurrency:
 jobs:
   build:
     name: Linux ARM64 Unit Test
-    if: ${{ github.repository == 'akohlmey/lammps' }}
+    if: ${{ github.repository == 'lammps/lammps' }}
     runs-on: ubuntu-22.04-arm
     env:
       CCACHE_DIR: ${{ github.workspace }}/.ccache

From 536aa7cadffd8ea998ea0b89e7c1cc569964c2fe Mon Sep 17 00:00:00 2001
From: Lenz Fiedler <l.fiedler@hzdr.de>
Date: Tue, 21 Jan 2025 17:09:04 +0100
Subject: [PATCH 472/488] Removed debug comments/old printfs etc.

---
 .../compute_gaussian_grid_local_kokkos.cpp    |  53 -------
 .../compute_gaussian_grid_local_kokkos.h      |  22 ---
 src/KOKKOS/compute_sna_grid_kokkos.cpp        |  56 -------
 src/KOKKOS/compute_sna_grid_kokkos.h          |  91 -----------
 src/KOKKOS/compute_sna_grid_kokkos_impl.h     | 130 ---------------
 src/KOKKOS/compute_sna_grid_local_kokkos.cpp  |  56 -------
 src/KOKKOS/compute_sna_grid_local_kokkos.h    |  58 -------
 .../compute_sna_grid_local_kokkos_impl.h      | 150 ------------------
 src/ML-SNAP/compute_gaussian_grid_local.cpp   |   4 -
 src/ML-SNAP/compute_grid.cpp                  |   3 -
 src/ML-SNAP/compute_grid_local.cpp            |   8 -
 11 files changed, 631 deletions(-)

diff --git a/src/KOKKOS/compute_gaussian_grid_local_kokkos.cpp b/src/KOKKOS/compute_gaussian_grid_local_kokkos.cpp
index 99380e0d63..cfd7e5a582 100644
--- a/src/KOKKOS/compute_gaussian_grid_local_kokkos.cpp
+++ b/src/KOKKOS/compute_gaussian_grid_local_kokkos.cpp
@@ -54,17 +54,12 @@ ComputeGaussianGridLocalKokkos<DeviceType>::ComputeGaussianGridLocalKokkos(LAMMP
 
   host_flag = (execution_space == Host);
 
-  // TODO: Extract cutsq in double loop below, no need for cutsq_tmp
-
-  //cutsq_tmp = cutsq[1][1];
-
   for (int i = 1; i <= atom->ntypes; i++) {
     for (int j = 1; j <= atom->ntypes; j++){
       k_cutsq.h_view(i,j) = k_cutsq.h_view(j,i) = cutsq[i][j]; //cutsq_tmp;
       k_cutsq.template modify<LMPHostType>();
     }
   }
-  //printf(">>> 1\n");
   // Set up element lists
   int n = atom->ntypes;
   MemKK::realloc_kokkos(d_radelem,"ComputeSNAGridKokkos::radelem",n);
@@ -72,13 +67,11 @@ ComputeGaussianGridLocalKokkos<DeviceType>::ComputeGaussianGridLocalKokkos(LAMMP
   MemKK::realloc_kokkos(d_prefacelem,"ComputeSNAGridKokkos::prefacelem",n+1);
   MemKK::realloc_kokkos(d_argfacelem,"ComputeSNAGridKokkos::argfacelem",n+1);
   MemKK::realloc_kokkos(d_map,"ComputeSNAGridKokkos::map",n+1);
-  //printf(">>> 2\n");
   auto h_radelem = Kokkos::create_mirror_view(d_radelem);
   auto h_sigmaelem = Kokkos::create_mirror_view(d_sigmaelem);
   auto h_prefacelem = Kokkos::create_mirror_view(d_prefacelem);
   auto h_argfacelem = Kokkos::create_mirror_view(d_argfacelem);
   auto h_map = Kokkos::create_mirror_view(d_map);
-  //printf(">>> 3\n");
   // start from index 1 because of how compute sna/grid is
   for (int i = 1; i <= atom->ntypes; i++) {
     h_radelem(i-1) = radelem[i];
@@ -86,21 +79,11 @@ ComputeGaussianGridLocalKokkos<DeviceType>::ComputeGaussianGridLocalKokkos(LAMMP
     h_prefacelem(i-1) = prefacelem[i];
     h_argfacelem(i-1) = argfacelem[i];
   }
-  //printf(">>> 4\n");
-  // In pair snap some things like `map` get allocated regardless of chem flag.
-  // In this compute, however, map does not get allocated in parent classes.
-  /*
-  for (int i = 1; i <= atom->ntypes; i++) {
-    h_map(i) = map[i];
-  }
-  */
-  //printf(">>> 5\n");
   Kokkos::deep_copy(d_radelem,h_radelem);
   Kokkos::deep_copy(d_sigmaelem,h_sigmaelem);
   Kokkos::deep_copy(d_prefacelem, h_prefacelem);
   Kokkos::deep_copy(d_argfacelem, h_argfacelem);
   Kokkos::deep_copy(d_map,h_map);
-  //printf(">>> 6\n");
 
 }
 
@@ -109,14 +92,12 @@ ComputeGaussianGridLocalKokkos<DeviceType>::ComputeGaussianGridLocalKokkos(LAMMP
 template<class DeviceType>
 ComputeGaussianGridLocalKokkos<DeviceType>::~ComputeGaussianGridLocalKokkos()
 {
-  //printf(">>> ComputeGaussianGridLocalKokkos destruct begin, copymode %d\n", copymode);
   if (copymode) return;
 
   memoryKK->destroy_kokkos(k_cutsq,cutsq);
   memoryKK->destroy_kokkos(k_alocal,alocal);
   //gridlocal_allocated = 0;
 
-  //printf(">>> ComputeGaussianGridLocalKokkos end\n");
 }
 
 /* ---------------------------------------------------------------------- */
@@ -125,25 +106,12 @@ template<class DeviceType>
 void ComputeGaussianGridLocalKokkos<DeviceType>::setup()
 {
 
-  // Do not call ComputeGrid::setup(), we don't wanna allocate the grid array there.
-  // Instead, call ComputeGrid::set_grid_global and set_grid_local to set the n indices.
-
-  //ComputeGrid::set_grid_global();
-  //ComputeGrid::set_grid_local();
   ComputeGridLocal::setup();
 
   // allocate arrays
-  //printf(">>> rows cols kokkos init: %d %d\n", size_local_rows, size_local_cols);
   memoryKK->create_kokkos(k_alocal, alocal, size_local_rows, size_local_cols, "grid:alocal");
-
-  //gridlocal_allocated = 1;
-  //array = gridall;
-
   array_local = alocal;
-
   d_alocal = k_alocal.template view<DeviceType>();
-  //d_grid = k_grid.template view<DeviceType>();
-  //d_gridall = k_gridall.template view<DeviceType>();
 
 }
 
@@ -160,8 +128,6 @@ void ComputeGaussianGridLocalKokkos<DeviceType>::init()
 template<class DeviceType>
 void ComputeGaussianGridLocalKokkos<DeviceType>::compute_local()
 {
-  //printf(">>> compute_local Kokkos begin\n");
-
   if (host_flag) {
     return;
   }
@@ -202,11 +168,6 @@ void ComputeGaussianGridLocalKokkos<DeviceType>::compute_local()
     team_size_default = 1; // cost will increase with increasing team size //32;//max_neighs;
 
   if (triclinic){
-    /*
-    xgrid[0] = domain->h[0]*xgrid[0] + domain->h[5]*xgrid[1] + domain->h[4]*xgrid[2] + domain->boxlo[0];
-    xgrid[1] = domain->h[1]*xgrid[1] + domain->h[3]*xgrid[2] + domain->boxlo[1];
-    xgrid[2] = domain->h[2]*xgrid[2] + domain->boxlo[2];
-    */
     h0 = domain->h[0];
     h1 = domain->h[1];
     h2 = domain->h[2];
@@ -228,9 +189,7 @@ void ComputeGaussianGridLocalKokkos<DeviceType>::compute_local()
       int vector_length = vector_length_default;
       int team_size = team_size_default;
       check_team_size_for<TagComputeGaussianGridLocalNeigh>(chunk_size,team_size,vector_length);
-      //printf(">>> Check 1 %d %d %d\n", chunk_size, team_size, vector_length);
       typename Kokkos::TeamPolicy<DeviceType, TagComputeGaussianGridLocalNeigh> policy_neigh(chunk_size,team_size,vector_length);
-      //printf(">>> Check 2\n");
       Kokkos::parallel_for("ComputeGaussianGridLocalNeigh",policy_neigh,*this);
     }
 
@@ -243,8 +202,6 @@ void ComputeGaussianGridLocalKokkos<DeviceType>::compute_local()
   k_alocal.template modify<DeviceType>();
   k_alocal.template sync<LMPHostType>();
 
-  //printf(">>> k_alocal: %f\n", k_alocal.h_view(0,6));
-
 }
 
 /* ---------------------------------------------------------------------- */
@@ -254,7 +211,6 @@ KOKKOS_INLINE_FUNCTION
 void ComputeGaussianGridLocalKokkos<DeviceType>::operator() (TagComputeGaussianGridLocalNeigh,const typename Kokkos::TeamPolicy<DeviceType, TagComputeGaussianGridLocalNeigh>::member_type& team) const
 {
   const int ii = team.league_rank();
-  //printf("%d\n", ii);
 
   if (ii >= chunk_size) return;
 
@@ -284,7 +240,6 @@ void ComputeGaussianGridLocalKokkos<DeviceType>::operator() (TagComputeGaussianG
 
   // index ii already captures the proper grid point
   //int igrid = iz * (nx * ny) + iy * nx + ix;
-  //printf("%d %d\n", ii, igrid);
 
   // grid2x converts igrid to ix,iy,iz like we've done before
   // multiply grid integers by grid spacing delx, dely, delz
@@ -302,11 +257,6 @@ void ComputeGaussianGridLocalKokkos<DeviceType>::operator() (TagComputeGaussianG
     // Because calling a __host__ function("lamda2x") from a __host__ __device__ function("operator()") is not allowed
 
     // Using domainKK-> gives segfault, use domain-> instead since we're just accessing floats.
-    /*
-    xgrid[0] = domain->h[0]*xgrid[0] + domain->h[5]*xgrid[1] + domain->h[4]*xgrid[2] + domain->boxlo[0];
-    xgrid[1] = domain->h[1]*xgrid[1] + domain->h[3]*xgrid[2] + domain->boxlo[1];
-    xgrid[2] = domain->h[2]*xgrid[2] + domain->boxlo[2];
-    */
     xgrid[0] = h0*xgrid[0] + h5*xgrid[1] + h4*xgrid[2] + lo0;
     xgrid[1] = h1*xgrid[1] + h3*xgrid[2] + lo1;
     xgrid[2] = h2*xgrid[2] + lo2;
@@ -348,13 +298,10 @@ void ComputeGaussianGridLocalKokkos<DeviceType>::operator() (TagComputeGaussianG
     const F_FLOAT rsq = dx*dx + dy*dy + dz*dz;
 
     if (rsq < rnd_cutsq(jtype, jtype) ) {
-      //printf("%f %f\n", d_prefacelem(jtype-1), d_argfacelem(jtype-1));
       int icol = size_local_cols_base + jtype - 1;
       d_alocal(igrid, icol) += d_prefacelem(jtype-1) * exp(-rsq * d_argfacelem(jtype-1));
     }
   }
-
-  //printf("%f\n", d_alocal(igrid, 6));
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/KOKKOS/compute_gaussian_grid_local_kokkos.h b/src/KOKKOS/compute_gaussian_grid_local_kokkos.h
index deb5eaa8cb..34e12bc4af 100644
--- a/src/KOKKOS/compute_gaussian_grid_local_kokkos.h
+++ b/src/KOKKOS/compute_gaussian_grid_local_kokkos.h
@@ -58,8 +58,6 @@ template <class DeviceType> class ComputeGaussianGridLocalKokkos : public Comput
   void operator() (TagComputeGaussianGridLocalNeigh, const typename Kokkos::TeamPolicy<DeviceType, TagComputeGaussianGridLocalNeigh>::member_type& team) const;
 
  private:
-  //double adof, mvv2e, mv2d, boltz;
-
   Kokkos::View<double*, DeviceType> d_radelem;              // element radii
   Kokkos::View<double*, DeviceType> d_sigmaelem;
   Kokkos::View<double*, DeviceType> d_prefacelem;
@@ -73,21 +71,6 @@ template <class DeviceType> class ComputeGaussianGridLocalKokkos : public Comput
       Kokkos::MemoryTraits<Kokkos::RandomAccess> > t_fparams_rnd;
   t_fparams_rnd rnd_cutsq;
 
-  /*
-  typename AT::t_x_array x;
-  typename AT::t_v_array v;
-  typename ArrayTypes<DeviceType>::t_float_1d rmass;
-  typename ArrayTypes<DeviceType>::t_float_1d mass;
-  typename ArrayTypes<DeviceType>::t_int_1d type;
-  typename ArrayTypes<DeviceType>::t_int_1d mask;
-  */
-
-  //typename AT::t_neighbors_2d d_neighbors;
-  //typename AT::t_int_1d d_ilist;
-  //typename AT::t_int_1d d_numneigh;
-
-  //DAT::tdual_float_2d k_result;
-  //typename AT::t_float_2d d_result;
 
   int max_neighs, inum, chunk_size, chunk_offset;
   int host_flag;
@@ -103,11 +86,6 @@ template <class DeviceType> class ComputeGaussianGridLocalKokkos : public Comput
   typename AT::t_float_2d d_alocal;
 
   // triclinic vars
-  /*
-  xgrid[0] = domain->h[0]*xgrid[0] + domain->h[5]*xgrid[1] + domain->h[4]*xgrid[2] + domain->boxlo[0];
-  xgrid[1] = domain->h[1]*xgrid[1] + domain->h[3]*xgrid[2] + domain->boxlo[1];
-  xgrid[2] = domain->h[2]*xgrid[2] + domain->boxlo[2];
-  */
   double h0, h1, h2, h3, h4, h5;
   double lo0, lo1, lo2;
 };
diff --git a/src/KOKKOS/compute_sna_grid_kokkos.cpp b/src/KOKKOS/compute_sna_grid_kokkos.cpp
index 8a05ba7901..197234cf1d 100644
--- a/src/KOKKOS/compute_sna_grid_kokkos.cpp
+++ b/src/KOKKOS/compute_sna_grid_kokkos.cpp
@@ -23,59 +23,3 @@ template class ComputeSNAGridKokkosHost<LMPHostType>;
 #endif
 
 }
-
-
-
-
-// The following chunk will compile but we're gonna try a wrapper approach like pair snap.
-/*
-#include "compute_sna_grid_kokkos.h"
-
-#include "atom_kokkos.h"
-#include "atom_masks.h"
-#include "comm.h"
-#include "error.h"
-#include "memory_kokkos.h"
-#include "modify.h"
-#include "neigh_list.h"
-#include "neigh_request.h"
-#include "neighbor_kokkos.h"
-#include "sna_kokkos.h"
-#include "update.h"
-
-using namespace LAMMPS_NS;
-
-// ----------------------------------------------------------------------
-
-template<class DeviceType>
-ComputeSNAGridKokkos<DeviceType>::ComputeSNAGridKokkos(LAMMPS *lmp, int narg, char **arg) :
-  ComputeSNAGrid(lmp, narg, arg)
-{
-
-  printf("^^^ inside ComputeSNAGridKokkos constructor\n");
-  kokkosable = 1;
-  atomKK = (AtomKokkos *) atom;
-  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
-  datamask_read = EMPTY_MASK;
-  datamask_modify = EMPTY_MASK;
-
-}
-
-// ----------------------------------------------------------------------
-
-template<class DeviceType>
-ComputeSNAGridKokkos<DeviceType>::~ComputeSNAGridKokkos()
-{
-  if (copymode) return;
-
-
-}
-
-namespace LAMMPS_NS {
-template class ComputeSNAGridKokkos<LMPDeviceType>;
-#ifdef LMP_KOKKOS_GPU
-template class ComputeSNAGridKokkos<LMPHostType>;
-#endif
-}
-*/
-
diff --git a/src/KOKKOS/compute_sna_grid_kokkos.h b/src/KOKKOS/compute_sna_grid_kokkos.h
index 5a81309a4e..8a7d87acbb 100644
--- a/src/KOKKOS/compute_sna_grid_kokkos.h
+++ b/src/KOKKOS/compute_sna_grid_kokkos.h
@@ -29,38 +29,13 @@ ComputeStyle(sna/grid/kk/host,ComputeSNAGridKokkosDevice<LMPHostType>);
 
 #include "compute_sna_grid.h"
 #include "kokkos_type.h"
-//#include "pair_snap.h"
-//#include "kokkos_type.h"
-//#include "neigh_list_kokkos.h"
 #include "sna_kokkos.h"
-//#include "pair_kokkos.h"
 
 namespace LAMMPS_NS {
 
 // Routines for both the CPU and GPU backend
-//template<int NEIGHFLAG, int EVFLAG>
-//struct TagPairSNAPComputeForce{};
-
 
 // GPU backend only
-/*
-struct TagPairSNAPComputeNeigh{};
-struct TagPairSNAPComputeCayleyKlein{};
-struct TagPairSNAPPreUi{};
-struct TagPairSNAPComputeUiSmall{}; // more parallelism, more divergence
-struct TagPairSNAPComputeUiLarge{}; // less parallelism, no divergence
-struct TagPairSNAPTransformUi{}; // re-order ulisttot from SoA to AoSoA, zero ylist
-struct TagPairSNAPComputeZi{};
-struct TagPairSNAPBeta{};
-struct TagPairSNAPComputeBi{};
-struct TagPairSNAPComputeYi{};
-struct TagPairSNAPComputeYiWithZlist{};
-template<int dir>
-struct TagPairSNAPComputeFusedDeidrjSmall{}; // more parallelism, more divergence
-template<int dir>
-struct TagPairSNAPComputeFusedDeidrjLarge{}; // less parallelism, no divergence
-*/
-//struct TagPairSNAPPreUi{};
 struct TagCSNAGridComputeNeigh{};
 struct TagCSNAGridComputeCayleyKlein{};
 struct TagCSNAGridPreUi{};
@@ -70,26 +45,11 @@ struct TagCSNAGridTransformUi{}; // re-order ulisttot from SoA to AoSoA, zero yl
 template <bool chemsnap> struct TagCSNAGridComputeZi{};
 template <bool chemsnap> struct TagCSNAGridComputeBi{};
 struct TagCSNAGridLocalFill{}; // fill the gridlocal array
-//struct TagCSNAGridLocalFill2{}; // fill the gridlocal array using same kinda loop as ComputeForce
 
 struct TagComputeSNAGridLoop{};
 struct TagComputeSNAGrid3D{};
-//struct TagCSNAGridTeam{};
 
 // CPU backend only
-/*
-struct TagPairSNAPComputeNeighCPU{};
-struct TagPairSNAPPreUiCPU{};
-struct TagPairSNAPComputeUiCPU{};
-struct TagPairSNAPTransformUiCPU{};
-struct TagPairSNAPComputeZiCPU{};
-struct TagPairSNAPBetaCPU{};
-struct TagPairSNAPComputeBiCPU{};
-struct TagPairSNAPZeroYiCPU{};
-struct TagPairSNAPComputeYiCPU{};
-struct TagPairSNAPComputeDuidrjCPU{};
-struct TagPairSNAPComputeDeidrjCPU{};
-*/
 struct TagComputeSNAGridLoopCPU{};
 
 //template<class DeviceType>
@@ -180,7 +140,6 @@ class ComputeSNAGridKokkos : public ComputeSNAGrid {
 
   // operator function for example team policy
   //KOKKOS_INLINE_FUNCTION
-  //void operator() (TagCSNAGridTeam, const typename Kokkos::TeamPolicy<DeviceType, TagCSNAGridTeam>::member_type& team) const;
 
   KOKKOS_INLINE_FUNCTION
   void operator() (TagComputeSNAGridLoop, const int& ) const;
@@ -191,9 +150,6 @@ class ComputeSNAGridKokkos : public ComputeSNAGrid {
   KOKKOS_INLINE_FUNCTION
   void operator() (TagCSNAGridComputeNeigh,const typename Kokkos::TeamPolicy<DeviceType, TagCSNAGridComputeNeigh>::member_type& team) const;
 
-  // PrintNeigh
-  //void operator() (TagPrintNeigh,const typename Kokkos::TeamPolicy<DeviceType, TagPrintNeigh>::member_type& team) const;
-
   // 3D case - used by parallel_for
   KOKKOS_INLINE_FUNCTION
   void operator()(TagComputeSNAGrid3D, const int& iz, const int& iy, const int& ix) const;
@@ -294,11 +250,6 @@ class ComputeSNAGridKokkos : public ComputeSNAGrid {
   class DomainKokkos *domainKK;
 
   // triclinic vars
-  /*
-  xgrid[0] = domain->h[0]*xgrid[0] + domain->h[5]*xgrid[1] + domain->h[4]*xgrid[2] + domain->boxlo[0];
-  xgrid[1] = domain->h[1]*xgrid[1] + domain->h[3]*xgrid[2] + domain->boxlo[1];
-  xgrid[2] = domain->h[2]*xgrid[2] + domain->boxlo[2];
-  */
   double h0, h1, h2, h3, h4, h5;
   double lo0, lo1, lo2;
 
@@ -344,45 +295,3 @@ class ComputeSNAGridKokkosHost : public ComputeSNAGridKokkos<DeviceType, SNAP_KO
 
 #endif
 #endif
-
-// The following will compile with the chunk in cpp file but we're gonna try wrapper like pair snap.
-/*
-#ifdef COMPUTE_CLASS
-// clang-format off
-ComputeStyle(sna/grid/kk,ComputeSNAGridKokkos<LMPDeviceType>);
-ComputeStyle(sna/grid/kk/device,ComputeSNAGridKokkos<LMPDeviceType>);
-ComputeStyle(sna/grid/kk/host,ComputeSNAGridKokkos<LMPHostType>);
-// clang-format on
-#else
-
-// clang-format off
-#ifndef LMP_COMPUTE_SNA_GRID_KOKKOS_H
-#define LMP_COMPUTE_SNA_GRID_KOKKOS_H
-
-#include "compute_sna_grid.h"
-#include "kokkos_type.h"
-
-namespace LAMMPS_NS {
-
-//template<int CSTYLE, int NCOL>
-//struct TagComputeCoordAtom{};
-
-template<class DeviceType>
-class ComputeSNAGridKokkos : public ComputeSNAGrid {
- public:
-  typedef DeviceType device_type;
-  typedef ArrayTypes<DeviceType> AT;
-
-  ComputeSNAGridKokkos(class LAMMPS *, int, char **);
-  ~ComputeSNAGridKokkos() override;
-
- private:
-
-};
-
-}
-
-#endif
-#endif
-*/
-
diff --git a/src/KOKKOS/compute_sna_grid_kokkos_impl.h b/src/KOKKOS/compute_sna_grid_kokkos_impl.h
index 432dbe9f98..665a1b67e7 100644
--- a/src/KOKKOS/compute_sna_grid_kokkos_impl.h
+++ b/src/KOKKOS/compute_sna_grid_kokkos_impl.h
@@ -27,7 +27,6 @@
 #include "neigh_list.h"
 #include "neigh_request.h"
 #include "neighbor_kokkos.h"
-//#include "sna_kokkos.h"
 #include "domain.h"
 #include "domain_kokkos.h"
 #include "sna.h"
@@ -131,14 +130,10 @@ ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::ComputeSNAGridKokkos
 template<class DeviceType, typename real_type, int vector_length>
 ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::~ComputeSNAGridKokkos()
 {
-  //printf(">>> ComputeSNAGridKokkos destruct begin copymode %d\n", copymode);
   if (copymode) return;
-  //printf(">>> After copymode\n");
 
   memoryKK->destroy_kokkos(k_cutsq,cutsq);
-  //memoryKK->destroy_kokkos(k_grid,grid);
   memoryKK->destroy_kokkos(k_gridall, gridall);
-  //memoryKK->destroy_kokkos(k_gridlocal, gridlocal);
 }
 
 // Setup
@@ -161,7 +156,6 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::setup()
   array = gridall;
 
   d_gridlocal = k_gridlocal.template view<DeviceType>();
-  //d_grid = k_grid.template view<DeviceType>();
   d_gridall = k_gridall.template view<DeviceType>();
 }
 
@@ -199,23 +193,14 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::compute_array()
 
   // "chunksize" variable is default 32768 in compute_sna_grid.cpp, and set by user
   // `total_range` is the number of grid points which may be larger than chunk size.
-  //printf(">>> total_range: %d\n", total_range);
   chunk_size = MIN(chunksize, total_range);
   chunk_offset = 0;
-  //snaKK.grow_rij(chunk_size, ntotal);
   snaKK.grow_rij(chunk_size, max_neighs);
 
-  //chunk_size = total_range;
-
   // Pre-compute ceil(chunk_size / vector_length) for code cleanliness
   const int chunk_size_div = (chunk_size + vector_length - 1) / vector_length;
 
   if (triclinic) {
-    /*
-    xgrid[0] = domain->h[0]*xgrid[0] + domain->h[5]*xgrid[1] + domain->h[4]*xgrid[2] + domain->boxlo[0];
-    xgrid[1] = domain->h[1]*xgrid[1] + domain->h[3]*xgrid[2] + domain->boxlo[1];
-    xgrid[2] = domain->h[2]*xgrid[2] + domain->boxlo[2];
-    */
     h0 = domain->h[0];
     h1 = domain->h[1];
     h2 = domain->h[2];
@@ -232,7 +217,6 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::compute_array()
     if (chunk_size > total_range - chunk_offset)
       chunk_size = total_range - chunk_offset;
 
-    //printf(">>> chunk_offset: %d\n", chunk_offset);
 
     //ComputeNeigh
     {
@@ -333,9 +317,6 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::compute_array()
   k_gridlocal.template modify<DeviceType>();
   k_gridlocal.template sync<LMPHostType>();
 
-  //k_grid.template modify<DeviceType>();
-  //k_grid.template sync<LMPHostType>();
-
   k_gridall.template modify<DeviceType>();
   k_gridall.template sync<LMPHostType>();
 }
@@ -396,7 +377,6 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
 
   // index ii already captures the proper grid point
   //int igrid = iz * (nx * ny) + iy * nx + ix;
-  //printf("%d %d\n", ii, igrid);
 
   // grid2x converts igrid to ix,iy,iz like we've done before
   // multiply grid integers by grid spacing delx, dely, delz
@@ -414,11 +394,6 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
     // Because calling a __host__ function("lamda2x") from a __host__ __device__ function("operator()") is not allowed
 
     // Using domainKK-> gives segfault, use domain-> instead since we're just accessing floats.
-    /*
-    xgrid[0] = domain->h[0]*xgrid[0] + domain->h[5]*xgrid[1] + domain->h[4]*xgrid[2] + domain->boxlo[0];
-    xgrid[1] = domain->h[1]*xgrid[1] + domain->h[3]*xgrid[2] + domain->boxlo[1];
-    xgrid[2] = domain->h[2]*xgrid[2] + domain->boxlo[2];
-    */
     xgrid[0] = h0*xgrid[0] + h5*xgrid[1] + h4*xgrid[2] + lo0;
     xgrid[1] = h1*xgrid[1] + h3*xgrid[2] + lo1;
     xgrid[2] = h2*xgrid[2] + lo2;
@@ -436,14 +411,6 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
   if (chemflag) ielem = d_map[itype];
   //const double radi = d_radelem[ielem];
 
-  // We need a DomainKokkos::lamda2x parallel for loop here, but let's ignore for now.
-  // The purpose here is to transform for triclinic boxes.
-  /*
-  if (triclinic){
-    printf("We are triclinic %f %f %f\n", xtmp, ytmp, ztmp);
-  }
-  */
-
   // Compute the number of neighbors, store rsq
   int ninside = 0;
 
@@ -464,29 +431,6 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
       ninside++;
   }
 
-  /*
-  Kokkos::parallel_reduce(Kokkos::ThreadVectorRange(team,ntotal),
-    [&] (const int j, int& count) {
-    const F_FLOAT dx = x(j,0) - xtmp;
-    const F_FLOAT dy = x(j,1) - ytmp;
-    const F_FLOAT dz = x(j,2) - ztmp;
-
-    int jtype = type(j);
-    const F_FLOAT rsq = dx*dx + dy*dy + dz*dz;
-
-    // don't include atoms that share location with grid point
-    if (rsq >= rnd_cutsq(itype,jtype) || rsq < 1e-20) {
-      jtype = -1; // use -1 to signal it's outside the radius
-    }
-
-    type_cache[j] = jtype;
-
-    if (jtype >= 0)
-     count++;
-
-  }, ninside);
-  */
-
   d_ninside(ii) = ninside;
 
   // TODO: Adjust for multi-element, currently we set jelem = 0 regardless of type.
@@ -521,75 +465,6 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
       offset++;
     }
   }
-
-  /*
-  int offset = 0;
-  for (int j = 0; j < ntotal; j++){
-    const int jtype = type_cache[j];
-    if (jtype >= 0) {
-      printf(">>> offset: %d\n", offset);
-      const F_FLOAT dx = x(j,0) - xtmp;
-      const F_FLOAT dy = x(j,1) - ytmp;
-      const F_FLOAT dz = x(j,2) - ztmp;
-      int jtype = type(j);
-      int jelem = 0;
-      if (chemflag) jelem = d_map[jtype];
-      snaKK.rij(ii,offset,0) = static_cast<real_type>(dx);
-      snaKK.rij(ii,offset,1) = static_cast<real_type>(dy);
-      snaKK.rij(ii,offset,2) = static_cast<real_type>(dz);
-      // pair snap uses jelem here, but we use jtype, see compute_sna_grid.cpp
-      // actually since the views here have values starting at 0, let's use jelem
-      snaKK.wj(ii,offset) = static_cast<real_type>(d_wjelem[jelem]);
-      snaKK.rcutij(ii,offset) = static_cast<real_type>((2.0 * d_radelem[jelem])*rcutfac);
-      snaKK.inside(ii,offset) = j;
-      if (switchinnerflag) {
-        snaKK.sinnerij(ii,offset) = 0.5*(d_sinnerelem[ielem] + d_sinnerelem[jelem]);
-        snaKK.dinnerij(ii,offset) = 0.5*(d_dinnerelem[ielem] + d_dinnerelem[jelem]);
-      }
-      if (chemflag)
-        snaKK.element(ii,offset) = jelem;
-      else
-        snaKK.element(ii,offset) = 0;
-      offset++;
-    }
-  }
-  */
-
-  /*
-  Kokkos::parallel_scan(Kokkos::ThreadVectorRange(team,ntotal),
-    [&] (const int j, int& offset, bool final) {
-
-    const int jtype = type_cache[j];
-
-    if (jtype >= 0) {
-      if (final) {
-        const F_FLOAT dx = x(j,0) - xtmp;
-        const F_FLOAT dy = x(j,1) - ytmp;
-        const F_FLOAT dz = x(j,2) - ztmp;
-        int jtype = type(j);
-        int jelem = 0;
-        if (chemflag) jelem = d_map[jtype];
-        snaKK.rij(ii,offset,0) = static_cast<real_type>(dx);
-        snaKK.rij(ii,offset,1) = static_cast<real_type>(dy);
-        snaKK.rij(ii,offset,2) = static_cast<real_type>(dz);
-        // pair snap uses jelem here, but we use jtype, see compute_sna_grid.cpp
-        // actually since the views here have values starting at 0, let's use jelem
-        snaKK.wj(ii,offset) = static_cast<real_type>(d_wjelem[jelem]);
-        snaKK.rcutij(ii,offset) = static_cast<real_type>((2.0 * d_radelem[jelem])*rcutfac);
-        snaKK.inside(ii,offset) = j;
-        if (switchinnerflag) {
-          snaKK.sinnerij(ii,offset) = 0.5*(d_sinnerelem[ielem] + d_sinnerelem[jelem]);
-          snaKK.dinnerij(ii,offset) = 0.5*(d_dinnerelem[ielem] + d_dinnerelem[jelem]);
-        }
-        if (chemflag)
-          snaKK.element(ii,offset) = jelem;
-        else
-          snaKK.element(ii,offset) = 0;
-      }
-      offset++;
-    }
-  });
-  */
 }
 
 /* ----------------------------------------------------------------------
@@ -821,11 +696,6 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
     // Because calling a __host__ function("lamda2x") from a __host__ __device__ function("operator()") is not allowed
 
     // Using domainKK-> gives segfault, use domain-> instead since we're just accessing floats.
-    /*
-    xgrid[0] = domain->h[0]*xgrid[0] + domain->h[5]*xgrid[1] + domain->h[4]*xgrid[2] + domain->boxlo[0];
-    xgrid[1] = domain->h[1]*xgrid[1] + domain->h[3]*xgrid[2] + domain->boxlo[1];
-    xgrid[2] = domain->h[2]*xgrid[2] + domain->boxlo[2];
-    */
     xgrid[0] = h0*xgrid[0] + h5*xgrid[1] + h4*xgrid[2] + lo0;
     xgrid[1] = h1*xgrid[1] + h3*xgrid[2] + lo1;
     xgrid[2] = h2*xgrid[2] + lo2;
diff --git a/src/KOKKOS/compute_sna_grid_local_kokkos.cpp b/src/KOKKOS/compute_sna_grid_local_kokkos.cpp
index 087dbc5fd5..3835a56bf8 100644
--- a/src/KOKKOS/compute_sna_grid_local_kokkos.cpp
+++ b/src/KOKKOS/compute_sna_grid_local_kokkos.cpp
@@ -23,59 +23,3 @@ template class ComputeSNAGridLocalKokkosHost<LMPHostType>;
 #endif
 
 }
-
-
-
-
-// The following chunk will compile but we're gonna try a wrapper approach like pair snap.
-/*
-#include "compute_sna_grid_kokkos.h"
-
-#include "atom_kokkos.h"
-#include "atom_masks.h"
-#include "comm.h"
-#include "error.h"
-#include "memory_kokkos.h"
-#include "modify.h"
-#include "neigh_list.h"
-#include "neigh_request.h"
-#include "neighbor_kokkos.h"
-#include "sna_kokkos.h"
-#include "update.h"
-
-using namespace LAMMPS_NS;
-
-// ----------------------------------------------------------------------
-
-template<class DeviceType>
-ComputeSNAGridKokkos<DeviceType>::ComputeSNAGridKokkos(LAMMPS *lmp, int narg, char **arg) :
-  ComputeSNAGrid(lmp, narg, arg)
-{
-
-  printf("^^^ inside ComputeSNAGridKokkos constructor\n");
-  kokkosable = 1;
-  atomKK = (AtomKokkos *) atom;
-  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
-  datamask_read = EMPTY_MASK;
-  datamask_modify = EMPTY_MASK;
-
-}
-
-// ----------------------------------------------------------------------
-
-template<class DeviceType>
-ComputeSNAGridKokkos<DeviceType>::~ComputeSNAGridKokkos()
-{
-  if (copymode) return;
-
-
-}
-
-namespace LAMMPS_NS {
-template class ComputeSNAGridKokkos<LMPDeviceType>;
-#ifdef LMP_KOKKOS_GPU
-template class ComputeSNAGridKokkos<LMPHostType>;
-#endif
-}
-*/
-
diff --git a/src/KOKKOS/compute_sna_grid_local_kokkos.h b/src/KOKKOS/compute_sna_grid_local_kokkos.h
index 754d4e36af..2ffc050b2d 100644
--- a/src/KOKKOS/compute_sna_grid_local_kokkos.h
+++ b/src/KOKKOS/compute_sna_grid_local_kokkos.h
@@ -29,38 +29,13 @@ ComputeStyle(sna/grid/local/kk/host,ComputeSNAGridLocalKokkosDevice<LMPHostType>
 
 #include "compute_sna_grid_local.h"
 #include "kokkos_type.h"
-//#include "pair_snap.h"
-//#include "kokkos_type.h"
-//#include "neigh_list_kokkos.h"
 #include "sna_kokkos.h"
-//#include "pair_kokkos.h"
 
 namespace LAMMPS_NS {
 
 // Routines for both the CPU and GPU backend
-//template<int NEIGHFLAG, int EVFLAG>
-//struct TagPairSNAPComputeForce{};
-
 
 // GPU backend only
-/*
-struct TagPairSNAPComputeNeigh{};
-struct TagPairSNAPComputeCayleyKlein{};
-struct TagPairSNAPPreUi{};
-struct TagPairSNAPComputeUiSmall{}; // more parallelism, more divergence
-struct TagPairSNAPComputeUiLarge{}; // less parallelism, no divergence
-struct TagPairSNAPTransformUi{}; // re-order ulisttot from SoA to AoSoA, zero ylist
-struct TagPairSNAPComputeZi{};
-struct TagPairSNAPBeta{};
-struct TagPairSNAPComputeBi{};
-struct TagPairSNAPComputeYi{};
-struct TagPairSNAPComputeYiWithZlist{};
-template<int dir>
-struct TagPairSNAPComputeFusedDeidrjSmall{}; // more parallelism, more divergence
-template<int dir>
-struct TagPairSNAPComputeFusedDeidrjLarge{}; // less parallelism, no divergence
-*/
-//struct TagPairSNAPPreUi{};
 struct TagCSNAGridLocalComputeNeigh{};
 struct TagCSNAGridLocalComputeCayleyKlein{};
 struct TagCSNAGridLocalPreUi{};
@@ -70,25 +45,11 @@ struct TagCSNAGridLocalTransformUi{}; // re-order ulisttot from SoA to AoSoA, ze
 template <bool chemsnap> struct TagCSNAGridLocalComputeZi{};
 template <bool chemsnap> struct TagCSNAGridLocalComputeBi{};
 struct TagCSNAGridLocal2Fill{}; // fill the gridlocal array
-//struct TagCSNAGridLocalFill2{}; // fill the gridlocal array using same kinda loop as ComputeForce
 
 struct TagComputeSNAGridLocalLoop{};
 struct TagComputeSNAGridLocal3D{};
 
 // CPU backend only
-/*
-struct TagPairSNAPComputeNeighCPU{};
-struct TagPairSNAPPreUiCPU{};
-struct TagPairSNAPComputeUiCPU{};
-struct TagPairSNAPTransformUiCPU{};
-struct TagPairSNAPComputeZiCPU{};
-struct TagPairSNAPBetaCPU{};
-struct TagPairSNAPComputeBiCPU{};
-struct TagPairSNAPZeroYiCPU{};
-struct TagPairSNAPComputeYiCPU{};
-struct TagPairSNAPComputeDuidrjCPU{};
-struct TagPairSNAPComputeDeidrjCPU{};
-*/
 struct TagComputeSNAGridLocalLoopCPU{};
 
 //template<class DeviceType>
@@ -184,9 +145,6 @@ class ComputeSNAGridLocalKokkos : public ComputeSNAGridLocal {
   KOKKOS_INLINE_FUNCTION
   void operator() (TagCSNAGridLocalComputeNeigh,const typename Kokkos::TeamPolicy<DeviceType, TagCSNAGridLocalComputeNeigh>::member_type& team) const;
 
-  // PrintNeigh
-  //void operator() (TagPrintNeigh,const typename Kokkos::TeamPolicy<DeviceType, TagPrintNeigh>::member_type& team) const;
-
   // 3D case - used by parallel_for
   KOKKOS_INLINE_FUNCTION
   void operator()(TagComputeSNAGridLocal3D, const int& iz, const int& iy, const int& ix) const;
@@ -274,16 +232,6 @@ class ComputeSNAGridLocalKokkos : public ComputeSNAGridLocal {
   DAT::tdual_float_2d k_alocal;
   typename AT::t_float_2d d_alocal;
 
-  /*
-  DAT::tdual_float_2d k_grid;
-  DAT::tdual_float_2d k_gridall;
-  typename AT::t_float_2d d_grid;
-  typename AT::t_float_2d d_gridall;
-
-  DAT::tdual_float_4d k_gridlocal;
-  typename AT::t_float_4d d_gridlocal;
-  */
-
 
   // Utility routine which wraps computing per-team scratch size requirements for
   // ComputeNeigh, ComputeUi, and ComputeFusedDeidrj
@@ -293,11 +241,6 @@ class ComputeSNAGridLocalKokkos : public ComputeSNAGridLocal {
   class DomainKokkos *domainKK;
 
   // triclinic vars
-  /*
-  xgrid[0] = domain->h[0]*xgrid[0] + domain->h[5]*xgrid[1] + domain->h[4]*xgrid[2] + domain->boxlo[0];
-  xgrid[1] = domain->h[1]*xgrid[1] + domain->h[3]*xgrid[2] + domain->boxlo[1];
-  xgrid[2] = domain->h[2]*xgrid[2] + domain->boxlo[2];
-  */
   double h0, h1, h2, h3, h4, h5;
   double lo0, lo1, lo2;
 
@@ -320,7 +263,6 @@ class ComputeSNAGridLocalKokkosDevice : public ComputeSNAGridLocalKokkos<DeviceT
   ComputeSNAGridLocalKokkosDevice(class LAMMPS *, int, char **);
 
   void compute_local() override;
-  //void setup() override;
 
 };
 
diff --git a/src/KOKKOS/compute_sna_grid_local_kokkos_impl.h b/src/KOKKOS/compute_sna_grid_local_kokkos_impl.h
index 434db594ef..734706d2a3 100644
--- a/src/KOKKOS/compute_sna_grid_local_kokkos_impl.h
+++ b/src/KOKKOS/compute_sna_grid_local_kokkos_impl.h
@@ -27,7 +27,6 @@
 #include "neigh_list.h"
 #include "neigh_request.h"
 #include "neighbor_kokkos.h"
-//#include "sna_kokkos.h"
 #include "domain.h"
 #include "domain_kokkos.h"
 #include "sna.h"
@@ -131,15 +130,10 @@ ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::ComputeSNAGridL
 template<class DeviceType, typename real_type, int vector_length>
 ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::~ComputeSNAGridLocalKokkos()
 {
-  //printf(">>> ComputeSNAGridLocalKokkos destruct begin copymode %d\n", copymode);
   if (copymode) return;
-  //printf(">>> After copymode\n");
 
   memoryKK->destroy_kokkos(k_cutsq,cutsq);
   memoryKK->destroy_kokkos(k_alocal,alocal);
-  //memoryKK->destroy_kokkos(k_grid,grid);
-  //memoryKK->destroy_kokkos(k_gridall, gridall);
-  //memoryKK->destroy_kokkos(k_gridlocal, gridlocal);
 }
 
 // Setup
@@ -148,28 +142,11 @@ template<class DeviceType, typename real_type, int vector_length>
 void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::setup()
 {
 
-  // Do not call ComputeGrid::setup(), we don't wanna allocate the grid array there.
-  // Instead, call ComputeGrid::set_grid_global and set_grid_local to set the n indices.
-
-  //ComputeGrid::set_grid_global();
-  //ComputeGrid::set_grid_local();
-  //ComputeSNAGridLocal::setup();
   ComputeGridLocal::setup();
 
   // allocate arrays
-  //memoryKK->create_kokkos(k_gridall, gridall, size_array_rows, size_array_cols, "grid:gridall");
   memoryKK->create_kokkos(k_alocal, alocal, size_local_rows, size_local_cols, "grid:alocal");
-
-  // do not use or allocate gridlocal for now
-
-  //gridlocal_allocated = 0;
-  //array = gridall;
-
   array_local = alocal;
-
-  //d_gridlocal = k_gridlocal.template view<DeviceType>();
-  //d_grid = k_grid.template view<DeviceType>();
-  //d_gridall = k_gridall.template view<DeviceType>();
   d_alocal = k_alocal.template view<DeviceType>();
 }
 
@@ -183,8 +160,6 @@ void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::compute_lo
     return;
   }
 
-  //printf(">>> ComputeSNAGridLocalKokkos::compute_local begin\n");
-
   copymode = 1;
 
   zlen = nzhi-nzlo+1;
@@ -205,12 +180,10 @@ void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::compute_lo
 
   ntotal = atomKK->nlocal + atomKK->nghost;
   // Allocate view for number of neighbors per grid point
-  //printf(">>> total_range: %d\n", total_range);
   MemKK::realloc_kokkos(d_ninside,"ComputeSNAGridLocalKokkos:ninside",total_range);
 
   // "chunksize" variable is default 32768 in compute_sna_grid.cpp, and set by user
   // `total_range` is the number of grid points which may be larger than chunk size.
-  //printf(">>> total_range: %d\n", total_range);
   chunk_size = MIN(chunksize, total_range);
   chunk_offset = 0;
   //snaKK.grow_rij(chunk_size, ntotal);
@@ -222,11 +195,6 @@ void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::compute_lo
   const int chunk_size_div = (chunk_size + vector_length - 1) / vector_length;
 
   if (triclinic) {
-    /*
-    xgrid[0] = domain->h[0]*xgrid[0] + domain->h[5]*xgrid[1] + domain->h[4]*xgrid[2] + domain->boxlo[0];
-    xgrid[1] = domain->h[1]*xgrid[1] + domain->h[3]*xgrid[2] + domain->boxlo[1];
-    xgrid[2] = domain->h[2]*xgrid[2] + domain->boxlo[2];
-    */
     h0 = domain->h[0];
     h1 = domain->h[1];
     h2 = domain->h[2];
@@ -243,7 +211,6 @@ void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::compute_lo
     if (chunk_size > total_range - chunk_offset)
       chunk_size = total_range - chunk_offset;
 
-    //printf(">>> chunk_offset: %d\n", chunk_offset);
 
     //ComputeNeigh
     {
@@ -401,7 +368,6 @@ void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator()
 
   // index ii already captures the proper grid point
   //int igrid = iz * (nx * ny) + iy * nx + ix;
-  //printf("%d %d\n", ii, igrid);
 
   // grid2x converts igrid to ix,iy,iz like we've done before
   // multiply grid integers by grid spacing delx, dely, delz
@@ -419,11 +385,6 @@ void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator()
     // Because calling a __host__ function("lamda2x") from a __host__ __device__ function("operator()") is not allowed
 
     // Using domainKK-> gives segfault, use domain-> instead since we're just accessing floats.
-    /*
-    xgrid[0] = domain->h[0]*xgrid[0] + domain->h[5]*xgrid[1] + domain->h[4]*xgrid[2] + domain->boxlo[0];
-    xgrid[1] = domain->h[1]*xgrid[1] + domain->h[3]*xgrid[2] + domain->boxlo[1];
-    xgrid[2] = domain->h[2]*xgrid[2] + domain->boxlo[2];
-    */
     xgrid[0] = h0*xgrid[0] + h5*xgrid[1] + h4*xgrid[2] + lo0;
     xgrid[1] = h1*xgrid[1] + h3*xgrid[2] + lo1;
     xgrid[2] = h2*xgrid[2] + lo2;
@@ -454,14 +415,6 @@ void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator()
   if (chemflag) ielem = d_map[itype];
   //const double radi = d_radelem[ielem];
 
-  // We need a DomainKokkos::lamda2x parallel for loop here, but let's ignore for now.
-  // The purpose here is to transform for triclinic boxes.
-  /*
-  if (triclinic){
-    printf("We are triclinic %f %f %f\n", xtmp, ytmp, ztmp);
-  }
-  */
-
   // Compute the number of neighbors, store rsq
   int ninside = 0;
 
@@ -482,29 +435,6 @@ void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator()
       ninside++;
   }
 
-  /*
-  Kokkos::parallel_reduce(Kokkos::ThreadVectorRange(team,ntotal),
-    [&] (const int j, int& count) {
-    const F_FLOAT dx = x(j,0) - xtmp;
-    const F_FLOAT dy = x(j,1) - ytmp;
-    const F_FLOAT dz = x(j,2) - ztmp;
-
-    int jtype = type(j);
-    const F_FLOAT rsq = dx*dx + dy*dy + dz*dz;
-
-    // don't include atoms that share location with grid point
-    if (rsq >= rnd_cutsq(itype,jtype) || rsq < 1e-20) {
-      jtype = -1; // use -1 to signal it's outside the radius
-    }
-
-    type_cache[j] = jtype;
-
-    if (jtype >= 0)
-     count++;
-
-  }, ninside);
-  */
-
   d_ninside(ii) = ninside;
 
   // TODO: Adjust for multi-element, currently we set jelem = 0 regardless of type.
@@ -539,75 +469,6 @@ void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator()
       offset++;
     }
   }
-
-  /*
-  int offset = 0;
-  for (int j = 0; j < ntotal; j++){
-    const int jtype = type_cache[j];
-    if (jtype >= 0) {
-      printf(">>> offset: %d\n", offset);
-      const F_FLOAT dx = x(j,0) - xtmp;
-      const F_FLOAT dy = x(j,1) - ytmp;
-      const F_FLOAT dz = x(j,2) - ztmp;
-      int jtype = type(j);
-      int jelem = 0;
-      if (chemflag) jelem = d_map[jtype];
-      snaKK.rij(ii,offset,0) = static_cast<real_type>(dx);
-      snaKK.rij(ii,offset,1) = static_cast<real_type>(dy);
-      snaKK.rij(ii,offset,2) = static_cast<real_type>(dz);
-      // pair snap uses jelem here, but we use jtype, see compute_sna_grid.cpp
-      // actually since the views here have values starting at 0, let's use jelem
-      snaKK.wj(ii,offset) = static_cast<real_type>(d_wjelem[jelem]);
-      snaKK.rcutij(ii,offset) = static_cast<real_type>((2.0 * d_radelem[jelem])*rcutfac);
-      snaKK.inside(ii,offset) = j;
-      if (switchinnerflag) {
-        snaKK.sinnerij(ii,offset) = 0.5*(d_sinnerelem[ielem] + d_sinnerelem[jelem]);
-        snaKK.dinnerij(ii,offset) = 0.5*(d_dinnerelem[ielem] + d_dinnerelem[jelem]);
-      }
-      if (chemflag)
-        snaKK.element(ii,offset) = jelem;
-      else
-        snaKK.element(ii,offset) = 0;
-      offset++;
-    }
-  }
-  */
-
-  /*
-  Kokkos::parallel_scan(Kokkos::ThreadVectorRange(team,ntotal),
-    [&] (const int j, int& offset, bool final) {
-
-    const int jtype = type_cache[j];
-
-    if (jtype >= 0) {
-      if (final) {
-        const F_FLOAT dx = x(j,0) - xtmp;
-        const F_FLOAT dy = x(j,1) - ytmp;
-        const F_FLOAT dz = x(j,2) - ztmp;
-        int jtype = type(j);
-        int jelem = 0;
-        if (chemflag) jelem = d_map[jtype];
-        snaKK.rij(ii,offset,0) = static_cast<real_type>(dx);
-        snaKK.rij(ii,offset,1) = static_cast<real_type>(dy);
-        snaKK.rij(ii,offset,2) = static_cast<real_type>(dz);
-        // pair snap uses jelem here, but we use jtype, see compute_sna_grid.cpp
-        // actually since the views here have values starting at 0, let's use jelem
-        snaKK.wj(ii,offset) = static_cast<real_type>(d_wjelem[jelem]);
-        snaKK.rcutij(ii,offset) = static_cast<real_type>((2.0 * d_radelem[jelem])*rcutfac);
-        snaKK.inside(ii,offset) = j;
-        if (switchinnerflag) {
-          snaKK.sinnerij(ii,offset) = 0.5*(d_sinnerelem[ielem] + d_sinnerelem[jelem]);
-          snaKK.dinnerij(ii,offset) = 0.5*(d_dinnerelem[ielem] + d_dinnerelem[jelem]);
-        }
-        if (chemflag)
-          snaKK.element(ii,offset) = jelem;
-        else
-          snaKK.element(ii,offset) = 0;
-      }
-      offset++;
-    }
-  });
-  */
 }
 
 /* ----------------------------------------------------------------------
@@ -839,22 +700,11 @@ void ComputeSNAGridLocalKokkos<DeviceType, real_type, vector_length>::operator()
     // Because calling a __host__ function("lamda2x") from a __host__ __device__ function("operator()") is not allowed
 
     // Using domainKK-> gives segfault, use domain-> instead since we're just accessing floats.
-    /*
-    xgrid[0] = domain->h[0]*xgrid[0] + domain->h[5]*xgrid[1] + domain->h[4]*xgrid[2] + domain->boxlo[0];
-    xgrid[1] = domain->h[1]*xgrid[1] + domain->h[3]*xgrid[2] + domain->boxlo[1];
-    xgrid[2] = domain->h[2]*xgrid[2] + domain->boxlo[2];
-    */
     xgrid[0] = h0*xgrid[0] + h5*xgrid[1] + h4*xgrid[2] + lo0;
     xgrid[1] = h1*xgrid[1] + h3*xgrid[2] + lo1;
     xgrid[2] = h2*xgrid[2] + lo2;
   }
 
-  //const F_FLOAT xtmp = xgrid[0];
-  //const F_FLOAT ytmp = xgrid[1];
-  //const F_FLOAT ztmp = xgrid[2];
-  //d_gridall(igrid,0) = xtmp;
-  //d_gridall(igrid,1) = ytmp;
-  //d_gridall(igrid,2) = ztmp;
 
   const auto idxb_max = snaKK.idxb_max;
 
diff --git a/src/ML-SNAP/compute_gaussian_grid_local.cpp b/src/ML-SNAP/compute_gaussian_grid_local.cpp
index 81286f9d81..8a747a7908 100644
--- a/src/ML-SNAP/compute_gaussian_grid_local.cpp
+++ b/src/ML-SNAP/compute_gaussian_grid_local.cpp
@@ -89,14 +89,12 @@ ComputeGaussianGridLocal::ComputeGaussianGridLocal(LAMMPS *lmp, int narg, char *
 
 ComputeGaussianGridLocal::~ComputeGaussianGridLocal()
 {
-  //printf(">>> ComputeGaussianGridLocal begin destruct copymode %d\n", copymode);
   if (copymode) return;
   memory->destroy(radelem);
   memory->destroy(sigmaelem);
   memory->destroy(prefacelem);
   memory->destroy(argfacelem);
   memory->destroy(cutsq);
-  //printf(">>> ComputeGaussianGridLocal end destruct\n");
 }
 
 /* ---------------------------------------------------------------------- */
@@ -111,8 +109,6 @@ void ComputeGaussianGridLocal::init()
 
 void ComputeGaussianGridLocal::compute_local()
 {
-  //printf(">>> compute_local CPU\n");
-  //printf(">>> size_local_cols_base, size_local_cols: %d %d\n", size_local_cols_base, size_local_cols);
   invoked_local = update->ntimestep;
 
   // compute gaussian for each gridpoint
diff --git a/src/ML-SNAP/compute_grid.cpp b/src/ML-SNAP/compute_grid.cpp
index dce2ab0283..12135c705d 100644
--- a/src/ML-SNAP/compute_grid.cpp
+++ b/src/ML-SNAP/compute_grid.cpp
@@ -88,7 +88,6 @@ void ComputeGrid::grid2x(int igrid, double *x)
   x[2] = iz * delz;
 
   if (triclinic) domain->lamda2x(x, x);
-  //printf(">>>>> ComputeGrid::grid2x\n");
 }
 
 /* ----------------------------------------------------------------------
@@ -104,7 +103,6 @@ void ComputeGrid::assign_coords_all()
     gridall[igrid][1] = x[1];
     gridall[igrid][2] = x[2];
   }
-  //printf(">>>>> ComputeGrid::assign_coords_all\n");
 }
 
 /* ----------------------------------------------------------------------
@@ -113,7 +111,6 @@ void ComputeGrid::assign_coords_all()
 
 void ComputeGrid::allocate()
 {
-  //printf(">>> ComputeGrid::allocate\n");
   // allocate arrays
   memory->create(grid, size_array_rows, size_array_cols, "grid:grid");
   memory->create(gridall, size_array_rows, size_array_cols, "grid:gridall");
diff --git a/src/ML-SNAP/compute_grid_local.cpp b/src/ML-SNAP/compute_grid_local.cpp
index 92bb556c50..80feb75be5 100644
--- a/src/ML-SNAP/compute_grid_local.cpp
+++ b/src/ML-SNAP/compute_grid_local.cpp
@@ -61,9 +61,7 @@ ComputeGridLocal::ComputeGridLocal(LAMMPS *lmp, int narg, char **arg) :
 
 ComputeGridLocal::~ComputeGridLocal()
 {
-  //printf(">>> ComputeGridLocal begin destruct\n");
   deallocate();
-  //printf(">>> ComputeGridLocal end destruct\n");
 }
 
 /* ---------------------------------------------------------------------- */
@@ -75,7 +73,6 @@ void ComputeGridLocal::setup()
   set_grid_local();
   allocate();
   assign_coords();
-  //printf(">>> ComputeGridLocal setup nx ny nz %d %d %d %d %d %d\n", nxlo, nxhi, nylo, nyhi, nzlo, nzhi);
 }
 
 /* ----------------------------------------------------------------------
@@ -109,7 +106,6 @@ void ComputeGridLocal::grid2lamda(int ix, int iy, int iz, double *x)
 
 void ComputeGridLocal::allocate()
 {
-  //printf(">>> ComputeGridLocal::allocate %d %d\n", size_local_rows, size_local_cols);
   if (nxlo <= nxhi && nylo <= nyhi && nzlo <= nzhi) {
     gridlocal_allocated = 1;
     memory->create(alocal, size_local_rows, size_local_cols, "compute/grid/local:alocal");
@@ -123,14 +119,12 @@ void ComputeGridLocal::allocate()
 
 void ComputeGridLocal::deallocate()
 {
-  //printf(">>> ComputeGridLocal::deallocate begin gridlocal_allocated %d copymode %d\n", gridlocal_allocated, copymode);
   if (copymode) return;
 
   if (gridlocal_allocated) {
     gridlocal_allocated = 0;
     memory->destroy(alocal);
   }
-  //printf(">>> ComputeGridLocal:: deallocate end\n");
   array_local = nullptr;
 }
 
@@ -186,8 +180,6 @@ void ComputeGridLocal::set_grid_local()
   //   the 2 equality if tests ensure a consistent decision
   //   as to which proc owns it
 
-  //printf(">>> ComputeGridLocal set_grid_local\n");
-
   double xfraclo, xfrachi, yfraclo, yfrachi, zfraclo, zfrachi;
 
   if (comm->layout != Comm::LAYOUT_TILED) {

From 96d44c729b5ec64c4136896167771578ede3e1e7 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 21 Jan 2025 10:51:40 -0700
Subject: [PATCH 473/488] Fix more issues in Kokkos fix langevin gjf option

---
 src/KOKKOS/fix_langevin_kokkos.cpp | 23 +++++++++++++++++------
 src/KOKKOS/fix_langevin_kokkos.h   |  2 +-
 2 files changed, 18 insertions(+), 7 deletions(-)

diff --git a/src/KOKKOS/fix_langevin_kokkos.cpp b/src/KOKKOS/fix_langevin_kokkos.cpp
index 20c0245b7e..6ca8812f2e 100644
--- a/src/KOKKOS/fix_langevin_kokkos.cpp
+++ b/src/KOKKOS/fix_langevin_kokkos.cpp
@@ -369,7 +369,8 @@ void FixLangevinKokkos<DeviceType>::post_force(int /*vflag*/)
   dt = update->dt;
   mvv2e = force->mvv2e;
   ftm2v = force->ftm2v;
-  fran_prop_const = sqrt(24.0*boltz/t_period/dt/mvv2e);
+  fran_prop_const = sqrt(2.0*boltz/t_period/dt/mvv2e);
+  fran_prop_const_gjf = sqrt(24.0*boltz/t_period/dt/mvv2e);
 
   compute_target(); // modifies tforce vector, hence sync here
   k_tforce.template sync<DeviceType>();
@@ -753,20 +754,30 @@ FSUM FixLangevinKokkos<DeviceType>::post_force_item(int i) const
 
   if (mask[i] & groupbit) {
     rand_type rand_gen = rand_pool.get_state();
+
     if (Tp_TSTYLEATOM) tsqrt_t = sqrt(d_tforce[i]);
     if (Tp_RMASS) {
       gamma1 = -rmass[i] / t_period / ftm2v;
-      gamma2 = sqrt(rmass[i]) * fran_prop_const / ftm2v;
-      gamma1 *= 1.0/d_ratio[type[i]];
+      if (Tp_GJF)
+        gamma2 = sqrt(rmass[i]) * fran_prop_const_gjf / ftm2v;
+      else
+        gamma2 = sqrt(rmass[i]) * fran_prop_const / ftm2v;
+      gamma1 *= 1.0/ratio[type[i]];
       gamma2 *= 1.0/sqrt(d_ratio[type[i]]) * tsqrt_t;
     } else {
       gamma1 = d_gfactor1[type[i]];
       gamma2 = d_gfactor2[type[i]] * tsqrt_t;
     }
 
-    fran[0] = gamma2 * (rand_gen.drand() - 0.5); //(random->uniform()-0.5);
-    fran[1] = gamma2 * (rand_gen.drand() - 0.5); //(random->uniform()-0.5);
-    fran[2] = gamma2 * (rand_gen.drand() - 0.5); //(random->uniform()-0.5);
+    if (Tp_GJF) {
+      fran[0] = gamma2 * rand_gen.normal(); //random->gaussian()
+      fran[1] = gamma2 * rand_gen.normal(); //random->gaussian()
+      fran[2] = gamma2 * rand_gen.normal(); //random->gaussian()
+    } else {
+      fran[0] = gamma2 * (rand_gen.drand() - 0.5); //(random->uniform()-0.5);
+      fran[1] = gamma2 * (rand_gen.drand() - 0.5); //(random->uniform()-0.5);
+      fran[2] = gamma2 * (rand_gen.drand() - 0.5); //(random->uniform()-0.5);
+    }
 
     if (Tp_BIAS) {
       fdrag[0] = gamma1*v(i,0);
diff --git a/src/KOKKOS/fix_langevin_kokkos.h b/src/KOKKOS/fix_langevin_kokkos.h
index aaf8ff0932..c674060bf2 100644
--- a/src/KOKKOS/fix_langevin_kokkos.h
+++ b/src/KOKKOS/fix_langevin_kokkos.h
@@ -136,7 +136,7 @@ namespace LAMMPS_NS {
     typename tdual_double_1d_3n::t_dev d_fsumall;
     typename tdual_double_1d_3n::t_host h_fsumall;
 
-    double boltz,dt,mvv2e,ftm2v,fran_prop_const;
+    double boltz,dt,mvv2e,ftm2v,fran_prop_const,fran_prop_const_gjf;
 
     void compute_target();
 

From 4fdd85df4f399ecf4567909c9d30af9ef0c1c2e5 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 21 Jan 2025 16:13:52 -0700
Subject: [PATCH 474/488] Need local capture for lamdas on GPUs

---
 src/KOKKOS/fix_langevin_kokkos.cpp | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/src/KOKKOS/fix_langevin_kokkos.cpp b/src/KOKKOS/fix_langevin_kokkos.cpp
index 6ca8812f2e..c149ebda6a 100644
--- a/src/KOKKOS/fix_langevin_kokkos.cpp
+++ b/src/KOKKOS/fix_langevin_kokkos.cpp
@@ -153,6 +153,9 @@ void FixLangevinKokkos<DeviceType>::setup(int vflag)
     auto rmass = atomKK->k_rmass.view<DeviceType>();
     auto mass = atomKK->k_mass.view<DeviceType>();
     auto type = atomKK->k_type.view<DeviceType>();
+    auto groupbit = this->groupbit;
+    auto gjfa = this->gjfa;
+    auto gjfsib = this->gjfsib;
 
     if (atom->rmass) {
       atomKK->sync(execution_space,V_MASK|F_MASK|MASK_MASK|RMASS_MASK);
@@ -256,6 +259,7 @@ void FixLangevinKokkos<DeviceType>::setup(int vflag)
     auto rmass = atomKK->k_rmass.view<DeviceType>();
     auto mass = atomKK->k_mass.view<DeviceType>();
     auto type = atomKK->k_type.view<DeviceType>();
+    auto groupbit = this->groupbit;
 
     k_lv.template sync<DeviceType>();
     auto l_lv = d_lv;

From c0be84356ebc49cdde896db41c704758e0486077 Mon Sep 17 00:00:00 2001
From: Lenz Fiedler <l.fiedler@hzdr.de>
Date: Wed, 22 Jan 2025 08:13:36 +0100
Subject: [PATCH 475/488] Removed debugging output, added contributor, added
 files to Install.sh

---
 src/KOKKOS/Install.sh                           | 1 +
 src/KOKKOS/compute_sna_grid_local_kokkos_impl.h | 3 +--
 src/KOKKOS/pair_mliap_kokkos.cpp                | 1 -
 3 files changed, 2 insertions(+), 3 deletions(-)

diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh
index 3da88f2fc4..efbf7bfaff 100755
--- a/src/KOKKOS/Install.sh
+++ b/src/KOKKOS/Install.sh
@@ -125,6 +125,7 @@ action compute_sna_grid_kokkos_impl.h compute_sna_grid.cpp
 action compute_sna_grid_local_kokkos.cpp compute_sna_grid_local.cpp
 action compute_sna_grid_local_kokkos.h compute_sna_grid_local.h
 action compute_sna_grid_local_kokkos_impl.h compute_sna_grid_local.cpp
+action compute_gaussian_grid_local_kokkos.h compute_gaussian_grid_local_kokkos.cpp
 action compute_temp_deform_kokkos.cpp
 action compute_temp_deform_kokkos.h
 action compute_temp_kokkos.cpp
diff --git a/src/KOKKOS/compute_sna_grid_local_kokkos_impl.h b/src/KOKKOS/compute_sna_grid_local_kokkos_impl.h
index 734706d2a3..01bb2b427b 100644
--- a/src/KOKKOS/compute_sna_grid_local_kokkos_impl.h
+++ b/src/KOKKOS/compute_sna_grid_local_kokkos_impl.h
@@ -11,8 +11,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Christian Trott (SNL), Stan Moore (SNL),
-                         Evan Weinberg (NVIDIA)
+   Contributing authors: Andrew Rohskopf (SNL)
 ------------------------------------------------------------------------- */
 
 #include "compute_sna_grid_local_kokkos.h"
diff --git a/src/KOKKOS/pair_mliap_kokkos.cpp b/src/KOKKOS/pair_mliap_kokkos.cpp
index 8b9305d48c..6c98399416 100644
--- a/src/KOKKOS/pair_mliap_kokkos.cpp
+++ b/src/KOKKOS/pair_mliap_kokkos.cpp
@@ -233,7 +233,6 @@ void PairMLIAPKokkos<DeviceType>::coeff(int narg, char **arg) {
   // map[i] = which element the Ith atom type is, -1 if not mapped
   // map[0] is not used
 
-  //printf(">>> ntypes: %d\n", atom->ntypes);
   for (int i = 1; i <= atom->ntypes; i++) {
     char* elemname = elemtypes[i-1];
     int jelem;

From 6b4ecfd719af983e65910dd023c65d403f7ad846 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Wed, 22 Jan 2025 15:33:09 -0700
Subject: [PATCH 476/488] Fix issues with GNU Make build

---
 src/.gitignore        | 2 ++
 src/KOKKOS/Install.sh | 3 ++-
 2 files changed, 4 insertions(+), 1 deletion(-)

diff --git a/src/.gitignore b/src/.gitignore
index c1f6b6e892..45f7a9f1a0 100644
--- a/src/.gitignore
+++ b/src/.gitignore
@@ -252,6 +252,8 @@
 /*rheo*.cpp
 /*rheo*.h
 
+/compute_gaussian_grid_local.cpp
+/compute_gaussian_grid_local.h
 /compute_grid.cpp
 /compute_grid.h
 /compute_grid_local.cpp
diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh
index 191be47ff6..d34d5eb9ee 100755
--- a/src/KOKKOS/Install.sh
+++ b/src/KOKKOS/Install.sh
@@ -125,7 +125,8 @@ action compute_sna_grid_kokkos_impl.h compute_sna_grid.cpp
 action compute_sna_grid_local_kokkos.cpp compute_sna_grid_local.cpp
 action compute_sna_grid_local_kokkos.h compute_sna_grid_local.h
 action compute_sna_grid_local_kokkos_impl.h compute_sna_grid_local.cpp
-action compute_gaussian_grid_local_kokkos.h compute_gaussian_grid_local_kokkos.cpp
+action compute_gaussian_grid_local_kokkos.cpp compute_gaussian_grid_local.cpp
+action compute_gaussian_grid_local_kokkos.h compute_gaussian_grid_local.h
 action compute_temp_deform_kokkos.cpp
 action compute_temp_deform_kokkos.h
 action compute_temp_kokkos.cpp

From b4f012057cf0dc75f64b1e48723599975a022b5e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 22 Jan 2025 23:57:58 -0500
Subject: [PATCH 477/488] fix fmt::format() missing argument bugs

---
 src/RIGID/fix_rigid.cpp | 7 ++++---
 1 file changed, 4 insertions(+), 3 deletions(-)

diff --git a/src/RIGID/fix_rigid.cpp b/src/RIGID/fix_rigid.cpp
index 421a6cce2b..fc99e637f9 100644
--- a/src/RIGID/fix_rigid.cpp
+++ b/src/RIGID/fix_rigid.cpp
@@ -119,7 +119,7 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
     int nlocal = atom->nlocal;
     int custom_flag = strcmp(arg[3], "custom") == 0;
     if (custom_flag) {
-      if (narg < 5) utils::missing_cmd_args(FLERR, fmt::format("fix {} custom"), error);
+      if (narg < 5) utils::missing_cmd_args(FLERR, fmt::format("fix {} custom", style), error);
 
       // determine whether atom-style variable or atom property is used
 
@@ -219,11 +219,12 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
     // error if atom belongs to more than 1 rigid body
 
   } else if (strcmp(arg[3], "group") == 0) {
-    if (narg < 5) utils::missing_cmd_args(FLERR, fmt::format("fix {} group"), error);
+    if (narg < 5) utils::missing_cmd_args(FLERR, fmt::format("fix {} group", style), error);
     rstyle = GROUP;
     nbody = utils::inumeric(FLERR, arg[4], false, lmp);
     if (nbody <= 0) error->all(FLERR, "Illegal fix {} number of groups {}", style, nbody);
-    if (narg < 5 + nbody) utils::missing_cmd_args(FLERR, fmt::format("fix {} group"), error);
+    if (narg < 5 + nbody)
+      utils::missing_cmd_args(FLERR, fmt::format("fix {} group", style), error);
     iarg = 5 + nbody;
 
     int *igroups = new int[nbody];

From 8baec601550db1151817607be0b00a8a8c8e0fde Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 23 Jan 2025 00:03:30 -0500
Subject: [PATCH 478/488] implement an utils::print() function similar to
 fmt::print()

this doesn't have the constexpr requirement for the format string.
also it will help porting to std::format in C++20, which doesn't
have a similar functionality either.
---
 doc/src/Developer_code_design.rst           | 35 ++++++++++---------
 doc/src/Developer_utils.rst                 |  6 ++++
 doc/src/Developer_write_fix.rst             |  4 +--
 doc/utils/sphinx-config/false_positives.txt |  1 +
 src/utils.cpp                               | 16 +++++++++
 src/utils.h                                 | 38 +++++++++++++++++++--
 6 files changed, 80 insertions(+), 20 deletions(-)

diff --git a/doc/src/Developer_code_design.rst b/doc/src/Developer_code_design.rst
index 974266ec7f..02c0e7731b 100644
--- a/doc/src/Developer_code_design.rst
+++ b/doc/src/Developer_code_design.rst
@@ -300,18 +300,19 @@ Formatting with the {fmt} library
 
 The LAMMPS source code includes a copy of the `{fmt} library
 <https://fmt.dev>`_, which is preferred over formatting with the
-"printf()" family of functions.  The primary reason is that it allows
-a typesafe default format for any type of supported data.  This is
+"printf()" family of functions.  The primary reason is that it allows a
+typesafe default format for any type of supported data.  This is
 particularly useful for formatting integers of a given size (32-bit or
-64-bit) which may require different format strings depending on
-compile time settings or compilers/operating systems.  Furthermore,
-{fmt} gives better performance, has more functionality, a familiar
-formatting syntax that has similarities to ``format()`` in Python, and
-provides a facility that can be used to integrate format strings and a
-variable number of arguments into custom functions in a much simpler
-way than the varargs mechanism of the C library.  Finally, {fmt} has
-been included into the C++20 language standard, so changes to adopt it
-are future-proof.
+64-bit) which may require different format strings depending on compile
+time settings or compilers/operating systems.  Furthermore, {fmt} gives
+better performance, has more functionality, a familiar formatting syntax
+that has similarities to ``format()`` in Python, and provides a facility
+that can be used to integrate format strings and a variable number of
+arguments into custom functions in a much simpler way than the varargs
+mechanism of the C library.  Finally, {fmt} has been included into the
+C++20 language standard as ``std::format()``, so changes to adopt it are
+future-proof, for as long as they are not using any extensions that are
+not (yet) included into C++.
 
 Formatted strings are frequently created by calling the
 ``fmt::format()`` function, which will return a string as a
@@ -319,11 +320,13 @@ Formatted strings are frequently created by calling the
 ``printf()``, the {fmt} library uses ``{}`` to embed format descriptors.
 In the simplest case, no additional characters are needed, as {fmt} will
 choose the default format based on the data type of the argument.
-Otherwise, the ``fmt::print()`` function may be used instead of
-``printf()`` or ``fprintf()``.  In addition, several LAMMPS output
-functions, that originally accepted a single string as argument have
-been overloaded to accept a format string with optional arguments as
-well (e.g., ``Error::all()``, ``Error::one()``, ``utils::logmesg()``).
+Otherwise, the :cpp:func:`utils::print() <LAMMPS_NS::utils::print>`
+function may be used instead of ``printf()`` or ``fprintf()``.  In
+addition, several LAMMPS output functions, that originally accepted a
+single string as argument have been overloaded to accept a format string
+with optional arguments as well (e.g., ``Error::all()``,
+``Error::one()``, :cpp:func:`utils::logmesg()
+<LAMMPS_NS::utils::logmesg>`).
 
 Summary of the {fmt} format syntax
 ==================================
diff --git a/doc/src/Developer_utils.rst b/doc/src/Developer_utils.rst
index 86a536f0cd..866945fc88 100644
--- a/doc/src/Developer_utils.rst
+++ b/doc/src/Developer_utils.rst
@@ -238,6 +238,12 @@ Convenience functions
 .. doxygenfunction:: logmesg(LAMMPS *lmp, const std::string &mesg)
    :project: progguide
 
+.. doxygenfunction:: print(FILE *fp, const std::string &format, Args&&... args)
+   :project: progguide
+
+.. doxygenfunction:: print(FILE *fp, const std::string &mesg)
+   :project: progguide
+
 .. doxygenfunction:: errorurl
    :project: progguide
 
diff --git a/doc/src/Developer_write_fix.rst b/doc/src/Developer_write_fix.rst
index afa569b05d..1b578823bd 100644
--- a/doc/src/Developer_write_fix.rst
+++ b/doc/src/Developer_write_fix.rst
@@ -96,8 +96,8 @@ Here the we specify which methods of the fix should be called during
      MPI_Allreduce(localAvgVel, globalAvgVel, 4, MPI_DOUBLE, MPI_SUM, world);
      scale3(1.0 / globalAvgVel[3], globalAvgVel);
      if ((comm->me == 0) && screen) {
-       fmt::print(screen,"{}, {}, {}\n",
-                  globalAvgVel[0], globalAvgVel[1], globalAvgVel[2]);
+       utils::print(screen, "{}, {}, {}\n",
+                    globalAvgVel[0], globalAvgVel[1], globalAvgVel[2]);
      }
    }
 
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index f272af6dec..1a1d4d1af3 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -1236,6 +1236,7 @@ fp
 fphi
 fPIC
 fplo
+fprintf
 Fqq
 Fraige
 framerate
diff --git a/src/utils.cpp b/src/utils.cpp
index 52d7e5113a..3f571991e1 100644
--- a/src/utils.cpp
+++ b/src/utils.cpp
@@ -262,6 +262,22 @@ void utils::fmtargs_logmesg(LAMMPS *lmp, fmt::string_view format, fmt::format_ar
   }
 }
 
+/* specialization for the case of just a single string argument */
+
+void utils::print(FILE *fp, const std::string &mesg)
+{
+  fputs(mesg.c_str(), fp);
+}
+
+void utils::fmtargs_print(FILE *fp, fmt::string_view format, fmt::format_args args)
+{
+  try {
+    print(fp, fmt::vformat(format, args));
+  } catch (fmt::format_error &) {
+    ; // do nothing
+  }
+}
+
 std::string utils::errorurl(int errorcode)
 {
   return fmt::format("\nFor more information see https://docs.lammps.org/err{:04d}", errorcode);
diff --git a/src/utils.h b/src/utils.h
index 38f91cfc66..5de7dda82e 100644
--- a/src/utils.h
+++ b/src/utils.h
@@ -92,8 +92,8 @@ namespace utils {
    *
    * This function simplifies the repetitive task of outputting some
    * message to both the screen and/or the log file. The template
-   * wrapper with fmtlib format and argument processing allows
-   * this function to work similar to ``fmt::print()``.
+   * wrapper with {fmt} formatting and argument processing allows
+   * this function to work similar to :cpp:func:`utils::print() <LAMMPS_NS::utils::print>`.
    *
    *  \param lmp    pointer to LAMMPS class instance
    *  \param format format string of message to be printed
@@ -111,6 +111,40 @@ namespace utils {
 
   void logmesg(LAMMPS *lmp, const std::string &mesg);
 
+  /*! Return text redirecting the user to a specific paragraph in the manual
+   *
+   * The LAMMPS manual contains detailed explanations for errors and
+   * warnings where a simple error message may not be sufficient.  These can
+   * be reached through URLs with a numeric code.  This function creates the
+   * corresponding text to be included into the error message that redirects
+   * the user to that URL.
+   *
+   *  \param errorcode   number pointing to a paragraph in the manual */
+
+  /*! Internal function handling the argument list for print(). */
+
+  void fmtargs_print(FILE *fp, fmt::string_view format, fmt::format_args args);
+
+  /*! Write formatted message to file
+   *
+   * This function implements a version of fprintf() that uses {fmt} formatting
+   *
+   *  \param fp     stdio FILE pointer
+   *  \param format format string of message to be printed
+   *  \param args   arguments to format string */
+
+  template <typename... Args> void print(FILE *fp, const std::string &format, Args &&...args)
+  {
+    fmtargs_print(fp, format, fmt::make_format_args(args...));
+  }
+
+  /*! \overload
+   *
+   *  \param fp     stdio FILE pointer
+   *  \param mesg   string with message to be printed */
+
+  void print(FILE *fp, const std::string &mesg);
+
   /*! Return text redirecting the user to a specific paragraph in the manual
    *
    * The LAMMPS manual contains detailed explanations for errors and

From e4dbfee49838c097879443d33b30b4c80881df01 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 23 Jan 2025 00:11:31 -0500
Subject: [PATCH 479/488] replace fmt::print() with utils::print()

---
 src/AMOEBA/fix_amoeba_pitorsion.cpp      |   4 +-
 src/BODY/body_nparticle.cpp              |   8 +-
 src/BODY/body_rounded_polygon.cpp        |  10 +-
 src/BODY/body_rounded_polyhedron.cpp     |  14 +--
 src/ELECTRODE/fix_electrode_conp.cpp     |   4 +-
 src/EXTRA-COMMAND/group2ndx.cpp          |   4 +-
 src/EXTRA-DUMP/dump_yaml.cpp             |  26 ++---
 src/EXTRA-FIX/fix_ave_correlate_long.cpp |   2 +-
 src/EXTRA-FIX/fix_tmd.cpp                |   2 +-
 src/EXTRA-FIX/fix_ttm.cpp                |   2 +-
 src/EXTRA-FIX/fix_ttm_grid.cpp           |   2 +-
 src/EXTRA-FIX/fix_ttm_mod.cpp            |   2 +-
 src/INTEL/verlet_lrt_intel.cpp           |   2 +-
 src/KOKKOS/min_kokkos.cpp                |   6 +-
 src/KOKKOS/verlet_kokkos.cpp             |   2 +-
 src/KSPACE/pair_lj_long_coul_long.cpp    |   6 +-
 src/LATBOLTZ/fix_lb_fluid.cpp            |  20 ++--
 src/MANYBODY/fix_qeq_comb.cpp            |   8 +-
 src/MANYBODY/pair_comb3.cpp              |   2 +-
 src/ML-POD/fitpod_command.cpp            |  44 ++++----
 src/MOLECULE/fix_cmap.cpp                |   4 +-
 src/OPENMP/fix_qeq_comb_omp.cpp          |   2 +-
 src/PHONON/dynamical_matrix.cpp          |   2 +-
 src/PHONON/fix_phonon.cpp                |  60 +++++------
 src/PHONON/third_order.cpp               |   6 +-
 src/QTB/fix_qbmsst.cpp                   |   2 +-
 src/QTB/fix_qtb.cpp                      |   2 +-
 src/REAXFF/fix_reaxff_bonds.cpp          |  10 +-
 src/REAXFF/fix_reaxff_species.cpp        |  12 +--
 src/REPLICA/fix_alchemy.cpp              |   8 +-
 src/REPLICA/neb.cpp                      |  24 ++---
 src/REPLICA/prd.cpp                      |   8 +-
 src/REPLICA/tad.cpp                      |  12 +--
 src/RIGID/fix_rigid.cpp                  |   5 +-
 src/RIGID/fix_rigid_small.cpp            |   4 +-
 src/SPIN/neb_spin.cpp                    |   4 +-
 src/SRD/fix_srd.cpp                      |   4 +-
 src/UEF/dump_cfg_uef.cpp                 |   2 +-
 src/angle_write.cpp                      |   6 +-
 src/atom_vec.cpp                         |  40 +++----
 src/atom_vec_ellipsoid.cpp               |   2 +-
 src/atom_vec_line.cpp                    |   2 +-
 src/atom_vec_tri.cpp                     |   2 +-
 src/balance.cpp                          |  14 +--
 src/bond.cpp                             |   2 +-
 src/dihedral_write.cpp                   |   6 +-
 src/dump_atom.cpp                        |  30 +++---
 src/dump_cfg.cpp                         |   2 +-
 src/dump_custom.cpp                      |  30 +++---
 src/dump_grid.cpp                        |  28 ++---
 src/dump_local.cpp                       |  12 +--
 src/dump_xyz.cpp                         |   3 +-
 src/error.cpp                            |   2 +-
 src/fix_ave_chunk.cpp                    |   2 +-
 src/fix_ave_correlate.cpp                |   2 +-
 src/fix_ave_histo.cpp                    |   2 +-
 src/fix_ave_histo_weight.cpp             |   2 +-
 src/fix_ave_time.cpp                     |  16 +--
 src/fix_print.cpp                        |   2 +-
 src/fix_property_atom.cpp                |   2 +-
 src/fix_restrain.cpp                     |   2 +-
 src/info.cpp                             | 128 +++++++++++------------
 src/label_map.cpp                        |  30 +++---
 src/lammps.cpp                           |  20 ++--
 src/library.cpp                          |   2 +-
 src/min.cpp                              |   6 +-
 src/pair.cpp                             |   2 +-
 src/verlet.cpp                           |   2 +-
 src/write_data.cpp                       |  52 ++++-----
 69 files changed, 397 insertions(+), 397 deletions(-)

diff --git a/src/AMOEBA/fix_amoeba_pitorsion.cpp b/src/AMOEBA/fix_amoeba_pitorsion.cpp
index 33af4a3c31..352e559d6b 100644
--- a/src/AMOEBA/fix_amoeba_pitorsion.cpp
+++ b/src/AMOEBA/fix_amoeba_pitorsion.cpp
@@ -773,9 +773,9 @@ bigint FixAmoebaPiTorsion::read_data_skip_lines(char *keyword)
 
 void FixAmoebaPiTorsion::write_data_header(FILE *fp, int mth)
 {
-  if (mth == 0) fmt::print(fp,"{} pitorsions\n",npitorsions);
+  if (mth == 0) utils::print(fp,"{} pitorsions\n",npitorsions);
   else if (mth == 1)
-    fmt::print(fp, "{} pitorsion types\n",npitorsion_types);
+    utils::print(fp, "{} pitorsion types\n",npitorsion_types);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/BODY/body_nparticle.cpp b/src/BODY/body_nparticle.cpp
index 4a34f31f54..14841e6054 100644
--- a/src/BODY/body_nparticle.cpp
+++ b/src/BODY/body_nparticle.cpp
@@ -261,22 +261,22 @@ int BodyNparticle::write_data_body(FILE *fp, double *buf)
 
   // atomID ninteger ndouble
 
-  fmt::print(fp,"{} {} {}\n",ubuf(buf[m]).i,ubuf(buf[m+1]).i,ubuf(buf[m+2]).i);
+  utils::print(fp,"{} {} {}\n",ubuf(buf[m]).i,ubuf(buf[m+1]).i,ubuf(buf[m+2]).i);
   m += 3;
 
   const int nsub = (int) ubuf(buf[m++]).i;
-  fmt::print(fp,"{}\n",nsub);
+  utils::print(fp,"{}\n",nsub);
 
   // inertia
 
-  fmt::print(fp,"{} {} {} {} {} {}\n",
+  utils::print(fp,"{} {} {} {} {} {}\n",
              buf[m+0],buf[m+1],buf[m+2],buf[m+3],buf[m+4],buf[m+5]);
   m += 6;
 
   // nsub vertices
 
   for (int i = 0; i < nsub; i++) {
-    fmt::print(fp,"{} {} {}\n",buf[m],buf[m+1],buf[m+2]);
+    utils::print(fp,"{} {} {}\n",buf[m],buf[m+1],buf[m+2]);
     m += 3;
   }
 
diff --git a/src/BODY/body_rounded_polygon.cpp b/src/BODY/body_rounded_polygon.cpp
index 5de0654d25..366db6264f 100644
--- a/src/BODY/body_rounded_polygon.cpp
+++ b/src/BODY/body_rounded_polygon.cpp
@@ -398,27 +398,27 @@ int BodyRoundedPolygon::write_data_body(FILE *fp, double *buf)
 
   // atomID ninteger ndouble
 
-  fmt::print(fp,"{} {} {}\n",ubuf(buf[m]).i,ubuf(buf[m+1]).i,ubuf(buf[m+2]).i);
+  utils::print(fp,"{} {} {}\n",ubuf(buf[m]).i,ubuf(buf[m+1]).i,ubuf(buf[m+2]).i);
   m += 3;
 
   const int nsub = (int) ubuf(buf[m++]).i;
-  fmt::print(fp,"{}\n",nsub);
+  utils::print(fp,"{}\n",nsub);
 
   // inertia
 
-  fmt::print(fp,"{} {} {} {} {} {}\n",
+  utils::print(fp,"{} {} {} {} {} {}\n",
              buf[m+0],buf[m+1],buf[m+2],buf[m+3],buf[m+4],buf[m+5]);
   m += 6;
 
   // nsub vertices
 
   for (int i = 0; i < nsub; i++, m+=3)
-    fmt::print(fp,"{} {} {}\n",buf[m],buf[m+1],buf[m+2]);
+    utils::print(fp,"{} {} {}\n",buf[m],buf[m+1],buf[m+2]);
 
   // rounded diameter
 
   double diameter = buf[m++];
-  fmt::print(fp,"{}\n",diameter);
+  utils::print(fp,"{}\n",diameter);
 
   return m;
 }
diff --git a/src/BODY/body_rounded_polyhedron.cpp b/src/BODY/body_rounded_polyhedron.cpp
index f34a212087..bd16dac96c 100644
--- a/src/BODY/body_rounded_polyhedron.cpp
+++ b/src/BODY/body_rounded_polyhedron.cpp
@@ -476,7 +476,7 @@ int BodyRoundedPolyhedron::write_data_body(FILE *fp, double *buf)
 
   // atomID ninteger ndouble
 
-  fmt::print(fp,"{} {} {}\n",ubuf(buf[m]).i,ubuf(buf[m+1]).i,ubuf(buf[m+2]).i);
+  utils::print(fp,"{} {} {}\n",ubuf(buf[m]).i,ubuf(buf[m+1]).i,ubuf(buf[m+2]).i);
   m += 3;
 
   // nvert, nedge, nface
@@ -484,27 +484,27 @@ int BodyRoundedPolyhedron::write_data_body(FILE *fp, double *buf)
   const int nsub = (int) ubuf(buf[m++]).i;
   const int nedge = (int) ubuf(buf[m++]).i;
   const int nface = (int) ubuf(buf[m++]).i;
-  fmt::print(fp,"{} {} {}\n",nsub,nedge,nface);
+  utils::print(fp,"{} {} {}\n",nsub,nedge,nface);
 
   // inertia
 
-  fmt::print(fp,"{} {} {} {} {} {}\n",
+  utils::print(fp,"{} {} {} {} {} {}\n",
              buf[m+0],buf[m+1],buf[m+2],buf[m+3],buf[m+4],buf[m+5]);
   m += 6;
 
   // nsub vertices
 
   for (int i = 0; i < nsub; i++, m+=3)
-    fmt::print(fp,"{} {} {}\n",buf[m],buf[m+1],buf[m+2]);
+    utils::print(fp,"{} {} {}\n",buf[m],buf[m+1],buf[m+2]);
 
   // nedge 2-tuples and nface 4-tuples
   // unless nsub = 1 or 2
 
   if (nsub > 2) {
     for (int i = 0; i < nedge; i++, m+=2)
-      fmt::print(fp,"{} {}\n",static_cast<int> (buf[m]),static_cast<int> (buf[m+1]));
+      utils::print(fp,"{} {}\n",static_cast<int> (buf[m]),static_cast<int> (buf[m+1]));
     for (int i = 0; i < nface; i++, m+=4)
-      fmt::print(fp,"{} {} {} {}\n",
+      utils::print(fp,"{} {} {} {}\n",
                  static_cast<int> (buf[m]),static_cast<int> (buf[m+1]),
                  static_cast<int> (buf[m+2]),static_cast<int> (buf[m+3]));
   }
@@ -512,7 +512,7 @@ int BodyRoundedPolyhedron::write_data_body(FILE *fp, double *buf)
   // rounded diameter
 
   double diameter = buf[m++];
-  fmt::print(fp,"{}\n",diameter);
+  utils::print(fp,"{}\n",diameter);
 
   return m;
 }
diff --git a/src/ELECTRODE/fix_electrode_conp.cpp b/src/ELECTRODE/fix_electrode_conp.cpp
index a50984fe17..a64eb5f71d 100644
--- a/src/ELECTRODE/fix_electrode_conp.cpp
+++ b/src/ELECTRODE/fix_electrode_conp.cpp
@@ -1363,10 +1363,10 @@ int FixElectrodeConp::setmask()
 void FixElectrodeConp::write_to_file(FILE *file, const std::vector<tagint> &tags,
                                      const std::vector<std::vector<double>> &mat)
 {
-  for (const auto &t : tags) fmt::print(file, "{:20}", t);
+  for (const auto &t : tags) utils::print(file, "{:20}", t);
   fputs("\n", file);
   for (const auto &vec : mat) {
-    for (const auto &x : vec) fmt::print(file, "{:20.11e}", x);
+    for (const auto &x : vec) utils::print(file, "{:20.11e}", x);
     fputs("\n", file);
   }
 }
diff --git a/src/EXTRA-COMMAND/group2ndx.cpp b/src/EXTRA-COMMAND/group2ndx.cpp
index 56bf848923..e19d16f0f5 100644
--- a/src/EXTRA-COMMAND/group2ndx.cpp
+++ b/src/EXTRA-COMMAND/group2ndx.cpp
@@ -93,7 +93,7 @@ void Group2Ndx::write_group(FILE *fp, int gid)
     if (gid == 0) {
       fputs("[ System ]\n", fp);
     } else {
-      fmt::print(fp, "[ {} ]\n", group->names[gid]);
+      utils::print(fp, "[ {} ]\n", group->names[gid]);
     }
     width = log10((double) atom->natoms) + 2;
     cols = 80 / width;
@@ -142,7 +142,7 @@ void Group2Ndx::write_group(FILE *fp, int gid)
   if (fp) {
     int i, j;
     for (i = 0, j = 0; i < gcount; ++i) {
-      fmt::print(fp, "{:>{}}", recvlist[i], width);
+      utils::print(fp, "{:>{}}", recvlist[i], width);
       ++j;
       if (j == cols) {
         fputs("\n", fp);
diff --git a/src/EXTRA-DUMP/dump_yaml.cpp b/src/EXTRA-DUMP/dump_yaml.cpp
index 6c21c24f77..c26b0591e2 100644
--- a/src/EXTRA-DUMP/dump_yaml.cpp
+++ b/src/EXTRA-DUMP/dump_yaml.cpp
@@ -94,31 +94,31 @@ void DumpYAML::write_header(bigint ndump)
 
   if (comm->me == 0) {
     const std::string boundary(boundstr);
-    fmt::print(fp, "---\ncreator: LAMMPS\ntimestep: {}\n", update->ntimestep);
-    if (unit_flag) fmt::print(fp, "units: {}\n", update->unit_style);
-    if (time_flag) fmt::print(fp, "time: {:.16g}\n", compute_time());
+    utils::print(fp, "---\ncreator: LAMMPS\ntimestep: {}\n", update->ntimestep);
+    if (unit_flag) utils::print(fp, "units: {}\n", update->unit_style);
+    if (time_flag) utils::print(fp, "time: {:.16g}\n", compute_time());
 
-    fmt::print(fp, "natoms: {}\n", ndump);
+    utils::print(fp, "natoms: {}\n", ndump);
     fputs("boundary: [ ", fp);
     for (const auto &bflag : boundary) {
       if (bflag == ' ') continue;
-      fmt::print(fp, "{}, ", bflag);
+      utils::print(fp, "{}, ", bflag);
     }
     fputs("]\n", fp);
 
-    if (thermo) fmt::print(fp, thermo_data);
+    if (thermo) utils::print(fp, thermo_data);
 
-    fmt::print(fp, "box:\n  - [ {}, {} ]\n", boxxlo, boxxhi);
-    fmt::print(fp, "  - [ {}, {} ]\n", boxylo, boxyhi);
-    fmt::print(fp, "  - [ {}, {} ]\n", boxzlo, boxzhi);
-    if (domain->triclinic) fmt::print(fp, "  - [ {}, {}, {} ]\n", boxxy, boxxz, boxyz);
+    utils::print(fp, "box:\n  - [ {}, {} ]\n", boxxlo, boxxhi);
+    utils::print(fp, "  - [ {}, {} ]\n", boxylo, boxyhi);
+    utils::print(fp, "  - [ {}, {} ]\n", boxzlo, boxzhi);
+    if (domain->triclinic) utils::print(fp, "  - [ {}, {}, {} ]\n", boxxy, boxxz, boxyz);
 
-    fmt::print(fp, "keywords: [ ");
+    utils::print(fp, "keywords: [ ");
     for (const auto &item : utils::split_words(columns)) {
       if (item.find_first_of(special_chars) == std::string::npos)
-        fmt::print(fp, "{}, ", item);
+        utils::print(fp, "{}, ", item);
       else
-        fmt::print(fp, "'{}', ", item);
+        utils::print(fp, "'{}', ", item);
     }
     fputs(" ]\ndata:\n", fp);
   } else    // reset so that the remainder of the output is not multi-proc
diff --git a/src/EXTRA-FIX/fix_ave_correlate_long.cpp b/src/EXTRA-FIX/fix_ave_correlate_long.cpp
index abb1ad87de..557e416275 100644
--- a/src/EXTRA-FIX/fix_ave_correlate_long.cpp
+++ b/src/EXTRA-FIX/fix_ave_correlate_long.cpp
@@ -489,7 +489,7 @@ void FixAveCorrelateLong::end_of_step()
   if (fp && comm->me == 0) {
     clearerr(fp);
     if (overwrite) (void) platform::fseek(fp,filepos);
-    fmt::print(fp,"# Timestep: {}\n", ntimestep);
+    utils::print(fp,"# Timestep: {}\n", ntimestep);
     for (unsigned int i=0; i < npcorr; ++i) {
       fprintf(fp, "%lg ", t[i]*update->dt*nevery);
       for (int j=0; j < npair; ++j) {
diff --git a/src/EXTRA-FIX/fix_tmd.cpp b/src/EXTRA-FIX/fix_tmd.cpp
index 242efcf41c..aac069dc9d 100644
--- a/src/EXTRA-FIX/fix_tmd.cpp
+++ b/src/EXTRA-FIX/fix_tmd.cpp
@@ -270,7 +270,7 @@ void FixTMD::initial_integrate(int /*vflag*/)
     work_lambda += lambda*(rho_target - rho_old);
     if (!(update->ntimestep % nfileevery) &&
         (previous_stat != update->ntimestep)) {
-      fmt::print(fp, "{} {} {} {} {} {} {} {}\n", update->ntimestep,rho_target,rho_old,
+      utils::print(fp, "{} {} {} {} {} {} {} {}\n", update->ntimestep,rho_target,rho_old,
                  gamma_back,gamma_forward,lambda,work_lambda,work_analytical);
       fflush(fp);
       previous_stat = update->ntimestep;
diff --git a/src/EXTRA-FIX/fix_ttm.cpp b/src/EXTRA-FIX/fix_ttm.cpp
index f5f3aa457e..1609d6285a 100644
--- a/src/EXTRA-FIX/fix_ttm.cpp
+++ b/src/EXTRA-FIX/fix_ttm.cpp
@@ -523,7 +523,7 @@ void FixTTM::write_electron_temperatures(const std::string &filename)
   FILE *fp = fopen(filename.c_str(),"w");
   if (!fp) error->one(FLERR,"Fix ttm could not open output file {}: {}",
                       filename,utils::getsyserror());
-  fmt::print(fp,"# DATE: {} UNITS: {} COMMENT: Electron temperature on "
+  utils::print(fp,"# DATE: {} UNITS: {} COMMENT: Electron temperature on "
              "{}x{}x{} grid at step {} - created by fix {}\n", utils::current_date(),
              update->unit_style, nxgrid, nygrid, nzgrid, update->ntimestep, style);
 
diff --git a/src/EXTRA-FIX/fix_ttm_grid.cpp b/src/EXTRA-FIX/fix_ttm_grid.cpp
index d9c6f13e2f..49a186a3ee 100644
--- a/src/EXTRA-FIX/fix_ttm_grid.cpp
+++ b/src/EXTRA-FIX/fix_ttm_grid.cpp
@@ -411,7 +411,7 @@ void FixTTMGrid::write_restart_file(const char *file)
     if (fpout == nullptr)
       error->one(FLERR,"Cannot open fix ttm/grid restart file {}: {}",outfile,utils::getsyserror());
 
-    fmt::print(fpout,"# DATE: {} UNITS: {} COMMENT: "
+    utils::print(fpout,"# DATE: {} UNITS: {} COMMENT: "
                "Electron temperature on {}x{}x{} grid at step {} - "
                "created by fix {}\n",
                utils::current_date(),update->unit_style,
diff --git a/src/EXTRA-FIX/fix_ttm_mod.cpp b/src/EXTRA-FIX/fix_ttm_mod.cpp
index 6ad3ca1b0a..6d6e9c0638 100644
--- a/src/EXTRA-FIX/fix_ttm_mod.cpp
+++ b/src/EXTRA-FIX/fix_ttm_mod.cpp
@@ -628,7 +628,7 @@ void FixTTMMod::write_electron_temperatures(const std::string &filename)
   FILE *fp = fopen(filename.c_str(),"w");
   if (!fp) error->one(FLERR,"Fix ttm/mod could not open output file {}: {}",
                       filename, utils::getsyserror());
-  fmt::print(fp,"# DATE: {} UNITS: {} COMMENT: Electron temperature "
+  utils::print(fp,"# DATE: {} UNITS: {} COMMENT: Electron temperature "
              "{}x{}x{} grid at step {}. Created by fix {}\n", utils::current_date(),
              update->unit_style, nxgrid, nygrid, nzgrid, update->ntimestep, style);
 
diff --git a/src/INTEL/verlet_lrt_intel.cpp b/src/INTEL/verlet_lrt_intel.cpp
index 9df17d8cef..3e18295461 100644
--- a/src/INTEL/verlet_lrt_intel.cpp
+++ b/src/INTEL/verlet_lrt_intel.cpp
@@ -94,7 +94,7 @@ void VerletLRTIntel::setup(int flag)
   if (comm->me == 0 && screen) {
     fputs("Setting up VerletLRTIntel run ...\n",screen);
     if (flag) {
-      fmt::print(screen,"  Unit style    : {}\n"
+      utils::print(screen,"  Unit style    : {}\n"
                         "  Current step  : {}\n"
                         "  Time step     : {}\n",
                  update->unit_style,update->ntimestep,update->dt);
diff --git a/src/KOKKOS/min_kokkos.cpp b/src/KOKKOS/min_kokkos.cpp
index 3460fe9009..fca7a16e62 100644
--- a/src/KOKKOS/min_kokkos.cpp
+++ b/src/KOKKOS/min_kokkos.cpp
@@ -73,10 +73,10 @@ void MinKokkos::init()
 void MinKokkos::setup(int flag)
 {
   if (comm->me == 0 && screen) {
-    fmt::print(screen,"Setting up {} style minimization ...\n", update->minimize_style);
+    utils::print(screen,"Setting up {} style minimization ...\n", update->minimize_style);
     if (flag) {
-      fmt::print(screen,"  Unit style    : {}\n", update->unit_style);
-      fmt::print(screen,"  Current step  : {}\n", update->ntimestep);
+      utils::print(screen,"  Unit style    : {}\n", update->unit_style);
+      utils::print(screen,"  Current step  : {}\n", update->ntimestep);
       timer->print_timeout(screen);
     }
   }
diff --git a/src/KOKKOS/verlet_kokkos.cpp b/src/KOKKOS/verlet_kokkos.cpp
index d839362aa5..a492b5a9c9 100644
--- a/src/KOKKOS/verlet_kokkos.cpp
+++ b/src/KOKKOS/verlet_kokkos.cpp
@@ -77,7 +77,7 @@ void VerletKokkos::setup(int flag)
   if (comm->me == 0 && screen) {
     fputs("Setting up Verlet run ...\n",screen);
     if (flag) {
-      fmt::print(screen,"  Unit style    : {}\n"
+      utils::print(screen,"  Unit style    : {}\n"
                         "  Current step  : {}\n"
                         "  Time step     : {}\n",
                  update->unit_style,update->ntimestep,update->dt);
diff --git a/src/KSPACE/pair_lj_long_coul_long.cpp b/src/KSPACE/pair_lj_long_coul_long.cpp
index 5f3c0327db..2955b24fe8 100644
--- a/src/KSPACE/pair_lj_long_coul_long.cpp
+++ b/src/KSPACE/pair_lj_long_coul_long.cpp
@@ -410,7 +410,7 @@ void PairLJLongCoulLong::read_restart_settings(FILE *fp)
 void PairLJLongCoulLong::write_data(FILE *fp)
 {
   for (int i = 1; i <= atom->ntypes; i++)
-    fmt::print(fp,"{} {} {}\n",i,epsilon_read[i][i],sigma_read[i][i]);
+    utils::print(fp,"{} {} {}\n",i,epsilon_read[i][i],sigma_read[i][i]);
 }
 
 /* ----------------------------------------------------------------------
@@ -423,10 +423,10 @@ void PairLJLongCoulLong::write_data_all(FILE *fp)
   for (int i = 1; i <= atom->ntypes; i++) {
     for (int j = i; j <= atom->ntypes; j++) {
       if (ewald_order & (1<<6)) {
-        fmt::print(fp,"{} {} {} {}\n",i,j,
+        utils::print(fp,"{} {} {} {}\n",i,j,
                    epsilon[i][j],sigma[i][j]);
       } else {
-        fmt::print(fp,"{} {} {} {} {}\n",i,j,
+        utils::print(fp,"{} {} {} {} {}\n",i,j,
                    epsilon[i][j],sigma[i][j],cut_lj[i][j]);
       }
     }
diff --git a/src/LATBOLTZ/fix_lb_fluid.cpp b/src/LATBOLTZ/fix_lb_fluid.cpp
index 773f60cf0e..286b56cab5 100644
--- a/src/LATBOLTZ/fix_lb_fluid.cpp
+++ b/src/LATBOLTZ/fix_lb_fluid.cpp
@@ -2364,7 +2364,7 @@ void FixLbFluid::dump(const bigint step)
       bigint offset = frameindex * block * (1 + 3);
       double time = dump_time_index ? update->ntimestep * dt_lb : frameindex;
 
-      fmt::print(dump_file_handle_xdmf,
+      utils::print(dump_file_handle_xdmf,
                  "      <Grid Name=\"{}\">\n"
                  "        <Time Value=\"{:f}\"/>\n\n"
                  "        <Topology TopologyType=\"3DCoRectMesh\" Dimensions=\"{} {} {}\"/>\n"
@@ -2378,7 +2378,7 @@ void FixLbFluid::dump(const bigint step)
                  "        </Geometry>\n\n",
                  step, time, fluid_global_n0[2], fluid_global_n0[1], fluid_global_n0[0],
                  domain->boxlo[2], domain->boxlo[1], domain->boxlo[0], dx_lb, dx_lb, dx_lb);
-      fmt::print(dump_file_handle_xdmf,
+      utils::print(dump_file_handle_xdmf,
                  "        <Attribute Name=\"density\">\n"
                  "          <DataItem ItemType=\"Function\" Function=\"$0 * {:f}\" "
                  "Dimensions=\"{} {} {}\">\n"
@@ -2391,7 +2391,7 @@ void FixLbFluid::dump(const bigint step)
                  dm_lb / (dx_lb * dx_lb * dx_lb), fluid_global_n0[2], fluid_global_n0[1],
                  fluid_global_n0[0], sizeof(double), offset, fluid_global_n0[2], fluid_global_n0[1],
                  fluid_global_n0[0], dump_file_name_raw.c_str());
-      fmt::print(dump_file_handle_xdmf,
+      utils::print(dump_file_handle_xdmf,
                  "        <Attribute Name=\"velocity\" AttributeType=\"Vector\">\n"
                  "          <DataItem ItemType=\"Function\" Function=\"$0 * {:f}\" "
                  "Dimensions=\"{} {} {} 3\">\n"
@@ -2404,7 +2404,7 @@ void FixLbFluid::dump(const bigint step)
                  dx_lb / dt_lb, fluid_global_n0[2], fluid_global_n0[1], fluid_global_n0[0],
                  sizeof(double), offset + block * 1, fluid_global_n0[2], fluid_global_n0[1],
                  fluid_global_n0[0], dump_file_name_raw.c_str());
-      fmt::print(dump_file_handle_xdmf, "      </Grid>\n\n");
+      utils::print(dump_file_handle_xdmf, "      </Grid>\n\n");
 
       frameindex++;
     }
@@ -3726,18 +3726,18 @@ void FixLbFluid::initializeGeometry()
   if (!outfile)
     error->one(FLERR, " file {} could not be opened: {}", datfile, utils::getsyserror());
 
-  fmt::print(outfile, "\n me: {} px: {} py: {} pz: {}\n", me, comm->myloc[0], comm->myloc[1],
+  utils::print(outfile, "\n me: {} px: {} py: {} pz: {}\n", me, comm->myloc[0], comm->myloc[1],
              comm->myloc[2]);
 
   for (i = 0; i < subNbx; i++) {
-    fmt::print(outfile, "i={}\n", i);
+    utils::print(outfile, "i={}\n", i);
     for (k = subNbz - 1; k > -1; k--) {
       if (k == subNbz - 2 || k == 0) {
         for (j = 0; j < subNby + 2; j++) fputs("---", outfile);
         fputs("\n", outfile);
       }
       for (j = 0; j < subNby; j++) {
-        fmt::print(outfile, " {} ", sublattice[i][j][k].type);
+        utils::print(outfile, " {} ", sublattice[i][j][k].type);
         if (j == 0 || j == subNby - 2) fputs(" | ", outfile);
         if (j == subNby - 1) fputs("\n", outfile);
       }
@@ -3754,16 +3754,16 @@ void FixLbFluid::initializeGeometry()
   if (!outfile)
     error->one(FLERR, " file {} could not be opened: {}", datfile, utils::getsyserror());
 
-  fmt::print("\nme: {}\n", me);
+  utils::print("\nme: {}\n", me);
   for (i = 0; i < subNbx; i++) {
-    fmt::print("i={}\n", i);
+    utils::print("i={}\n", i);
     for (k = subNbz - 1; k > -1; k--) {
       if (k == subNbz - 2 || k == 0) {
         for (j = 0; j < subNby + 2; j++) fputs("---", outfile);
         fputs("\bn", outfile);
       }
       for (j = 0; j < subNby; j++) {
-        fmt::print(outfile, " {} ", sublattice[i][j][k].orientation);
+        utils::print(outfile, " {} ", sublattice[i][j][k].orientation);
         if (j == 0 || j == subNby - 2) fputs(" | ", outfile);
         if (j == subNby - 1) fputs("\n", outfile);
       }
diff --git a/src/MANYBODY/fix_qeq_comb.cpp b/src/MANYBODY/fix_qeq_comb.cpp
index 6edd2fbbb0..88c6fb4be4 100644
--- a/src/MANYBODY/fix_qeq_comb.cpp
+++ b/src/MANYBODY/fix_qeq_comb.cpp
@@ -203,7 +203,7 @@ void FixQEQComb::post_force(int /*vflag*/)
   // charge-equilibration loop
 
   if (me == 0 && fp)
-    fmt::print(fp,"Charge equilibration on step {}\n", update->ntimestep);
+    utils::print(fp,"Charge equilibration on step {}\n", update->ntimestep);
 
   heatpq = 0.05;
   qmass  = 0.016;
@@ -268,7 +268,7 @@ void FixQEQComb::post_force(int /*vflag*/)
     if (enegchk <= precision && enegmax <= 100.0*precision) break;
 
     if (me == 0 && fp)
-      fmt::print(fp,"  iteration: {}, enegtot {:.6g}, "
+      utils::print(fp,"  iteration: {}, enegtot {:.6g}, "
                  "enegmax {:.6g}, fq deviation: {:.6g}\n",
                  iloop,enegtot,enegmax,enegchk);
 
@@ -281,9 +281,9 @@ void FixQEQComb::post_force(int /*vflag*/)
 
   if (me == 0 && fp) {
     if (iloop == loopmax)
-      fmt::print(fp,"Charges did not converge in {} iterations\n",iloop);
+      utils::print(fp,"Charges did not converge in {} iterations\n",iloop);
     else
-      fmt::print(fp,"Charges converged in {} iterations to {:.10f} tolerance\n",
+      utils::print(fp,"Charges converged in {} iterations to {:.10f} tolerance\n",
                  iloop,enegchk);
   }
 }
diff --git a/src/MANYBODY/pair_comb3.cpp b/src/MANYBODY/pair_comb3.cpp
index b4228dbb4f..3a02ed73b1 100644
--- a/src/MANYBODY/pair_comb3.cpp
+++ b/src/MANYBODY/pair_comb3.cpp
@@ -164,7 +164,7 @@ void PairComb3::settings(int narg, char **arg)
   else error->all(FLERR,"Illegal pair_style command");
 
   if (comm->me == 0 && screen)
-    fmt::print(screen,"   PairComb3: polarization is {} \n",
+    utils::print(screen,"   PairComb3: polarization is {} \n",
                pol_flag ? "on" : "off");
 }
 
diff --git a/src/ML-POD/fitpod_command.cpp b/src/ML-POD/fitpod_command.cpp
index fbe9ecd396..ea8e5e22d3 100644
--- a/src/ML-POD/fitpod_command.cpp
+++ b/src/ML-POD/fitpod_command.cpp
@@ -163,15 +163,15 @@ void FitPOD::command(int narg, char **arg)
           n2 = fastpodptr->nComponents * fastpodptr->nClusters * fastpodptr->nelements;
         }
 
-        fmt::print(fp, "model_coefficients: {} {} {}\n", nCoeffAll, n1, n2);
+        utils::print(fp, "model_coefficients: {} {} {}\n", nCoeffAll, n1, n2);
         for (int count = 0; count < nCoeffAll; count++) {
-          fmt::print(fp, "{:<10.{}f}\n", desc.c[count], traindata.precision);
+          utils::print(fp, "{:<10.{}f}\n", desc.c[count], traindata.precision);
         }
         for (int count = 0; count < n1; count++) {
-          fmt::print(fp, "{:<10.{}f}\n", fastpodptr->Proj[count], 14);
+          utils::print(fp, "{:<10.{}f}\n", fastpodptr->Proj[count], 14);
         }
         for (int count = 0; count < n2; count++) {
-          fmt::print(fp, "{:<10.{}f}\n", fastpodptr->Centroids[count], 14);
+          utils::print(fp, "{:<10.{}f}\n", fastpodptr->Centroids[count], 14);
         }
         fclose(fp);
       }
@@ -1751,7 +1751,7 @@ void FitPOD::print_analysis(const datastruct &data, double *outarray, double *er
                   data.training ? "Training" : "Test");
 
   utils::logmesg(lmp, mystr);
-  fmt::print(fp_errors, mystr);
+  utils::print(fp_errors, mystr);
 
   std::string sa(lm + 80, '-');
   sa += '\n';
@@ -1759,12 +1759,12 @@ void FitPOD::print_analysis(const datastruct &data, double *outarray, double *er
       " {:^{}} | # configs |  # atoms  | MAE energy  | RMSE energy | MAE force  | RMSE force\n",
       "File", lm);
   utils::logmesg(lmp, sa + sb + sa);
-  fmt::print(fp_errors, sa + sb + sa);
+  utils::print(fp_errors, sa + sb + sa);
 
   int ci = 0, m = 8, nc = 0, nf = 0;
   for (int file = 0; file < nfiles; file++) {
-    fmt::print(fp_analysis, "# {}\n", data.filenames[file]);
-    fmt::print(fp_analysis,
+    utils::print(fp_analysis, "# {}\n", data.filenames[file]);
+    utils::print(fp_analysis,
                "  config   # atoms       volume        energy        DFT energy     energy error   "
                "  force          DFT force       force error\n");
 
@@ -1772,14 +1772,14 @@ void FitPOD::print_analysis(const datastruct &data, double *outarray, double *er
     int nconfigs = data.num_config[file];
     nc += nconfigs;
     for (int ii = 0; ii < nconfigs; ii++) {    // loop over each configuration in a file
-      fmt::print(fp_analysis, "{:6}   {:8}    ", outarray[m * ci], outarray[1 + m * ci]);
+      utils::print(fp_analysis, "{:6}   {:8}    ", outarray[m * ci], outarray[1 + m * ci]);
 
       double vol = latticevolume(&data.lattice[9 * ci]);
-      fmt::print(fp_analysis, "{:<15.10} ", vol);
+      utils::print(fp_analysis, "{:<15.10} ", vol);
 
       for (int count = 2; count < m; count++)
-        fmt::print(fp_analysis, "{:<15.10} ", outarray[count + m * ci]);
-      fmt::print(fp_analysis, "\n");
+        utils::print(fp_analysis, "{:<15.10} ", outarray[count + m * ci]);
+      utils::print(fp_analysis, "\n");
 
       nforceall += 3 * data.num_atom[ci];
       ci += 1;
@@ -1792,23 +1792,23 @@ void FitPOD::print_analysis(const datastruct &data, double *outarray, double *er
                     data.filenames[file], lm, nconfigs, nforceall / 3, errors[0 + 4 * q],
                     errors[1 + 4 * q], errors[2 + 4 * q], errors[3 + 4 * q]);
     utils::logmesg(lmp, s);
-    fmt::print(fp_errors, s);
+    utils::print(fp_errors, s);
   }
   utils::logmesg(lmp, sa);
-  fmt::print(fp_errors, sa);
+  utils::print(fp_errors, sa);
 
   auto s =
       fmt::format("{:<{}} {:>10} {:>11}     {:<10.6f}    {:<10.6f}    {:<10.6f}    {:<10.6f}\n",
                   "All files", lm, nc, nf / 3, errors[0], errors[1], errors[2], errors[3]);
   utils::logmesg(lmp, s + sa);
-  fmt::print(fp_errors, "{}", s + sa);
+  utils::print(fp_errors, "{}", s + sa);
 
   mystr =
       fmt::format("**************** End of Error Analysis for the {} Data Set ****************\n",
                   data.training ? "Training" : "Test");
 
   utils::logmesg(lmp, mystr);
-  fmt::print(fp_errors, mystr);
+  utils::print(fp_errors, mystr);
 
   fclose(fp_errors);
   fclose(fp_analysis);
@@ -2254,14 +2254,14 @@ void FitPOD::savedata2textfile(std::string filename, std::string text, double *A
     int precision = 15;
     FILE *fp = fopen(filename.c_str(), "w");
     if (dim == 1) {
-      fmt::print(fp, text, n);
-      for (int i = 0; i < n; i++) fmt::print(fp, "{:<10.{}f} \n", A[i], precision);
+      utils::print(fp, text, n);
+      for (int i = 0; i < n; i++) utils::print(fp, "{:<10.{}f} \n", A[i], precision);
     } else if (dim == 2) {
-      fmt::print(fp, text, n);
-      fmt::print(fp, "{} \n", m);
+      utils::print(fp, text, n);
+      utils::print(fp, "{} \n", m);
       for (int j = 0; j < n; j++) {
-        for (int i = 0; i < m; i++) fmt::print(fp, "{:<10.{}f}     ", A[j + i * n], precision);
-        fmt::print(fp, "   \n");
+        for (int i = 0; i < m; i++) utils::print(fp, "{:<10.{}f}     ", A[j + i * n], precision);
+        utils::print(fp, "   \n");
       }
     }
     fclose(fp);
diff --git a/src/MOLECULE/fix_cmap.cpp b/src/MOLECULE/fix_cmap.cpp
index 02116965b5..29fa8e4072 100644
--- a/src/MOLECULE/fix_cmap.cpp
+++ b/src/MOLECULE/fix_cmap.cpp
@@ -1051,7 +1051,7 @@ bigint FixCMAP::read_data_skip_lines(char * /*keyword*/)
 
 void FixCMAP::write_data_header(FILE *fp, int /*mth*/)
 {
-  fmt::print(fp,"{} crossterms\n",ncmap);
+  utils::print(fp,"{} crossterms\n",ncmap);
 }
 
 /* ----------------------------------------------------------------------
@@ -1129,7 +1129,7 @@ void FixCMAP::write_data_section(int /*mth*/, FILE *fp,
                                   int n, double **buf, int index)
 {
   for (int i = 0; i < n; i++)
-    fmt::print(fp,"{} {} {} {} {} {} {}\n",
+    utils::print(fp,"{} {} {} {} {} {} {}\n",
                index+i,ubuf(buf[i][0]).i, ubuf(buf[i][1]).i, ubuf(buf[i][2]).i,
                ubuf(buf[i][3]).i,ubuf(buf[i][4]).i,ubuf(buf[i][5]).i);
 }
diff --git a/src/OPENMP/fix_qeq_comb_omp.cpp b/src/OPENMP/fix_qeq_comb_omp.cpp
index a2fcf85367..8d5eb284cc 100644
--- a/src/OPENMP/fix_qeq_comb_omp.cpp
+++ b/src/OPENMP/fix_qeq_comb_omp.cpp
@@ -99,7 +99,7 @@ void FixQEQCombOMP::post_force(int /* vflag */)
 
   // charge-equilibration loop
 
-  if (me == 0 && fp) fmt::print(fp, "Charge equilibration on step {}\n", update->ntimestep);
+  if (me == 0 && fp) utils::print(fp, "Charge equilibration on step {}\n", update->ntimestep);
 
   heatpq = 0.05;
   qmass = 0.016;
diff --git a/src/PHONON/dynamical_matrix.cpp b/src/PHONON/dynamical_matrix.cpp
index c2ba34c4c2..a0199747c4 100644
--- a/src/PHONON/dynamical_matrix.cpp
+++ b/src/PHONON/dynamical_matrix.cpp
@@ -282,7 +282,7 @@ void DynamicalMatrix::calculateMatrix()
 
   if (me == 0 && screen) {
     fputs("Calculating Dynamical Matrix ...\n", screen);
-    fmt::print(screen,"  Total # of atoms = {}\n"
+    utils::print(screen,"  Total # of atoms = {}\n"
                       "  Atoms in group = {}\n"
                       "  Total dynamical matrix elements = {}\n",
                natoms, gcount, dynlen*dynlen);
diff --git a/src/PHONON/fix_phonon.cpp b/src/PHONON/fix_phonon.cpp
index 74670ebde5..37f84b6f12 100644
--- a/src/PHONON/fix_phonon.cpp
+++ b/src/PHONON/fix_phonon.cpp
@@ -186,21 +186,21 @@ FixPhonon::FixPhonon(LAMMPS *lmp,  int narg, char **arg) : Fix(lmp, narg, arg)
     flog = fopen(logfile, "w");
     if (flog == nullptr)
       error->one(FLERR,"Can not open output file {}: {}", logfile,utils::getsyserror());
-    fmt::print(flog,"############################################################\n");
-    fmt::print(flog,"# group name of the atoms under study      : {}\n", group->names[igroup]);
-    fmt::print(flog,"# total number of atoms in the group       : {}\n", ngroup);
-    fmt::print(flog,"# dimension of the system                  : {} D\n", sysdim);
-    fmt::print(flog,"# number of atoms per unit cell            : {}\n", nucell);
-    fmt::print(flog,"# dimension of the FFT mesh                : {} x {} x {}\n", nx, ny, nz);
-    fmt::print(flog,"# number of wait steps before measurement  : {}\n", waitsteps);
-    fmt::print(flog,"# frequency of the measurement             : {}\n", nevery);
-    fmt::print(flog,"# output result after this many measurement: {}\n", nfreq);
-    fmt::print(flog,"# number of processors used by this run    : {}\n", nprocs);
-    fmt::print(flog,"############################################################\n");
-    fmt::print(flog,"# mapping information between lattice indices and atom id\n");
-    fmt::print(flog,"# nx ny nz nucell\n");
-    fmt::print(flog,"{} {} {} {}\n", nx, ny, nz, nucell);
-    fmt::print(flog,"# l1 l2 l3 k atom_id\n");
+    utils::print(flog,"############################################################\n");
+    utils::print(flog,"# group name of the atoms under study      : {}\n", group->names[igroup]);
+    utils::print(flog,"# total number of atoms in the group       : {}\n", ngroup);
+    utils::print(flog,"# dimension of the system                  : {} D\n", sysdim);
+    utils::print(flog,"# number of atoms per unit cell            : {}\n", nucell);
+    utils::print(flog,"# dimension of the FFT mesh                : {} x {} x {}\n", nx, ny, nz);
+    utils::print(flog,"# number of wait steps before measurement  : {}\n", waitsteps);
+    utils::print(flog,"# frequency of the measurement             : {}\n", nevery);
+    utils::print(flog,"# output result after this many measurement: {}\n", nfreq);
+    utils::print(flog,"# number of processors used by this run    : {}\n", nprocs);
+    utils::print(flog,"############################################################\n");
+    utils::print(flog,"# mapping information between lattice indices and atom id\n");
+    utils::print(flog,"# nx ny nz nucell\n");
+    utils::print(flog,"{} {} {} {}\n", nx, ny, nz, nucell);
+    utils::print(flog,"# l1 l2 l3 k atom_id\n");
     int ix, iy, iz, iu;
     for (idx = 0; idx < ngroup; ++idx) {
       itag = surf2tag[idx];
@@ -208,9 +208,9 @@ FixPhonon::FixPhonon(LAMMPS *lmp,  int narg, char **arg) : Fix(lmp, narg, arg)
       iz   = (idx/nucell)%nz;
       iy   = (idx/(nucell*nz))%ny;
       ix   = (idx/(nucell*nz*ny))%nx;
-      fmt::print(flog,"{} {} {} {} {}\n", ix, iy, iz, iu, itag);
+      utils::print(flog,"{} {} {} {} {}\n", ix, iy, iz, iu, itag);
     }
-    fmt::print(flog,"############################################################\n");
+    utils::print(flog,"############################################################\n");
     fflush(flog);
   }
   surf2tag.clear();
@@ -737,16 +737,16 @@ void FixPhonon::postprocess( )
     fclose(fp_bin);
 
     // write log file, here however, it is the dynamical matrix that is written
-    fmt::print(flog,"############################################################\n");
-    fmt::print(flog,"# Current time step                      : {}\n", update->ntimestep);
-    fmt::print(flog,"# Total number of measurements           : {}\n", neval);
-    fmt::print(flog,"# Average temperature of the measurement : {}\n", TempAve);
-    fmt::print(flog,"# Boltzmann constant under current units : {}\n", boltz);
-    fmt::print(flog,"# basis vector A1 = [{} {} {}]\n", basevec[0], basevec[1], basevec[2]);
-    fmt::print(flog,"# basis vector A2 = [{} {} {}]\n", basevec[3], basevec[4], basevec[5]);
-    fmt::print(flog,"# basis vector A3 = [{} {} {}]\n", basevec[6], basevec[7], basevec[8]);
-    fmt::print(flog,"############################################################\n");
-    fmt::print(flog,"# qx\t qy \t qz \t\t Phi(q)\n");
+    utils::print(flog,"############################################################\n");
+    utils::print(flog,"# Current time step                      : {}\n", update->ntimestep);
+    utils::print(flog,"# Total number of measurements           : {}\n", neval);
+    utils::print(flog,"# Average temperature of the measurement : {}\n", TempAve);
+    utils::print(flog,"# Boltzmann constant under current units : {}\n", boltz);
+    utils::print(flog,"# basis vector A1 = [{} {} {}]\n", basevec[0], basevec[1], basevec[2]);
+    utils::print(flog,"# basis vector A2 = [{} {} {}]\n", basevec[3], basevec[4], basevec[5]);
+    utils::print(flog,"# basis vector A3 = [{} {} {}]\n", basevec[6], basevec[7], basevec[8]);
+    utils::print(flog,"############################################################\n");
+    utils::print(flog,"# qx\t qy \t qz \t\t Phi(q)\n");
 
     EnforceASR();
 
@@ -765,10 +765,10 @@ void FixPhonon::postprocess( )
         double qy = double(iy)/double(ny);
         for (int iz = 0; iz < nz; ++iz) {
           double qz = double(iz)/double(nz);
-          fmt::print(flog,"{} {} {}", qx, qy, qz);
+          utils::print(flog,"{} {} {}", qx, qy, qz);
           for (idim = 0; idim < fft_dim2; ++idim)
-            fmt::print(flog, " {} {}", std::real(Phi_all[idq][idim]), std::imag(Phi_all[idq][idim]));
-          fmt::print(flog, "\n");
+            utils::print(flog, " {} {}", std::real(Phi_all[idq][idim]), std::imag(Phi_all[idq][idim]));
+          utils::print(flog, "\n");
           ++idq;
         }
       }
diff --git a/src/PHONON/third_order.cpp b/src/PHONON/third_order.cpp
index c31aae0086..378905bd29 100644
--- a/src/PHONON/third_order.cpp
+++ b/src/PHONON/third_order.cpp
@@ -295,7 +295,7 @@ void ThirdOrder::calculateMatrix()
 
   if (comm->me == 0 && screen) {
     fputs("Calculating Third Order ...\n", screen);
-    fmt::print(screen,"  Total # of atoms = {}\n"
+    utils::print(screen,"  Total # of atoms = {}\n"
                       "  Atoms in group = {}\n"
                       "  Total third order elements = {}\n",
                       natoms, gcount, dynlen*dynlen*dynlen);
@@ -432,7 +432,7 @@ void ThirdOrder::writeMatrix(double *dynmat, bigint i, int a, bigint j, int b)
       for (int k = 0; k < atom->natoms; k++){
         norm = square(dynmat[k*3])+square(dynmat[k*3+1])+square(dynmat[k*3+2]);
         if (norm > 1.0e-16)
-          fmt::print(fp, "{} {} {} {} {} {:17.8f} {:17.8f} {:17.8f}\n",
+          utils::print(fp, "{} {} {} {} {} {:17.8f} {:17.8f} {:17.8f}\n",
                      i+1, a+1, j+1, b+1, k+1, dynmat[k*3] * conversion,
                      dynmat[k*3+1] * conversion, dynmat[k*3+2] * conversion);
       }
@@ -440,7 +440,7 @@ void ThirdOrder::writeMatrix(double *dynmat, bigint i, int a, bigint j, int b)
       for (int k = 0; k < gcount; k++){
         norm = square(dynmat[k*3])+square(dynmat[k*3+1])+square(dynmat[k*3+2]);
         if (norm > 1.0e-16)
-          fmt::print(fp, "{} {} {} {} {} {:17.8f} {:17.8f} {:17.8f}\n",
+          utils::print(fp, "{} {} {} {} {} {:17.8f} {:17.8f} {:17.8f}\n",
                      i+1, a+1, j+1, b+1, groupmap[k]+1, dynmat[k*3] * conversion,
                      dynmat[k*3+1] * conversion, dynmat[k*3+2] * conversion);
       }
diff --git a/src/QTB/fix_qbmsst.cpp b/src/QTB/fix_qbmsst.cpp
index 7dd7547efd..883e65b09e 100644
--- a/src/QTB/fix_qbmsst.cpp
+++ b/src/QTB/fix_qbmsst.cpp
@@ -360,7 +360,7 @@ void FixQBMSST::init()
     h_timestep=alpha*dtv;
   }
   if (comm->me == 0 && screen)
-    fmt::print(screen,"The effective maximum frequency is now {} inverse time unit "
+    utils::print(screen,"The effective maximum frequency is now {} inverse time unit "
                "with alpha value as {}!\n", 0.5/h_timestep, alpha);
 
   //gfactor is the random force \sqrt{\frac{2\gamma{}m_{i}}{\alpha*\delta{}t}}, \sqrt{12} makes the random array variance equal to unit.
diff --git a/src/QTB/fix_qtb.cpp b/src/QTB/fix_qtb.cpp
index 8f73a04927..4324238b97 100644
--- a/src/QTB/fix_qtb.cpp
+++ b/src/QTB/fix_qtb.cpp
@@ -170,7 +170,7 @@ void FixQTB::init()
     h_timestep=alpha*dtv;
   }
   if (comm->me == 0 && screen)
-    fmt::print(screen,"The effective maximum frequency is now {} inverse time unit "
+    utils::print(screen,"The effective maximum frequency is now {} inverse time unit "
                "with alpha value as {}!\n", 0.5/h_timestep, alpha);
 
   // set force prefactors
diff --git a/src/REAXFF/fix_reaxff_bonds.cpp b/src/REAXFF/fix_reaxff_bonds.cpp
index a5ce478c1d..54ad593486 100644
--- a/src/REAXFF/fix_reaxff_bonds.cpp
+++ b/src/REAXFF/fix_reaxff_bonds.cpp
@@ -253,11 +253,11 @@ void FixReaxFFBonds::RecvBuffer(double *buf, int nbuf, int nbuf_local,
   MPI_Request irequest, irequest2;
 
   if (me == 0) {
-    fmt::print(fp,"# Timestep {}\n#\n",ntimestep);
-    fmt::print(fp,"# Number of particles {}\n#\n",natoms);
-    fmt::print(fp,"# Max number of bonds per atom {} with coarse bond order cutoff {:5.3f}\n",
+    utils::print(fp,"# Timestep {}\n#\n",ntimestep);
+    utils::print(fp,"# Number of particles {}\n#\n",natoms);
+    utils::print(fp,"# Max number of bonds per atom {} with coarse bond order cutoff {:5.3f}\n",
                maxnum,cutof3);
-    fmt::print(fp,"# Particle connection table and bond orders\n"
+    utils::print(fp,"# Particle connection table and bond orders\n"
                "# id type nb id_1...id_nb mol bo_1...bo_nb abo nlp q\n");
   }
 
@@ -292,7 +292,7 @@ void FixReaxFFBonds::RecvBuffer(double *buf, int nbuf, int nbuf_local,
         j += (1+numbonds);
 
         mesg += fmt::format("{:14.3f}{:14.3f}{:14.3f}\n",sbotmp,nlptmp,avqtmp);
-        fmt::print(fp, mesg);
+        utils::print(fp, mesg);
       }
     }
   } else {
diff --git a/src/REAXFF/fix_reaxff_species.cpp b/src/REAXFF/fix_reaxff_species.cpp
index 4ef7799c24..1916597a69 100644
--- a/src/REAXFF/fix_reaxff_species.cpp
+++ b/src/REAXFF/fix_reaxff_species.cpp
@@ -794,12 +794,12 @@ void FixReaxFFSpecies::WriteFormulas(int Nmole, int Nspec)
         if (itemp != 1) molname += std::to_string(itemp);
       }
     }
-    fmt::print(fp, " {:>11}", molname);
+    utils::print(fp, " {:>11}", molname);
   }
   fputs("\n", fp);
 
-  fmt::print(fp, "{:>11} {:>11} {:>11}", ntimestep, Nmole, Nspec);
-  for (i = 0; i < Nmoltype; i++) fmt::print(fp, " {:>11}", NMol[i]);
+  utils::print(fp, "{:>11} {:>11} {:>11}", ntimestep, Nmole, Nspec);
+  for (i = 0; i < Nmoltype; i++) utils::print(fp, " {:>11}", NMol[i]);
   fputs("\n", fp);
 }
 
@@ -838,7 +838,7 @@ void FixReaxFFSpecies::WritePos(int Nmole, int Nspec)
   for (int j = 0; j < 3; j++) halfbox[j] = box[j] / 2;
 
   if (comm->me == 0) {
-    fmt::print(pos,
+    utils::print(pos,
                "Timestep {} NMole {}  NSpec {}  xlo {:f}  "
                "xhi {:f}  ylo {:f}  yhi {:f}  zlo {:f}  zhi {:f}\n",
                update->ntimestep, Nmole, Nspec, domain->boxlo[0], domain->boxhi[0],
@@ -1062,7 +1062,7 @@ void FixReaxFFSpecies::DeleteSpecies(int Nmole, int Nspec)
       for (int m = 0; m < Nspec; m++) {
         if (deletecount[m] > 0) {
           if (printflag == 0) {
-            fmt::print(fdel, "Timestep {}", update->ntimestep);
+            utils::print(fdel, "Timestep {}", update->ntimestep);
             printflag = 1;
           }
           fprintf(fdel, " %g ", deletecount[m]);
@@ -1085,7 +1085,7 @@ void FixReaxFFSpecies::DeleteSpecies(int Nmole, int Nspec)
         if (deletecount[i]) writeflag = 1;
 
       if (writeflag) {
-        fmt::print(fdel, "{}", update->ntimestep);
+        utils::print(fdel, "{}", update->ntimestep);
         for (i = 0; i < ndelspec; i++) { fprintf(fdel, "\t%g", deletecount[i]); }
         fprintf(fdel, "\n");
         fflush(fdel);
diff --git a/src/REPLICA/fix_alchemy.cpp b/src/REPLICA/fix_alchemy.cpp
index f3b79d0956..69a2c3f36a 100644
--- a/src/REPLICA/fix_alchemy.cpp
+++ b/src/REPLICA/fix_alchemy.cpp
@@ -242,8 +242,8 @@ void FixAlchemy::setup(int vflag)
   if (universe->me == 0) {
     progress = 0;
     auto msg = fmt::format("Starting alchemical run\n");
-    if (universe->uscreen) fmt::print(universe->uscreen, msg);
-    if (universe->ulogfile) fmt::print(universe->ulogfile, msg);
+    if (universe->uscreen) utils::print(universe->uscreen, msg);
+    if (universe->ulogfile) utils::print(universe->ulogfile, msg);
   }
 
   // recheck domain decomposition, atom ordering, and synchronize positions
@@ -325,8 +325,8 @@ void FixAlchemy::post_force(int /*vflag*/)
     if ((status / 10) > (progress / 10)) {
       progress = status;
       auto msg = fmt::format("  Alchemical run progress: {:>3d}%\n", progress);
-      if (universe->uscreen) fmt::print(universe->uscreen, msg);
-      if (universe->ulogfile) fmt::print(universe->ulogfile, msg);
+      if (universe->uscreen) utils::print(universe->uscreen, msg);
+      if (universe->ulogfile) utils::print(universe->ulogfile, msg);
     }
   }
 }
diff --git a/src/REPLICA/neb.cpp b/src/REPLICA/neb.cpp
index b14748565b..4b242965c8 100644
--- a/src/REPLICA/neb.cpp
+++ b/src/REPLICA/neb.cpp
@@ -241,19 +241,19 @@ void NEB::run()
 
   if (me_universe == 0) {
     if (uscreen) {
-      fmt::print(uscreen, "    Step     {:^14} {:^14} {:^14} {:^14} {:^14} {:^14} {:^14} {:^14} ",
+      utils::print(uscreen, "    Step     {:^14} {:^14} {:^14} {:^14} {:^14} {:^14} {:^14} {:^14} ",
                  "MaxReplicaForce", "MaxAtomForce", "GradV0", "GradV1", "GradVc", "EBF", "EBR",
                  "RDT");
 
       if (print_mode != TERSE) {
         for (int i = 1; i <= nreplica; ++i)
-          fmt::print(uscreen, "{:^14} {:^14} ", "RD" + std::to_string(i), "PE" + std::to_string(i));
+          utils::print(uscreen, "{:^14} {:^14} ", "RD" + std::to_string(i), "PE" + std::to_string(i));
       }
 
       if (print_mode == VERBOSE) {
         for (int i = 1; i <= nreplica; ++i) {
           auto idx = std::to_string(i);
-          fmt::print(uscreen, "{:^12}{:^12}{:^12} {:^12} {:^12}{:^12} ", "pathangle" + idx,
+          utils::print(uscreen, "{:^12}{:^12}{:^12} {:^12} {:^12}{:^12} ", "pathangle" + idx,
                      "angletangrad" + idx, "anglegrad" + idx, "gradV" + idx, "RepForce" + idx,
                      "MaxAtomForce" + idx);
         }
@@ -262,20 +262,20 @@ void NEB::run()
     }
 
     if (ulogfile) {
-      fmt::print(ulogfile, "    Step     {:^14} {:^14} {:^14} {:^14} {:^14} {:^14} {:^14} {:^14} ",
+      utils::print(ulogfile, "    Step     {:^14} {:^14} {:^14} {:^14} {:^14} {:^14} {:^14} {:^14} ",
                  "MaxReplicaForce", "MaxAtomForce", "GradV0", "GradV1", "GradVc", "EBF", "EBR",
                  "RDT");
 
       if (print_mode != TERSE) {
         for (int i = 1; i <= nreplica; ++i)
-          fmt::print(ulogfile, "{:^14} {:^14} ", "RD" + std::to_string(i),
+          utils::print(ulogfile, "{:^14} {:^14} ", "RD" + std::to_string(i),
                      "PE" + std::to_string(i));
       }
 
       if (print_mode == VERBOSE) {
         for (int i = 1; i <= nreplica; ++i) {
           auto idx = std::to_string(i);
-          fmt::print(ulogfile, "{:^12}{:^12}{:^12} {:^12} {:^12}{:^12} ", "pathangle" + idx,
+          utils::print(ulogfile, "{:^12}{:^12}{:^12} {:^12} {:^12}{:^12} ", "pathangle" + idx,
                      "angletangrad" + idx, "anglegrad" + idx, "gradV" + idx, "RepForce" + idx,
                      "MaxAtomForce" + idx);
         }
@@ -340,19 +340,19 @@ void NEB::run()
 
   if (me_universe == 0) {
     if (uscreen) {
-      fmt::print(uscreen, "    Step     {:^14} {:^14} {:^14} {:^14} {:^14} {:^14} {:^14} {:^14} ",
+      utils::print(uscreen, "    Step     {:^14} {:^14} {:^14} {:^14} {:^14} {:^14} {:^14} {:^14} ",
                  "MaxReplicaForce", "MaxAtomForce", "GradV0", "GradV1", "GradVc", "EBF", "EBR",
                  "RDT");
 
       if (print_mode != TERSE) {
         for (int i = 1; i <= nreplica; ++i)
-          fmt::print(uscreen, "{:^14} {:^14} ", "RD" + std::to_string(i), "PE" + std::to_string(i));
+          utils::print(uscreen, "{:^14} {:^14} ", "RD" + std::to_string(i), "PE" + std::to_string(i));
       }
 
       if (print_mode == VERBOSE) {
         for (int i = 1; i <= nreplica; ++i) {
           auto idx = std::to_string(i);
-          fmt::print(uscreen, "{:^12}{:^12}{:^12} {:^12} {:^12}{:^12} ", "pathangle" + idx,
+          utils::print(uscreen, "{:^12}{:^12}{:^12} {:^12} {:^12}{:^12} ", "pathangle" + idx,
                      "angletangrad" + idx, "anglegrad" + idx, "gradV" + idx, "RepForce" + idx,
                      "MaxAtomForce" + idx);
         }
@@ -361,20 +361,20 @@ void NEB::run()
     }
 
     if (ulogfile) {
-      fmt::print(ulogfile, "    Step     {:^14} {:^14} {:^14} {:^14} {:^14} {:^14} {:^14} {:^14} ",
+      utils::print(ulogfile, "    Step     {:^14} {:^14} {:^14} {:^14} {:^14} {:^14} {:^14} {:^14} ",
                  "MaxReplicaForce", "MaxAtomForce", "GradV0", "GradV1", "GradVc", "EBF", "EBR",
                  "RDT");
 
       if (print_mode != TERSE) {
         for (int i = 1; i <= nreplica; ++i)
-          fmt::print(ulogfile, "{:^14} {:^14} ", "RD" + std::to_string(i),
+          utils::print(ulogfile, "{:^14} {:^14} ", "RD" + std::to_string(i),
                      "PE" + std::to_string(i));
       }
 
       if (print_mode == VERBOSE) {
         for (int i = 1; i <= nreplica; ++i) {
           auto idx = std::to_string(i);
-          fmt::print(ulogfile, "{:^12}{:^12}{:^12} {:^12} {:^12}{:^12} ", "pathangle" + idx,
+          utils::print(ulogfile, "{:^12}{:^12}{:^12} {:^12} {:^12}{:^12} ", "pathangle" + idx,
                      "angletangrad" + idx, "anglegrad" + idx, "gradV" + idx, "RepForce" + idx,
                      "MaxAtomForce" + idx);
         }
diff --git a/src/REPLICA/prd.cpp b/src/REPLICA/prd.cpp
index 252f74a4e3..91150d8a38 100644
--- a/src/REPLICA/prd.cpp
+++ b/src/REPLICA/prd.cpp
@@ -417,8 +417,8 @@ void PRD::command(int narg, char **arg)
   if (me_universe == 0) {
     auto mesg = fmt::format("Loop time of {} on {} procs for {} steps with {} atoms\n",
                             timer->get_wall(Timer::TOTAL), nprocs_universe, nsteps,atom->natoms);
-    if (universe->uscreen) fmt::print(universe->uscreen, mesg);
-    if (universe->ulogfile) fmt::print(universe->ulogfile, mesg);
+    if (universe->uscreen) utils::print(universe->uscreen, mesg);
+    if (universe->ulogfile) utils::print(universe->ulogfile, mesg);
   }
 
   if (me == 0) utils::logmesg(lmp,"\nPRD done\n");
@@ -725,8 +725,8 @@ void PRD::log_event()
                             fix_event->event_number, fix_event->correlated_event,
                             fix_event->ncoincident, fix_event->replica_number);
 
-    if (universe->uscreen) fmt::print(universe->uscreen, mesg);
-    if (universe->ulogfile) fmt::print(universe->ulogfile, mesg);
+    if (universe->uscreen) utils::print(universe->uscreen, mesg);
+    if (universe->ulogfile) utils::print(universe->ulogfile, mesg);
   }
 }
 
diff --git a/src/REPLICA/tad.cpp b/src/REPLICA/tad.cpp
index b9b04a63d5..38ddfceb84 100644
--- a/src/REPLICA/tad.cpp
+++ b/src/REPLICA/tad.cpp
@@ -366,8 +366,8 @@ void TAD::command(int narg, char **arg)
   if (me_universe == 0) {
     auto mesg = fmt::format("Loop time of {} on {} procs for {} steps with {} atoms\n",
                             timer->get_wall(Timer::TOTAL), nprocs_universe, nsteps,atom->natoms);
-    if (universe->uscreen) fmt::print(universe->uscreen, mesg);
-    if (universe->ulogfile) fmt::print(universe->ulogfile, mesg);
+    if (universe->uscreen) utils::print(universe->uscreen, mesg);
+    if (universe->ulogfile) utils::print(universe->ulogfile, mesg);
   }
 
   if ((me_universe == 0) && ulogfile_neb) fclose(ulogfile_neb);
@@ -504,8 +504,8 @@ void TAD::log_event(int ievent)
                             fix_event->event_number, ievent, "E ", fix_event->ebarrier,
                             tfrac, fix_event->tlo, deltfirst);
 
-    if (universe->uscreen) fmt::print(universe->uscreen, mesg);
-    if (universe->ulogfile) fmt::print(universe->ulogfile, mesg);
+    if (universe->uscreen) utils::print(universe->uscreen, mesg);
+    if (universe->ulogfile) utils::print(universe->ulogfile, mesg);
   }
 
   // dump snapshot of quenched coords
@@ -895,8 +895,8 @@ void TAD::compute_tlo(int ievent)
                             fix_event->event_number, ievent, statstr, ebarrier, tfrac,
                             fix_event->tlo, deltlo);
 
-    if (universe->uscreen) fmt::print(universe->uscreen, mesg);
-    if (universe->ulogfile) fmt::print(universe->ulogfile, mesg);
+    if (universe->uscreen) utils::print(universe->uscreen, mesg);
+    if (universe->ulogfile) utils::print(universe->ulogfile, mesg);
   }
 }
 
diff --git a/src/RIGID/fix_rigid.cpp b/src/RIGID/fix_rigid.cpp
index fc99e637f9..b0c6d46ee4 100644
--- a/src/RIGID/fix_rigid.cpp
+++ b/src/RIGID/fix_rigid.cpp
@@ -1,3 +1,4 @@
+
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -2436,8 +2437,8 @@ void FixRigid::write_restart_file(const char *file)
   if (fp == nullptr)
     error->one(FLERR,"Cannot open fix rigid restart file {}: {}",outfile,utils::getsyserror());
 
-  fmt::print(fp,"# fix rigid mass, COM, inertia tensor info for {} bodies on timestep {}\n\n",nbody,update->ntimestep);
-  fmt::print(fp,"{}\n",nbody);
+  utils::print(fp,"# fix rigid mass, COM, inertia tensor info for {} bodies on timestep {}\n\n",nbody,update->ntimestep);
+  utils::print(fp,"{}\n",nbody);
 
   // compute I tensor against xyz axes from diagonalized I and current quat
   // Ispace = P Idiag P_transpose
diff --git a/src/RIGID/fix_rigid_small.cpp b/src/RIGID/fix_rigid_small.cpp
index 0bfd8032c5..6ba2e5eb1c 100644
--- a/src/RIGID/fix_rigid_small.cpp
+++ b/src/RIGID/fix_rigid_small.cpp
@@ -2625,9 +2625,9 @@ void FixRigidSmall::write_restart_file(const char *file)
       error->one(FLERR, "Cannot open fix {} restart file {}: {}",
                  style, outfile, utils::getsyserror());
 
-    fmt::print(fp,"# fix rigid mass, COM, inertia tensor info for "
+    utils::print(fp,"# fix rigid mass, COM, inertia tensor info for "
                "{} bodies on timestep {}\n\n",nbody,update->ntimestep);
-    fmt::print(fp,"{}\n",nbody);
+    utils::print(fp,"{}\n",nbody);
   }
 
   // communication buffer for all my rigid body info
diff --git a/src/SPIN/neb_spin.cpp b/src/SPIN/neb_spin.cpp
index b1b9dc077e..00b92b906a 100644
--- a/src/SPIN/neb_spin.cpp
+++ b/src/SPIN/neb_spin.cpp
@@ -805,7 +805,7 @@ void NEBSpin::print_status()
     FILE *uscreen = universe->uscreen;
     FILE *ulogfile = universe->ulogfile;
     if (uscreen) {
-      fmt::print(uscreen,"{} {:12.8g} {:12.8g} ",update->ntimestep,fmaxreplica,fmaxatom);
+      utils::print(uscreen,"{} {:12.8g} {:12.8g} ",update->ntimestep,fmaxreplica,fmaxatom);
       fprintf(uscreen,"%12.8g %12.8g %12.8g ",gradvnorm0,gradvnorm1,gradvnormc);
       fprintf(uscreen,"%12.8g %12.8g %12.8g ",ebf,ebr,endpt);
       for (int i = 0; i < nreplica; i++)
@@ -819,7 +819,7 @@ void NEBSpin::print_status()
     }
 
     if (ulogfile) {
-      fmt::print(ulogfile,"{} {:12.8} {:12.8g} ",update->ntimestep,fmaxreplica,fmaxatom);
+      utils::print(ulogfile,"{} {:12.8} {:12.8g} ",update->ntimestep,fmaxreplica,fmaxatom);
       fprintf(ulogfile,"%12.8g %12.8g %12.8g ",gradvnorm0,gradvnorm1,gradvnormc);
       fprintf(ulogfile,"%12.8g %12.8g %12.8g ",ebf,ebr,endpt);
       for (int i = 0; i < nreplica; i++)
diff --git a/src/SRD/fix_srd.cpp b/src/SRD/fix_srd.cpp
index 9b153a1c28..6b8ce1e9d6 100644
--- a/src/SRD/fix_srd.cpp
+++ b/src/SRD/fix_srd.cpp
@@ -3956,7 +3956,7 @@ void FixSRD::print_collision(int i, int j, int ibounce, double t_remain, double
   double **v = atom->v;
 
   if (type != WALL) {
-    fmt::print("COLLISION between SRD {} and BIG {}\n", atom->tag[i], atom->tag[j]);
+    utils::print("COLLISION between SRD {} and BIG {}\n", atom->tag[i], atom->tag[j]);
     printf("  bounce # = %d\n", ibounce + 1);
     printf("  local indices: %d %d\n", i, j);
     printf("  timestep = %g\n", dt);
@@ -3997,7 +3997,7 @@ void FixSRD::print_collision(int i, int j, int ibounce, double t_remain, double
   } else {
     int dim = wallwhich[j] / 2;
 
-    fmt::print("COLLISION between SRD {} and WALL {}\n", atom->tag[i], j);
+    utils::print("COLLISION between SRD {} and WALL {}\n", atom->tag[i], j);
     printf("  bounce # = %d\n", ibounce + 1);
     printf("  local indices: %d %d\n", i, j);
     printf("  timestep = %g\n", dt);
diff --git a/src/UEF/dump_cfg_uef.cpp b/src/UEF/dump_cfg_uef.cpp
index 776c4675f3..f2a9ae69aa 100644
--- a/src/UEF/dump_cfg_uef.cpp
+++ b/src/UEF/dump_cfg_uef.cpp
@@ -84,7 +84,7 @@ void DumpCFGUef::write_header(bigint n)
   if (atom->peri_flag) scale = atom->pdscale;
   else if (unwrapflag == 1) scale = UNWRAPEXPAND;
 
-  fmt::print(fp,"Number of particles = {}\n",n);
+  utils::print(fp,"Number of particles = {}\n",n);
   fprintf(fp,"A = %g Angstrom (basic length-scale)\n",scale);
   // in box[][] columns are cell edges
   // in H0, rows are cell edges
diff --git a/src/angle_write.cpp b/src/angle_write.cpp
index 1be5f1acac..863183995b 100644
--- a/src/angle_write.cpp
+++ b/src/angle_write.cpp
@@ -106,7 +106,7 @@ void AngleWrite::command(int narg, char **arg)
                      utils::current_date());
       fp = fopen(table_file.c_str(), "w");
       if (fp)
-        fmt::print(fp, "# DATE: {} UNITS: {} Created by angle_write\n", utils::current_date(),
+        utils::print(fp, "# DATE: {} UNITS: {} Created by angle_write\n", utils::current_date(),
                    update->unit_style);
     }
     if (fp == nullptr)
@@ -173,9 +173,9 @@ void AngleWrite::command(int narg, char **arg)
 
     // evaluate energy and force at each of N distances
 
-    fmt::print(fp, "# Angle potential {} for angle type {}: i,theta,energy,force\n",
+    utils::print(fp, "# Angle potential {} for angle type {}: i,theta,energy,force\n",
                force->angle_style, atype);
-    fmt::print(fp, "\n{}\nN {} EQ {:.15g}\n\n", keyword, n, theta0);
+    utils::print(fp, "\n{}\nN {} EQ {:.15g}\n\n", keyword, n, theta0);
 
 #define GET_ENERGY(myphi, mytheta) \
   theta = mytheta;                 \
diff --git a/src/atom_vec.cpp b/src/atom_vec.cpp
index 0529d5cb54..bdcbc90997 100644
--- a/src/atom_vec.cpp
+++ b/src/atom_vec.cpp
@@ -1797,7 +1797,7 @@ void AtomVec::write_data(FILE *fp, int n, double **buf)
   int i, j, m, nn, datatype, cols;
 
   for (i = 0; i < n; i++) {
-    fmt::print(fp, "{}", ubuf(buf[i][0]).i);
+    utils::print(fp, "{}", ubuf(buf[i][0]).i);
 
     j = 1;
     for (nn = 1; nn < ndata_atom; nn++) {
@@ -1805,30 +1805,30 @@ void AtomVec::write_data(FILE *fp, int n, double **buf)
       cols = mdata_atom.cols[nn];
       if (datatype == Atom::DOUBLE) {
         if (cols == 0) {
-          fmt::print(fp, " {:.16}", buf[i][j++]);
+          utils::print(fp, " {:.16}", buf[i][j++]);
         } else {
-          for (m = 0; m < cols; m++) fmt::print(fp, " {}", buf[i][j++]);
+          for (m = 0; m < cols; m++) utils::print(fp, " {}", buf[i][j++]);
         }
       } else if (datatype == Atom::INT) {
         if (cols == 0) {
           if (atom->types_style == Atom::LABELS &&
               atom->peratom[mdata_atom.index[nn]].name == "type") {
-            fmt::print(fp, " {}", atom->lmap->typelabel[ubuf(buf[i][j++]).i - 1]);
+            utils::print(fp, " {}", atom->lmap->typelabel[ubuf(buf[i][j++]).i - 1]);
           } else
-            fmt::print(fp, " {}", ubuf(buf[i][j++]).i);
+            utils::print(fp, " {}", ubuf(buf[i][j++]).i);
         } else {
-          for (m = 0; m < cols; m++) fmt::print(fp, " {}", ubuf(buf[i][j++]).i);
+          for (m = 0; m < cols; m++) utils::print(fp, " {}", ubuf(buf[i][j++]).i);
         }
       } else if (datatype == Atom::BIGINT) {
         if (cols == 0) {
-          fmt::print(fp, " {}", ubuf(buf[i][j++]).i);
+          utils::print(fp, " {}", ubuf(buf[i][j++]).i);
         } else {
-          for (m = 0; m < cols; m++) fmt::print(fp, " {}", ubuf(buf[i][j++]).i);
+          for (m = 0; m < cols; m++) utils::print(fp, " {}", ubuf(buf[i][j++]).i);
         }
       }
     }
 
-    fmt::print(fp, " {} {} {}\n", ubuf(buf[i][j]).i, ubuf(buf[i][j + 1]).i, ubuf(buf[i][j + 2]).i);
+    utils::print(fp, " {} {} {}\n", ubuf(buf[i][j]).i, ubuf(buf[i][j + 1]).i, ubuf(buf[i][j + 2]).i);
   }
 }
 
@@ -1940,7 +1940,7 @@ void AtomVec::write_vel(FILE *fp, int n, double **buf)
   int i, j, m, nn, datatype, cols;
 
   for (i = 0; i < n; i++) {
-    fmt::print(fp, "{}", ubuf(buf[i][0]).i);
+    utils::print(fp, "{}", ubuf(buf[i][0]).i);
 
     j = 1;
     for (nn = 1; nn < ndata_vel; nn++) {
@@ -1948,21 +1948,21 @@ void AtomVec::write_vel(FILE *fp, int n, double **buf)
       cols = mdata_vel.cols[nn];
       if (datatype == Atom::DOUBLE) {
         if (cols == 0) {
-          fmt::print(fp, " {}", buf[i][j++]);
+          utils::print(fp, " {}", buf[i][j++]);
         } else {
-          for (m = 0; m < cols; m++) fmt::print(fp, " {}", buf[i][j++]);
+          for (m = 0; m < cols; m++) utils::print(fp, " {}", buf[i][j++]);
         }
       } else if (datatype == Atom::INT) {
         if (cols == 0) {
-          fmt::print(fp, " {}", ubuf(buf[i][j++]).i);
+          utils::print(fp, " {}", ubuf(buf[i][j++]).i);
         } else {
-          for (m = 0; m < cols; m++) fmt::print(fp, " {}", ubuf(buf[i][j++]).i);
+          for (m = 0; m < cols; m++) utils::print(fp, " {}", ubuf(buf[i][j++]).i);
         }
       } else if (datatype == Atom::BIGINT) {
         if (cols == 0) {
-          fmt::print(fp, " {}", ubuf(buf[i][j++]).i);
+          utils::print(fp, " {}", ubuf(buf[i][j++]).i);
         } else {
-          for (m = 0; m < cols; m++) fmt::print(fp, " {}", ubuf(buf[i][j++]).i);
+          for (m = 0; m < cols; m++) utils::print(fp, " {}", ubuf(buf[i][j++]).i);
         }
       }
     }
@@ -2026,7 +2026,7 @@ void AtomVec::write_bond(FILE *fp, int n, tagint **buf, int index)
   for (int i = 0; i < n; i++) {
     typestr = std::to_string(buf[i][0]);
     if (atom->types_style == Atom::LABELS) typestr = atom->lmap->btypelabel[buf[i][0] - 1];
-    fmt::print(fp, "{} {} {} {}\n", index, typestr, buf[i][1], buf[i][2]);
+    utils::print(fp, "{} {} {} {}\n", index, typestr, buf[i][1], buf[i][2]);
     index++;
   }
 }
@@ -2091,7 +2091,7 @@ void AtomVec::write_angle(FILE *fp, int n, tagint **buf, int index)
   for (int i = 0; i < n; i++) {
     typestr = std::to_string(buf[i][0]);
     if (atom->types_style == Atom::LABELS) typestr = atom->lmap->atypelabel[buf[i][0] - 1];
-    fmt::print(fp, "{} {} {} {} {}\n", index, typestr, buf[i][1], buf[i][2], buf[i][3]);
+    utils::print(fp, "{} {} {} {} {}\n", index, typestr, buf[i][1], buf[i][2], buf[i][3]);
     index++;
   }
 }
@@ -2154,7 +2154,7 @@ void AtomVec::write_dihedral(FILE *fp, int n, tagint **buf, int index)
   for (int i = 0; i < n; i++) {
     typestr = std::to_string(buf[i][0]);
     if (atom->types_style == Atom::LABELS) typestr = atom->lmap->dtypelabel[buf[i][0] - 1];
-    fmt::print(fp, "{} {} {} {} {} {}\n", index, typestr, buf[i][1], buf[i][2], buf[i][3],
+    utils::print(fp, "{} {} {} {} {} {}\n", index, typestr, buf[i][1], buf[i][2], buf[i][3],
                buf[i][4]);
     index++;
   }
@@ -2218,7 +2218,7 @@ void AtomVec::write_improper(FILE *fp, int n, tagint **buf, int index)
   for (int i = 0; i < n; i++) {
     typestr = std::to_string(buf[i][0]);
     if (atom->types_style == Atom::LABELS) typestr = atom->lmap->itypelabel[buf[i][0] - 1];
-    fmt::print(fp, "{} {} {} {} {} {}\n", index, typestr, buf[i][1], buf[i][2], buf[i][3],
+    utils::print(fp, "{} {} {} {} {} {}\n", index, typestr, buf[i][1], buf[i][2], buf[i][3],
                buf[i][4]);
     index++;
   }
diff --git a/src/atom_vec_ellipsoid.cpp b/src/atom_vec_ellipsoid.cpp
index 417c3cf5fa..cd54729798 100644
--- a/src/atom_vec_ellipsoid.cpp
+++ b/src/atom_vec_ellipsoid.cpp
@@ -530,7 +530,7 @@ void AtomVecEllipsoid::write_data_bonus(FILE *fp, int n, double *buf, int /*flag
 {
   int i = 0;
   while (i < n) {
-    fmt::print(fp, "{} {} {} {} {} {} {} {}\n", ubuf(buf[i]).i, buf[i + 1], buf[i + 2], buf[i + 3],
+    utils::print(fp, "{} {} {} {} {} {} {} {}\n", ubuf(buf[i]).i, buf[i + 1], buf[i + 2], buf[i + 3],
                buf[i + 4], buf[i + 5], buf[i + 6], buf[i + 7]);
     i += size_data_bonus;
   }
diff --git a/src/atom_vec_line.cpp b/src/atom_vec_line.cpp
index 6ec4836770..ef5056c93c 100644
--- a/src/atom_vec_line.cpp
+++ b/src/atom_vec_line.cpp
@@ -564,7 +564,7 @@ void AtomVecLine::write_data_bonus(FILE *fp, int n, double *buf, int /*flag*/)
 {
   int i = 0;
   while (i < n) {
-    fmt::print(fp, "{} {} {} {} {}\n", ubuf(buf[i]).i, buf[i + 1], buf[i + 2], buf[i + 3],
+    utils::print(fp, "{} {} {} {} {}\n", ubuf(buf[i]).i, buf[i + 1], buf[i + 2], buf[i + 3],
                buf[i + 4]);
     i += size_data_bonus;
   }
diff --git a/src/atom_vec_tri.cpp b/src/atom_vec_tri.cpp
index 888ed954fc..21e7682b32 100644
--- a/src/atom_vec_tri.cpp
+++ b/src/atom_vec_tri.cpp
@@ -780,7 +780,7 @@ void AtomVecTri::write_data_bonus(FILE *fp, int n, double *buf, int /*flag*/)
 {
   int i = 0;
   while (i < n) {
-    fmt::print(fp, "{} {} {} {} {} {} {} {} {} {}\n", ubuf(buf[i]).i, buf[i + 1], buf[i + 2],
+    utils::print(fp, "{} {} {} {} {} {} {} {} {} {}\n", ubuf(buf[i]).i, buf[i + 1], buf[i + 2],
                buf[i + 3], buf[i + 4], buf[i + 5], buf[i + 6], buf[i + 7], buf[i + 8], buf[i + 9]);
     i += size_data_bonus;
   }
diff --git a/src/balance.cpp b/src/balance.cpp
index 42463752f9..fa4e68a8b8 100644
--- a/src/balance.cpp
+++ b/src/balance.cpp
@@ -1219,7 +1219,7 @@ void Balance::dumpout(bigint tstep)
   double *boxlo = domain->boxlo;
   double *boxhi = domain->boxhi;
 
-  fmt::print(fp,"ITEM: TIMESTEP\n{}\n",tstep);
+  utils::print(fp,"ITEM: TIMESTEP\n{}\n",tstep);
   fprintf(fp,"ITEM: NUMBER OF NODES\n");
   if (dimension == 2) fprintf(fp,"%d\n",4*nprocs);
   else fprintf(fp,"%d\n",8*nprocs);
@@ -1294,7 +1294,7 @@ void Balance::dumpout(bigint tstep)
 
   // write out one square/cube per processor for 2d/3d
 
-  fmt::print(fp,"ITEM: TIMESTEP\n{}\n",tstep);
+  utils::print(fp,"ITEM: TIMESTEP\n{}\n",tstep);
   if (dimension == 2) fprintf(fp,"ITEM: NUMBER OF SQUARES\n");
   else fprintf(fp,"ITEM: NUMBER OF CUBES\n");
   fprintf(fp,"%d\n",nprocs);
@@ -1339,13 +1339,13 @@ void Balance::debug_shift_output(int idim, int m, int np, double *split)
   fprintf(stderr,"Dimension %s, Iteration %d\n",dim,m);
 
   fprintf(stderr,"  Count:");
-  for (i = 0; i <= np; i++) fmt::print(stderr," {}",count[i]);
+  for (i = 0; i <= np; i++) utils::print(stderr," {}",count[i]);
   fprintf(stderr,"\n");
   fprintf(stderr,"  Sum:");
-  for (i = 0; i <= np; i++) fmt::print(stderr," {}",sum[i]);
+  for (i = 0; i <= np; i++) utils::print(stderr," {}",sum[i]);
   fprintf(stderr,"\n");
   fprintf(stderr,"  Target:");
-  for (i = 0; i <= np; i++) fmt::print(stderr," {}",target[i]);
+  for (i = 0; i <= np; i++) utils::print(stderr," {}",target[i]);
   fprintf(stderr,"\n");
   fprintf(stderr,"  Actual cut:");
   for (i = 0; i <= np; i++)
@@ -1358,13 +1358,13 @@ void Balance::debug_shift_output(int idim, int m, int np, double *split)
   for (i = 0; i <= np; i++) fprintf(stderr," %g",lo[i]);
   fprintf(stderr,"\n");
   fprintf(stderr,"  Low-sum:");
-  for (i = 0; i <= np; i++) fmt::print(stderr," {}",losum[i]);
+  for (i = 0; i <= np; i++) utils::print(stderr," {}",losum[i]);
   fprintf(stderr,"\n");
   fprintf(stderr,"  Hi:");
   for (i = 0; i <= np; i++) fprintf(stderr," %g",hi[i]);
   fprintf(stderr,"\n");
   fprintf(stderr,"  Hi-sum:");
-  for (i = 0; i <= np; i++) fmt::print(stderr," {}",hisum[i]);
+  for (i = 0; i <= np; i++) utils::print(stderr," {}",hisum[i]);
   fprintf(stderr,"\n");
   fprintf(stderr,"  Delta:");
   for (i = 0; i < np; i++) fprintf(stderr," %g",split[i+1]-split[i]);
diff --git a/src/bond.cpp b/src/bond.cpp
index e0ca37aa73..f5af30062e 100644
--- a/src/bond.cpp
+++ b/src/bond.cpp
@@ -388,7 +388,7 @@ void Bond::write_file(int narg, char **arg)
                      utils::current_date());
       fp = fopen(table_file.c_str(), "w");
       if (fp)
-        fmt::print(fp, "# DATE: {} UNITS: {} Created by bond_write\n", utils::current_date(),
+        utils::print(fp, "# DATE: {} UNITS: {} Created by bond_write\n", utils::current_date(),
                    update->unit_style);
     }
     if (fp == nullptr)
diff --git a/src/dihedral_write.cpp b/src/dihedral_write.cpp
index 51041c46fc..11d283dc27 100644
--- a/src/dihedral_write.cpp
+++ b/src/dihedral_write.cpp
@@ -107,7 +107,7 @@ void DihedralWrite::command(int narg, char **arg)
                      utils::current_date());
       fp = fopen(table_file.c_str(), "w");
       if (fp)
-        fmt::print(fp, "# DATE: {} UNITS: {} Created by dihedral_write\n", utils::current_date(),
+        utils::print(fp, "# DATE: {} UNITS: {} Created by dihedral_write\n", utils::current_date(),
                    update->unit_style);
     }
     if (fp == nullptr)
@@ -169,9 +169,9 @@ void DihedralWrite::command(int narg, char **arg)
 
     // evaluate energy and force at each of N distances
 
-    fmt::print(fp, "# Dihedral potential {} for dihedral type {}: i,theta,energy,force\n",
+    utils::print(fp, "# Dihedral potential {} for dihedral type {}: i,theta,energy,force\n",
                force->dihedral_style, dtype);
-    fmt::print(fp, "\n{}\nN {} DEGREES\n\n", keyword, n);
+    utils::print(fp, "\n{}\nN {} DEGREES\n\n", keyword, n);
 
 #define GET_ENERGY(myphi, mytheta)     \
   theta = mytheta;                     \
diff --git a/src/dump_atom.cpp b/src/dump_atom.cpp
index 2238a3a81d..e81157b4ad 100644
--- a/src/dump_atom.cpp
+++ b/src/dump_atom.cpp
@@ -369,19 +369,19 @@ void DumpAtom::header_item(bigint ndump)
 {
   if (unit_flag && !unit_count) {
     ++unit_count;
-    fmt::print(fp,"ITEM: UNITS\n{}\n",update->unit_style);
+    utils::print(fp,"ITEM: UNITS\n{}\n",update->unit_style);
   }
-  if (time_flag) fmt::print(fp,"ITEM: TIME\n{:.16}\n",compute_time());
+  if (time_flag) utils::print(fp,"ITEM: TIME\n{:.16}\n",compute_time());
 
-  fmt::print(fp, "ITEM: TIMESTEP\n{}\nITEM: NUMBER OF ATOMS\n{}\n", update->ntimestep, ndump);
+  utils::print(fp, "ITEM: TIMESTEP\n{}\nITEM: NUMBER OF ATOMS\n{}\n", update->ntimestep, ndump);
 
-  fmt::print(fp,"ITEM: BOX BOUNDS {}\n"
+  utils::print(fp,"ITEM: BOX BOUNDS {}\n"
              "{:>1.16e} {:>1.16e}\n"
              "{:>1.16e} {:>1.16e}\n"
              "{:>1.16e} {:>1.16e}\n",
              boundstr,boxxlo,boxxhi,boxylo,boxyhi,boxzlo,boxzhi);
 
-  fmt::print(fp,"ITEM: ATOMS {}\n",columns);
+  utils::print(fp,"ITEM: ATOMS {}\n",columns);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -390,19 +390,19 @@ void DumpAtom::header_item_triclinic(bigint ndump)
 {
   if (unit_flag && !unit_count) {
     ++unit_count;
-    fmt::print(fp,"ITEM: UNITS\n{}\n",update->unit_style);
+    utils::print(fp,"ITEM: UNITS\n{}\n",update->unit_style);
   }
-  if (time_flag) fmt::print(fp,"ITEM: TIME\n{:.16}\n",compute_time());
+  if (time_flag) utils::print(fp,"ITEM: TIME\n{:.16}\n",compute_time());
 
-  fmt::print(fp, "ITEM: TIMESTEP\n{}\nITEM: NUMBER OF ATOMS\n{}\n", update->ntimestep, ndump);
+  utils::print(fp, "ITEM: TIMESTEP\n{}\nITEM: NUMBER OF ATOMS\n{}\n", update->ntimestep, ndump);
 
-  fmt::print(fp,"ITEM: BOX BOUNDS xy xz yz {}\n"
+  utils::print(fp,"ITEM: BOX BOUNDS xy xz yz {}\n"
              "{:>1.16e} {:>1.16e} {:>1.16e}\n"
              "{:>1.16e} {:>1.16e} {:>1.16e}\n"
              "{:>1.16e} {:>1.16e} {:>1.16e}\n",
              boundstr,boxxlo,boxxhi,boxxy,boxylo,boxyhi,boxxz,boxzlo,boxzhi,boxyz);
 
-  fmt::print(fp,"ITEM: ATOMS {}\n",columns);
+  utils::print(fp,"ITEM: ATOMS {}\n",columns);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -411,13 +411,13 @@ void DumpAtom::header_item_triclinic_general(bigint ndump)
 {
   if (unit_flag && !unit_count) {
     ++unit_count;
-    fmt::print(fp,"ITEM: UNITS\n{}\n",update->unit_style);
+    utils::print(fp,"ITEM: UNITS\n{}\n",update->unit_style);
   }
-  if (time_flag) fmt::print(fp,"ITEM: TIME\n{:.16}\n",compute_time());
+  if (time_flag) utils::print(fp,"ITEM: TIME\n{:.16}\n",compute_time());
 
-  fmt::print(fp,"ITEM: TIMESTEP\n{}\nITEM: NUMBER OF ATOMS\n{}\n", update->ntimestep, ndump);
+  utils::print(fp,"ITEM: TIMESTEP\n{}\nITEM: NUMBER OF ATOMS\n{}\n", update->ntimestep, ndump);
 
-  fmt::print(fp,"ITEM: BOX BOUNDS abc origin {}\n"
+  utils::print(fp,"ITEM: BOX BOUNDS abc origin {}\n"
              "{:>1.16e} {:>1.16e} {:>1.16e} {:>1.16e}\n"
              "{:>1.16e} {:>1.16e} {:>1.16e} {:>1.16e}\n"
              "{:>1.16e} {:>1.16e} {:>1.16e} {:>1.16e}\n",
@@ -426,7 +426,7 @@ void DumpAtom::header_item_triclinic_general(bigint ndump)
              domain->bvec[0],domain->bvec[1],domain->bvec[2],domain->boxlo[1],
              domain->cvec[0],domain->cvec[1],domain->cvec[2],domain->boxlo[2]);
 
-  fmt::print(fp,"ITEM: ATOMS {}\n",columns);
+  utils::print(fp,"ITEM: ATOMS {}\n",columns);
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/dump_cfg.cpp b/src/dump_cfg.cpp
index 0d22ece2c3..d756977487 100644
--- a/src/dump_cfg.cpp
+++ b/src/dump_cfg.cpp
@@ -142,7 +142,7 @@ void DumpCFG::write_header(bigint n)
       header += fmt::format("auxiliary[{}] = {}\n",i-5,keyword_user[i]);
     else
       header += fmt::format("auxiliary[{}] = {}\n",i-5,auxname[i-5]);
-  fmt::print(fp, header);
+  utils::print(fp, header);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp
index fdba2e5477..dd53511e09 100644
--- a/src/dump_custom.cpp
+++ b/src/dump_custom.cpp
@@ -647,21 +647,21 @@ void DumpCustom::header_item(bigint ndump)
 {
   if (unit_flag && !unit_count) {
     ++unit_count;
-    fmt::print(fp,"ITEM: UNITS\n{}\n",update->unit_style);
+    utils::print(fp,"ITEM: UNITS\n{}\n",update->unit_style);
   }
-  if (time_flag) fmt::print(fp,"ITEM: TIME\n{:.16}\n",compute_time());
+  if (time_flag) utils::print(fp,"ITEM: TIME\n{:.16}\n",compute_time());
 
-  fmt::print(fp,"ITEM: TIMESTEP\n{}\n"
+  utils::print(fp,"ITEM: TIMESTEP\n{}\n"
              "ITEM: NUMBER OF ATOMS\n{}\n",
              update->ntimestep, ndump);
 
-  fmt::print(fp,"ITEM: BOX BOUNDS {}\n"
+  utils::print(fp,"ITEM: BOX BOUNDS {}\n"
              "{:>1.16e} {:>1.16e}\n"
              "{:>1.16e} {:>1.16e}\n"
              "{:>1.16e} {:>1.16e}\n",
              boundstr,boxxlo,boxxhi,boxylo,boxyhi,boxzlo,boxzhi);
 
-  fmt::print(fp,"ITEM: ATOMS {}\n",columns);
+  utils::print(fp,"ITEM: ATOMS {}\n",columns);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -670,21 +670,21 @@ void DumpCustom::header_item_triclinic(bigint ndump)
 {
   if (unit_flag && !unit_count) {
     ++unit_count;
-    fmt::print(fp,"ITEM: UNITS\n{}\n",update->unit_style);
+    utils::print(fp,"ITEM: UNITS\n{}\n",update->unit_style);
   }
-  if (time_flag) fmt::print(fp,"ITEM: TIME\n{:.16}\n",compute_time());
+  if (time_flag) utils::print(fp,"ITEM: TIME\n{:.16}\n",compute_time());
 
-  fmt::print(fp,"ITEM: TIMESTEP\n{}\n"
+  utils::print(fp,"ITEM: TIMESTEP\n{}\n"
              "ITEM: NUMBER OF ATOMS\n{}\n",
              update->ntimestep, ndump);
 
-  fmt::print(fp,"ITEM: BOX BOUNDS xy xz yz {}\n"
+  utils::print(fp,"ITEM: BOX BOUNDS xy xz yz {}\n"
              "{:>1.16e} {:>1.16e} {:>1.16e}\n"
              "{:>1.16e} {:>1.16e} {:>1.16e}\n"
              "{:>1.16e} {:>1.16e} {:>1.16e}\n",
              boundstr,boxxlo,boxxhi,boxxy,boxylo,boxyhi,boxxz,boxzlo,boxzhi,boxyz);
 
-  fmt::print(fp,"ITEM: ATOMS {}\n",columns);
+  utils::print(fp,"ITEM: ATOMS {}\n",columns);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -693,13 +693,13 @@ void DumpCustom::header_item_triclinic_general(bigint ndump)
 {
   if (unit_flag && !unit_count) {
     ++unit_count;
-    fmt::print(fp,"ITEM: UNITS\n{}\n",update->unit_style);
+    utils::print(fp,"ITEM: UNITS\n{}\n",update->unit_style);
   }
-  if (time_flag) fmt::print(fp,"ITEM: TIME\n{:.16}\n",compute_time());
+  if (time_flag) utils::print(fp,"ITEM: TIME\n{:.16}\n",compute_time());
 
-  fmt::print(fp,"ITEM: TIMESTEP\n{}\nITEM: NUMBER OF ATOMS\n{}\n", update->ntimestep, ndump);
+  utils::print(fp,"ITEM: TIMESTEP\n{}\nITEM: NUMBER OF ATOMS\n{}\n", update->ntimestep, ndump);
 
-  fmt::print(fp,"ITEM: BOX BOUNDS abc origin {}\n"
+  utils::print(fp,"ITEM: BOX BOUNDS abc origin {}\n"
              "{:>1.16e} {:>1.16e} {:>1.16e} {:>1.16e}\n"
              "{:>1.16e} {:>1.16e} {:>1.16e} {:>1.16e}\n"
              "{:>1.16e} {:>1.16e} {:>1.16e} {:>1.16e}\n",
@@ -708,7 +708,7 @@ void DumpCustom::header_item_triclinic_general(bigint ndump)
              domain->bvec[0],domain->bvec[1],domain->bvec[2],domain->boxlo[1],
              domain->cvec[0],domain->cvec[1],domain->cvec[2],domain->boxlo[2]);
 
-  fmt::print(fp,"ITEM: ATOMS {}\n",columns);
+  utils::print(fp,"ITEM: ATOMS {}\n",columns);
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/dump_grid.cpp b/src/dump_grid.cpp
index b052712e95..2d3d9a105b 100644
--- a/src/dump_grid.cpp
+++ b/src/dump_grid.cpp
@@ -431,19 +431,19 @@ void DumpGrid::header_item(bigint /*ndump*/)
 {
   if (unit_flag && !unit_count) {
     ++unit_count;
-    fmt::print(fp,"ITEM: UNITS\n{}\n",update->unit_style);
+    utils::print(fp,"ITEM: UNITS\n{}\n",update->unit_style);
   }
-  if (time_flag) fmt::print(fp,"ITEM: TIME\n{:.16}\n",compute_time());
+  if (time_flag) utils::print(fp,"ITEM: TIME\n{:.16}\n",compute_time());
 
-  fmt::print(fp,"ITEM: TIMESTEP\n{}\n",update->ntimestep);
-  fmt::print(fp,"ITEM: BOX BOUNDS {}\n"
+  utils::print(fp,"ITEM: TIMESTEP\n{}\n",update->ntimestep);
+  utils::print(fp,"ITEM: BOX BOUNDS {}\n"
              "{:>1.16e} {:>1.16e}\n"
              "{:>1.16e} {:>1.16e}\n"
              "{:>1.16e} {:>1.16e}\n",
              boundstr,boxxlo,boxxhi,boxylo,boxyhi,boxzlo,boxzhi);
-  fmt::print(fp,"ITEM: DIMENSION\n{}\n",domain->dimension);
-  fmt::print(fp,"ITEM: GRID SIZE nx ny nz\n{} {} {}\n",nxgrid,nygrid,nzgrid);
-  fmt::print(fp,"ITEM: GRID CELLS {}\n",columns);
+  utils::print(fp,"ITEM: DIMENSION\n{}\n",domain->dimension);
+  utils::print(fp,"ITEM: GRID SIZE nx ny nz\n{} {} {}\n",nxgrid,nygrid,nzgrid);
+  utils::print(fp,"ITEM: GRID CELLS {}\n",columns);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -452,19 +452,19 @@ void DumpGrid::header_item_triclinic(bigint /*ndump*/)
 {
   if (unit_flag && !unit_count) {
     ++unit_count;
-    fmt::print(fp,"ITEM: UNITS\n{}\n",update->unit_style);
+    utils::print(fp,"ITEM: UNITS\n{}\n",update->unit_style);
   }
-  if (time_flag) fmt::print(fp,"ITEM: TIME\n{:.16}\n",compute_time());
+  if (time_flag) utils::print(fp,"ITEM: TIME\n{:.16}\n",compute_time());
 
-  fmt::print(fp,"ITEM: TIMESTEP\n{}\n",update->ntimestep);
-  fmt::print(fp,"ITEM: BOX BOUNDS xy xz yz {}\n"
+  utils::print(fp,"ITEM: TIMESTEP\n{}\n",update->ntimestep);
+  utils::print(fp,"ITEM: BOX BOUNDS xy xz yz {}\n"
              "{:>1.16e} {:>1.16e} {:>1.16e}\n"
              "{:>1.16e} {:>1.16e} {:>1.16e}\n"
              "{:>1.16e} {:>1.16e} {:>1.16e}\n",
              boundstr,boxxlo,boxxhi,boxxy,boxylo,boxyhi,boxxz,boxzlo,boxzhi,boxyz);
-  fmt::print(fp,"ITEM: DIMENSION\n{}\n",domain->dimension);
-  fmt::print(fp,"ITEM: GRID SIZE nx ny nz\n{} {} {}\n",nxgrid,nygrid,nzgrid);
-  fmt::print(fp,"ITEM: GRID CELLS {}\n",columns);
+  utils::print(fp,"ITEM: DIMENSION\n{}\n",domain->dimension);
+  utils::print(fp,"ITEM: GRID SIZE nx ny nz\n{} {} {}\n",nxgrid,nygrid,nzgrid);
+  utils::print(fp,"ITEM: GRID CELLS {}\n",columns);
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/dump_local.cpp b/src/dump_local.cpp
index bcf2a3a757..7394ec4481 100644
--- a/src/dump_local.cpp
+++ b/src/dump_local.cpp
@@ -292,29 +292,29 @@ void DumpLocal::write_header(bigint ndump)
   if (me == 0) {
     if (unit_flag && !unit_count) {
       ++unit_count;
-      fmt::print(fp,"ITEM: UNITS\n{}\n",update->unit_style);
+      utils::print(fp,"ITEM: UNITS\n{}\n",update->unit_style);
     }
-    if (time_flag) fmt::print(fp,"ITEM: TIME\n{:.16}\n",compute_time());
+    if (time_flag) utils::print(fp,"ITEM: TIME\n{:.16}\n",compute_time());
 
-    fmt::print(fp,"ITEM: TIMESTEP\n{}\n"
+    utils::print(fp,"ITEM: TIMESTEP\n{}\n"
                "ITEM: NUMBER OF {}\n{}\n",
                update->ntimestep, label, ndump);
 
     if (domain->triclinic) {
-      fmt::print(fp,"ITEM: BOX BOUNDS xy xz yz {}\n"
+      utils::print(fp,"ITEM: BOX BOUNDS xy xz yz {}\n"
                  "{:>1.16e} {:>1.16e} {:>1.16e}\n"
                  "{:>1.16e} {:>1.16e} {:>1.16e}\n"
                  "{:>1.16e} {:>1.16e} {:>1.16e}\n",
                  boundstr,boxxlo,boxxhi,boxxy,boxylo,boxyhi,boxxz,boxzlo,boxzhi,boxyz);
     } else {
-      fmt::print(fp,"ITEM: BOX BOUNDS {}\n"
+      utils::print(fp,"ITEM: BOX BOUNDS {}\n"
                  "{:>1.16e} {:>1.16e}\n"
                  "{:>1.16e} {:>1.16e}\n"
                  "{:>1.16e} {:>1.16e}\n",
                  boundstr,boxxlo,boxxhi,boxylo,boxyhi,boxzlo,boxzhi);
     }
 
-    fmt::print(fp,"ITEM: {} {}\n", label, columns);
+    utils::print(fp,"ITEM: {} {}\n", label, columns);
   }
 }
 
diff --git a/src/dump_xyz.cpp b/src/dump_xyz.cpp
index 84a8ead6fd..69892888bc 100644
--- a/src/dump_xyz.cpp
+++ b/src/dump_xyz.cpp
@@ -161,8 +161,7 @@ void DumpXYZ::write_header(bigint n)
 
     auto header = fmt::format("{}\n Atoms. Timestep: {}", n, update->ntimestep);
     if (time_flag) header += fmt::format(" Time: {:.6f}", compute_time());
-    header += "\n";
-    fmt::print(fp, header);
+    utils::print(fp, header + "\n");
   }
 }
 
diff --git a/src/error.cpp b/src/error.cpp
index 6dbd0a20b3..7322c2146d 100644
--- a/src/error.cpp
+++ b/src/error.cpp
@@ -103,7 +103,7 @@ void Error::universe_warn(const std::string &file, int line, const std::string &
   ++numwarn;
   if ((maxwarn != 0) && ((numwarn > maxwarn) || (allwarn > maxwarn) || (maxwarn < 0))) return;
   if (universe->uscreen)
-    fmt::print(universe->uscreen,"WARNING on proc {}: {} ({}:{})\n",
+    utils::print(universe->uscreen,"WARNING on proc {}: {} ({}:{})\n",
                universe->me,str,truncpath(file),line);
 }
 
diff --git a/src/fix_ave_chunk.cpp b/src/fix_ave_chunk.cpp
index 6a3c2e2032..f5dc36eac9 100644
--- a/src/fix_ave_chunk.cpp
+++ b/src/fix_ave_chunk.cpp
@@ -902,7 +902,7 @@ void FixAveChunk::end_of_step()
     if (overwrite) (void) platform::fseek(fp,filepos);
     double count = 0.0;
     for (m = 0; m < nchunk; m++) count += count_total[m];
-    fmt::print(fp,"{} {} {}\n",ntimestep,nchunk,count);
+    utils::print(fp,"{} {} {}\n",ntimestep,nchunk,count);
 
     int compress = cchunk->compress;
     int *chunkID = cchunk->chunkID;
diff --git a/src/fix_ave_correlate.cpp b/src/fix_ave_correlate.cpp
index 08cd673122..a99ffd3d68 100644
--- a/src/fix_ave_correlate.cpp
+++ b/src/fix_ave_correlate.cpp
@@ -466,7 +466,7 @@ void FixAveCorrelate::end_of_step()
   if (fp && comm->me == 0) {
     clearerr(fp);
     if (overwrite) platform::fseek(fp,filepos);
-    fmt::print(fp,"{} {}\n",ntimestep,nrepeat);
+    utils::print(fp,"{} {}\n",ntimestep,nrepeat);
     for (i = 0; i < nrepeat; i++) {
       fprintf(fp,"%d %d %d",i+1,i*nevery,count[i]);
       if (count[i])
diff --git a/src/fix_ave_histo.cpp b/src/fix_ave_histo.cpp
index 35fd3fc4f9..53db1e13c6 100644
--- a/src/fix_ave_histo.cpp
+++ b/src/fix_ave_histo.cpp
@@ -717,7 +717,7 @@ void FixAveHisto::end_of_step()
   if (fp && comm->me == 0) {
     clearerr(fp);
     if (overwrite) (void) platform::fseek(fp,filepos);
-    fmt::print(fp,"{} {} {} {} {} {}\n",ntimestep,nbins,
+    utils::print(fp,"{} {} {} {} {} {}\n",ntimestep,nbins,
             stats_total[0],stats_total[1],stats_total[2],stats_total[3]);
     if (stats_total[0] != 0.0)
       for (int i = 0; i < nbins; i++)
diff --git a/src/fix_ave_histo_weight.cpp b/src/fix_ave_histo_weight.cpp
index c6f9b6ad22..e5a47881a5 100644
--- a/src/fix_ave_histo_weight.cpp
+++ b/src/fix_ave_histo_weight.cpp
@@ -454,7 +454,7 @@ void FixAveHistoWeight::end_of_step()
   if (fp && comm->me == 0) {
     clearerr(fp);
     if (overwrite) (void) platform::fseek(fp,filepos);
-    fmt::print(fp,"{} {} {} {} {} {}\n",ntimestep,nbins,
+    utils::print(fp,"{} {} {} {} {} {}\n",ntimestep,nbins,
             stats_total[0],stats_total[1],stats_total[2],stats_total[3]);
     if (stats_total[0] != 0.0)
       for (int i = 0; i < nbins; i++)
diff --git a/src/fix_ave_time.cpp b/src/fix_ave_time.cpp
index b48b5cd7ba..ce6587dc27 100644
--- a/src/fix_ave_time.cpp
+++ b/src/fix_ave_time.cpp
@@ -667,14 +667,14 @@ void FixAveTime::invoke_scalar(bigint ntimestep)
       if (!yaml_header || overwrite) {
         yaml_header = true;
         fputs("keywords: ['Step', ", fp);
-        for (const auto &val : values) fmt::print(fp, "'{}', ", val.keyword);
+        for (const auto &val : values) utils::print(fp, "'{}', ", val.keyword);
         fputs("]\ndata:\n", fp);
       }
-      fmt::print(fp, "  - [{}, ", ntimestep);
-      for (i = 0; i < nvalues; i++) fmt::print(fp,"{}, ",vector_total[i]/norm);
+      utils::print(fp, "  - [{}, ", ntimestep);
+      for (i = 0; i < nvalues; i++) utils::print(fp,"{}, ",vector_total[i]/norm);
       fputs("]\n", fp);
     } else {
-      fmt::print(fp,"{}",ntimestep);
+      utils::print(fp,"{}",ntimestep);
       for (i = 0; i < nvalues; i++) fprintf(fp,format,vector_total[i]/norm);
       fprintf(fp,"\n");
       if (ferror(fp))
@@ -885,17 +885,17 @@ void FixAveTime::invoke_vector(bigint ntimestep)
       if (!yaml_header || overwrite) {
         yaml_header = true;
         fputs("keywords: [", fp);
-        for (const auto &val : values) fmt::print(fp, "'{}', ", val.keyword);
+        for (const auto &val : values) utils::print(fp, "'{}', ", val.keyword);
         fputs("]\ndata:\n", fp);
       }
-      fmt::print(fp, "  {}:\n", ntimestep);
+      utils::print(fp, "  {}:\n", ntimestep);
       for (int i = 0; i < nrows; i++) {
         fputs("  - [", fp);
-        for (int j = 0; j < nvalues; j++) fmt::print(fp,"{}, ",array_total[i][j]/norm);
+        for (int j = 0; j < nvalues; j++) utils::print(fp,"{}, ",array_total[i][j]/norm);
         fputs("]\n", fp);
       }
     } else {
-      fmt::print(fp,"{} {}\n",ntimestep,nrows);
+      utils::print(fp,"{} {}\n",ntimestep,nrows);
       for (int i = 0; i < nrows; i++) {
         fprintf(fp,"%d",i+1);
         for (int j = 0; j < nvalues; j++) fprintf(fp,format,array_total[i][j]/norm);
diff --git a/src/fix_print.cpp b/src/fix_print.cpp
index 8e0a4a1921..1d60addfa4 100644
--- a/src/fix_print.cpp
+++ b/src/fix_print.cpp
@@ -181,7 +181,7 @@ void FixPrint::end_of_step()
   if (comm->me == 0) {
     if (screenflag) utils::logmesg(lmp, std::string(copy) + "\n");
     if (fp) {
-      fmt::print(fp, "{}\n", copy);
+      utils::print(fp, "{}\n", copy);
       fflush(fp);
     }
   }
diff --git a/src/fix_property_atom.cpp b/src/fix_property_atom.cpp
index f88d6551b4..d1cc65adad 100644
--- a/src/fix_property_atom.cpp
+++ b/src/fix_property_atom.cpp
@@ -543,7 +543,7 @@ void FixPropertyAtom::write_data_section(int /*mth*/, FILE *fp, int n, double **
         icol += ncol;
       }
     }
-    fmt::print(fp, line + "\n");
+    utils::print(fp, line + "\n");
   }
 }
 
diff --git a/src/fix_restrain.cpp b/src/fix_restrain.cpp
index cc95fc93f3..9b157ee90f 100644
--- a/src/fix_restrain.cpp
+++ b/src/fix_restrain.cpp
@@ -616,7 +616,7 @@ void FixRestrain::restrain_dihedral(int m)
                                     me,update->ntimestep,atom->tag[i1],
                                     atom->tag[i2],atom->tag[i3],atom->tag[i4]);
       error->warning(FLERR,str);
-      fmt::print(screen,"  1st atom: {} {} {} {}\n"
+      utils::print(screen,"  1st atom: {} {} {} {}\n"
                  "  2nd atom: {} {} {} {}\n"
                  "  3rd atom: {} {} {} {}\n"
                  "  4th atom: {} {} {} {}\n",
diff --git a/src/info.cpp b/src/info.cpp
index bf98f77b58..17b1f417ea 100644
--- a/src/info.cpp
+++ b/src/info.cpp
@@ -270,25 +270,25 @@ void Info::command(int narg, char **arg)
 
   fputs("\nInfo-Info-Info-Info-Info-Info-Info-Info-Info-Info-Info\n",out);
   std::tm now = fmt::localtime(std::time(nullptr));
-  fmt::print(out,"Printed on {}", std::asctime(&now));
+  utils::print(out,"Printed on {}", std::asctime(&now));
 
   if (flags & CONFIG) {
-    fmt::print(out,"\nLAMMPS version: {} / {}\n", lmp->version, lmp->num_ver);
+    utils::print(out,"\nLAMMPS version: {} / {}\n", lmp->version, lmp->num_ver);
 
     if (LAMMPS::has_git_info())
-      fmt::print(out,"Git info: {} / {} / {}\n",
+      utils::print(out,"Git info: {} / {} / {}\n",
                  LAMMPS::git_branch(), LAMMPS::git_descriptor(),LAMMPS::git_commit());
 
-    fmt::print(out,"\nOS information: {}\n\n",platform::os_info());
+    utils::print(out,"\nOS information: {}\n\n",platform::os_info());
 
-    fmt::print(out,"sizeof(smallint): {}-bit\n"
+    utils::print(out,"sizeof(smallint): {}-bit\n"
                "sizeof(imageint): {}-bit\n"
                "sizeof(tagint):   {}-bit\n"
                "sizeof(bigint):   {}-bit\n",
                sizeof(smallint)*8, sizeof(imageint)*8,
                sizeof(tagint)*8, sizeof(bigint)*8);
 
-    fmt::print(out,"\nCompiler: {} with {}\nC++ standard: {}\n",
+    utils::print(out,"\nCompiler: {} with {}\nC++ standard: {}\n",
                platform::compiler_info(),platform::openmp_standard(),platform::cxx_standard());
     fputs(get_fmt_info().c_str(), out);
 
@@ -307,7 +307,7 @@ void Info::command(int narg, char **arg)
 #else // defined(LAMMPS_SMALLSMALL)
     fputs("-DLAMMPS_SMALLSMALL\n",out);
 #endif
-    if (has_gzip_support()) fmt::print(out,"\n{}\n",platform::compress_info());
+    if (has_gzip_support()) utils::print(out,"\n{}\n",platform::compress_info());
 
     int ncword, ncline = 0;
     fputs("\nInstalled packages:\n\n",out);
@@ -317,17 +317,17 @@ void Info::command(int narg, char **arg)
         ncline = 0;
         fputs("\n",out);
       }
-      fmt::print(out,"{} ",*pkg);
+      utils::print(out,"{} ",*pkg);
       ncline += ncword + 1;
     }
     fputs("\n",out);
   }
 
   if (flags & ACCELERATOR) {
-    fmt::print(out,"\nAccelerator configuration:\n\n{}",
+    utils::print(out,"\nAccelerator configuration:\n\n{}",
                get_accelerator_info());
     if (Info::has_gpu_device())
-      fmt::print(out,"\nAvailable GPU devices:\n{}\n",get_gpu_device_info());
+      utils::print(out,"\nAvailable GPU devices:\n{}\n",get_gpu_device_info());
   }
 
   if (flags & MEMORY) {
@@ -336,18 +336,18 @@ void Info::command(int narg, char **arg)
     get_memory_info(meminfo);
 
     fputs("\nMemory allocation information (MPI rank 0):\n\n",out);
-    fmt::print(out,"Total dynamically allocated memory: {:.4} Mbyte\n",
+    utils::print(out,"Total dynamically allocated memory: {:.4} Mbyte\n",
                meminfo[0]);
 
 #if defined(_WIN32)
-    fmt::print(out,"Non-shared memory use: {:.4} Mbyte\n",meminfo[1]);
-    fmt::print(out,"Maximum working set size: {:.4} Mbyte\n",meminfo[2]);
+    utils::print(out,"Non-shared memory use: {:.4} Mbyte\n",meminfo[1]);
+    utils::print(out,"Maximum working set size: {:.4} Mbyte\n",meminfo[2]);
 #else
 #if defined(__linux__)
-    fmt::print(out,"Current reserved memory pool size: {:.4} Mbyte\n",
+    utils::print(out,"Current reserved memory pool size: {:.4} Mbyte\n",
                meminfo[1]);
 #endif
-    fmt::print(out,"Maximum resident set size: {:.4} Mbyte\n",meminfo[2]);
+    utils::print(out,"Maximum resident set size: {:.4} Mbyte\n",meminfo[2]);
 #endif
   }
 
@@ -355,18 +355,18 @@ void Info::command(int narg, char **arg)
     int major,minor;
     std::string version = platform::mpi_info(major,minor);
 
-    fmt::print(out,"\nCommunication information:\n"
+    utils::print(out,"\nCommunication information:\n"
                "MPI library level: MPI v{}.{}\n"
                "MPI version: {}\n",major,minor,version);
 
-    fmt::print(out,"Comm style = {},  Comm layout = {}\n"
+    utils::print(out,"Comm style = {},  Comm layout = {}\n"
                "Communicate velocities for ghost atoms = {}\n",
                commstyles[comm->style], commlayout[comm->layout],
                comm->ghost_velocity ? "yes" : "no");
 
     if (domain->box_exist) {
       if (comm->mode == 0)
-        fmt::print(out,"Communication mode = single\n"
+        utils::print(out,"Communication mode = single\n"
                    "Communication cutoff = {}\n",
                    comm->get_comm_cutoff());
 
@@ -381,7 +381,7 @@ void Info::command(int narg, char **arg)
           }
 
           if (comm->cutusermulti) cut = MAX(cut,comm->cutusermulti[i]);
-          fmt::print(out,"Communication cutoff for collection {} = {:.8}\n", i, cut);
+          utils::print(out,"Communication cutoff for collection {} = {:.8}\n", i, cut);
         }
       }
 
@@ -391,13 +391,13 @@ void Info::command(int narg, char **arg)
         for (int i=1; i <= atom->ntypes && neighbor->cuttype; ++i) {
           cut = neighbor->cuttype[i];
           if (comm->cutusermultiold) cut = MAX(cut,comm->cutusermultiold[i]);
-          fmt::print(out,"Communication cutoff for type {} = {:.8}\n", i, cut);
+          utils::print(out,"Communication cutoff for type {} = {:.8}\n", i, cut);
         }
       }
     }
-    fmt::print(out,"Nprocs = {},   Nthreads = {}\n",comm->nprocs,comm->nthreads);
+    utils::print(out,"Nprocs = {},   Nthreads = {}\n",comm->nprocs,comm->nthreads);
     if (domain->box_exist)
-      fmt::print(out,"Processor grid = {} x {} x {}\n",comm->procgrid[0],
+      utils::print(out,"Processor grid = {} x {} x {}\n",comm->procgrid[0],
                  comm->procgrid[1], comm->procgrid[2]);
   }
 
@@ -408,80 +408,80 @@ void Info::command(int narg, char **arg)
 
   if (flags & SYSTEM) {
     fputs("\nSystem information:\n",out);
-    fmt::print(out,"Units         = {}\n", update->unit_style);
-    fmt::print(out,"Atom style    = {}\n", atom->get_style());
-    fmt::print(out,"Atom map      = {}\n", mapstyles[atom->map_style]);
+    utils::print(out,"Units         = {}\n", update->unit_style);
+    utils::print(out,"Atom style    = {}\n", atom->get_style());
+    utils::print(out,"Atom map      = {}\n", mapstyles[atom->map_style]);
     if (atom->molecular != Atom::ATOMIC) {
       const char *msg;
       msg = (atom->molecular == Atom::TEMPLATE) ? "template" : "standard";
-      fmt::print(out,"Molecule type = {}\n",msg);
+      utils::print(out,"Molecule type = {}\n",msg);
     }
-    fmt::print(out,"Atoms     = {:12},  types = {:8d},  style = {}\n",
+    utils::print(out,"Atoms     = {:12},  types = {:8d},  style = {}\n",
                atom->natoms, atom->ntypes, force->pair_style);
 
-    if (atom->tag_enable) fmt::print(out,"Atoms with atom IDs\n");
-    if (atom->molecule) fmt::print(out,"Atoms with molecule IDs\n");
-    if (atom->mass) fmt::print(out,"Atoms with per-type masses\n");
-    if (atom->rmass) fmt::print(out,"Atoms with per-atom masses\n");
-    if (atom->q) fmt::print(out,"Atoms with per-atom charges\n");
+    if (atom->tag_enable) utils::print(out,"Atoms with atom IDs\n");
+    if (atom->molecule) utils::print(out,"Atoms with molecule IDs\n");
+    if (atom->mass) utils::print(out,"Atoms with per-type masses\n");
+    if (atom->rmass) utils::print(out,"Atoms with per-atom masses\n");
+    if (atom->q) utils::print(out,"Atoms with per-atom charges\n");
 
     if (force->pair && utils::strmatch(force->pair_style,"^hybrid")) {
       auto hybrid = dynamic_cast<PairHybrid *>(force->pair);
-      fmt::print(out,"Hybrid sub-styles:");
+      utils::print(out,"Hybrid sub-styles:");
       for (int i=0; i < hybrid->nstyles; ++i)
-        fmt::print(out," {}", hybrid->keywords[i]);
+        utils::print(out," {}", hybrid->keywords[i]);
       fputc('\n',out);
     }
     if (atom->molecular != Atom::ATOMIC) {
       const char *msg;
       msg = force->bond_style ? force->bond_style : "none";
-      fmt::print(out,"Bonds     = {:12},  types = {:8},  style = {}\n",
+      utils::print(out,"Bonds     = {:12},  types = {:8},  style = {}\n",
                  atom->nbonds, atom->nbondtypes, msg);
 
       msg = force->angle_style ? force->angle_style : "none";
-      fmt::print(out,"Angles    = {:12},  types = {:8},  style = {}\n",
+      utils::print(out,"Angles    = {:12},  types = {:8},  style = {}\n",
                  atom->nangles, atom->nangletypes, msg);
 
       msg = force->dihedral_style ? force->dihedral_style : "none";
-      fmt::print(out,"Dihedrals = {:12},  types = {:8},  style = {}\n",
+      utils::print(out,"Dihedrals = {:12},  types = {:8},  style = {}\n",
                  atom->ndihedrals, atom->ndihedraltypes, msg);
 
       msg = force->improper_style ? force->improper_style : "none";
-      fmt::print(out,"Impropers = {:12},  types = {:8},  style = {}\n",
+      utils::print(out,"Impropers = {:12},  types = {:8},  style = {}\n",
                  atom->nimpropers, atom->nimpropertypes, msg);
 
       const double * const special_lj   = force->special_lj;
       const double * const special_coul = force->special_coul;
 
-      fmt::print(out,"Special bond factors lj =    {:<8} {:<8} {:<8}\n"
+      utils::print(out,"Special bond factors lj =    {:<8} {:<8} {:<8}\n"
                  "Special bond factors coul =  {:<8} {:<8} {:<8}\n",
                  special_lj[1],special_lj[2],special_lj[3],
                  special_coul[1],special_coul[2],special_coul[3]);
     }
 
-    fmt::print(out,"Kspace style = {}\n",
+    utils::print(out,"Kspace style = {}\n",
                force->kspace ? force->kspace_style : "none");
 
     if (domain->box_exist) {
-      fmt::print(out,"\nDimensions = {}\n",domain->dimension);
-      fmt::print(out,"{} box = {:.8} x {:.8} x {:.8}\n",
+      utils::print(out,"\nDimensions = {}\n",domain->dimension);
+      utils::print(out,"{} box = {:.8} x {:.8} x {:.8}\n",
                  domain->triclinic ? "Triclinic" : "Orthogonal",
                  domain->xprd, domain->yprd, domain->zprd);
-      fmt::print(out,"Boundaries = {},{} {},{} {},{}\n",
+      utils::print(out,"Boundaries = {},{} {},{} {},{}\n",
                  bstyles[domain->boundary[0][0]],bstyles[domain->boundary[0][1]],
                  bstyles[domain->boundary[1][0]],bstyles[domain->boundary[1][1]],
                  bstyles[domain->boundary[2][0]],bstyles[domain->boundary[2][1]]);
-      fmt::print(out,"xlo, xhi = {:.8}, {:.8}\n", domain->boxlo[0], domain->boxhi[0]);
-      fmt::print(out,"ylo, yhi = {:.8}, {:.8}\n", domain->boxlo[1], domain->boxhi[1]);
-      fmt::print(out,"zlo, zhi = {:.8}, {:.8}\n", domain->boxlo[2], domain->boxhi[2]);
+      utils::print(out,"xlo, xhi = {:.8}, {:.8}\n", domain->boxlo[0], domain->boxhi[0]);
+      utils::print(out,"ylo, yhi = {:.8}, {:.8}\n", domain->boxlo[1], domain->boxhi[1]);
+      utils::print(out,"zlo, zhi = {:.8}, {:.8}\n", domain->boxlo[2], domain->boxhi[2]);
       if (domain->triclinic)
-        fmt::print(out,"Xy, xz, yz = {:.8}, {:.8}, {:.8}\n",
+        utils::print(out,"Xy, xz, yz = {:.8}, {:.8}, {:.8}\n",
                    domain->xy, domain->xz, domain->yz);
     } else {
       fputs("\nBox has not yet been created\n",out);
     }
-    fmt::print(out,"\nCurrent timestep number = {}\n", update->ntimestep);
-    fmt::print(out,"Current timestep size = {}\n", update->dt);
+    utils::print(out,"\nCurrent timestep number = {}\n", update->ntimestep);
+    utils::print(out,"Current timestep size = {}\n", update->dt);
   }
 
   if (domain->box_exist && (flags & COEFFS)) {
@@ -492,7 +492,7 @@ void Info::command(int narg, char **arg)
       fputs("\nPair Coeffs:\n",out);
       for (int i=1; i <= atom->ntypes; ++i)
         for (int j=i; j <= atom->ntypes; ++j) {
-          fmt::print(out,"{:6d} {:6d}:",i,j);
+          utils::print(out,"{:6d} {:6d}:",i,j);
           if (pair->allocated && pair->setflag[i][j]) fputs(" is set\n",out);
           else fputs(" is not set\n",out);
         }
@@ -503,7 +503,7 @@ void Info::command(int narg, char **arg)
       if (bond) {
         fputs("\nBond Coeffs:\n",out);
         for (int i=1; i <= atom->nbondtypes; ++i) {
-          fmt::print(out,"{:6d}:",i);
+          utils::print(out,"{:6d}:",i);
           if (bond->allocated && bond->setflag[i]) fputs(" is set\n",out);
           else fputs (" is not set\n",out);
         }
@@ -515,7 +515,7 @@ void Info::command(int narg, char **arg)
       if (angle) {
         fputs("\nAngle Coeffs:\n",out);
         for (int i=1; i <= atom->nangletypes; ++i) {
-          fmt::print(out,"{:6d}:",i);
+          utils::print(out,"{:6d}:",i);
           if (angle->allocated && angle->setflag[i]) fputs(" is set\n",out);
           else fputs (" is not set\n",out);
         }
@@ -527,7 +527,7 @@ void Info::command(int narg, char **arg)
       if (dihedral) {
         fputs("\nDihedral Coeffs:\n",out);
         for (int i=1; i <= atom->ndihedraltypes; ++i) {
-          fmt::print(out,"{:6d}:",i);
+          utils::print(out,"{:6d}:",i);
           if (dihedral->allocated && dihedral->setflag[i]) fputs(" is set\n",out);
           else fputs (" is not set\n",out);
         }
@@ -539,7 +539,7 @@ void Info::command(int narg, char **arg)
       if (b) {
         fputs("\nImproper Coeffs:\n",out);
         for (int i=1; i <= atom->nimpropertypes; ++i) {
-          fmt::print(out,"{:6d}:",i);
+          utils::print(out,"{:6d}:",i);
           if (b->allocated && b->setflag[i]) fputs(" is set\n",out);
           else fputs (" is not set\n",out);
         }
@@ -554,7 +554,7 @@ void Info::command(int narg, char **arg)
     fputs("\nGroup information:\n",out);
     for (int i=0; i < ngroup; ++i) {
       if (names[i])
-        fmt::print(out,"Group[{:2d}]:     {:16} ({})\n",
+        utils::print(out,"Group[{:2d}]:     {:16} ({})\n",
                    i, names[i], dynamic[i] ? "dynamic" : "static");
     }
   }
@@ -563,11 +563,11 @@ void Info::command(int narg, char **arg)
     fputs("\nRegion information:\n",out);
     int i=0;
     for (auto &reg : domain->get_region_list()) {
-      fmt::print(out,"Region[{:3d}]:  {:16}  style = {:16}  side = {}\n",
+      utils::print(out,"Region[{:3d}]:  {:16}  style = {:16}  side = {}\n",
                  i, std::string(reg->id)+',', std::string(reg->style)+',',
                  reg->interior ? "in" : "out");
       if (reg->bboxflag)
-        fmt::print(out,"   Boundary:  lo {:.8} {:.8} {:.8}  hi {:.8} {:.8} {:.8}\n",
+        utils::print(out,"   Boundary:  lo {:.8} {:.8} {:.8}  hi {:.8} {:.8} {:.8}\n",
                    reg->extent_xlo, reg->extent_ylo,
                    reg->extent_zlo, reg->extent_xhi,
                    reg->extent_yhi, reg->extent_zhi);
@@ -580,7 +580,7 @@ void Info::command(int narg, char **arg)
     char **names = group->names;
     fputs("\nCompute information:\n",out);
     for (const auto &compute : modify->get_compute_list())
-      fmt::print(out,"Compute[{:3d}]:  {:16}  style = {:16}  group = {}\n", i++,
+      utils::print(out,"Compute[{:3d}]:  {:16}  style = {:16}  group = {}\n", i++,
                  std::string(compute->id)+',',std::string(compute->style)+',',
                  names[compute->igroup]);
   }
@@ -593,13 +593,13 @@ void Info::command(int narg, char **arg)
     char **names = group->names;
     fputs("\nDump information:\n",out);
     for (int i=0; i < ndump; ++i) {
-      fmt::print(out,"Dump[{:3d}]:     {:16}  file = {:16}  style = {:16}  group = {:16}  ",
+      utils::print(out,"Dump[{:3d}]:     {:16}  file = {:16}  style = {:16}  group = {:16}  ",
                  i, std::string(dump[i]->id)+',',std::string(dump[i]->filename)+',',
                  std::string(dump[i]->style)+',',std::string(names[dump[i]->igroup])+',');
       if (nevery[i]) {
-        fmt::print(out,"every = {}\n", nevery[i]);
+        utils::print(out,"every = {}\n", nevery[i]);
       } else {
-        fmt::print(out,"every = {}\n", vnames[i]);
+        utils::print(out,"every = {}\n", vnames[i]);
       }
     }
   }
@@ -609,7 +609,7 @@ void Info::command(int narg, char **arg)
     char **names = group->names;
     fputs("\nFix information:\n",out);
     for (const auto &fix : modify->get_fix_list())
-      fmt::print(out, "Fix[{:3d}]:      {:16}  style = {:16}  group = {}\n",i++,
+      utils::print(out, "Fix[{:3d}]:      {:16}  style = {:16}  group = {}\n",i++,
                  std::string(fix->id)+',',std::string(fix->style)+',',names[fix->igroup]);
   }
 
@@ -618,7 +618,7 @@ void Info::command(int narg, char **arg)
     fputs("\nVariable information:\n",out);
     for (int i=0; i < nvar; ++i) {
       auto vinfo = get_variable_info(i);
-      fmt::print(out, get_variable_info(i));
+      utils::print(out, get_variable_info(i));
     }
   }
 
@@ -635,7 +635,7 @@ void Info::command(int narg, char **arg)
     wallclock = (wallclock - walls) / 60.0;
     wallm = fmod(wallclock,60.0);
     wallh = (wallclock - wallm) / 60.0;
-    fmt::print(out,"\nTotal time information (MPI rank 0):\n"
+    utils::print(out,"\nTotal time information (MPI rank 0):\n"
                "  CPU time: {:4d}:{:02d}:{:02d}\n"
                " Wall time: {:4d}:{:02d}:{:02d}\n",
                cpuh,cpum,cpus,wallh,wallm,walls);
diff --git a/src/label_map.cpp b/src/label_map.cpp
index 9934868c49..24cef51062 100644
--- a/src/label_map.cpp
+++ b/src/label_map.cpp
@@ -335,28 +335,28 @@ bool LabelMap::is_complete(int mode) const
 void LabelMap::write_data(FILE *fp)
 {
   if (is_complete(Atom::ATOM)) {
-    fmt::print(fp, "\nAtom Type Labels\n\n");
-    for (int i = 0; i < natomtypes; i++) fmt::print(fp, "{} {}\n", i + 1, typelabel[i]);
+    utils::print(fp, "\nAtom Type Labels\n\n");
+    for (int i = 0; i < natomtypes; i++) utils::print(fp, "{} {}\n", i + 1, typelabel[i]);
   }
 
   if (force->bond && is_complete(Atom::BOND)) {
-    fmt::print(fp, "\nBond Type Labels\n\n");
-    for (int i = 0; i < nbondtypes; i++) fmt::print(fp, "{} {}\n", i + 1, btypelabel[i]);
+    utils::print(fp, "\nBond Type Labels\n\n");
+    for (int i = 0; i < nbondtypes; i++) utils::print(fp, "{} {}\n", i + 1, btypelabel[i]);
   }
 
   if (force->angle && is_complete(Atom::ANGLE)) {
-    fmt::print(fp, "\nAngle Type Labels\n\n");
-    for (int i = 0; i < nangletypes; i++) fmt::print(fp, "{} {}\n", i + 1, atypelabel[i]);
+    utils::print(fp, "\nAngle Type Labels\n\n");
+    for (int i = 0; i < nangletypes; i++) utils::print(fp, "{} {}\n", i + 1, atypelabel[i]);
   }
 
   if (force->dihedral && is_complete(Atom::DIHEDRAL)) {
-    fmt::print(fp, "\nDihedral Type Labels\n\n");
-    for (int i = 0; i < ndihedraltypes; i++) fmt::print(fp, "{} {}\n", i + 1, dtypelabel[i]);
+    utils::print(fp, "\nDihedral Type Labels\n\n");
+    for (int i = 0; i < ndihedraltypes; i++) utils::print(fp, "{} {}\n", i + 1, dtypelabel[i]);
   }
 
   if (force->improper && is_complete(Atom::IMPROPER)) {
-    fmt::print(fp, "\nImproper Type Labels\n\n");
-    for (int i = 0; i < nimpropertypes; i++) fmt::print(fp, "{} {}\n", i + 1, itypelabel[i]);
+    utils::print(fp, "\nImproper Type Labels\n\n");
+    for (int i = 0; i < nimpropertypes; i++) utils::print(fp, "{} {}\n", i + 1, itypelabel[i]);
   }
 }
 
@@ -473,31 +473,31 @@ void LabelMap::write_map(const std::string &filename)
     if (typelabel_map.size() > 0) {
       fputs("labelmap atom", fp);
       for (int i = 0; i < natomtypes; ++i)
-        if (!typelabel[i].empty()) fmt::print(fp, " {} \"\"\" {} \"\"\"", i + 1, typelabel[i]);
+        if (!typelabel[i].empty()) utils::print(fp, " {} \"\"\" {} \"\"\"", i + 1, typelabel[i]);
       fputc('\n', fp);
     }
     if (btypelabel_map.size() > 0) {
       fputs("labelmap bond", fp);
       for (int i = 0; i < nbondtypes; ++i)
-        if (!btypelabel[i].empty()) fmt::print(fp, " {} \"\"\" {} \"\"\"", i + 1, btypelabel[i]);
+        if (!btypelabel[i].empty()) utils::print(fp, " {} \"\"\" {} \"\"\"", i + 1, btypelabel[i]);
       fputc('\n', fp);
     }
     if (atypelabel_map.size() > 0) {
       fputs("labelmap angle", fp);
       for (int i = 0; i < nangletypes; ++i)
-        if (!atypelabel[i].empty()) fmt::print(fp, " {} \"\"\" {} \"\"\"", i + 1, atypelabel[i]);
+        if (!atypelabel[i].empty()) utils::print(fp, " {} \"\"\" {} \"\"\"", i + 1, atypelabel[i]);
       fputc('\n', fp);
     }
     if (dtypelabel_map.size() > 0) {
       fputs("labelmap dihedral", fp);
       for (int i = 0; i < ndihedraltypes; ++i)
-        if (!dtypelabel[i].empty()) fmt::print(fp, " {} \"\"\" {} \"\"\"", i + 1, dtypelabel[i]);
+        if (!dtypelabel[i].empty()) utils::print(fp, " {} \"\"\" {} \"\"\"", i + 1, dtypelabel[i]);
       fputc('\n', fp);
     }
     if (itypelabel_map.size() > 0) {
       fputs("labelmap improper", fp);
       for (int i = 0; i < nimpropertypes; ++i)
-        if (!itypelabel[i].empty()) fmt::print(fp, " {} \"\"\" {} \"\"\"", i + 1, itypelabel[i]);
+        if (!itypelabel[i].empty()) utils::print(fp, " {} \"\"\" {} \"\"\"", i + 1, itypelabel[i]);
       fputc('\n', fp);
     }
     fclose(fp);
diff --git a/src/lammps.cpp b/src/lammps.cpp
index 1abc34a11b..f8a1c9950c 100644
--- a/src/lammps.cpp
+++ b/src/lammps.cpp
@@ -651,12 +651,12 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
     // screen and logfile messages for universe and world
 
     if ((universe->me == 0) && (!helpflag)) {
-      const char fmt[] = "LAMMPS ({})\nRunning on {} partitions of processors\n";
+      constexpr char fmt[] = "LAMMPS ({})\nRunning on {} partitions of processors\n";
       if (universe->uscreen)
-        fmt::print(universe->uscreen,fmt,version,universe->nworlds);
+        utils::print(universe->uscreen,fmt,version,universe->nworlds);
 
       if (universe->ulogfile)
-        fmt::print(universe->ulogfile,fmt,version,universe->nworlds);
+        utils::print(universe->ulogfile,fmt,version,universe->nworlds);
     }
 
     if ((me == 0) && (!helpflag))
@@ -1454,21 +1454,21 @@ void LAMMPS::print_config(FILE *fp)
   const char *pkg;
   int ncword, ncline = 0;
 
-  fmt::print(fp,"OS: {}\n\n",platform::os_info());
+  utils::print(fp,"OS: {}\n\n",platform::os_info());
 
-  fmt::print(fp,"Compiler: {} with {}\nC++ standard: {}\n",
+  utils::print(fp,"Compiler: {} with {}\nC++ standard: {}\n",
              platform::compiler_info(),platform::openmp_standard(),
              platform::cxx_standard());
   fputs(Info::get_fmt_info().c_str(),fp);
 
   int major,minor;
   std::string infobuf = platform::mpi_info(major,minor);
-  fmt::print(fp,"\nMPI v{}.{}: {}\n\n",major,minor,infobuf);
+  utils::print(fp,"\nMPI v{}.{}: {}\n\n",major,minor,infobuf);
 
-  fmt::print(fp,"Accelerator configuration:\n\n{}\n",
+  utils::print(fp,"Accelerator configuration:\n\n{}\n",
              Info::get_accelerator_info());
 #if defined(LMP_GPU)
-  fmt::print(fp,"Compatible GPU present: {}\n\n",Info::has_gpu_device() ? "yes" : "no");
+  utils::print(fp,"Compatible GPU present: {}\n\n",Info::has_gpu_device() ? "yes" : "no");
 #endif
 
   fputs("FFT information:\n\n",fp);
@@ -1489,14 +1489,14 @@ void LAMMPS::print_config(FILE *fp)
   fputs("-DLAMMPS_SMALLSMALL\n",fp);
 #endif
 
-  fmt::print(fp,"sizeof(smallint): {}-bit\n"
+  utils::print(fp,"sizeof(smallint): {}-bit\n"
              "sizeof(imageint): {}-bit\n"
              "sizeof(tagint):   {}-bit\n"
              "sizeof(bigint):   {}-bit\n",
              sizeof(smallint)*8, sizeof(imageint)*8,
              sizeof(tagint)*8, sizeof(bigint)*8);
 
-  if (Info::has_gzip_support()) fmt::print(fp,"\n{}\n",platform::compress_info());
+  if (Info::has_gzip_support()) utils::print(fp,"\n{}\n",platform::compress_info());
 
   fputs("\nInstalled packages:\n\n",fp);
   for (int i = 0; nullptr != (pkg = installed_packages[i]); ++i) {
diff --git a/src/library.cpp b/src/library.cpp
index c5341eec83..2cd9879e76 100644
--- a/src/library.cpp
+++ b/src/library.cpp
@@ -187,7 +187,7 @@ void *lammps_open(int argc, char **argv, MPI_Comm comm, void **ptr)
   } catch(LAMMPSException &e) {
     lammps_last_global_errormessage = e.what();
 
-    fmt::print(stderr, "LAMMPS Exception: {}", e.what());
+    utils::print(stderr, "LAMMPS Exception: {}", e.what());
     if (ptr) *ptr = nullptr;
   }
   return (void *) lmp;
diff --git a/src/min.cpp b/src/min.cpp
index 931031e44a..e20e4c191f 100644
--- a/src/min.cpp
+++ b/src/min.cpp
@@ -197,10 +197,10 @@ void Min::init()
 void Min::setup(int flag)
 {
   if (comm->me == 0 && screen) {
-    fmt::print(screen,"Setting up {} style minimization ...\n", update->minimize_style);
+    utils::print(screen,"Setting up {} style minimization ...\n", update->minimize_style);
     if (flag) {
-      fmt::print(screen,"  Unit style    : {}\n", update->unit_style);
-      fmt::print(screen,"  Current step  : {}\n", update->ntimestep);
+      utils::print(screen,"  Unit style    : {}\n", update->unit_style);
+      utils::print(screen,"  Current step  : {}\n", update->ntimestep);
       timer->print_timeout(screen);
     }
   }
diff --git a/src/pair.cpp b/src/pair.cpp
index 8e9a4e44be..8f10d81d99 100644
--- a/src/pair.cpp
+++ b/src/pair.cpp
@@ -1843,7 +1843,7 @@ void Pair::write_file(int narg, char **arg)
       utils::logmesg(lmp,"Creating table file {} with DATE: {}\n",
                      table_file, utils::current_date());
       fp = fopen(table_file.c_str(),"w");
-      if (fp) fmt::print(fp,"# DATE: {} UNITS: {} Created by pair_write\n",
+      if (fp) utils::print(fp,"# DATE: {} UNITS: {} Created by pair_write\n",
                          utils::current_date(), update->unit_style);
     }
     if (fp == nullptr)
diff --git a/src/verlet.cpp b/src/verlet.cpp
index 0222a0d2a0..f0a307bdd2 100644
--- a/src/verlet.cpp
+++ b/src/verlet.cpp
@@ -95,7 +95,7 @@ void Verlet::setup(int flag)
   if (comm->me == 0 && screen) {
     fputs("Setting up Verlet run ...\n",screen);
     if (flag) {
-      fmt::print(screen,"  Unit style    : {}\n"
+      utils::print(screen,"  Unit style    : {}\n"
                         "  Current step  : {}\n"
                         "  Time step     : {}\n",
                  update->unit_style,update->ntimestep,update->dt);
diff --git a/src/write_data.cpp b/src/write_data.cpp
index 76d1c598ca..85950f3b47 100644
--- a/src/write_data.cpp
+++ b/src/write_data.cpp
@@ -274,41 +274,41 @@ void WriteData::write(const std::string &file)
 
 void WriteData::header()
 {
-  fmt::print(fp,"LAMMPS data file via write_data, version {}, timestep = {}, units = {}\n\n",
+  utils::print(fp,"LAMMPS data file via write_data, version {}, timestep = {}, units = {}\n\n",
              lmp->version, update->ntimestep, update->unit_style);
 
-  fmt::print(fp,"{} atoms\n{} atom types\n",atom->natoms,atom->ntypes);
+  utils::print(fp,"{} atoms\n{} atom types\n",atom->natoms,atom->ntypes);
 
   // only write out number of types for atom style template
 
   if (atom->molecular == Atom::MOLECULAR) {
     if (atom->nbonds || atom->nbondtypes)
-      fmt::print(fp,"{} bonds\n{} bond types\n",
+      utils::print(fp,"{} bonds\n{} bond types\n",
                  nbonds,atom->nbondtypes);
     if (atom->nangles || atom->nangletypes)
-      fmt::print(fp,"{} angles\n{} angle types\n",
+      utils::print(fp,"{} angles\n{} angle types\n",
                  nangles,atom->nangletypes);
     if (atom->ndihedrals || atom->ndihedraltypes)
-      fmt::print(fp,"{} dihedrals\n{} dihedral types\n",
+      utils::print(fp,"{} dihedrals\n{} dihedral types\n",
                  ndihedrals,atom->ndihedraltypes);
     if (atom->nimpropers || atom->nimpropertypes)
-      fmt::print(fp,"{} impropers\n{} improper types\n",
+      utils::print(fp,"{} impropers\n{} improper types\n",
                  nimpropers,atom->nimpropertypes);
   }
 
   if (atom->molecular == Atom::TEMPLATE) {
-    if (atom->nbondtypes) fmt::print(fp,"{} bond types\n",atom->nbondtypes);
-    if (atom->nangletypes) fmt::print(fp,"{} angle types\n",atom->nangletypes);
-    if (atom->ndihedraltypes) fmt::print(fp,"{} dihedral types\n",atom->ndihedraltypes);
-    if (atom->nimpropertypes) fmt::print(fp,"{} improper types\n",atom->nimpropertypes);
+    if (atom->nbondtypes) utils::print(fp,"{} bond types\n",atom->nbondtypes);
+    if (atom->nangletypes) utils::print(fp,"{} angle types\n",atom->nangletypes);
+    if (atom->ndihedraltypes) utils::print(fp,"{} dihedral types\n",atom->ndihedraltypes);
+    if (atom->nimpropertypes) utils::print(fp,"{} improper types\n",atom->nimpropertypes);
   }
 
   // bonus info
 
-  if (atom->ellipsoid_flag) fmt::print(fp,"{} ellipsoids\n",atom->nellipsoids);
-  if (atom->line_flag) fmt::print(fp,"{} lines\n",atom->nlines);
-  if (atom->tri_flag) fmt::print(fp,"{} triangles\n",atom->ntris);
-  if (atom->body_flag) fmt::print(fp,"{} bodies\n",atom->nbodies);
+  if (atom->ellipsoid_flag) utils::print(fp,"{} ellipsoids\n",atom->nellipsoids);
+  if (atom->line_flag) utils::print(fp,"{} lines\n",atom->nlines);
+  if (atom->tri_flag) utils::print(fp,"{} triangles\n",atom->ntris);
+  if (atom->body_flag) utils::print(fp,"{} bodies\n",atom->nbodies);
 
   // fix info
 
@@ -321,19 +321,19 @@ void WriteData::header()
   // box info: orthogonal, restricted triclinic, or general triclinic (if requested)
 
   if (!domain->triclinic_general) {
-    fmt::print(fp,"\n{} {} xlo xhi\n{} {} ylo yhi\n{} {} zlo zhi\n",
+    utils::print(fp,"\n{} {} xlo xhi\n{} {} ylo yhi\n{} {} zlo zhi\n",
                domain->boxlo[0],domain->boxhi[0],
                domain->boxlo[1],domain->boxhi[1],
                domain->boxlo[2],domain->boxhi[2]);
     if (domain->triclinic)
-      fmt::print(fp,"{} {} {} xy xz yz\n",domain->xy,domain->xz,domain->yz);
+      utils::print(fp,"{} {} {} xy xz yz\n",domain->xy,domain->xz,domain->yz);
 
   } else if (domain->triclinic_general) {
-    fmt::print(fp,"\n{} {} {} avec\n{} {} {} bvec\n{} {} {} cvec\n",
+    utils::print(fp,"\n{} {} {} avec\n{} {} {} bvec\n{} {} {} cvec\n",
                domain->avec[0],domain->avec[1],domain->avec[2],
                domain->bvec[0],domain->bvec[1],domain->bvec[2],
                domain->cvec[0],domain->cvec[1],domain->cvec[2]);
-    fmt::print(fp,"{} {} {} abc origin\n",
+    utils::print(fp,"{} {} {} abc origin\n",
                domain->boxlo[0],domain->boxlo[1],domain->boxlo[2]);
   }
 }
@@ -348,7 +348,7 @@ void WriteData::type_arrays()
     double *mass = atom->mass;
     fputs("\nMasses\n\n",fp);
     for (int i = 1; i <= atom->ntypes; i++)
-      fmt::print(fp,"{} {:.16g}\n",i,mass[i]);
+      utils::print(fp,"{} {:.16g}\n",i,mass[i]);
   }
 }
 
@@ -363,7 +363,7 @@ void WriteData::force_fields()
       if ((comm->me == 0) && (force->pair->mixed_flag == 0))
         error->warning(FLERR,"Not all mixed pair coeffs generated from mixing. "
                        "Use write_data with 'pair ij' option to store all pair coeffs.");
-      fmt::print(fp,"\nPair Coeffs # {}\n\n", force->pair_style);
+      utils::print(fp,"\nPair Coeffs # {}\n\n", force->pair_style);
       force->pair->write_data(fp);
     } else if (pairflag == IJ) {
       // try computing mixed pair coeffs in case we skipped lmp->init()
@@ -375,24 +375,24 @@ void WriteData::force_fields()
             if (!force->pair->setflag[i][j])
               force->pair->init_one(i, j);
       }
-      fmt::print(fp,"\nPairIJ Coeffs # {}\n\n", force->pair_style);
+      utils::print(fp,"\nPairIJ Coeffs # {}\n\n", force->pair_style);
       force->pair->write_data_all(fp);
     }
   }
   if (force->bond && force->bond->writedata && atom->nbondtypes) {
-    fmt::print(fp,"\nBond Coeffs # {}\n\n", force->bond_style);
+    utils::print(fp,"\nBond Coeffs # {}\n\n", force->bond_style);
     force->bond->write_data(fp);
   }
   if (force->angle && force->angle->writedata && atom->nangletypes) {
-    fmt::print(fp,"\nAngle Coeffs # {}\n\n", force->angle_style);
+    utils::print(fp,"\nAngle Coeffs # {}\n\n", force->angle_style);
     force->angle->write_data(fp);
   }
   if (force->dihedral && force->dihedral->writedata && atom->ndihedraltypes) {
-    fmt::print(fp,"\nDihedral Coeffs # {}\n\n", force->dihedral_style);
+    utils::print(fp,"\nDihedral Coeffs # {}\n\n", force->dihedral_style);
     force->dihedral->write_data(fp);
   }
   if (force->improper && force->improper->writedata && atom->nimpropertypes) {
-    fmt::print(fp,"\nImproper Coeffs # {}\n\n", force->improper_style);
+    utils::print(fp,"\nImproper Coeffs # {}\n\n", force->improper_style);
     force->improper->write_data(fp);
   }
 }
@@ -429,7 +429,7 @@ void WriteData::atoms()
     MPI_Status status;
     MPI_Request request;
 
-    fmt::print(fp,"\nAtoms # {}\n\n",atom->atom_style);
+    utils::print(fp,"\nAtoms # {}\n\n",atom->atom_style);
     for (int iproc = 0; iproc < comm->nprocs; iproc++) {
       if (iproc) {
         MPI_Irecv(&buf[0][0],maxrow*ncol,MPI_DOUBLE,iproc,0,world,&request);

From 8f57539babf6c3589d6dbcb2599296c9227589eb Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 23 Jan 2025 00:13:27 -0500
Subject: [PATCH 480/488] work around the requirement that fmt::format() needs
 a constexpr string as format

we need this change to make bot {fmt} compatible wth C++20 and later and also conform to std::format requirements
---
 src/DPD-REACT/fix_rx.cpp      | 21 ++++++++++++++-------
 src/REAXFF/reaxff_control.cpp | 12 ++++++------
 src/citeme.cpp                |  6 +++---
 src/thermo.cpp                |  3 ++-
 4 files changed, 25 insertions(+), 17 deletions(-)

diff --git a/src/DPD-REACT/fix_rx.cpp b/src/DPD-REACT/fix_rx.cpp
index fe7538bd10..71a90607e5 100644
--- a/src/DPD-REACT/fix_rx.cpp
+++ b/src/DPD-REACT/fix_rx.cpp
@@ -119,7 +119,7 @@ FixRX::FixRX(LAMMPS *lmp, int narg, char **arg) :
                     + " expected \"sparse\" or \"dense\"\n");
 
     if (comm->me == 0 && Verbosity > 1)
-      error->message(FLERR, fmt::format("FixRX: matrix format is {}",word));
+      error->message(FLERR, fmt::format("FixRX: matrix format is {}", word));
   }
 
   // Determine the ODE solver/stepper strategy in arg[6].
@@ -157,7 +157,7 @@ FixRX::FixRX(LAMMPS *lmp, int narg, char **arg) :
     minSteps = utils::inumeric(FLERR,arg[iarg++],false,lmp);
 
     if (comm->me == 0 && Verbosity > 1)
-      error->message(FLERR,fmt::format("FixRX: RK4 numSteps= {}", minSteps));
+      error->message(FLERR, fmt::format("FixRX: RK4 numSteps= {}", minSteps));
   } else if (odeIntegrationFlag == ODE_LAMMPS_RK4 && narg>8) {
     error->all(FLERR,"Illegal fix rx command.  Too many arguments for RK4 solver.");
   } else if (odeIntegrationFlag == ODE_LAMMPS_RKF45) {
@@ -307,12 +307,19 @@ void FixRX::post_constructor()
   id_fix_species = utils::strdup(std::string(id)+"_SPECIES");
   id_fix_species_old = utils::strdup(std::string(id)+"_SPECIES_OLD");
 
-  const std::string fmtstr = "{} {} property/atom ";
-  auto newcmd1 = fmt::format(fmtstr,id_fix_species,group->names[igroup]);
-  auto newcmd2 = fmt::format(fmtstr,id_fix_species_old,group->names[igroup]);
+  std::string newcmd1 = id_fix_species;
+  newcmd1 += " ";
+  newcmd1 += group->names[igroup];
+  newcmd1 += " property/atom ";
+
+  std::string newcmd2 = id_fix_species_old;
+  newcmd2 += " ";
+  newcmd2 += group->names[igroup];
+  newcmd2 += " property/atom ";
+
   for (int ii=0; ii<nspecies; ii++) {
-    newcmd1 += fmt::format(" d_{}",tmpspecies[ii]);
-    newcmd2 += fmt::format(" d_{}Old",tmpspecies[ii]);
+    newcmd1 += fmt::format(" d_{}", tmpspecies[ii]);
+    newcmd2 += fmt::format(" d_{}Old", tmpspecies[ii]);
   }
   newcmd1 += " ghost yes";
   newcmd2 += " ghost yes";
diff --git a/src/REAXFF/reaxff_control.cpp b/src/REAXFF/reaxff_control.cpp
index 99e498b428..2d700e1eec 100644
--- a/src/REAXFF/reaxff_control.cpp
+++ b/src/REAXFF/reaxff_control.cpp
@@ -57,8 +57,8 @@ namespace ReaxFF {
   class control_parser_error : public std::exception {
     std::string message;
   public:
-    explicit control_parser_error(const std::string &format, const std::string &keyword) {
-      message = fmt::format(format, keyword);
+    explicit control_parser_error(const std::string &msg) {
+      message = msg;
     }
     const char *what() const noexcept override { return message.c_str(); }
   };
@@ -92,11 +92,11 @@ namespace ReaxFF {
         auto keyword = values.next_string();
 
         if (!values.has_next())
-          throw control_parser_error("No value(s) for control parameter: {}\n", keyword);
+          throw control_parser_error(
+            fmt::format("No value(s) for control parameter: {}\n", keyword));
 
         if (inactive_keywords.find(keyword) != inactive_keywords.end()) {
-          error->warning(FLERR,fmt::format("Ignoring inactive control "
-                                           "parameter: {}",keyword));
+          error->warning(FLERR,fmt::format("Ignoring inactive control parameter: {}", keyword));
         } else if (keyword == "nbrhood_cutoff") {
           control->bond_cut = values.next_double();
         } else if (keyword == "bond_graph_cutoff") {
@@ -114,7 +114,7 @@ namespace ReaxFF {
             error->warning(FLERR,"Support for writing native trajectories has "
                            "been removed after LAMMPS version 8 April 2021");
         } else {
-          throw control_parser_error("Unknown parameter {} in control file", keyword);
+          throw control_parser_error(fmt::format("Unknown parameter {} in control file", keyword));
         }
       }
     } catch (LAMMPS_NS::EOFException &) {
diff --git a/src/citeme.cpp b/src/citeme.cpp
index 56ba7fa3a4..949ae38305 100644
--- a/src/citeme.cpp
+++ b/src/citeme.cpp
@@ -19,13 +19,13 @@
 
 using namespace LAMMPS_NS;
 
-static const char cite_separator[] =
+static constexpr char cite_separator[] =
     "CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE\n\n";
 
-static const char cite_nagline[] =
+static constexpr char cite_nagline[] =
     "Your simulation uses code contributions which should be cited:\n";
 
-static const char cite_file[] = "The {} {} lists these citations in BibTeX format.\n\n";
+static constexpr char cite_file[] = "The {} {} lists these citations in BibTeX format.\n\n";
 
 // define hash function
 static std::hash<std::string> get_hash;
diff --git a/src/thermo.cpp b/src/thermo.cpp
index 35b5016118..6d0e18e6d3 100644
--- a/src/thermo.cpp
+++ b/src/thermo.cpp
@@ -87,7 +87,8 @@ static constexpr char YAML[] = "step temp ke pe ebond eangle edihed eimp evdwl e
 #define FORMAT_FLOAT_YAML_DEFAULT "%.15g"
 #define FORMAT_INT_YAML_DEFAULT "%d"
 
-#define FORMAT_MULTI_HEADER "------------ Step {:14} ----- CPU = {:12.7g} (sec) -------------"
+static constexpr char FORMAT_MULTI_HEADER[] =
+  "------------ Step {:14} ----- CPU = {:12.7g} (sec) -------------";
 
 enum { SCALAR, VECTOR, ARRAY };
 

From e26599c53227852d5429c0f2994f0490877f8900 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 23 Jan 2025 00:15:48 -0500
Subject: [PATCH 481/488] Revert "We no longer support Intel icc version 19 or
 older. Clean up checks/flags."

This reverts commit 906117ff47f0a4f77972a3aa9d477857fe1464df.
---
 cmake/CMakeLists.txt | 19 +++++++++++--------
 1 file changed, 11 insertions(+), 8 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index ce7b9f30f9..ff0d69e316 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -98,21 +98,24 @@ check_for_autogen_files(${LAMMPS_SOURCE_DIR})
 #####################################################################
 include(CheckIncludeFileCXX)
 
-# set required compiler flags, apply checks, and compiler/CPU arch specific optimizations
+# set required compiler flags and compiler/CPU arch specific optimizations
 if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
-  # Intel classic compilers version 19 are broken and fail to compile the embedded fmtlib
-  if(CMAKE_CXX_COMPILER_VERSION VERSION_LESS 20.0)
-    message(ERROR "Intel classic compiler version ${CMAKE_CXX_COMPILER_VERSION} is too old")
-  endif()
-
   if(CMAKE_SYSTEM_NAME STREQUAL "Windows")
     if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
       set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} /Qrestrict")
     endif()
-    set(CMAKE_TUNE_DEFAULT "/QxHost")
+    if(CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.3 OR CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.4)
+      set(CMAKE_TUNE_DEFAULT "/QxCOMMON-AVX512")
+    else()
+      set(CMAKE_TUNE_DEFAULT "/QxHost")
+    endif()
   else()
     set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -restrict")
-    set(CMAKE_TUNE_DEFAULT "-xHost -fp-model fast=2 -no-prec-div -qoverride-limits -diag-disable=10441 -diag-disable=11074 -diag-disable=11076 -diag-disable=2196")
+    if(CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.3 OR CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.4)
+      set(CMAKE_TUNE_DEFAULT "-xCOMMON-AVX512")
+    else()
+      set(CMAKE_TUNE_DEFAULT "-xHost -fp-model fast=2 -no-prec-div -qoverride-limits -diag-disable=10441 -diag-disable=11074 -diag-disable=11076 -diag-disable=2196")
+    endif()
   endif()
 endif()
 

From 80d00e3b3cc9dec4b508cf785c553661e0a733bc Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 23 Jan 2025 00:16:29 -0500
Subject: [PATCH 482/488] Revert "add bugfixes with update to version 11.1.2"

This reverts commit 9e4a51d56817ad4d08f5f9bb405d5e602f22ee1a.
---
 src/fmt/base.h       | 12 ++++--------
 src/fmt/chrono.h     |  4 ++--
 src/fmt/format-inl.h |  6 ++----
 src/fmt/format.h     | 46 ++++++++++++++++----------------------------
 src/fmt/std.h        |  9 +++++----
 src/fmt/xchar.h      | 27 +++++++++++---------------
 6 files changed, 41 insertions(+), 63 deletions(-)

diff --git a/src/fmt/base.h b/src/fmt/base.h
index efa957d8d2..7bc25cb01b 100644
--- a/src/fmt/base.h
+++ b/src/fmt/base.h
@@ -21,7 +21,7 @@
 #endif
 
 // The fmt library version in the form major * 10000 + minor * 100 + patch.
-#define FMT_VERSION 110102
+#define FMT_VERSION 110101
 
 // Detect compiler versions.
 #if defined(__clang__) && !defined(__ibmxl__)
@@ -854,12 +854,6 @@ class basic_specs {
     for (size_t i = 0; i < size; ++i)
       fill_data_[i & 3] = static_cast<char>(s[i]);
   }
-
-  FMT_CONSTEXPR void copy_fill_from(const basic_specs& specs) {
-    set_fill_size(specs.fill_size());
-    for (size_t i = 0; i < max_fill_size; ++i)
-      fill_data_[i] = specs.fill_data_[i];
-  }
 };
 
 // Format specifiers for built-in and string types.
@@ -2288,7 +2282,9 @@ struct locale_ref {
 
  public:
   constexpr locale_ref() : locale_(nullptr) {}
-  template <typename Locale> locale_ref(const Locale& loc);
+
+  template <typename Locale, FMT_ENABLE_IF(sizeof(Locale::collate) != 0)>
+  locale_ref(const Locale& loc);
 
   inline explicit operator bool() const noexcept { return locale_ != nullptr; }
 #endif  // FMT_USE_LOCALE
diff --git a/src/fmt/chrono.h b/src/fmt/chrono.h
index 50c777c841..abf3671e5b 100644
--- a/src/fmt/chrono.h
+++ b/src/fmt/chrono.h
@@ -261,7 +261,7 @@ namespace detail {
 using utc_clock = std::chrono::utc_clock;
 #else
 struct utc_clock {
-  template <typename T> void to_sys(T);
+  void to_sys();
 };
 #endif
 
@@ -364,7 +364,7 @@ void write_codecvt(codecvt_result<CodeUnit>& out, string_view in,
 template <typename OutputIt>
 auto write_encoded_tm_str(OutputIt out, string_view in, const std::locale& loc)
     -> OutputIt {
-  if (const_check(detail::use_utf8) && loc != get_classic_locale()) {
+  if (detail::use_utf8 && loc != get_classic_locale()) {
     // char16_t and char32_t codecvts are broken in MSVC (linkage errors) and
     // gcc-4.
 #if FMT_MSC_VERSION != 0 ||  \
diff --git a/src/fmt/format-inl.h b/src/fmt/format-inl.h
index a5b79dbe49..38308bf2a0 100644
--- a/src/fmt/format-inl.h
+++ b/src/fmt/format-inl.h
@@ -84,7 +84,7 @@ using std::locale;
 using std::numpunct;
 using std::use_facet;
 
-template <typename Locale>
+template <typename Locale, enable_if_t<(sizeof(Locale::collate) != 0), int>>
 locale_ref::locale_ref(const Locale& loc) : locale_(&loc) {
   static_assert(std::is_same<Locale, locale>::value, "");
 }
@@ -134,9 +134,7 @@ FMT_FUNC auto write_loc(appender out, loc_value value,
 
 FMT_FUNC void report_error(const char* message) {
 #if FMT_USE_EXCEPTIONS
-  // Use FMT_THROW instead of throw to avoid bogus unreachable code warnings
-  // from MSVC.
-  FMT_THROW(format_error(message));
+  throw format_error(message);
 #else
   fputs(message, stderr);
   abort();
diff --git a/src/fmt/format.h b/src/fmt/format.h
index 92a1d5b7a0..d1b83d1867 100644
--- a/src/fmt/format.h
+++ b/src/fmt/format.h
@@ -1839,9 +1839,7 @@ template <typename Char> class digit_grouping {
   }
 
  public:
-  template <typename Locale,
-            FMT_ENABLE_IF(std::is_same<Locale, locale_ref>::value)>
-  explicit digit_grouping(Locale loc, bool localized = true) {
+  explicit digit_grouping(locale_ref loc, bool localized = true) {
     if (!localized) return;
     auto sep = thousands_sep<Char>(loc);
     grouping_ = sep.grouping;
@@ -3641,12 +3639,6 @@ FMT_CONSTEXPR auto native_formatter<T, Char, TYPE>::format(
   return write<Char>(ctx.out(), val, specs, ctx.locale());
 }
 
-// DEPRECATED! https://github.com/fmtlib/fmt/issues/4292.
-template <typename T, typename Enable = void>
-struct is_locale : std::false_type {};
-template <typename T>
-struct is_locale<T, void_t<decltype(T::classic())>> : std::true_type {};
-
 // DEPRECATED!
 template <typename Char = char> struct vformat_args {
   using type = basic_format_args<buffered_context<Char>>;
@@ -3968,7 +3960,8 @@ template <typename T, typename Char = char> struct nested_formatter {
     write(basic_appender<Char>(buf));
     auto specs = format_specs();
     specs.width = width_;
-    specs.copy_fill_from(specs_);
+    specs.set_fill(
+        basic_string_view<Char>(specs_.fill<Char>(), specs_.fill_size()));
     specs.set_align(specs_.align());
     return detail::write<Char>(
         ctx.out(), basic_string_view<Char>(buf.data(), buf.size()), specs);
@@ -4128,46 +4121,41 @@ FMT_API void format_system_error(detail::buffer<char>& out, int error_code,
 // Can be used to report errors from destructors.
 FMT_API void report_system_error(int error_code, const char* message) noexcept;
 
-template <typename Locale, FMT_ENABLE_IF(detail::is_locale<Locale>::value)>
-inline auto vformat(const Locale& loc, string_view fmt, format_args args)
+inline auto vformat(detail::locale_ref loc, string_view fmt, format_args args)
     -> std::string {
   auto buf = memory_buffer();
-  detail::vformat_to(buf, fmt, args, detail::locale_ref(loc));
+  detail::vformat_to(buf, fmt, args, loc);
   return {buf.data(), buf.size()};
 }
 
-template <typename Locale, typename... T,
-          FMT_ENABLE_IF(detail::is_locale<Locale>::value)>
-FMT_INLINE auto format(const Locale& loc, format_string<T...> fmt, T&&... args)
-    -> std::string {
+template <typename... T>
+FMT_INLINE auto format(detail::locale_ref loc, format_string<T...> fmt,
+                       T&&... args) -> std::string {
   return vformat(loc, fmt.str, vargs<T...>{{args...}});
 }
 
-template <typename OutputIt, typename Locale,
+template <typename OutputIt,
           FMT_ENABLE_IF(detail::is_output_iterator<OutputIt, char>::value)>
-auto vformat_to(OutputIt out, const Locale& loc, string_view fmt,
+auto vformat_to(OutputIt out, detail::locale_ref loc, string_view fmt,
                 format_args args) -> OutputIt {
   auto&& buf = detail::get_buffer<char>(out);
-  detail::vformat_to(buf, fmt, args, detail::locale_ref(loc));
+  detail::vformat_to(buf, fmt, args, loc);
   return detail::get_iterator(buf, out);
 }
 
-template <typename OutputIt, typename Locale, typename... T,
-          FMT_ENABLE_IF(detail::is_output_iterator<OutputIt, char>::value&&
-                            detail::is_locale<Locale>::value)>
-FMT_INLINE auto format_to(OutputIt out, const Locale& loc,
+template <typename OutputIt, typename... T,
+          FMT_ENABLE_IF(detail::is_output_iterator<OutputIt, char>::value)>
+FMT_INLINE auto format_to(OutputIt out, detail::locale_ref loc,
                           format_string<T...> fmt, T&&... args) -> OutputIt {
   return fmt::vformat_to(out, loc, fmt.str, vargs<T...>{{args...}});
 }
 
-template <typename Locale, typename... T,
-          FMT_ENABLE_IF(detail::is_locale<Locale>::value)>
-FMT_NODISCARD FMT_INLINE auto formatted_size(const Locale& loc,
+template <typename... T>
+FMT_NODISCARD FMT_INLINE auto formatted_size(detail::locale_ref loc,
                                              format_string<T...> fmt,
                                              T&&... args) -> size_t {
   auto buf = detail::counting_buffer<>();
-  detail::vformat_to(buf, fmt.str, vargs<T...>{{args...}},
-                     detail::locale_ref(loc));
+  detail::vformat_to(buf, fmt.str, vargs<T...>{{args...}}, loc);
   return buf.count();
 }
 
diff --git a/src/fmt/std.h b/src/fmt/std.h
index 54eb2c2a73..b00e402255 100644
--- a/src/fmt/std.h
+++ b/src/fmt/std.h
@@ -184,8 +184,7 @@ FMT_END_NAMESPACE
 FMT_BEGIN_NAMESPACE
 FMT_EXPORT
 template <std::size_t N, typename Char>
-struct formatter<std::bitset<N>, Char>
-    : nested_formatter<basic_string_view<Char>, Char> {
+struct formatter<std::bitset<N>, Char> : nested_formatter<string_view> {
  private:
   // Functor because C++11 doesn't support generic lambdas.
   struct writer {
@@ -205,7 +204,7 @@ struct formatter<std::bitset<N>, Char>
   template <typename FormatContext>
   auto format(const std::bitset<N>& bs, FormatContext& ctx) const
       -> decltype(ctx.out()) {
-    return this->write_padded(ctx, writer{bs});
+    return write_padded(ctx, writer{bs});
   }
 };
 
@@ -696,7 +695,9 @@ template <typename T, typename Char> struct formatter<std::complex<T>, Char> {
 
     auto outer_specs = format_specs();
     outer_specs.width = specs.width;
-    outer_specs.copy_fill_from(specs);
+    auto fill = specs.template fill<Char>();
+    if (fill)
+      outer_specs.set_fill(basic_string_view<Char>(fill, specs.fill_size()));
     outer_specs.set_align(specs.align());
 
     specs.width = 0;
diff --git a/src/fmt/xchar.h b/src/fmt/xchar.h
index 9f7f889d64..4cbda54211 100644
--- a/src/fmt/xchar.h
+++ b/src/fmt/xchar.h
@@ -191,11 +191,9 @@ auto format(const S& fmt, T&&... args) -> std::basic_string<Char> {
                  fmt::make_format_args<buffered_context<Char>>(args...));
 }
 
-template <typename Locale, typename S,
-          typename Char = detail::format_string_char_t<S>,
-          FMT_ENABLE_IF(detail::is_locale<Locale>::value&&
-                            detail::is_exotic_char<Char>::value)>
-inline auto vformat(const Locale& loc, const S& fmt,
+template <typename S, typename Char = detail::format_string_char_t<S>,
+          FMT_ENABLE_IF(detail::is_exotic_char<Char>::value)>
+inline auto vformat(detail::locale_ref loc, const S& fmt,
                     typename detail::vformat_args<Char>::type args)
     -> std::basic_string<Char> {
   auto buf = basic_memory_buffer<Char>();
@@ -204,11 +202,10 @@ inline auto vformat(const Locale& loc, const S& fmt,
   return {buf.data(), buf.size()};
 }
 
-template <typename Locale, typename S, typename... T,
+template <typename S, typename... T,
           typename Char = detail::format_string_char_t<S>,
-          FMT_ENABLE_IF(detail::is_locale<Locale>::value&&
-                            detail::is_exotic_char<Char>::value)>
-inline auto format(const Locale& loc, const S& fmt, T&&... args)
+          FMT_ENABLE_IF(detail::is_exotic_char<Char>::value)>
+inline auto format(detail::locale_ref loc, const S& fmt, T&&... args)
     -> std::basic_string<Char> {
   return vformat(loc, detail::to_string_view(fmt),
                  fmt::make_format_args<buffered_context<Char>>(args...));
@@ -235,12 +232,11 @@ inline auto format_to(OutputIt out, const S& fmt, T&&... args) -> OutputIt {
                     fmt::make_format_args<buffered_context<Char>>(args...));
 }
 
-template <typename Locale, typename S, typename OutputIt, typename... Args,
+template <typename S, typename OutputIt, typename... Args,
           typename Char = detail::format_string_char_t<S>,
           FMT_ENABLE_IF(detail::is_output_iterator<OutputIt, Char>::value&&
-                            detail::is_locale<Locale>::value&&
-                                detail::is_exotic_char<Char>::value)>
-inline auto vformat_to(OutputIt out, const Locale& loc, const S& fmt,
+                            detail::is_exotic_char<Char>::value)>
+inline auto vformat_to(OutputIt out, detail::locale_ref loc, const S& fmt,
                        typename detail::vformat_args<Char>::type args)
     -> OutputIt {
   auto&& buf = detail::get_buffer<Char>(out);
@@ -248,12 +244,11 @@ inline auto vformat_to(OutputIt out, const Locale& loc, const S& fmt,
   return detail::get_iterator(buf, out);
 }
 
-template <typename Locale, typename OutputIt, typename S, typename... T,
+template <typename OutputIt, typename S, typename... T,
           typename Char = detail::format_string_char_t<S>,
           bool enable = detail::is_output_iterator<OutputIt, Char>::value &&
-                        detail::is_locale<Locale>::value &&
                         detail::is_exotic_char<Char>::value>
-inline auto format_to(OutputIt out, const Locale& loc, const S& fmt,
+inline auto format_to(OutputIt out, detail::locale_ref loc, const S& fmt,
                       T&&... args) ->
     typename std::enable_if<enable, OutputIt>::type {
   return vformat_to(out, loc, detail::to_string_view(fmt),

From b5e48f6769d1563fd9d60bee938c86fc5bb7f340 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 23 Jan 2025 00:16:47 -0500
Subject: [PATCH 483/488] Revert "bugfix update to version 11.1.1"

This reverts commit c9b69b00c5ead51a39a09d5239b5ce1aeb8ab9fd.
---
 src/fmt/base.h   | 26 +++++---------------------
 src/fmt/format.h | 14 ++++++++++++++
 2 files changed, 19 insertions(+), 21 deletions(-)

diff --git a/src/fmt/base.h b/src/fmt/base.h
index 7bc25cb01b..088bbce748 100644
--- a/src/fmt/base.h
+++ b/src/fmt/base.h
@@ -21,7 +21,7 @@
 #endif
 
 // The fmt library version in the form major * 10000 + minor * 100 + patch.
-#define FMT_VERSION 110101
+#define FMT_VERSION 110100
 
 // Detect compiler versions.
 #if defined(__clang__) && !defined(__ibmxl__)
@@ -164,20 +164,6 @@
 #  define FMT_CATCH(x) if (false)
 #endif
 
-#ifdef FMT_NO_UNIQUE_ADDRESS
-// Use the provided definition.
-#elif FMT_CPLUSPLUS < 202002L
-// Not supported.
-#elif FMT_HAS_CPP_ATTRIBUTE(no_unique_address)
-#  define FMT_NO_UNIQUE_ADDRESS [[no_unique_address]]
-// VS2019 v16.10 and later except clang-cl (https://reviews.llvm.org/D110485).
-#elif FMT_MSC_VERSION >= 1929 && !FMT_CLANG_VERSION
-#  define FMT_NO_UNIQUE_ADDRESS [[msvc::no_unique_address]]
-#endif
-#ifndef FMT_NO_UNIQUE_ADDRESS
-#  define FMT_NO_UNIQUE_ADDRESS
-#endif
-
 #if FMT_HAS_CPP17_ATTRIBUTE(fallthrough)
 #  define FMT_FALLTHROUGH [[fallthrough]]
 #elif defined(__clang__)
@@ -2630,11 +2616,10 @@ template <typename Context> class basic_format_args {
 };
 
 // A formatting context.
-class context {
+class context : private detail::locale_ref {
  private:
   appender out_;
   format_args args_;
-  FMT_NO_UNIQUE_ADDRESS detail::locale_ref loc_;
 
  public:
   /// The character type for the output.
@@ -2650,7 +2635,7 @@ class context {
   /// in the object so make sure they have appropriate lifetimes.
   FMT_CONSTEXPR context(iterator out, format_args args,
                         detail::locale_ref loc = {})
-      : out_(out), args_(args), loc_(loc) {}
+      : locale_ref(loc), out_(out), args_(args) {}
   context(context&&) = default;
   context(const context&) = delete;
   void operator=(const context&) = delete;
@@ -2669,7 +2654,7 @@ class context {
   // Advances the begin iterator to `it`.
   FMT_CONSTEXPR void advance_to(iterator) {}
 
-  FMT_CONSTEXPR auto locale() const -> detail::locale_ref { return loc_; }
+  FMT_CONSTEXPR auto locale() const -> detail::locale_ref { return *this; }
 };
 
 template <typename Char = char> struct runtime_format_string {
@@ -2686,8 +2671,7 @@ template <typename Char = char> struct runtime_format_string {
  */
 inline auto runtime(string_view s) -> runtime_format_string<> { return {{s}}; }
 
-/// A compile-time format string. Use `format_string` in the public API to
-/// prevent type deduction.
+/// A compile-time format string.
 template <typename... T> struct fstring {
  private:
   static constexpr int num_static_named_args =
diff --git a/src/fmt/format.h b/src/fmt/format.h
index d1b83d1867..9ee6d683e5 100644
--- a/src/fmt/format.h
+++ b/src/fmt/format.h
@@ -151,6 +151,20 @@ FMT_END_NAMESPACE
 #  endif  // FMT_USE_EXCEPTIONS
 #endif    // FMT_THROW
 
+#ifdef FMT_NO_UNIQUE_ADDRESS
+// Use the provided definition.
+#elif FMT_CPLUSPLUS < 202002L
+// Not supported.
+#elif FMT_HAS_CPP_ATTRIBUTE(no_unique_address)
+#  define FMT_NO_UNIQUE_ADDRESS [[no_unique_address]]
+// VS2019 v16.10 and later except clang-cl (https://reviews.llvm.org/D110485).
+#elif FMT_MSC_VERSION >= 1929 && !FMT_CLANG_VERSION
+#  define FMT_NO_UNIQUE_ADDRESS [[msvc::no_unique_address]]
+#endif
+#ifndef FMT_NO_UNIQUE_ADDRESS
+#  define FMT_NO_UNIQUE_ADDRESS
+#endif
+
 // Defining FMT_REDUCE_INT_INSTANTIATIONS to 1, will reduce the number of
 // integer formatter template instantiations to just one by only using the
 // largest integer type. This results in a reduction in binary size but will

From 1fef98dc503bceaf2a5e2ddd8a705d1231a5183b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 23 Jan 2025 00:17:01 -0500
Subject: [PATCH 484/488] Revert "import code for fmtlib 11.1.0"

This reverts commit 833607f926af02acf14ab1e96bf08cff1f2d79b5.
---
 src/fmt/args.h        |   48 +-
 src/fmt/base.h        | 3321 +++++++++++++++++++++--------------------
 src/fmt/chrono.h      |  858 ++++++-----
 src/fmt/color.h       |   42 +-
 src/fmt/compile.h     |   70 +-
 src/fmt/format-inl.h  |  111 +-
 src/fmt/format.h      | 2423 ++++++++++++++++--------------
 src/fmt/os.h          |   98 +-
 src/fmt/ostream.h     |  131 +-
 src/fmt/printf.h      |  239 +--
 src/fmt/ranges.h      |  224 +--
 src/fmt/std.h         |  118 +-
 src/fmt/xchar.h       |  160 +-
 src/fmtlib_format.cpp |    5 +-
 src/fmtlib_os.cpp     |   17 +-
 15 files changed, 4152 insertions(+), 3713 deletions(-)

diff --git a/src/fmt/args.h b/src/fmt/args.h
index 3ff4788074..31a60e8faf 100644
--- a/src/fmt/args.h
+++ b/src/fmt/args.h
@@ -17,6 +17,7 @@
 #include "format.h"  // std_string_view
 
 FMT_BEGIN_NAMESPACE
+
 namespace detail {
 
 template <typename T> struct is_reference_wrapper : std::false_type {};
@@ -71,13 +72,19 @@ class dynamic_arg_list {
  * It can be implicitly converted into `fmt::basic_format_args` for passing
  * into type-erased formatting functions such as `fmt::vformat`.
  */
-template <typename Context> class dynamic_format_arg_store {
+template <typename Context>
+class dynamic_format_arg_store
+#if FMT_GCC_VERSION && FMT_GCC_VERSION < 409
+    // Workaround a GCC template argument substitution bug.
+    : public basic_format_args<Context>
+#endif
+{
  private:
   using char_type = typename Context::char_type;
 
   template <typename T> struct need_copy {
     static constexpr detail::type mapped_type =
-        detail::mapped_type_constant<T, char_type>::value;
+        detail::mapped_type_constant<T, Context>::value;
 
     enum {
       value = !(detail::is_reference_wrapper<T>::value ||
@@ -90,7 +97,7 @@ template <typename Context> class dynamic_format_arg_store {
   };
 
   template <typename T>
-  using stored_t = conditional_t<
+  using stored_type = conditional_t<
       std::is_convertible<T, std::basic_string<char_type>>::value &&
           !detail::is_reference_wrapper<T>::value,
       std::basic_string<char_type>, T>;
@@ -105,37 +112,41 @@ template <typename Context> class dynamic_format_arg_store {
 
   friend class basic_format_args<Context>;
 
+  auto get_types() const -> unsigned long long {
+    return detail::is_unpacked_bit | data_.size() |
+           (named_info_.empty()
+                ? 0ULL
+                : static_cast<unsigned long long>(detail::has_named_args_bit));
+  }
+
   auto data() const -> const basic_format_arg<Context>* {
     return named_info_.empty() ? data_.data() : data_.data() + 1;
   }
 
   template <typename T> void emplace_arg(const T& arg) {
-    data_.emplace_back(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())
-      data_.insert(data_.begin(), basic_format_arg<Context>(nullptr, 0));
-    data_.emplace_back(detail::unwrap(arg.value));
+    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] = {named_info_.data(), named_info_.size()};
+    data_[0].value_.named_args = {named_info_.data(), named_info_.size()};
     guard.release();
   }
 
  public:
   constexpr dynamic_format_arg_store() = default;
 
-  operator basic_format_args<Context>() const {
-    return basic_format_args<Context>(data(), static_cast<int>(data_.size()),
-                                      !named_info_.empty());
-  }
-
   /**
    * Adds an argument into the dynamic store for later passing to a formatting
    * function.
@@ -153,7 +164,7 @@ template <typename Context> class dynamic_format_arg_store {
    */
   template <typename T> void push_back(const T& arg) {
     if (detail::const_check(need_copy<T>::value))
-      emplace_arg(dynamic_args_.push<stored_t<T>>(arg));
+      emplace_arg(dynamic_args_.push<stored_type<T>>(arg));
     else
       emplace_arg(detail::unwrap(arg));
   }
@@ -189,7 +200,7 @@ template <typename Context> class dynamic_format_arg_store {
         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_t<T>>(arg.value)));
+          fmt::arg(arg_name, dynamic_args_.push<stored_type<T>>(arg.value)));
     } else {
       emplace_arg(fmt::arg(arg_name, arg.value));
     }
@@ -199,20 +210,17 @@ template <typename Context> class dynamic_format_arg_store {
   void clear() {
     data_.clear();
     named_info_.clear();
-    dynamic_args_ = {};
+    dynamic_args_ = detail::dynamic_arg_list();
   }
 
   /// Reserves space to store at least `new_cap` arguments including
   /// `new_cap_named` named arguments.
   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");
+               "Set of arguments includes set of named arguments");
     data_.reserve(new_cap);
     named_info_.reserve(new_cap_named);
   }
-
-  /// Returns the number of elements in the store.
-  size_t size() const noexcept { return data_.size(); }
 };
 
 FMT_END_NAMESPACE
diff --git a/src/fmt/base.h b/src/fmt/base.h
index 088bbce748..9584029d59 100644
--- a/src/fmt/base.h
+++ b/src/fmt/base.h
@@ -15,13 +15,15 @@
 #ifndef FMT_MODULE
 #  include <limits.h>  // CHAR_BIT
 #  include <stdio.h>   // FILE
-#  include <string.h>  // memcmp
+#  include <string.h>  // strlen
 
+// <cstddef> is also included transitively from <type_traits>.
+#  include <cstddef>      // std::byte
 #  include <type_traits>  // std::enable_if
 #endif
 
 // The fmt library version in the form major * 10000 + minor * 100 + patch.
-#define FMT_VERSION 110100
+#define FMT_VERSION 110002
 
 // Detect compiler versions.
 #if defined(__clang__) && !defined(__ibmxl__)
@@ -76,11 +78,6 @@
 #else
 #  define FMT_HAS_INCLUDE(x) 0
 #endif
-#ifdef __has_builtin
-#  define FMT_HAS_BUILTIN(x) __has_builtin(x)
-#else
-#  define FMT_HAS_BUILTIN(x) 0
-#endif
 #ifdef __has_cpp_attribute
 #  define FMT_HAS_CPP_ATTRIBUTE(x) __has_cpp_attribute(x)
 #else
@@ -144,19 +141,40 @@
 #  define FMT_CONSTEXPR20
 #endif
 
+#if defined(FMT_USE_NONTYPE_TEMPLATE_ARGS)
+// Use the provided definition.
+#elif defined(__NVCOMPILER)
+#  define FMT_USE_NONTYPE_TEMPLATE_ARGS 0
+#elif FMT_GCC_VERSION >= 903 && FMT_CPLUSPLUS >= 201709L
+#  define FMT_USE_NONTYPE_TEMPLATE_ARGS 1
+#elif defined(__cpp_nontype_template_args) && \
+    __cpp_nontype_template_args >= 201911L
+#  define FMT_USE_NONTYPE_TEMPLATE_ARGS 1
+#elif FMT_CLANG_VERSION >= 1200 && FMT_CPLUSPLUS >= 202002L
+#  define FMT_USE_NONTYPE_TEMPLATE_ARGS 1
+#else
+#  define FMT_USE_NONTYPE_TEMPLATE_ARGS 0
+#endif
+
+#ifdef FMT_USE_CONCEPTS
+// Use the provided definition.
+#elif defined(__cpp_concepts)
+#  define FMT_USE_CONCEPTS 1
+#else
+#  define FMT_USE_CONCEPTS 0
+#endif
+
 // Check if exceptions are disabled.
-#ifdef FMT_USE_EXCEPTIONS
+#ifdef FMT_EXCEPTIONS
 // Use the provided definition.
 #elif defined(__GNUC__) && !defined(__EXCEPTIONS)
-#  define FMT_USE_EXCEPTIONS 0
-#elif defined(__clang__) && !defined(__cpp_exceptions)
-#  define FMT_USE_EXCEPTIONS 0
+#  define FMT_EXCEPTIONS 0
 #elif FMT_MSC_VERSION && !_HAS_EXCEPTIONS
-#  define FMT_USE_EXCEPTIONS 0
+#  define FMT_EXCEPTIONS 0
 #else
-#  define FMT_USE_EXCEPTIONS 1
+#  define FMT_EXCEPTIONS 1
 #endif
-#if FMT_USE_EXCEPTIONS
+#if FMT_EXCEPTIONS
 #  define FMT_TRY try
 #  define FMT_CATCH(x) catch (x)
 #else
@@ -182,12 +200,12 @@
 #  define FMT_NORETURN
 #endif
 
-#ifdef FMT_NODISCARD
-// Use the provided definition.
-#elif FMT_HAS_CPP17_ATTRIBUTE(nodiscard)
-#  define FMT_NODISCARD [[nodiscard]]
-#else
-#  define FMT_NODISCARD
+#ifndef FMT_NODISCARD
+#  if FMT_HAS_CPP17_ATTRIBUTE(nodiscard)
+#    define FMT_NODISCARD [[nodiscard]]
+#  else
+#    define FMT_NODISCARD
+#  endif
 #endif
 
 #ifdef FMT_DEPRECATED
@@ -198,14 +216,14 @@
 #  define FMT_DEPRECATED /* deprecated */
 #endif
 
-#ifdef FMT_ALWAYS_INLINE
+#ifdef FMT_INLINE
 // Use the provided definition.
 #elif FMT_GCC_VERSION || FMT_CLANG_VERSION
 #  define FMT_ALWAYS_INLINE inline __attribute__((always_inline))
 #else
 #  define FMT_ALWAYS_INLINE inline
 #endif
-// A version of FMT_ALWAYS_INLINE to prevent code bloat in debug mode.
+// A version of FMT_INLINE to prevent code bloat in debug mode.
 #ifdef NDEBUG
 #  define FMT_INLINE FMT_ALWAYS_INLINE
 #else
@@ -218,24 +236,30 @@
 #  define FMT_VISIBILITY(value)
 #endif
 
-// Detect pragmas.
-#define FMT_PRAGMA_IMPL(x) _Pragma(#x)
-#if FMT_GCC_VERSION >= 504 && !defined(__NVCOMPILER)
+#ifndef FMT_GCC_PRAGMA
 // Workaround a _Pragma bug https://gcc.gnu.org/bugzilla/show_bug.cgi?id=59884
 // and an nvhpc warning: https://github.com/fmtlib/fmt/pull/2582.
-#  define FMT_PRAGMA_GCC(x) FMT_PRAGMA_IMPL(GCC x)
-#else
-#  define FMT_PRAGMA_GCC(x)
+#  if FMT_GCC_VERSION >= 504 && !defined(__NVCOMPILER)
+#    define FMT_GCC_PRAGMA(arg) _Pragma(arg)
+#  else
+#    define FMT_GCC_PRAGMA(arg)
+#  endif
 #endif
-#if FMT_CLANG_VERSION
-#  define FMT_PRAGMA_CLANG(x) FMT_PRAGMA_IMPL(clang x)
+
+// GCC < 5 requires this-> in decltype.
+#if FMT_GCC_VERSION && FMT_GCC_VERSION < 500
+#  define FMT_DECLTYPE_THIS this->
 #else
-#  define FMT_PRAGMA_CLANG(x)
+#  define FMT_DECLTYPE_THIS
 #endif
+
 #if FMT_MSC_VERSION
 #  define FMT_MSC_WARNING(...) __pragma(warning(__VA_ARGS__))
+#  define FMT_UNCHECKED_ITERATOR(It) \
+    using _Unchecked_type = It  // Mark iterator as checked.
 #else
 #  define FMT_MSC_WARNING(...)
+#  define FMT_UNCHECKED_ITERATOR(It) using unchecked_type = It
 #endif
 
 // LAMMPS customization
@@ -259,13 +283,7 @@
 #  define FMT_END_EXPORT
 #endif
 
-#ifdef _WIN32
-#  define FMT_WIN32 1
-#else
-#  define FMT_WIN32 0
-#endif
-
-#if !defined(FMT_HEADER_ONLY) && FMT_WIN32
+#if !defined(FMT_HEADER_ONLY) && defined(_WIN32)
 #  if defined(FMT_LIB_EXPORT)
 #    define FMT_API __declspec(dllexport)
 #  elif defined(FMT_SHARED)
@@ -278,26 +296,30 @@
 #  define FMT_API
 #endif
 
-#ifndef FMT_OPTIMIZE_SIZE
-#  define FMT_OPTIMIZE_SIZE 0
+#ifndef FMT_UNICODE
+#  define FMT_UNICODE 1
 #endif
 
-// FMT_BUILTIN_TYPE=0 may result in smaller library size at the cost of higher
-// per-call binary size by passing built-in types through the extension API.
-#ifndef FMT_BUILTIN_TYPES
-#  define FMT_BUILTIN_TYPES 1
+// Check if rtti is available.
+#ifndef FMT_USE_RTTI
+// __RTTI is for EDG compilers. _CPPRTTI is for MSVC.
+#  if defined(__GXX_RTTI) || FMT_HAS_FEATURE(cxx_rtti) || defined(_CPPRTTI) || \
+      defined(__INTEL_RTTI__) || defined(__RTTI)
+#    define FMT_USE_RTTI 1
+#  else
+#    define FMT_USE_RTTI 0
+#  endif
 #endif
 
-#define FMT_APPLY_VARIADIC(expr) \
-  using ignore = int[];          \
-  (void)ignore { 0, (expr, 0)... }
+#define FMT_FWD(...) static_cast<decltype(__VA_ARGS__)&&>(__VA_ARGS__)
 
 // Enable minimal optimizations for more compact code in debug mode.
-FMT_PRAGMA_GCC(push_options)
-#if !defined(__OPTIMIZE__) && !defined(__CUDACC__)
-FMT_PRAGMA_GCC(optimize("Og"))
+// LAMMPS customization: exclude __NVCC__ in addition to __NVCOMPILER for nvcc from CUDA toolkit
+// TODO: check if __CUDACC__ is a sufficient condition
+FMT_GCC_PRAGMA("GCC push_options")
+#if !defined(__OPTIMIZE__) && !defined(__CUDACC__) && !defined(__NVCOMPILER) && !defined(__NVCC__)
+FMT_GCC_PRAGMA("GCC optimize(\"Og\")")
 #endif
-FMT_PRAGMA_CLANG(diagnostic push)
 
 FMT_BEGIN_NAMESPACE
 
@@ -313,15 +335,17 @@ template <typename T>
 using remove_const_t = typename std::remove_const<T>::type;
 template <typename T>
 using remove_cvref_t = typename std::remove_cv<remove_reference_t<T>>::type;
+template <typename T> struct type_identity {
+  using type = T;
+};
+template <typename T> using type_identity_t = typename type_identity<T>::type;
 template <typename T>
 using make_unsigned_t = typename std::make_unsigned<T>::type;
 template <typename T>
 using underlying_t = typename std::underlying_type<T>::type;
-template <typename T> using decay_t = typename std::decay<T>::type;
-using nullptr_t = decltype(nullptr);
 
 #if FMT_GCC_VERSION && FMT_GCC_VERSION < 500
-// A workaround for gcc 4.9 to make void_t work in a SFINAE context.
+// A workaround for gcc 4.8 to make void_t work in a SFINAE context.
 template <typename...> struct void_t_impl {
   using type = void;
 };
@@ -343,12 +367,14 @@ struct monostate {
 #  define FMT_ENABLE_IF(...) fmt::enable_if_t<(__VA_ARGS__), int> = 0
 #endif
 
-template <typename T> constexpr auto min_of(T a, T b) -> T {
-  return a < b ? a : b;
-}
-template <typename T> constexpr auto max_of(T a, T b) -> T {
-  return a > b ? a : b;
+// This is defined in base.h instead of format.h to avoid injecting in std.
+// It is a template to avoid undesirable implicit conversions to std::byte.
+#ifdef __cpp_lib_byte
+template <typename T, FMT_ENABLE_IF(std::is_same<T, std::byte>::value)>
+inline auto format_as(T b) -> unsigned char {
+  return static_cast<unsigned char>(b);
 }
+#endif
 
 namespace detail {
 // Suppresses "unused variable" warnings with the method described in
@@ -358,8 +384,9 @@ template <typename... T> FMT_CONSTEXPR void ignore_unused(const T&...) {}
 
 constexpr auto is_constant_evaluated(bool default_value = false) noexcept
     -> bool {
-// Workaround for incompatibility between clang 14 and libstdc++ consteval-based
-// std::is_constant_evaluated: https://github.com/fmtlib/fmt/issues/3247.
+// Workaround for incompatibility between libstdc++ consteval-based
+// std::is_constant_evaluated() implementation and clang-14:
+// https://github.com/fmtlib/fmt/issues/3247.
 #if FMT_CPLUSPLUS >= 202002L && FMT_GLIBCXX_RELEASE >= 12 && \
     (FMT_CLANG_VERSION >= 1400 && FMT_CLANG_VERSION < 1500)
   ignore_unused(default_value);
@@ -373,9 +400,7 @@ constexpr auto is_constant_evaluated(bool default_value = false) noexcept
 }
 
 // Suppresses "conditional expression is constant" warnings.
-template <typename T> FMT_ALWAYS_INLINE constexpr auto const_check(T val) -> T {
-  return val;
-}
+template <typename T> constexpr auto const_check(T value) -> T { return value; }
 
 FMT_NORETURN FMT_API void assert_fail(const char* file, int line,
                                       const char* message);
@@ -394,14 +419,15 @@ FMT_NORETURN FMT_API void assert_fail(const char* file, int line,
 #endif
 
 #ifdef FMT_USE_INT128
-// Use the provided definition.
+// Do nothing.
 #elif defined(__SIZEOF_INT128__) && !defined(__NVCC__) && \
     !(FMT_CLANG_VERSION && FMT_MSC_VERSION)
 #  define FMT_USE_INT128 1
 using int128_opt = __int128_t;  // An optional native 128-bit integer.
 using uint128_opt = __uint128_t;
-inline auto map(int128_opt x) -> int128_opt { return x; }
-inline auto map(uint128_opt x) -> uint128_opt { return x; }
+template <typename T> inline auto convert_for_visit(T value) -> T {
+  return value;
+}
 #else
 #  define FMT_USE_INT128 0
 #endif
@@ -409,23 +435,9 @@ inline auto map(uint128_opt x) -> uint128_opt { return x; }
 enum class int128_opt {};
 enum class uint128_opt {};
 // Reduce template instantiations.
-inline auto map(int128_opt) -> monostate { return {}; }
-inline auto map(uint128_opt) -> monostate { return {}; }
+template <typename T> auto convert_for_visit(T) -> monostate { return {}; }
 #endif
 
-#ifndef FMT_USE_BITINT
-#  define FMT_USE_BITINT (FMT_CLANG_VERSION >= 1500)
-#endif
-
-#if FMT_USE_BITINT
-FMT_PRAGMA_CLANG(diagnostic ignored "-Wbit-int-extension")
-template <int N> using bitint = _BitInt(N);
-template <int N> using ubitint = unsigned _BitInt(N);
-#else
-template <int N> struct bitint {};
-template <int N> struct ubitint {};
-#endif  // FMT_USE_BITINT
-
 // Casts a nonnegative integer to unsigned.
 template <typename Int>
 FMT_CONSTEXPR auto to_unsigned(Int value) -> make_unsigned_t<Int> {
@@ -436,9 +448,6 @@ FMT_CONSTEXPR auto to_unsigned(Int value) -> make_unsigned_t<Int> {
   return static_cast<make_unsigned_t<Int>>(value);
 }
 
-template <typename Char>
-using unsigned_char = conditional_t<sizeof(Char) == 1, unsigned char, unsigned>;
-
 // A heuristic to detect std::string and std::[experimental::]string_view.
 // It is mainly used to avoid dependency on <[experimental/]string_view>.
 template <typename T, typename Enable = void>
@@ -449,19 +458,25 @@ struct is_std_string_like<T, void_t<decltype(std::declval<T>().find_first_of(
     : std::is_convertible<decltype(std::declval<T>().data()),
                           const typename T::value_type*> {};
 
-// Check if the literal encoding is UTF-8.
-enum { is_utf8_enabled = "\u00A7"[1] == '\xA7' };
-enum { use_utf8 = !FMT_WIN32 || is_utf8_enabled };
+// Returns true iff the literal encoding is UTF-8.
+constexpr auto is_utf8_enabled() -> bool {
+  // Avoid an MSVC sign extension bug: https://github.com/fmtlib/fmt/pull/2297.
+  using uchar = unsigned char;
+  return sizeof("\u00A7") == 3 && uchar("\u00A7"[0]) == 0xC2 &&
+         uchar("\u00A7"[1]) == 0xA7;
+}
+constexpr auto use_utf8() -> bool {
+  return !FMT_MSC_VERSION || is_utf8_enabled();
+}
 
-#ifndef FMT_UNICODE
-#  define FMT_UNICODE 1
-#endif
-
-static_assert(!FMT_UNICODE || use_utf8,
+static_assert(!FMT_UNICODE || use_utf8(),
               "Unicode support requires compiling with /utf-8");
 
-template <typename T> constexpr const char* narrow(const T*) { return nullptr; }
-constexpr FMT_ALWAYS_INLINE const char* narrow(const char* s) { return s; }
+template <typename Char> FMT_CONSTEXPR auto length(const Char* s) -> size_t {
+  size_t len = 0;
+  while (*s++) ++len;
+  return len;
+}
 
 template <typename Char>
 FMT_CONSTEXPR auto compare(const Char* s1, const Char* s2, std::size_t n)
@@ -493,18 +508,17 @@ struct is_back_insert_iterator<
 
 // Extracts a reference to the container from *insert_iterator.
 template <typename OutputIt>
-inline FMT_CONSTEXPR20 auto get_container(OutputIt it) ->
-    typename OutputIt::container_type& {
+inline auto get_container(OutputIt it) -> typename OutputIt::container_type& {
   struct accessor : OutputIt {
-    FMT_CONSTEXPR20 accessor(OutputIt base) : OutputIt(base) {}
+    accessor(OutputIt base) : OutputIt(base) {}
     using OutputIt::container;
   };
   return *accessor(it).container;
 }
 }  // namespace detail
 
-// Parsing-related public API and forward declarations.
-FMT_BEGIN_EXPORT
+// Checks whether T is a container with contiguous storage.
+template <typename T> struct is_contiguous : std::false_type {};
 
 /**
  * An implementation of `std::basic_string_view` for pre-C++17. It provides a
@@ -513,6 +527,7 @@ FMT_BEGIN_EXPORT
  * compiled with a different `-std` option than the client code (which is not
  * recommended).
  */
+FMT_EXPORT
 template <typename Char> class basic_string_view {
  private:
   const Char* data_;
@@ -528,23 +543,16 @@ template <typename Char> class basic_string_view {
   constexpr basic_string_view(const Char* s, size_t count) noexcept
       : data_(s), size_(count) {}
 
-  constexpr basic_string_view(nullptr_t) = delete;
+  constexpr basic_string_view(std::nullptr_t) = delete;
 
   /// Constructs a string reference object from a C string.
-#if FMT_GCC_VERSION
-  FMT_ALWAYS_INLINE
-#endif
-  FMT_CONSTEXPR20 basic_string_view(const Char* s) : data_(s) {
-#if FMT_HAS_BUILTIN(__buitin_strlen) || FMT_GCC_VERSION || FMT_CLANG_VERSION
-    if (std::is_same<Char, char>::value) {
-      size_ = __builtin_strlen(detail::narrow(s));
-      return;
-    }
-#endif
-    size_t len = 0;
-    while (*s++) ++len;
-    size_ = len;
-  }
+  FMT_CONSTEXPR20
+  basic_string_view(const Char* s)
+      : data_(s),
+        size_(detail::const_check(std::is_same<Char, char>::value &&
+                                  !detail::is_constant_evaluated(false))
+                  ? strlen(reinterpret_cast<const char*>(s))
+                  : detail::length(s)) {}
 
   /// Constructs a string reference from a `std::basic_string` or a
   /// `std::basic_string_view` object.
@@ -585,10 +593,11 @@ template <typename Char> class basic_string_view {
 
   // Lexicographically compare this string reference to other.
   FMT_CONSTEXPR auto compare(basic_string_view other) const -> int {
-    int result =
-        detail::compare(data_, other.data_, min_of(size_, other.size_));
-    if (result != 0) return result;
-    return size_ == other.size_ ? 0 : (size_ < other.size_ ? -1 : 1);
+    size_t str_size = size_ < other.size_ ? size_ : other.size_;
+    int result = detail::compare(data_, other.data_, str_size);
+    if (result == 0)
+      result = size_ == other.size_ ? 0 : (size_ < other.size_ ? -1 : 1);
+    return result;
   }
 
   FMT_CONSTEXPR friend auto operator==(basic_string_view lhs,
@@ -612,307 +621,14 @@ template <typename Char> class basic_string_view {
   }
 };
 
+FMT_EXPORT
 using string_view = basic_string_view<char>;
 
-/// Specifies if `T` is an extended character type. Can be specialized by users.
-template <typename T> struct is_xchar : std::false_type {};
-template <> struct is_xchar<wchar_t> : std::true_type {};
-template <> struct is_xchar<char16_t> : std::true_type {};
-template <> struct is_xchar<char32_t> : std::true_type {};
-#ifdef __cpp_char8_t
-template <> struct is_xchar<char8_t> : std::true_type {};
-#endif
-
-// DEPRECATED! Will be replaced with an alias to prevent specializations.
-template <typename T> struct is_char : is_xchar<T> {};
+/// Specifies if `T` is a character type. Can be specialized by users.
+FMT_EXPORT
+template <typename T> struct is_char : std::false_type {};
 template <> struct is_char<char> : std::true_type {};
 
-template <typename T> class basic_appender;
-using appender = basic_appender<char>;
-
-// Checks whether T is a container with contiguous storage.
-template <typename T> struct is_contiguous : std::false_type {};
-
-class context;
-template <typename OutputIt, typename Char> class generic_context;
-template <typename Char> class parse_context;
-
-// Longer aliases for C++20 compatibility.
-template <typename Char> using basic_format_parse_context = parse_context<Char>;
-using format_parse_context = parse_context<char>;
-template <typename OutputIt, typename Char>
-using basic_format_context =
-    conditional_t<std::is_same<OutputIt, appender>::value, context,
-                  generic_context<OutputIt, Char>>;
-using format_context = context;
-
-template <typename Char>
-using buffered_context =
-    conditional_t<std::is_same<Char, char>::value, context,
-                  generic_context<basic_appender<Char>, Char>>;
-
-template <typename Context> class basic_format_arg;
-template <typename Context> class basic_format_args;
-
-// A separate type would result in shorter symbols but break ABI compatibility
-// between clang and gcc on ARM (#1919).
-using format_args = basic_format_args<context>;
-
-// A formatter for objects of type T.
-template <typename T, typename Char = char, typename Enable = void>
-struct formatter {
-  // A deleted default constructor indicates a disabled formatter.
-  formatter() = delete;
-};
-
-/// Reports a format error at compile time or, via a `format_error` exception,
-/// at runtime.
-// This function is intentionally not constexpr to give a compile-time error.
-FMT_NORETURN FMT_API void report_error(const char* message);
-
-enum class presentation_type : unsigned char {
-  // Common specifiers:
-  none = 0,
-  debug = 1,   // '?'
-  string = 2,  // 's' (string, bool)
-
-  // Integral, bool and character specifiers:
-  dec = 3,  // 'd'
-  hex,      // 'x' or 'X'
-  oct,      // 'o'
-  bin,      // 'b' or 'B'
-  chr,      // 'c'
-
-  // String and pointer specifiers:
-  pointer = 3,  // 'p'
-
-  // Floating-point specifiers:
-  exp = 1,  // 'e' or 'E' (1 since there is no FP debug presentation)
-  fixed,    // 'f' or 'F'
-  general,  // 'g' or 'G'
-  hexfloat  // 'a' or 'A'
-};
-
-enum class align { none, left, right, center, numeric };
-enum class sign { none, minus, plus, space };
-enum class arg_id_kind { none, index, name };
-
-// Basic format specifiers for built-in and string types.
-class basic_specs {
- private:
-  // Data is arranged as follows:
-  //
-  //  0                   1                   2                   3
-  //  0 1 2 3 4 5 6 7 8 9 0 1 2 3 4 5 6 7 8 9 0 1 2 3 4 5 6 7 8 9 0 1
-  // +-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+
-  // |type |align| w | p | s |u|#|L|  f  |          unused           |
-  // +-----+-----+---+---+---+-+-+-+-----+---------------------------+
-  //
-  //   w - dynamic width info
-  //   p - dynamic precision info
-  //   s - sign
-  //   u - uppercase (e.g. 'X' for 'x')
-  //   # - alternate form ('#')
-  //   L - localized
-  //   f - fill size
-  //
-  // Bitfields are not used because of compiler bugs such as gcc bug 61414.
-  enum : unsigned {
-    type_mask = 0x00007,
-    align_mask = 0x00038,
-    width_mask = 0x000C0,
-    precision_mask = 0x00300,
-    sign_mask = 0x00C00,
-    uppercase_mask = 0x01000,
-    alternate_mask = 0x02000,
-    localized_mask = 0x04000,
-    fill_size_mask = 0x38000,
-
-    align_shift = 3,
-    width_shift = 6,
-    precision_shift = 8,
-    sign_shift = 10,
-    fill_size_shift = 15,
-
-    max_fill_size = 4
-  };
-
-  size_t data_ = 1 << fill_size_shift;
-
-  // Character (code unit) type is erased to prevent template bloat.
-  char fill_data_[max_fill_size] = {' '};
-
-  FMT_CONSTEXPR void set_fill_size(size_t size) {
-    data_ = (data_ & ~fill_size_mask) | (size << fill_size_shift);
-  }
-
- public:
-  constexpr auto type() const -> presentation_type {
-    return static_cast<presentation_type>(data_ & type_mask);
-  }
-  FMT_CONSTEXPR void set_type(presentation_type t) {
-    data_ = (data_ & ~type_mask) | static_cast<unsigned>(t);
-  }
-
-  constexpr auto align() const -> align {
-    return static_cast<fmt::align>((data_ & align_mask) >> align_shift);
-  }
-  FMT_CONSTEXPR void set_align(fmt::align a) {
-    data_ = (data_ & ~align_mask) | (static_cast<unsigned>(a) << align_shift);
-  }
-
-  constexpr auto dynamic_width() const -> arg_id_kind {
-    return static_cast<arg_id_kind>((data_ & width_mask) >> width_shift);
-  }
-  FMT_CONSTEXPR void set_dynamic_width(arg_id_kind w) {
-    data_ = (data_ & ~width_mask) | (static_cast<unsigned>(w) << width_shift);
-  }
-
-  FMT_CONSTEXPR auto dynamic_precision() const -> arg_id_kind {
-    return static_cast<arg_id_kind>((data_ & precision_mask) >>
-                                    precision_shift);
-  }
-  FMT_CONSTEXPR void set_dynamic_precision(arg_id_kind p) {
-    data_ = (data_ & ~precision_mask) |
-            (static_cast<unsigned>(p) << precision_shift);
-  }
-
-  constexpr bool dynamic() const {
-    return (data_ & (width_mask | precision_mask)) != 0;
-  }
-
-  constexpr auto sign() const -> sign {
-    return static_cast<fmt::sign>((data_ & sign_mask) >> sign_shift);
-  }
-  FMT_CONSTEXPR void set_sign(fmt::sign s) {
-    data_ = (data_ & ~sign_mask) | (static_cast<unsigned>(s) << sign_shift);
-  }
-
-  constexpr auto upper() const -> bool { return (data_ & uppercase_mask) != 0; }
-  FMT_CONSTEXPR void set_upper() { data_ |= uppercase_mask; }
-
-  constexpr auto alt() const -> bool { return (data_ & alternate_mask) != 0; }
-  FMT_CONSTEXPR void set_alt() { data_ |= alternate_mask; }
-  FMT_CONSTEXPR void clear_alt() { data_ &= ~alternate_mask; }
-
-  constexpr auto localized() const -> bool {
-    return (data_ & localized_mask) != 0;
-  }
-  FMT_CONSTEXPR void set_localized() { data_ |= localized_mask; }
-
-  constexpr auto fill_size() const -> size_t {
-    return (data_ & fill_size_mask) >> fill_size_shift;
-  }
-
-  template <typename Char, FMT_ENABLE_IF(std::is_same<Char, char>::value)>
-  constexpr auto fill() const -> const Char* {
-    return fill_data_;
-  }
-  template <typename Char, FMT_ENABLE_IF(!std::is_same<Char, char>::value)>
-  constexpr auto fill() const -> const Char* {
-    return nullptr;
-  }
-
-  template <typename Char> constexpr auto fill_unit() const -> Char {
-    using uchar = unsigned char;
-    return static_cast<Char>(static_cast<uchar>(fill_data_[0]) |
-                             (static_cast<uchar>(fill_data_[1]) << 8) |
-                             (static_cast<uchar>(fill_data_[2]) << 16));
-  }
-
-  FMT_CONSTEXPR void set_fill(char c) {
-    fill_data_[0] = c;
-    set_fill_size(1);
-  }
-
-  template <typename Char>
-  FMT_CONSTEXPR void set_fill(basic_string_view<Char> s) {
-    auto size = s.size();
-    set_fill_size(size);
-    if (size == 1) {
-      unsigned uchar = static_cast<detail::unsigned_char<Char>>(s[0]);
-      fill_data_[0] = static_cast<char>(uchar);
-      fill_data_[1] = static_cast<char>(uchar >> 8);
-      fill_data_[2] = static_cast<char>(uchar >> 16);
-      return;
-    }
-    FMT_ASSERT(size <= max_fill_size, "invalid fill");
-    for (size_t i = 0; i < size; ++i)
-      fill_data_[i & 3] = static_cast<char>(s[i]);
-  }
-};
-
-// Format specifiers for built-in and string types.
-struct format_specs : basic_specs {
-  int width;
-  int precision;
-
-  constexpr format_specs() : width(0), precision(-1) {}
-};
-
-/**
- * Parsing context consisting of a format string range being parsed and an
- * argument counter for automatic indexing.
- */
-template <typename Char = char> class parse_context {
- private:
-  basic_string_view<Char> fmt_;
-  int next_arg_id_;
-
-  enum { use_constexpr_cast = !FMT_GCC_VERSION || FMT_GCC_VERSION >= 1200 };
-
-  FMT_CONSTEXPR void do_check_arg_id(int arg_id);
-
- public:
-  using char_type = Char;
-  using iterator = const Char*;
-
-  constexpr explicit parse_context(basic_string_view<Char> fmt,
-                                   int next_arg_id = 0)
-      : fmt_(fmt), next_arg_id_(next_arg_id) {}
-
-  /// Returns an iterator to the beginning of the format string range being
-  /// parsed.
-  constexpr auto begin() const noexcept -> iterator { return fmt_.begin(); }
-
-  /// Returns an iterator past the end of the format string range being parsed.
-  constexpr auto end() const noexcept -> iterator { return fmt_.end(); }
-
-  /// Advances the begin iterator to `it`.
-  FMT_CONSTEXPR void advance_to(iterator it) {
-    fmt_.remove_prefix(detail::to_unsigned(it - begin()));
-  }
-
-  /// Reports an error if using the manual argument indexing; otherwise returns
-  /// the next argument index and switches to the automatic indexing.
-  FMT_CONSTEXPR auto next_arg_id() -> int {
-    if (next_arg_id_ < 0) {
-      report_error("cannot switch from manual to automatic argument indexing");
-      return 0;
-    }
-    int id = next_arg_id_++;
-    do_check_arg_id(id);
-    return id;
-  }
-
-  /// Reports an error if using the automatic argument indexing; otherwise
-  /// switches to the manual indexing.
-  FMT_CONSTEXPR void check_arg_id(int id) {
-    if (next_arg_id_ > 0) {
-      report_error("cannot switch from automatic to manual argument indexing");
-      return;
-    }
-    next_arg_id_ = -1;
-    do_check_arg_id(id);
-  }
-  FMT_CONSTEXPR void check_arg_id(basic_string_view<Char>) {
-    next_arg_id_ = -1;
-  }
-  FMT_CONSTEXPR void check_dynamic_spec(int arg_id);
-};
-
-FMT_END_EXPORT
-
 namespace detail {
 
 // Constructs fmt::basic_string_view<Char> from types implicitly convertible
@@ -941,10 +657,16 @@ struct has_to_string_view<
     T, void_t<decltype(detail::to_string_view(std::declval<T>()))>>
     : std::true_type {};
 
-/// String's character (code unit) type. detail:: is intentional to prevent ADL.
-template <typename S,
-          typename V = decltype(detail::to_string_view(std::declval<S>()))>
-using char_t = typename V::value_type;
+template <typename Char, Char... C> struct string_literal {
+  static constexpr Char value[sizeof...(C)] = {C...};
+  constexpr operator basic_string_view<Char>() const {
+    return {value, sizeof...(C)};
+  }
+};
+#if FMT_CPLUSPLUS < 201703L
+template <typename Char, Char... C>
+constexpr Char string_literal<Char, C...>::value[sizeof...(C)];
+#endif
 
 enum class type {
   none_type,
@@ -1019,196 +741,103 @@ enum {
   cstring_set = set(type::cstring_type),
   pointer_set = set(type::pointer_type)
 };
+}  // namespace detail
 
-struct view {};
+/// Reports a format error at compile time or, via a `format_error` exception,
+/// at runtime.
+// This function is intentionally not constexpr to give a compile-time error.
+FMT_NORETURN FMT_API void report_error(const char* message);
 
-template <typename Char, typename T> struct named_arg;
-template <typename T> struct is_named_arg : std::false_type {};
-template <typename T> struct is_static_named_arg : std::false_type {};
+FMT_DEPRECATED FMT_NORETURN inline void throw_format_error(
+    const char* message) {
+  report_error(message);
+}
 
-template <typename Char, typename T>
-struct is_named_arg<named_arg<Char, T>> : std::true_type {};
+/// String's character (code unit) type.
+template <typename S,
+          typename V = decltype(detail::to_string_view(std::declval<S>()))>
+using char_t = typename V::value_type;
 
-template <typename Char, typename T> struct named_arg : view {
-  const Char* name;
-  const T& value;
+/**
+ * Parsing context consisting of a format string range being parsed and an
+ * argument counter for automatic indexing.
+ * You can use the `format_parse_context` type alias for `char` instead.
+ */
+FMT_EXPORT
+template <typename Char> class basic_format_parse_context {
+ private:
+  basic_string_view<Char> format_str_;
+  int next_arg_id_;
 
-  named_arg(const Char* n, const T& v) : name(n), value(v) {}
-  static_assert(!is_named_arg<T>::value, "nested named arguments");
+  FMT_CONSTEXPR void do_check_arg_id(int id);
+
+ public:
+  using char_type = Char;
+  using iterator = const Char*;
+
+  explicit constexpr basic_format_parse_context(
+      basic_string_view<Char> format_str, int next_arg_id = 0)
+      : format_str_(format_str), next_arg_id_(next_arg_id) {}
+
+  /// Returns an iterator to the beginning of the format string range being
+  /// parsed.
+  constexpr auto begin() const noexcept -> iterator {
+    return format_str_.begin();
+  }
+
+  /// Returns an iterator past the end of the format string range being parsed.
+  constexpr auto end() const noexcept -> iterator { return format_str_.end(); }
+
+  /// Advances the begin iterator to `it`.
+  FMT_CONSTEXPR void advance_to(iterator it) {
+    format_str_.remove_prefix(detail::to_unsigned(it - begin()));
+  }
+
+  /// Reports an error if using the manual argument indexing; otherwise returns
+  /// the next argument index and switches to the automatic indexing.
+  FMT_CONSTEXPR auto next_arg_id() -> int {
+    if (next_arg_id_ < 0) {
+      report_error("cannot switch from manual to automatic argument indexing");
+      return 0;
+    }
+    int id = next_arg_id_++;
+    do_check_arg_id(id);
+    return id;
+  }
+
+  /// Reports an error if using the automatic argument indexing; otherwise
+  /// switches to the manual indexing.
+  FMT_CONSTEXPR void check_arg_id(int id) {
+    if (next_arg_id_ > 0) {
+      report_error("cannot switch from automatic to manual argument indexing");
+      return;
+    }
+    next_arg_id_ = -1;
+    do_check_arg_id(id);
+  }
+  FMT_CONSTEXPR void check_arg_id(basic_string_view<Char>) {
+    next_arg_id_ = -1;
+  }
+  FMT_CONSTEXPR void check_dynamic_spec(int arg_id);
 };
 
-template <bool B = false> constexpr auto count() -> int { return B ? 1 : 0; }
-template <bool B1, bool B2, bool... Tail> constexpr auto count() -> int {
-  return (B1 ? 1 : 0) + count<B2, Tail...>();
-}
+FMT_EXPORT
+using format_parse_context = basic_format_parse_context<char>;
 
-template <typename... Args> constexpr auto count_named_args() -> int {
-  return count<is_named_arg<Args>::value...>();
-}
-template <typename... Args> constexpr auto count_static_named_args() -> int {
-  return count<is_static_named_arg<Args>::value...>();
-}
-
-template <typename Char> struct named_arg_info {
-  const Char* name;
-  int id;
-};
-
-template <typename Char, typename T, FMT_ENABLE_IF(!is_named_arg<T>::value)>
-void init_named_arg(named_arg_info<Char>*, int& arg_index, int&, const T&) {
-  ++arg_index;
-}
-template <typename Char, typename T, FMT_ENABLE_IF(is_named_arg<T>::value)>
-void init_named_arg(named_arg_info<Char>* named_args, int& arg_index,
-                    int& named_arg_index, const T& arg) {
-  named_args[named_arg_index++] = {arg.name, arg_index++};
-}
-
-template <typename T, typename Char,
-          FMT_ENABLE_IF(!is_static_named_arg<T>::value)>
-FMT_CONSTEXPR void init_static_named_arg(named_arg_info<Char>*, int& arg_index,
-                                         int&) {
-  ++arg_index;
-}
-template <typename T, typename Char,
-          FMT_ENABLE_IF(is_static_named_arg<T>::value)>
-FMT_CONSTEXPR void init_static_named_arg(named_arg_info<Char>* named_args,
-                                         int& arg_index, int& named_arg_index) {
-  named_args[named_arg_index++] = {T::name, arg_index++};
-}
-
-// To minimize the number of types we need to deal with, long is translated
-// either to int or to long long depending on its size.
-enum { long_short = sizeof(long) == sizeof(int) };
-using long_type = conditional_t<long_short, int, long long>;
-using ulong_type = conditional_t<long_short, unsigned, unsigned long long>;
-
-template <typename T>
-using format_as_result =
-    remove_cvref_t<decltype(format_as(std::declval<const T&>()))>;
-template <typename T>
-using format_as_member_result =
-    remove_cvref_t<decltype(formatter<T>::format_as(std::declval<const T&>()))>;
-
-template <typename T, typename Enable = std::true_type>
-struct use_format_as : std::false_type {};
-// format_as member is only used to avoid injection into the std namespace.
-template <typename T, typename Enable = std::true_type>
-struct use_format_as_member : std::false_type {};
-
-// Only map owning types because mapping views can be unsafe.
-template <typename T>
-struct use_format_as<
-    T, bool_constant<std::is_arithmetic<format_as_result<T>>::value>>
-    : std::true_type {};
-template <typename T>
-struct use_format_as_member<
-    T, bool_constant<std::is_arithmetic<format_as_member_result<T>>::value>>
-    : std::true_type {};
-
-template <typename T, typename U = remove_const_t<T>>
-using use_formatter =
-    bool_constant<(std::is_class<T>::value || std::is_enum<T>::value ||
-                   std::is_union<T>::value || std::is_array<T>::value) &&
-                  !has_to_string_view<T>::value && !is_named_arg<T>::value &&
-                  !use_format_as<T>::value && !use_format_as_member<T>::value>;
-
-template <typename Char, typename T, typename U = remove_const_t<T>>
-auto has_formatter_impl(T* p, buffered_context<Char>* ctx = nullptr)
-    -> decltype(formatter<U, Char>().format(*p, *ctx), std::true_type());
-template <typename Char> auto has_formatter_impl(...) -> std::false_type;
-
-// T can be const-qualified to check if it is const-formattable.
-template <typename T, typename Char> constexpr auto has_formatter() -> bool {
-  return decltype(has_formatter_impl<Char>(static_cast<T*>(nullptr)))::value;
-}
-
-// Maps formatting argument types to natively supported types or user-defined
-// types with formatters. Returns void on errors to be SFINAE-friendly.
-template <typename Char> struct type_mapper {
-  static auto map(signed char) -> int;
-  static auto map(unsigned char) -> unsigned;
-  static auto map(short) -> int;
-  static auto map(unsigned short) -> unsigned;
-  static auto map(int) -> int;
-  static auto map(unsigned) -> unsigned;
-  static auto map(long) -> long_type;
-  static auto map(unsigned long) -> ulong_type;
-  static auto map(long long) -> long long;
-  static auto map(unsigned long long) -> unsigned long long;
-  static auto map(int128_opt) -> int128_opt;
-  static auto map(uint128_opt) -> uint128_opt;
-  static auto map(bool) -> bool;
-
-  template <int N>
-  static auto map(bitint<N>) -> conditional_t<N <= 64, long long, void>;
-  template <int N>
-  static auto map(ubitint<N>)
-      -> conditional_t<N <= 64, unsigned long long, void>;
-
-  template <typename T, FMT_ENABLE_IF(is_char<T>::value)>
-  static auto map(T) -> conditional_t<
-      std::is_same<T, char>::value || std::is_same<T, Char>::value, Char, void>;
-
-  static auto map(float) -> float;
-  static auto map(double) -> double;
-  static auto map(long double) -> long double;
-
-  static auto map(Char*) -> const Char*;
-  static auto map(const Char*) -> const Char*;
-  template <typename T, typename C = char_t<T>,
-            FMT_ENABLE_IF(!std::is_pointer<T>::value)>
-  static auto map(const T&) -> conditional_t<std::is_same<C, Char>::value,
-                                             basic_string_view<C>, void>;
-
-  static auto map(void*) -> const void*;
-  static auto map(const void*) -> const void*;
-  static auto map(volatile void*) -> const void*;
-  static auto map(const volatile void*) -> const void*;
-  static auto map(nullptr_t) -> const void*;
-  template <typename T, FMT_ENABLE_IF(std::is_pointer<T>::value ||
-                                      std::is_member_pointer<T>::value)>
-  static auto map(const T&) -> void;
-
-  template <typename T, FMT_ENABLE_IF(use_format_as<T>::value)>
-  static auto map(const T& x) -> decltype(map(format_as(x)));
-  template <typename T, FMT_ENABLE_IF(use_format_as_member<T>::value)>
-  static auto map(const T& x) -> decltype(map(formatter<T>::format_as(x)));
-
-  template <typename T, FMT_ENABLE_IF(use_formatter<T>::value)>
-  static auto map(T&) -> conditional_t<has_formatter<T, Char>(), T&, void>;
-
-  template <typename T, FMT_ENABLE_IF(is_named_arg<T>::value)>
-  static auto map(const T& named_arg) -> decltype(map(named_arg.value));
-};
-
-// detail:: is used to workaround a bug in MSVC 2017.
-template <typename T, typename Char>
-using mapped_t = decltype(detail::type_mapper<Char>::map(std::declval<T&>()));
-
-// A type constant after applying type_mapper.
-template <typename T, typename Char = char>
-using mapped_type_constant = type_constant<mapped_t<T, Char>, Char>;
-
-template <typename T, typename Context,
-          type TYPE =
-              mapped_type_constant<T, typename Context::char_type>::value>
-using stored_type_constant = std::integral_constant<
-    type, Context::builtin_types || TYPE == type::int_type ? TYPE
-                                                           : type::custom_type>;
+namespace detail {
 // A parse context with extra data used only in compile-time checks.
 template <typename Char>
-class compile_parse_context : public parse_context<Char> {
+class compile_parse_context : public basic_format_parse_context<Char> {
  private:
   int num_args_;
   const type* types_;
-  using base = parse_context<Char>;
+  using base = basic_format_parse_context<Char>;
 
  public:
-  FMT_CONSTEXPR explicit compile_parse_context(basic_string_view<Char> fmt,
-                                               int num_args, const type* types,
-                                               int next_arg_id = 0)
-      : base(fmt, next_arg_id), num_args_(num_args), types_(types) {}
+  explicit FMT_CONSTEXPR compile_parse_context(
+      basic_string_view<Char> format_str, int num_args, const type* types,
+      int next_arg_id = 0)
+      : base(format_str, next_arg_id), num_args_(num_args), types_(types) {}
 
   constexpr auto num_args() const -> int { return num_args_; }
   constexpr auto arg_type(int id) const -> type { return types_[id]; }
@@ -1226,485 +855,12 @@ class compile_parse_context : public parse_context<Char> {
   using base::check_arg_id;
 
   FMT_CONSTEXPR void check_dynamic_spec(int arg_id) {
-    ignore_unused(arg_id);
+    detail::ignore_unused(arg_id);
     if (arg_id < num_args_ && types_ && !is_integral_type(types_[arg_id]))
       report_error("width/precision is not integer");
   }
 };
 
-// An argument reference.
-template <typename Char> union arg_ref {
-  FMT_CONSTEXPR arg_ref(int idx = 0) : index(idx) {}
-  FMT_CONSTEXPR arg_ref(basic_string_view<Char> n) : name(n) {}
-
-  int index;
-  basic_string_view<Char> name;
-};
-
-// Format specifiers with width and precision resolved at formatting rather
-// than parsing time to allow reusing the same parsed specifiers with
-// different sets of arguments (precompilation of format strings).
-template <typename Char = char> struct dynamic_format_specs : format_specs {
-  arg_ref<Char> width_ref;
-  arg_ref<Char> precision_ref;
-};
-
-// Converts a character to ASCII. Returns '\0' on conversion failure.
-template <typename Char, FMT_ENABLE_IF(std::is_integral<Char>::value)>
-constexpr auto to_ascii(Char c) -> char {
-  return c <= 0xff ? static_cast<char>(c) : '\0';
-}
-
-// Returns the number of code units in a code point or 1 on error.
-template <typename Char>
-FMT_CONSTEXPR auto code_point_length(const Char* begin) -> int {
-  if (const_check(sizeof(Char) != 1)) return 1;
-  auto c = static_cast<unsigned char>(*begin);
-  return static_cast<int>((0x3a55000000000000ull >> (2 * (c >> 3))) & 3) + 1;
-}
-
-// Parses the range [begin, end) as an unsigned integer. This function assumes
-// that the range is non-empty and the first character is a digit.
-template <typename Char>
-FMT_CONSTEXPR auto parse_nonnegative_int(const Char*& begin, const Char* end,
-                                         int error_value) noexcept -> int {
-  FMT_ASSERT(begin != end && '0' <= *begin && *begin <= '9', "");
-  unsigned value = 0, prev = 0;
-  auto p = begin;
-  do {
-    prev = value;
-    value = value * 10 + unsigned(*p - '0');
-    ++p;
-  } while (p != end && '0' <= *p && *p <= '9');
-  auto num_digits = p - begin;
-  begin = p;
-  int digits10 = static_cast<int>(sizeof(int) * CHAR_BIT * 3 / 10);
-  if (num_digits <= digits10) return static_cast<int>(value);
-  // Check for overflow.
-  unsigned max = INT_MAX;
-  return num_digits == digits10 + 1 &&
-                 prev * 10ull + unsigned(p[-1] - '0') <= max
-             ? static_cast<int>(value)
-             : error_value;
-}
-
-FMT_CONSTEXPR inline auto parse_align(char c) -> align {
-  switch (c) {
-  case '<': return align::left;
-  case '>': return align::right;
-  case '^': return align::center;
-  }
-  return align::none;
-}
-
-template <typename Char> constexpr auto is_name_start(Char c) -> bool {
-  return ('a' <= c && c <= 'z') || ('A' <= c && c <= 'Z') || c == '_';
-}
-
-template <typename Char, typename Handler>
-FMT_CONSTEXPR auto parse_arg_id(const Char* begin, const Char* end,
-                                Handler&& handler) -> const Char* {
-  Char c = *begin;
-  if (c >= '0' && c <= '9') {
-    int index = 0;
-    if (c != '0')
-      index = parse_nonnegative_int(begin, end, INT_MAX);
-    else
-      ++begin;
-    if (begin == end || (*begin != '}' && *begin != ':'))
-      report_error("invalid format string");
-    else
-      handler.on_index(index);
-    return begin;
-  }
-  if (FMT_OPTIMIZE_SIZE > 1 || !is_name_start(c)) {
-    report_error("invalid format string");
-    return begin;
-  }
-  auto it = begin;
-  do {
-    ++it;
-  } while (it != end && (is_name_start(*it) || ('0' <= *it && *it <= '9')));
-  handler.on_name({begin, to_unsigned(it - begin)});
-  return it;
-}
-
-template <typename Char> struct dynamic_spec_handler {
-  parse_context<Char>& ctx;
-  arg_ref<Char>& ref;
-  arg_id_kind& kind;
-
-  FMT_CONSTEXPR void on_index(int id) {
-    ref = id;
-    kind = arg_id_kind::index;
-    ctx.check_arg_id(id);
-    ctx.check_dynamic_spec(id);
-  }
-  FMT_CONSTEXPR void on_name(basic_string_view<Char> id) {
-    ref = id;
-    kind = arg_id_kind::name;
-    ctx.check_arg_id(id);
-  }
-};
-
-template <typename Char> struct parse_dynamic_spec_result {
-  const Char* end;
-  arg_id_kind kind;
-};
-
-// Parses integer | "{" [arg_id] "}".
-template <typename Char>
-FMT_CONSTEXPR auto parse_dynamic_spec(const Char* begin, const Char* end,
-                                      int& value, arg_ref<Char>& ref,
-                                      parse_context<Char>& ctx)
-    -> parse_dynamic_spec_result<Char> {
-  FMT_ASSERT(begin != end, "");
-  auto kind = arg_id_kind::none;
-  if ('0' <= *begin && *begin <= '9') {
-    int val = parse_nonnegative_int(begin, end, -1);
-    if (val == -1) report_error("number is too big");
-    value = val;
-  } else {
-    if (*begin == '{') {
-      ++begin;
-      if (begin != end) {
-        Char c = *begin;
-        if (c == '}' || c == ':') {
-          int id = ctx.next_arg_id();
-          ref = id;
-          kind = arg_id_kind::index;
-          ctx.check_dynamic_spec(id);
-        } else {
-          begin = parse_arg_id(begin, end,
-                               dynamic_spec_handler<Char>{ctx, ref, kind});
-        }
-      }
-      if (begin != end && *begin == '}') return {++begin, kind};
-    }
-    report_error("invalid format string");
-  }
-  return {begin, kind};
-}
-
-template <typename Char>
-FMT_CONSTEXPR auto parse_width(const Char* begin, const Char* end,
-                               format_specs& specs, arg_ref<Char>& width_ref,
-                               parse_context<Char>& ctx) -> const Char* {
-  auto result = parse_dynamic_spec(begin, end, specs.width, width_ref, ctx);
-  specs.set_dynamic_width(result.kind);
-  return result.end;
-}
-
-template <typename Char>
-FMT_CONSTEXPR auto parse_precision(const Char* begin, const Char* end,
-                                   format_specs& specs,
-                                   arg_ref<Char>& precision_ref,
-                                   parse_context<Char>& ctx) -> const Char* {
-  ++begin;
-  if (begin == end) {
-    report_error("invalid precision");
-    return begin;
-  }
-  auto result =
-      parse_dynamic_spec(begin, end, specs.precision, precision_ref, ctx);
-  specs.set_dynamic_precision(result.kind);
-  return result.end;
-}
-
-enum class state { start, align, sign, hash, zero, width, precision, locale };
-
-// Parses standard format specifiers.
-template <typename Char>
-FMT_CONSTEXPR auto parse_format_specs(const Char* begin, const Char* end,
-                                      dynamic_format_specs<Char>& specs,
-                                      parse_context<Char>& ctx, type arg_type)
-    -> const Char* {
-  auto c = '\0';
-  if (end - begin > 1) {
-    auto next = to_ascii(begin[1]);
-    c = parse_align(next) == align::none ? to_ascii(*begin) : '\0';
-  } else {
-    if (begin == end) return begin;
-    c = to_ascii(*begin);
-  }
-
-  struct {
-    state current_state = state::start;
-    FMT_CONSTEXPR void operator()(state s, bool valid = true) {
-      if (current_state >= s || !valid)
-        report_error("invalid format specifier");
-      current_state = s;
-    }
-  } enter_state;
-
-  using pres = presentation_type;
-  constexpr auto integral_set = sint_set | uint_set | bool_set | char_set;
-  struct {
-    const Char*& begin;
-    format_specs& specs;
-    type arg_type;
-
-    FMT_CONSTEXPR auto operator()(pres pres_type, int set) -> const Char* {
-      if (!in(arg_type, set)) report_error("invalid format specifier");
-      specs.set_type(pres_type);
-      return begin + 1;
-    }
-  } parse_presentation_type{begin, specs, arg_type};
-
-  for (;;) {
-    switch (c) {
-    case '<':
-    case '>':
-    case '^':
-      enter_state(state::align);
-      specs.set_align(parse_align(c));
-      ++begin;
-      break;
-    case '+':
-    case ' ':
-      specs.set_sign(c == ' ' ? sign::space : sign::plus);
-      FMT_FALLTHROUGH;
-    case '-':
-      enter_state(state::sign, in(arg_type, sint_set | float_set));
-      ++begin;
-      break;
-    case '#':
-      enter_state(state::hash, is_arithmetic_type(arg_type));
-      specs.set_alt();
-      ++begin;
-      break;
-    case '0':
-      enter_state(state::zero);
-      if (!is_arithmetic_type(arg_type))
-        report_error("format specifier requires numeric argument");
-      if (specs.align() == align::none) {
-        // Ignore 0 if align is specified for compatibility with std::format.
-        specs.set_align(align::numeric);
-        specs.set_fill('0');
-      }
-      ++begin;
-      break;
-      // clang-format off
-    case '1': case '2': case '3': case '4': case '5':
-    case '6': case '7': case '8': case '9': case '{':
-      // clang-format on
-      enter_state(state::width);
-      begin = parse_width(begin, end, specs, specs.width_ref, ctx);
-      break;
-    case '.':
-      enter_state(state::precision,
-                  in(arg_type, float_set | string_set | cstring_set));
-      begin = parse_precision(begin, end, specs, specs.precision_ref, ctx);
-      break;
-    case 'L':
-      enter_state(state::locale, is_arithmetic_type(arg_type));
-      specs.set_localized();
-      ++begin;
-      break;
-    case 'd': return parse_presentation_type(pres::dec, integral_set);
-    case 'X': specs.set_upper(); FMT_FALLTHROUGH;
-    case 'x': return parse_presentation_type(pres::hex, integral_set);
-    case 'o': return parse_presentation_type(pres::oct, integral_set);
-    case 'B': specs.set_upper(); FMT_FALLTHROUGH;
-    case 'b': return parse_presentation_type(pres::bin, integral_set);
-    case 'E': specs.set_upper(); FMT_FALLTHROUGH;
-    case 'e': return parse_presentation_type(pres::exp, float_set);
-    case 'F': specs.set_upper(); FMT_FALLTHROUGH;
-    case 'f': return parse_presentation_type(pres::fixed, float_set);
-    case 'G': specs.set_upper(); FMT_FALLTHROUGH;
-    case 'g': return parse_presentation_type(pres::general, float_set);
-    case 'A': specs.set_upper(); FMT_FALLTHROUGH;
-    case 'a': return parse_presentation_type(pres::hexfloat, float_set);
-    case 'c':
-      if (arg_type == type::bool_type) report_error("invalid format specifier");
-      return parse_presentation_type(pres::chr, integral_set);
-    case 's':
-      return parse_presentation_type(pres::string,
-                                     bool_set | string_set | cstring_set);
-    case 'p':
-      return parse_presentation_type(pres::pointer, pointer_set | cstring_set);
-    case '?':
-      return parse_presentation_type(pres::debug,
-                                     char_set | string_set | cstring_set);
-    case '}': return begin;
-    default:  {
-      if (*begin == '}') return begin;
-      // Parse fill and alignment.
-      auto fill_end = begin + code_point_length(begin);
-      if (end - fill_end <= 0) {
-        report_error("invalid format specifier");
-        return begin;
-      }
-      if (*begin == '{') {
-        report_error("invalid fill character '{'");
-        return begin;
-      }
-      auto alignment = parse_align(to_ascii(*fill_end));
-      enter_state(state::align, alignment != align::none);
-      specs.set_fill(
-          basic_string_view<Char>(begin, to_unsigned(fill_end - begin)));
-      specs.set_align(alignment);
-      begin = fill_end + 1;
-    }
-    }
-    if (begin == end) return begin;
-    c = to_ascii(*begin);
-  }
-}
-
-template <typename Char, typename Handler>
-FMT_CONSTEXPR FMT_INLINE auto parse_replacement_field(const Char* begin,
-                                                      const Char* end,
-                                                      Handler&& handler)
-    -> const Char* {
-  ++begin;
-  if (begin == end) {
-    handler.on_error("invalid format string");
-    return end;
-  }
-  int arg_id = 0;
-  switch (*begin) {
-  case '}':
-    handler.on_replacement_field(handler.on_arg_id(), begin);
-    return begin + 1;
-  case '{': handler.on_text(begin, begin + 1); return begin + 1;
-  case ':': arg_id = handler.on_arg_id(); break;
-  default:  {
-    struct id_adapter {
-      Handler& handler;
-      int arg_id;
-
-      FMT_CONSTEXPR void on_index(int id) { arg_id = handler.on_arg_id(id); }
-      FMT_CONSTEXPR void on_name(basic_string_view<Char> id) {
-        arg_id = handler.on_arg_id(id);
-      }
-    } adapter = {handler, 0};
-    begin = parse_arg_id(begin, end, adapter);
-    arg_id = adapter.arg_id;
-    Char c = begin != end ? *begin : Char();
-    if (c == '}') {
-      handler.on_replacement_field(arg_id, begin);
-      return begin + 1;
-    }
-    if (c != ':') {
-      handler.on_error("missing '}' in format string");
-      return end;
-    }
-    break;
-  }
-  }
-  begin = handler.on_format_specs(arg_id, begin + 1, end);
-  if (begin == end || *begin != '}')
-    return handler.on_error("unknown format specifier"), end;
-  return begin + 1;
-}
-
-template <typename Char, typename Handler>
-FMT_CONSTEXPR void parse_format_string(basic_string_view<Char> fmt,
-                                       Handler&& handler) {
-  auto begin = fmt.data(), end = begin + fmt.size();
-  auto 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);
-}
-
-// Checks char specs and returns true iff the presentation type is char-like.
-FMT_CONSTEXPR inline auto check_char_specs(const format_specs& specs) -> bool {
-  auto type = specs.type();
-  if (type != presentation_type::none && type != presentation_type::chr &&
-      type != presentation_type::debug) {
-    return false;
-  }
-  if (specs.align() == align::numeric || specs.sign() != sign::none ||
-      specs.alt()) {
-    report_error("invalid format specifier for char");
-  }
-  return true;
-}
-
-// A base class for compile-time strings.
-struct compile_string {};
-
-template <typename T, typename Char>
-FMT_VISIBILITY("hidden")  // Suppress an ld warning on macOS (#3769).
-FMT_CONSTEXPR auto invoke_parse(parse_context<Char>& ctx) -> const Char* {
-  using mapped_type = remove_cvref_t<mapped_t<T, Char>>;
-  constexpr bool formattable =
-      std::is_constructible<formatter<mapped_type, Char>>::value;
-  if (!formattable) return ctx.begin();  // Error is reported in the value ctor.
-  using formatted_type = conditional_t<formattable, mapped_type, int>;
-  return formatter<formatted_type, Char>().parse(ctx);
-}
-
-template <typename... T> struct arg_pack {};
-
-template <typename Char, int NUM_ARGS, int NUM_NAMED_ARGS, bool DYNAMIC_NAMES>
-class format_string_checker {
- private:
-  type types_[max_of(1, NUM_ARGS)];
-  named_arg_info<Char> named_args_[max_of(1, NUM_NAMED_ARGS)];
-  compile_parse_context<Char> context_;
-
-  using parse_func = auto (*)(parse_context<Char>&) -> const Char*;
-  parse_func parse_funcs_[max_of(1, NUM_ARGS)];
-
- public:
-  template <typename... T>
-  FMT_CONSTEXPR explicit format_string_checker(basic_string_view<Char> fmt,
-                                               arg_pack<T...>)
-      : types_{mapped_type_constant<T, Char>::value...},
-        named_args_{},
-        context_(fmt, NUM_ARGS, types_),
-        parse_funcs_{&invoke_parse<T, Char>...} {
-    int arg_index = 0, named_arg_index = 0;
-    FMT_APPLY_VARIADIC(
-        init_static_named_arg<T>(named_args_, arg_index, named_arg_index));
-    ignore_unused(arg_index, named_arg_index);
-  }
-
-  FMT_CONSTEXPR void on_text(const Char*, const Char*) {}
-
-  FMT_CONSTEXPR auto on_arg_id() -> int { return context_.next_arg_id(); }
-  FMT_CONSTEXPR auto on_arg_id(int id) -> int {
-    context_.check_arg_id(id);
-    return id;
-  }
-  FMT_CONSTEXPR auto on_arg_id(basic_string_view<Char> id) -> int {
-    for (int i = 0; i < NUM_NAMED_ARGS; ++i) {
-      if (named_args_[i].name == id) return named_args_[i].id;
-    }
-    if (!DYNAMIC_NAMES) on_error("argument not found");
-    return -1;
-  }
-
-  FMT_CONSTEXPR void on_replacement_field(int id, const Char* begin) {
-    on_format_specs(id, begin, begin);  // Call parse() on empty specs.
-  }
-
-  FMT_CONSTEXPR auto on_format_specs(int id, const Char* begin, const Char* end)
-      -> const Char* {
-    context_.advance_to(begin);
-    if (id >= 0 && id < NUM_ARGS) return parse_funcs_[id](context_);
-    while (begin != end && *begin != '}') ++begin;
-    return begin;
-  }
-
-  FMT_NORETURN FMT_CONSTEXPR void on_error(const char* message) {
-    report_error(message);
-  }
-};
-
 /// A contiguous memory buffer with an optional growing ability. It is an
 /// internal class and shouldn't be used directly, only via `memory_buffer`.
 template <typename T> class buffer {
@@ -1719,7 +875,7 @@ template <typename T> class buffer {
  protected:
   // Don't initialize ptr_ since it is not accessed to save a few cycles.
   FMT_MSC_WARNING(suppress : 26495)
-  FMT_CONSTEXPR buffer(grow_fun grow, size_t sz) noexcept
+  FMT_CONSTEXPR20 buffer(grow_fun grow, size_t sz) noexcept
       : size_(sz), capacity_(sz), grow_(grow) {}
 
   constexpr buffer(grow_fun grow, T* p = nullptr, size_t sz = 0,
@@ -1759,13 +915,13 @@ template <typename T> class buffer {
   FMT_CONSTEXPR auto data() const noexcept -> const T* { return ptr_; }
 
   /// Clears this buffer.
-  FMT_CONSTEXPR void clear() { size_ = 0; }
+  void clear() { size_ = 0; }
 
   // Tries resizing the buffer to contain `count` elements. If T is a POD type
   // the new elements may not be initialized.
   FMT_CONSTEXPR void try_resize(size_t count) {
     try_reserve(count);
-    size_ = min_of(count, capacity_);
+    size_ = count <= capacity_ ? count : capacity_;
   }
 
   // Tries increasing the buffer capacity to `new_capacity`. It can increase the
@@ -1782,14 +938,7 @@ template <typename T> class buffer {
   }
 
   /// Appends data to the end of the buffer.
-  template <typename U>
-// Workaround for MSVC2019 to fix error C2893: Failed to specialize function
-// template 'void fmt::v11::detail::buffer<T>::append(const U *,const U *)'.
-#if !FMT_MSC_VERSION || FMT_MSC_VERSION >= 1940
-  FMT_CONSTEXPR20
-#endif
-      void
-      append(const U* begin, const U* end) {
+  template <typename U> void append(const U* begin, const U* end) {
     while (begin != end) {
       auto count = to_unsigned(end - begin);
       try_reserve(size_ + count);
@@ -1813,9 +962,9 @@ template <typename T> class buffer {
 };
 
 struct buffer_traits {
-  constexpr explicit buffer_traits(size_t) {}
-  constexpr auto count() const -> size_t { return 0; }
-  constexpr auto limit(size_t size) const -> size_t { return size; }
+  explicit buffer_traits(size_t) {}
+  auto count() const -> size_t { return 0; }
+  auto limit(size_t size) -> size_t { return size; }
 };
 
 class fixed_buffer_traits {
@@ -1824,12 +973,12 @@ class fixed_buffer_traits {
   size_t limit_;
 
  public:
-  constexpr explicit fixed_buffer_traits(size_t limit) : limit_(limit) {}
-  constexpr auto count() const -> size_t { return count_; }
-  FMT_CONSTEXPR auto limit(size_t size) -> size_t {
+  explicit fixed_buffer_traits(size_t limit) : limit_(limit) {}
+  auto count() const -> size_t { return count_; }
+  auto limit(size_t size) -> size_t {
     size_t n = limit_ > count_ ? limit_ - count_ : 0;
     count_ += size;
-    return min_of(size, n);
+    return size < n ? size : n;
   }
 };
 
@@ -1926,41 +1075,32 @@ template <typename T> class iterator_buffer<T*, T> : public buffer<T> {
   auto out() -> T* { return &*this->end(); }
 };
 
-template <typename Container>
-class container_buffer : public buffer<typename Container::value_type> {
- private:
-  using value_type = typename Container::value_type;
-
-  static FMT_CONSTEXPR void grow(buffer<value_type>& buf, size_t capacity) {
-    auto& self = static_cast<container_buffer&>(buf);
-    self.container.resize(capacity);
-    self.set(&self.container[0], capacity);
-  }
-
- public:
-  Container& container;
-
-  explicit container_buffer(Container& c)
-      : buffer<value_type>(grow, c.size()), container(c) {}
-};
-
 // A buffer that writes to a container with the contiguous storage.
 template <typename OutputIt>
 class iterator_buffer<
     OutputIt,
-    enable_if_t<is_back_insert_iterator<OutputIt>::value &&
+    enable_if_t<detail::is_back_insert_iterator<OutputIt>::value &&
                     is_contiguous<typename OutputIt::container_type>::value,
                 typename OutputIt::container_type::value_type>>
-    : public container_buffer<typename OutputIt::container_type> {
+    : public buffer<typename OutputIt::container_type::value_type> {
  private:
-  using base = container_buffer<typename OutputIt::container_type>;
+  using container_type = typename OutputIt::container_type;
+  using value_type = typename container_type::value_type;
+  container_type& container_;
+
+  static FMT_CONSTEXPR void grow(buffer<value_type>& buf, size_t capacity) {
+    auto& self = static_cast<iterator_buffer&>(buf);
+    self.container_.resize(capacity);
+    self.set(&self.container_[0], capacity);
+  }
 
  public:
-  explicit iterator_buffer(typename OutputIt::container_type& c) : base(c) {}
+  explicit iterator_buffer(container_type& c)
+      : buffer<value_type>(grow, c.size()), container_(c) {}
   explicit iterator_buffer(OutputIt out, size_t = 0)
-      : base(get_container(out)) {}
+      : iterator_buffer(get_container(out)) {}
 
-  auto out() -> OutputIt { return OutputIt(this->container); }
+  auto out() -> OutputIt { return back_inserter(container_); }
 };
 
 // A buffer that counts the number of code units written discarding the output.
@@ -1977,47 +1117,110 @@ template <typename T = char> class counting_buffer : public buffer<T> {
   }
 
  public:
-  FMT_CONSTEXPR counting_buffer() : buffer<T>(grow, data_, 0, buffer_size) {}
+  counting_buffer() : buffer<T>(grow, data_, 0, buffer_size) {}
 
-  constexpr auto count() const noexcept -> size_t {
-    return count_ + this->size();
+  auto count() -> size_t { return count_ + this->size(); }
+};
+}  // namespace detail
+
+template <typename Char>
+FMT_CONSTEXPR void basic_format_parse_context<Char>::do_check_arg_id(int id) {
+  // Argument id is only checked at compile-time during parsing because
+  // formatting has its own validation.
+  if (detail::is_constant_evaluated() &&
+      (!FMT_GCC_VERSION || FMT_GCC_VERSION >= 1200)) {
+    using context = detail::compile_parse_context<Char>;
+    if (id >= static_cast<context*>(this)->num_args())
+      report_error("argument not found");
   }
+}
+
+template <typename Char>
+FMT_CONSTEXPR void basic_format_parse_context<Char>::check_dynamic_spec(
+    int arg_id) {
+  if (detail::is_constant_evaluated() &&
+      (!FMT_GCC_VERSION || FMT_GCC_VERSION >= 1200)) {
+    using context = detail::compile_parse_context<Char>;
+    static_cast<context*>(this)->check_dynamic_spec(arg_id);
+  }
+}
+
+FMT_EXPORT template <typename Context> class basic_format_arg;
+FMT_EXPORT template <typename Context> class basic_format_args;
+FMT_EXPORT template <typename Context> class dynamic_format_arg_store;
+
+// A formatter for objects of type T.
+FMT_EXPORT
+template <typename T, typename Char = char, typename Enable = void>
+struct formatter {
+  // A deleted default constructor indicates a disabled formatter.
+  formatter() = delete;
 };
 
+// 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>>;
+
+// An output iterator that appends to a buffer. It is used instead of
+// back_insert_iterator to reduce symbol sizes and avoid <iterator> dependency.
+template <typename T> class basic_appender {
+ private:
+  detail::buffer<T>* buffer_;
+
+  friend auto get_container(basic_appender app) -> detail::buffer<T>& {
+    return *app.buffer_;
+  }
+
+ public:
+  using iterator_category = int;
+  using value_type = T;
+  using difference_type = ptrdiff_t;
+  using pointer = T*;
+  using reference = T&;
+  using container_type = detail::buffer<T>;
+  FMT_UNCHECKED_ITERATOR(basic_appender);
+
+  FMT_CONSTEXPR basic_appender(detail::buffer<T>& buf) : buffer_(&buf) {}
+
+  auto operator=(T c) -> basic_appender& {
+    buffer_->push_back(c);
+    return *this;
+  }
+  auto operator*() -> basic_appender& { return *this; }
+  auto operator++() -> basic_appender& { return *this; }
+  auto operator++(int) -> basic_appender { return *this; }
+};
+
+using appender = basic_appender<char>;
+
+namespace detail {
 template <typename T>
 struct is_back_insert_iterator<basic_appender<T>> : std::true_type {};
 
-template <typename OutputIt, typename InputIt, typename = void>
-struct has_back_insert_iterator_container_append : std::false_type {};
-template <typename OutputIt, typename InputIt>
-struct has_back_insert_iterator_container_append<
-    OutputIt, InputIt,
-    void_t<decltype(get_container(std::declval<OutputIt>())
-                        .append(std::declval<InputIt>(),
-                                std::declval<InputIt>()))>> : std::true_type {};
+template <typename T, typename Enable = void>
+struct locking : std::true_type {};
+template <typename T>
+struct locking<T, void_t<typename formatter<remove_cvref_t<T>>::nonlocking>>
+    : std::false_type {};
+
+template <typename T = int> FMT_CONSTEXPR inline auto is_locking() -> bool {
+  return locking<T>::value;
+}
+template <typename T1, typename T2, typename... Tail>
+FMT_CONSTEXPR inline auto is_locking() -> bool {
+  return locking<T1>::value || is_locking<T2, Tail...>();
+}
 
 // An optimized version of std::copy with the output value type (T).
 template <typename T, typename InputIt, typename OutputIt,
-          FMT_ENABLE_IF(is_back_insert_iterator<OutputIt>::value&&
-                            has_back_insert_iterator_container_append<
-                                OutputIt, InputIt>::value)>
-FMT_CONSTEXPR20 auto copy(InputIt begin, InputIt end, OutputIt out)
-    -> OutputIt {
+          FMT_ENABLE_IF(is_back_insert_iterator<OutputIt>::value)>
+auto copy(InputIt begin, InputIt end, OutputIt out) -> OutputIt {
   get_container(out).append(begin, end);
   return out;
 }
 
-template <typename T, typename InputIt, typename OutputIt,
-          FMT_ENABLE_IF(is_back_insert_iterator<OutputIt>::value &&
-                        !has_back_insert_iterator_container_append<
-                            OutputIt, InputIt>::value)>
-FMT_CONSTEXPR20 auto copy(InputIt begin, InputIt end, OutputIt out)
-    -> OutputIt {
-  auto& c = get_container(out);
-  c.insert(c.end(), begin, end);
-  return out;
-}
-
 template <typename T, typename InputIt, typename OutputIt,
           FMT_ENABLE_IF(!is_back_insert_iterator<OutputIt>::value)>
 FMT_CONSTEXPR auto copy(InputIt begin, InputIt end, OutputIt out) -> OutputIt {
@@ -2030,6 +1233,22 @@ FMT_CONSTEXPR auto copy(basic_string_view<V> s, OutputIt out) -> OutputIt {
   return copy<T>(s.begin(), s.end(), out);
 }
 
+template <typename Context, typename T>
+constexpr auto has_const_formatter_impl(T*)
+    -> decltype(typename Context::template formatter_type<T>().format(
+                    std::declval<const T&>(), std::declval<Context&>()),
+                true) {
+  return true;
+}
+template <typename Context>
+constexpr auto has_const_formatter_impl(...) -> bool {
+  return false;
+}
+template <typename T, typename Context>
+constexpr auto has_const_formatter() -> bool {
+  return has_const_formatter_impl<Context>(static_cast<T*>(nullptr));
+}
+
 template <typename It, typename Enable = std::true_type>
 struct is_buffer_appender : std::false_type {};
 template <typename It>
@@ -2061,19 +1280,46 @@ auto get_iterator(buffer<T>&, OutputIt out) -> OutputIt {
   return out;
 }
 
-// This type is intentionally undefined, only used for errors.
-template <typename T, typename Char> struct type_is_unformattable_for;
+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> struct is_named_arg : std::false_type {};
+template <typename T> struct is_statically_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 auto count() -> size_t { return B ? 1 : 0; }
+template <bool B1, bool B2, bool... Tail> constexpr auto count() -> size_t {
+  return (B1 ? 1 : 0) + count<B2, Tail...>();
+}
+
+template <typename... Args> constexpr auto count_named_args() -> size_t {
+  return count<is_named_arg<Args>::value...>();
+}
+
+template <typename... Args>
+constexpr auto count_statically_named_args() -> size_t {
+  return count<is_statically_named_arg<Args>::value...>();
+}
+
+struct unformattable {};
+struct unformattable_char : unformattable {};
+struct unformattable_pointer : unformattable {};
 
 template <typename Char> struct string_value {
   const Char* data;
   size_t size;
-  auto str() const -> basic_string_view<Char> { return {data, size}; }
-};
-
-template <typename Context> struct custom_value {
-  using char_type = typename Context::char_type;
-  void* value;
-  void (*format)(void* arg, parse_context<char_type>& parse_ctx, Context& ctx);
 };
 
 template <typename Char> struct named_arg_value {
@@ -2081,13 +1327,11 @@ template <typename Char> struct named_arg_value {
   size_t size;
 };
 
-struct custom_tag {};
-
-#if !FMT_BUILTIN_TYPES
-#  define FMT_BUILTIN , monostate
-#else
-#  define FMT_BUILTIN
-#endif
+template <typename Context> struct custom_value {
+  using parse_context = typename Context::parse_context_type;
+  void* value;
+  void (*format)(void* arg, parse_context& parse_ctx, Context& ctx);
+};
 
 // A formatting argument value.
 template <typename Context> class value {
@@ -2113,132 +1357,223 @@ template <typename Context> class value {
     named_arg_value<char_type> named_args;
   };
 
-  constexpr FMT_INLINE value() : no_value() {}
-  constexpr FMT_INLINE value(signed char x) : int_value(x) {}
-  constexpr FMT_INLINE value(unsigned char x FMT_BUILTIN) : uint_value(x) {}
-  constexpr FMT_INLINE value(signed short x) : int_value(x) {}
-  constexpr FMT_INLINE value(unsigned short x FMT_BUILTIN) : uint_value(x) {}
-  constexpr FMT_INLINE value(int x) : int_value(x) {}
-  constexpr FMT_INLINE value(unsigned x FMT_BUILTIN) : uint_value(x) {}
-  FMT_CONSTEXPR FMT_INLINE value(long x FMT_BUILTIN) : value(long_type(x)) {}
-  FMT_CONSTEXPR FMT_INLINE value(unsigned long x FMT_BUILTIN)
-      : value(ulong_type(x)) {}
-  constexpr FMT_INLINE value(long long x FMT_BUILTIN) : long_long_value(x) {}
-  constexpr FMT_INLINE value(unsigned long long x FMT_BUILTIN)
-      : ulong_long_value(x) {}
-  FMT_INLINE value(int128_opt x FMT_BUILTIN) : int128_value(x) {}
-  FMT_INLINE value(uint128_opt x FMT_BUILTIN) : uint128_value(x) {}
-  constexpr FMT_INLINE value(bool x FMT_BUILTIN) : bool_value(x) {}
-
-  template <int N>
-  constexpr FMT_INLINE value(bitint<N> x FMT_BUILTIN) : long_long_value(x) {
-    static_assert(N <= 64, "unsupported _BitInt");
+  constexpr FMT_ALWAYS_INLINE value() : no_value() {}
+  constexpr FMT_ALWAYS_INLINE value(int val) : int_value(val) {}
+  constexpr FMT_ALWAYS_INLINE value(unsigned val) : uint_value(val) {}
+  constexpr FMT_ALWAYS_INLINE value(long long val) : long_long_value(val) {}
+  constexpr FMT_ALWAYS_INLINE value(unsigned long long val)
+      : ulong_long_value(val) {}
+  FMT_ALWAYS_INLINE value(int128_opt val) : int128_value(val) {}
+  FMT_ALWAYS_INLINE value(uint128_opt val) : uint128_value(val) {}
+  constexpr FMT_ALWAYS_INLINE value(float val) : float_value(val) {}
+  constexpr FMT_ALWAYS_INLINE value(double val) : double_value(val) {}
+  FMT_ALWAYS_INLINE value(long double val) : long_double_value(val) {}
+  constexpr FMT_ALWAYS_INLINE value(bool val) : bool_value(val) {}
+  constexpr FMT_ALWAYS_INLINE value(char_type val) : char_value(val) {}
+  FMT_CONSTEXPR FMT_ALWAYS_INLINE value(const char_type* val) {
+    string.data = val;
+    if (is_constant_evaluated()) string.size = {};
   }
-  template <int N>
-  constexpr FMT_INLINE value(ubitint<N> x FMT_BUILTIN) : ulong_long_value(x) {
-    static_assert(N <= 64, "unsupported _BitInt");
+  FMT_CONSTEXPR FMT_ALWAYS_INLINE value(basic_string_view<char_type> val) {
+    string.data = val.data();
+    string.size = val.size();
   }
-
-  template <typename T, FMT_ENABLE_IF(is_char<T>::value)>
-  constexpr FMT_INLINE value(T x FMT_BUILTIN) : char_value(x) {
-    static_assert(
-        std::is_same<T, char>::value || std::is_same<T, char_type>::value,
-        "mixing character types is disallowed");
-  }
-
-  constexpr FMT_INLINE value(float x FMT_BUILTIN) : float_value(x) {}
-  constexpr FMT_INLINE value(double x FMT_BUILTIN) : double_value(x) {}
-  FMT_INLINE value(long double x FMT_BUILTIN) : long_double_value(x) {}
-
-  FMT_CONSTEXPR FMT_INLINE value(char_type* x FMT_BUILTIN) {
-    string.data = x;
-    if (is_constant_evaluated()) string.size = 0;
-  }
-  FMT_CONSTEXPR FMT_INLINE value(const char_type* x FMT_BUILTIN) {
-    string.data = x;
-    if (is_constant_evaluated()) string.size = 0;
-  }
-  template <typename T, typename C = char_t<T>,
-            FMT_ENABLE_IF(!std::is_pointer<T>::value)>
-  FMT_CONSTEXPR value(const T& x FMT_BUILTIN) {
-    static_assert(std::is_same<C, char_type>::value,
-                  "mixing character types is disallowed");
-    auto sv = to_string_view(x);
-    string.data = sv.data();
-    string.size = sv.size();
-  }
-  FMT_INLINE value(void* x FMT_BUILTIN) : pointer(x) {}
-  FMT_INLINE value(const void* x FMT_BUILTIN) : pointer(x) {}
-  FMT_INLINE value(volatile void* x FMT_BUILTIN)
-      : pointer(const_cast<const void*>(x)) {}
-  FMT_INLINE value(const volatile void* x FMT_BUILTIN)
-      : pointer(const_cast<const void*>(x)) {}
-  FMT_INLINE value(nullptr_t) : pointer(nullptr) {}
-
-  template <typename T, FMT_ENABLE_IF(std::is_pointer<T>::value ||
-                                      std::is_member_pointer<T>::value)>
-  value(const T&) {
-    // Formatting of arbitrary pointers is disallowed. If you want to format a
-    // pointer cast it to `void*` or `const void*`. In particular, this forbids
-    // formatting of `[const] volatile char*` printed as bool by iostreams.
-    static_assert(sizeof(T) == 0,
-                  "formatting of non-void pointers is disallowed");
-  }
-
-  template <typename T, FMT_ENABLE_IF(use_format_as<T>::value)>
-  value(const T& x) : value(format_as(x)) {}
-  template <typename T, FMT_ENABLE_IF(use_format_as_member<T>::value)>
-  value(const T& x) : value(formatter<T>::format_as(x)) {}
-
-  template <typename T, FMT_ENABLE_IF(is_named_arg<T>::value)>
-  value(const T& named_arg) : value(named_arg.value) {}
-
-  template <typename T,
-            FMT_ENABLE_IF(use_formatter<T>::value || !FMT_BUILTIN_TYPES)>
-  FMT_CONSTEXPR20 FMT_INLINE value(T& x) : value(x, custom_tag()) {}
-
+  FMT_ALWAYS_INLINE value(const void* val) : pointer(val) {}
   FMT_ALWAYS_INLINE value(const named_arg_info<char_type>* args, size_t size)
       : named_args{args, size} {}
 
- private:
-  template <typename T, FMT_ENABLE_IF(has_formatter<T, char_type>())>
-  FMT_CONSTEXPR value(T& x, custom_tag) {
+  template <typename T> FMT_CONSTEXPR20 FMT_ALWAYS_INLINE value(T& val) {
     using value_type = remove_const_t<T>;
     // T may overload operator& e.g. std::vector<bool>::reference in libc++.
-    if (!is_constant_evaluated()) {
-      custom.value =
-          const_cast<char*>(&reinterpret_cast<const volatile char&>(x));
-    } else {
-      custom.value = nullptr;
 #if defined(__cpp_if_constexpr)
-      if constexpr (std::is_same<decltype(&x), remove_reference_t<T>*>::value)
-        custom.value = const_cast<value_type*>(&x);
+    if constexpr (std::is_same<decltype(&val), T*>::value)
+      custom.value = const_cast<value_type*>(&val);
 #endif
-    }
-    custom.format = format_custom<value_type, formatter<value_type, char_type>>;
-  }
-
-  template <typename T, FMT_ENABLE_IF(!has_formatter<T, char_type>())>
-  FMT_CONSTEXPR value(const T&, custom_tag) {
-    // Cannot format an argument; to make type T formattable provide a
-    // formatter<T> specialization: https://fmt.dev/latest/api.html#udt.
-    type_is_unformattable_for<T, char_type> _;
+    if (!is_constant_evaluated())
+      custom.value = const_cast<char*>(&reinterpret_cast<const char&>(val));
+    // Get the formatter type through the context to allow different contexts
+    // have different extension points, e.g. `formatter<T>` for `format` and
+    // `printf_formatter<T>` for `printf`.
+    custom.format = format_custom_arg<
+        value_type, typename Context::template formatter_type<value_type>>;
   }
+  value(unformattable);
+  value(unformattable_char);
+  value(unformattable_pointer);
 
+ private:
   // Formats an argument of a custom type, such as a user-defined class.
   template <typename T, typename Formatter>
-  static void format_custom(void* arg, parse_context<char_type>& parse_ctx,
-                            Context& ctx) {
+  static void format_custom_arg(void* arg,
+                                typename Context::parse_context_type& parse_ctx,
+                                Context& ctx) {
     auto f = Formatter();
     parse_ctx.advance_to(f.parse(parse_ctx));
     using qualified_type =
-        conditional_t<has_formatter<const T, char_type>(), const T, T>;
+        conditional_t<has_const_formatter<T, Context>(), const T, T>;
     // format must be const for compatibility with std::format and compilation.
     const auto& cf = f;
     ctx.advance_to(cf.format(*static_cast<qualified_type*>(arg), ctx));
   }
 };
 
+// To minimize the number of types we need to deal with, long is translated
+// either to int or to long long depending on its size.
+enum { long_short = sizeof(long) == sizeof(int) };
+using long_type = conditional_t<long_short, int, long long>;
+using ulong_type = conditional_t<long_short, unsigned, unsigned long long>;
+
+template <typename T> struct format_as_result {
+  template <typename U,
+            FMT_ENABLE_IF(std::is_enum<U>::value || std::is_class<U>::value)>
+  static auto map(U*) -> remove_cvref_t<decltype(format_as(std::declval<U>()))>;
+  static auto map(...) -> void;
+
+  using type = decltype(map(static_cast<T*>(nullptr)));
+};
+template <typename T> using format_as_t = typename format_as_result<T>::type;
+
+template <typename T>
+struct has_format_as
+    : bool_constant<!std::is_same<format_as_t<T>, void>::value> {};
+
+#define FMT_MAP_API FMT_CONSTEXPR FMT_ALWAYS_INLINE
+
+// Maps formatting arguments to core types.
+// arg_mapper reports errors by returning unformattable instead of using
+// static_assert because it's used in the is_formattable trait.
+template <typename Context> struct arg_mapper {
+  using char_type = typename Context::char_type;
+
+  FMT_MAP_API auto map(signed char val) -> int { return val; }
+  FMT_MAP_API auto map(unsigned char val) -> unsigned { return val; }
+  FMT_MAP_API auto map(short val) -> int { return val; }
+  FMT_MAP_API auto map(unsigned short val) -> unsigned { return val; }
+  FMT_MAP_API auto map(int val) -> int { return val; }
+  FMT_MAP_API auto map(unsigned val) -> unsigned { return val; }
+  FMT_MAP_API auto map(long val) -> long_type { return val; }
+  FMT_MAP_API auto map(unsigned long val) -> ulong_type { return val; }
+  FMT_MAP_API auto map(long long val) -> long long { return val; }
+  FMT_MAP_API auto map(unsigned long long val) -> unsigned long long {
+    return val;
+  }
+  FMT_MAP_API auto map(int128_opt val) -> int128_opt { return val; }
+  FMT_MAP_API auto map(uint128_opt val) -> uint128_opt { return val; }
+  FMT_MAP_API auto map(bool val) -> bool { return val; }
+
+  template <typename T, FMT_ENABLE_IF(std::is_same<T, char>::value ||
+                                      std::is_same<T, char_type>::value)>
+  FMT_MAP_API auto map(T val) -> char_type {
+    return val;
+  }
+  template <typename T, enable_if_t<(std::is_same<T, wchar_t>::value ||
+#ifdef __cpp_char8_t
+                                     std::is_same<T, char8_t>::value ||
+#endif
+                                     std::is_same<T, char16_t>::value ||
+                                     std::is_same<T, char32_t>::value) &&
+                                        !std::is_same<T, char_type>::value,
+                                    int> = 0>
+  FMT_MAP_API auto map(T) -> unformattable_char {
+    return {};
+  }
+
+  FMT_MAP_API auto map(float val) -> float { return val; }
+  FMT_MAP_API auto map(double val) -> double { return val; }
+  FMT_MAP_API auto map(long double val) -> long double { return val; }
+
+  FMT_MAP_API auto map(char_type* val) -> const char_type* { return val; }
+  FMT_MAP_API auto map(const char_type* val) -> const char_type* { return val; }
+  template <typename T, typename Char = char_t<T>,
+            FMT_ENABLE_IF(std::is_same<Char, char_type>::value &&
+                          !std::is_pointer<T>::value)>
+  FMT_MAP_API auto map(const T& val) -> basic_string_view<Char> {
+    return to_string_view(val);
+  }
+  template <typename T, typename Char = char_t<T>,
+            FMT_ENABLE_IF(!std::is_same<Char, char_type>::value &&
+                          !std::is_pointer<T>::value)>
+  FMT_MAP_API auto map(const T&) -> unformattable_char {
+    return {};
+  }
+
+  FMT_MAP_API auto map(void* val) -> const void* { return val; }
+  FMT_MAP_API auto map(const void* val) -> const void* { return val; }
+  FMT_MAP_API auto map(volatile void* val) -> const void* {
+    return const_cast<const void*>(val);
+  }
+  FMT_MAP_API auto map(const volatile void* val) -> const void* {
+    return const_cast<const void*>(val);
+  }
+  FMT_MAP_API auto map(std::nullptr_t val) -> const void* { return val; }
+
+  // Use SFINAE instead of a const T* parameter to avoid a conflict with the
+  // array overload.
+  template <
+      typename T,
+      FMT_ENABLE_IF(
+          std::is_pointer<T>::value || std::is_member_pointer<T>::value ||
+          std::is_function<typename std::remove_pointer<T>::type>::value ||
+          (std::is_array<T>::value &&
+           !std::is_convertible<T, const char_type*>::value))>
+  FMT_CONSTEXPR auto map(const T&) -> unformattable_pointer {
+    return {};
+  }
+
+  template <typename T, std::size_t N,
+            FMT_ENABLE_IF(!std::is_same<T, wchar_t>::value)>
+  FMT_MAP_API auto map(const T (&values)[N]) -> const T (&)[N] {
+    return values;
+  }
+
+  // Only map owning types because mapping views can be unsafe.
+  template <typename T, typename U = format_as_t<T>,
+            FMT_ENABLE_IF(std::is_arithmetic<U>::value)>
+  FMT_MAP_API auto map(const T& val) -> decltype(FMT_DECLTYPE_THIS map(U())) {
+    return map(format_as(val));
+  }
+
+  template <typename T, typename U = remove_const_t<T>>
+  struct formattable : bool_constant<has_const_formatter<U, Context>() ||
+                                     (has_formatter<U, Context>::value &&
+                                      !std::is_const<T>::value)> {};
+
+  template <typename T, FMT_ENABLE_IF(formattable<T>::value)>
+  FMT_MAP_API auto do_map(T& val) -> T& {
+    return val;
+  }
+  template <typename T, FMT_ENABLE_IF(!formattable<T>::value)>
+  FMT_MAP_API auto do_map(T&) -> unformattable {
+    return {};
+  }
+
+  // is_fundamental is used to allow formatters for extended FP types.
+  template <typename T, typename U = remove_const_t<T>,
+            FMT_ENABLE_IF(
+                (std::is_class<U>::value || std::is_enum<U>::value ||
+                 std::is_union<U>::value || std::is_fundamental<U>::value) &&
+                !has_to_string_view<U>::value && !is_char<U>::value &&
+                !is_named_arg<U>::value && !std::is_integral<U>::value &&
+                !std::is_arithmetic<format_as_t<U>>::value)>
+  FMT_MAP_API auto map(T& val) -> decltype(FMT_DECLTYPE_THIS do_map(val)) {
+    return do_map(val);
+  }
+
+  template <typename T, FMT_ENABLE_IF(is_named_arg<T>::value)>
+  FMT_MAP_API auto map(const T& named_arg)
+      -> decltype(FMT_DECLTYPE_THIS map(named_arg.value)) {
+    return map(named_arg.value);
+  }
+
+  auto map(...) -> unformattable { return {}; }
+};
+
+// A type constant after applying arg_mapper<Context>.
+template <typename T, typename Context>
+using mapped_type_constant =
+    type_constant<decltype(arg_mapper<Context>().map(std::declval<const T&>())),
+                  typename Context::char_type>;
+
 enum { packed_arg_bits = 4 };
 // Maximum number of arguments with packed types.
 enum { max_packed_args = 62 / packed_arg_bits };
@@ -2252,28 +1587,19 @@ template <> struct is_output_iterator<appender, char> : std::true_type {};
 
 template <typename It, typename T>
 struct is_output_iterator<
-    It, T,
-    void_t<decltype(*std::declval<decay_t<It>&>()++ = std::declval<T>())>>
+    It, T, void_t<decltype(*std::declval<It&>()++ = std::declval<T>())>>
     : std::true_type {};
 
-#ifndef FMT_USE_LOCALE
-#  define FMT_USE_LOCALE (FMT_OPTIMIZE_SIZE <= 1)
-#endif
-
 // A type-erased reference to an std::locale to avoid a heavy <locale> include.
-struct locale_ref {
-#if FMT_USE_LOCALE
+class locale_ref {
  private:
   const void* locale_;  // A type-erased pointer to std::locale.
 
  public:
   constexpr locale_ref() : locale_(nullptr) {}
+  template <typename Locale> explicit locale_ref(const Locale& loc);
 
-  template <typename Locale, FMT_ENABLE_IF(sizeof(Locale::collate) != 0)>
-  locale_ref(const Locale& loc);
-
-  inline explicit operator bool() const noexcept { return locale_ != nullptr; }
-#endif  // FMT_USE_LOCALE
+  explicit operator bool() const noexcept { return locale_ != nullptr; }
 
   template <typename Locale> auto get() const -> Locale;
 };
@@ -2284,157 +1610,131 @@ template <typename> constexpr auto encode_types() -> unsigned long long {
 
 template <typename Context, typename Arg, typename... Args>
 constexpr auto encode_types() -> unsigned long long {
-  return static_cast<unsigned>(stored_type_constant<Arg, Context>::value) |
+  return static_cast<unsigned>(mapped_type_constant<Arg, Context>::value) |
          (encode_types<Context, Args...>() << packed_arg_bits);
 }
 
 template <typename Context, typename... T, size_t NUM_ARGS = sizeof...(T)>
-constexpr auto make_descriptor() -> unsigned long long {
+constexpr unsigned long long make_descriptor() {
   return NUM_ARGS <= max_packed_args ? encode_types<Context, T...>()
                                      : is_unpacked_bit | NUM_ARGS;
 }
 
-template <typename Context, int NUM_ARGS>
+// This type is intentionally undefined, only used for errors.
+template <typename T, typename Char>
+#if FMT_CLANG_VERSION && FMT_CLANG_VERSION <= 1500
+// https://github.com/fmtlib/fmt/issues/3796
+struct type_is_unformattable_for {
+};
+#else
+struct type_is_unformattable_for;
+#endif
+
+template <bool PACKED, typename Context, typename T, FMT_ENABLE_IF(PACKED)>
+FMT_CONSTEXPR auto make_arg(T& val) -> value<Context> {
+  using arg_type = remove_cvref_t<decltype(arg_mapper<Context>().map(val))>;
+
+  // Use enum instead of constexpr because the latter may generate code.
+  enum {
+    formattable_char = !std::is_same<arg_type, unformattable_char>::value
+  };
+  static_assert(formattable_char, "Mixing character types is disallowed.");
+
+  // Formatting of arbitrary pointers is disallowed. If you want to format a
+  // pointer cast it to `void*` or `const void*`. In particular, this forbids
+  // formatting of `[const] volatile char*` printed as bool by iostreams.
+  enum {
+    formattable_pointer = !std::is_same<arg_type, unformattable_pointer>::value
+  };
+  static_assert(formattable_pointer,
+                "Formatting of non-void pointers is disallowed.");
+
+  enum { formattable = !std::is_same<arg_type, unformattable>::value };
+#if defined(__cpp_if_constexpr)
+  if constexpr (!formattable)
+    type_is_unformattable_for<T, typename Context::char_type> _;
+#endif
+  static_assert(
+      formattable,
+      "Cannot format an argument. To make type T formattable provide a "
+      "formatter<T> specialization: https://fmt.dev/latest/api.html#udt");
+  return {arg_mapper<Context>().map(val)};
+}
+
+template <typename Context, typename T>
+FMT_CONSTEXPR auto make_arg(T& val) -> basic_format_arg<Context> {
+  auto arg = basic_format_arg<Context>();
+  arg.type_ = mapped_type_constant<T, Context>::value;
+  arg.value_ = make_arg<true, Context>(val);
+  return arg;
+}
+
+template <bool PACKED, typename Context, typename T, FMT_ENABLE_IF(!PACKED)>
+FMT_CONSTEXPR inline auto make_arg(T& val) -> basic_format_arg<Context> {
+  return make_arg<Context>(val);
+}
+
+template <typename Context, size_t NUM_ARGS>
 using arg_t = conditional_t<NUM_ARGS <= max_packed_args, value<Context>,
                             basic_format_arg<Context>>;
 
-template <typename Context, int NUM_ARGS, int NUM_NAMED_ARGS,
+template <typename Char, typename T, FMT_ENABLE_IF(!is_named_arg<T>::value)>
+void init_named_arg(named_arg_info<Char>*, int& arg_index, int&, const T&) {
+  ++arg_index;
+}
+template <typename Char, typename T, FMT_ENABLE_IF(is_named_arg<T>::value)>
+void init_named_arg(named_arg_info<Char>* named_args, int& arg_index,
+                    int& named_arg_index, const T& arg) {
+  named_args[named_arg_index++] = {arg.name, arg_index++};
+}
+
+// An array of references to arguments. It can be implicitly converted to
+// `fmt::basic_format_args` for passing into type-erased formatting functions
+// such as `fmt::vformat`.
+template <typename Context, size_t NUM_ARGS, size_t NUM_NAMED_ARGS,
           unsigned long long DESC>
-struct named_arg_store {
+struct format_arg_store {
   // args_[0].named_args points to named_args to avoid bloating format_args.
-  arg_t<Context, NUM_ARGS> args[1 + NUM_ARGS];
+  // +1 to workaround a bug in gcc 7.5 that causes duplicated-branches warning.
+  static constexpr size_t ARGS_ARR_SIZE = 1 + (NUM_ARGS != 0 ? NUM_ARGS : +1);
+
+  arg_t<Context, NUM_ARGS> args[ARGS_ARR_SIZE];
   named_arg_info<typename Context::char_type> named_args[NUM_NAMED_ARGS];
 
   template <typename... T>
-  FMT_CONSTEXPR FMT_ALWAYS_INLINE named_arg_store(T&... values)
-      : args{{named_args, NUM_NAMED_ARGS}, values...} {
+  FMT_MAP_API format_arg_store(T&... values)
+      : args{{named_args, NUM_NAMED_ARGS},
+             make_arg<NUM_ARGS <= max_packed_args, Context>(values)...} {
+    using dummy = int[];
     int arg_index = 0, named_arg_index = 0;
-    FMT_APPLY_VARIADIC(
-        init_named_arg(named_args, arg_index, named_arg_index, values));
+    (void)dummy{
+        0,
+        (init_named_arg(named_args, arg_index, named_arg_index, values), 0)...};
   }
 
-  named_arg_store(named_arg_store&& rhs) {
+  format_arg_store(format_arg_store&& rhs) {
     args[0] = {named_args, NUM_NAMED_ARGS};
-    for (size_t i = 1; i < sizeof(args) / sizeof(*args); ++i)
-      args[i] = rhs.args[i];
+    for (size_t i = 1; i < ARGS_ARR_SIZE; ++i) args[i] = rhs.args[i];
     for (size_t i = 0; i < NUM_NAMED_ARGS; ++i)
       named_args[i] = rhs.named_args[i];
   }
 
-  named_arg_store(const named_arg_store& rhs) = delete;
-  named_arg_store& operator=(const named_arg_store& rhs) = delete;
-  named_arg_store& operator=(named_arg_store&& rhs) = delete;
-  operator const arg_t<Context, NUM_ARGS>*() const { return args + 1; }
+  format_arg_store(const format_arg_store& rhs) = delete;
+  format_arg_store& operator=(const format_arg_store& rhs) = delete;
+  format_arg_store& operator=(format_arg_store&& rhs) = delete;
 };
 
-// An array of references to arguments. It can be implicitly converted to
-// `basic_format_args` for passing into type-erased formatting functions
-// such as `vformat`. It is a plain struct to reduce binary size in debug mode.
-template <typename Context, int NUM_ARGS, int NUM_NAMED_ARGS,
-          unsigned long long DESC>
-struct format_arg_store {
+// A specialization of format_arg_store without named arguments.
+// It is a plain struct to reduce binary size in debug mode.
+template <typename Context, size_t NUM_ARGS, unsigned long long DESC>
+struct format_arg_store<Context, NUM_ARGS, 0, DESC> {
   // +1 to workaround a bug in gcc 7.5 that causes duplicated-branches warning.
-  using type =
-      conditional_t<NUM_NAMED_ARGS == 0,
-                    arg_t<Context, NUM_ARGS>[max_of(1, NUM_ARGS)],
-                    named_arg_store<Context, NUM_ARGS, NUM_NAMED_ARGS, DESC>>;
-  type args;
+  arg_t<Context, NUM_ARGS> args[NUM_ARGS != 0 ? NUM_ARGS : +1];
 };
 
-// TYPE can be different from type_constant<T>, e.g. for __float128.
-template <typename T, typename Char, type TYPE> struct native_formatter {
- private:
-  dynamic_format_specs<Char> specs_;
-
- public:
-  using nonlocking = void;
-
-  FMT_CONSTEXPR auto parse(parse_context<Char>& ctx) -> const Char* {
-    if (ctx.begin() == ctx.end() || *ctx.begin() == '}') return ctx.begin();
-    auto end = parse_format_specs(ctx.begin(), ctx.end(), specs_, ctx, TYPE);
-    if (const_check(TYPE == type::char_type)) check_char_specs(specs_);
-    return end;
-  }
-
-  template <type U = TYPE,
-            FMT_ENABLE_IF(U == type::string_type || U == type::cstring_type ||
-                          U == type::char_type)>
-  FMT_CONSTEXPR void set_debug_format(bool set = true) {
-    specs_.set_type(set ? presentation_type::debug : presentation_type::none);
-  }
-
-  FMT_PRAGMA_CLANG(diagnostic ignored "-Wundefined-inline")
-  template <typename FormatContext>
-  FMT_CONSTEXPR auto format(const T& val, FormatContext& ctx) const
-      -> decltype(ctx.out());
-};
-
-template <typename T, typename Enable = void>
-struct locking
-    : bool_constant<mapped_type_constant<T>::value == type::custom_type> {};
-template <typename T>
-struct locking<T, void_t<typename formatter<remove_cvref_t<T>>::nonlocking>>
-    : std::false_type {};
-
-template <typename T = int> FMT_CONSTEXPR inline auto is_locking() -> bool {
-  return locking<T>::value;
-}
-template <typename T1, typename T2, typename... Tail>
-FMT_CONSTEXPR inline auto is_locking() -> bool {
-  return locking<T1>::value || is_locking<T2, Tail...>();
-}
-
-FMT_API void vformat_to(buffer<char>& buf, string_view fmt, format_args args,
-                        locale_ref loc = {});
-
-#if FMT_WIN32
-FMT_API void vprint_mojibake(FILE*, string_view, format_args, bool);
-#else  // format_args is passed by reference since it is defined later.
-inline void vprint_mojibake(FILE*, string_view, const format_args&, bool) {}
-#endif
 }  // namespace detail
-
-// The main public API.
-
-template <typename Char>
-FMT_CONSTEXPR void parse_context<Char>::do_check_arg_id(int arg_id) {
-  // Argument id is only checked at compile time during parsing because
-  // formatting has its own validation.
-  if (detail::is_constant_evaluated() && use_constexpr_cast) {
-    auto ctx = static_cast<detail::compile_parse_context<Char>*>(this);
-    if (arg_id >= ctx->num_args()) report_error("argument not found");
-  }
-}
-
-template <typename Char>
-FMT_CONSTEXPR void parse_context<Char>::check_dynamic_spec(int arg_id) {
-  using detail::compile_parse_context;
-  if (detail::is_constant_evaluated() && use_constexpr_cast)
-    static_cast<compile_parse_context<Char>*>(this)->check_dynamic_spec(arg_id);
-}
-
 FMT_BEGIN_EXPORT
 
-// An output iterator that appends to a buffer. It is used instead of
-// back_insert_iterator to reduce symbol sizes and avoid <iterator> dependency.
-template <typename T> class basic_appender {
- protected:
-  detail::buffer<T>* container;
-
- public:
-  using container_type = detail::buffer<T>;
-
-  FMT_CONSTEXPR basic_appender(detail::buffer<T>& buf) : container(&buf) {}
-
-  FMT_CONSTEXPR20 auto operator=(T c) -> basic_appender& {
-    container->push_back(c);
-    return *this;
-  }
-  FMT_CONSTEXPR20 auto operator*() -> basic_appender& { return *this; }
-  FMT_CONSTEXPR20 auto operator++() -> basic_appender& { return *this; }
-  FMT_CONSTEXPR20 auto operator++(int) -> basic_appender { return *this; }
-};
-
 // A formatting argument. Context is a template parameter for the compiled API
 // where output can be unbuffered.
 template <typename Context> class basic_format_arg {
@@ -2442,35 +1742,48 @@ template <typename Context> class basic_format_arg {
   detail::value<Context> value_;
   detail::type type_;
 
+  template <typename ContextType, typename T>
+  friend FMT_CONSTEXPR auto detail::make_arg(T& value)
+      -> basic_format_arg<ContextType>;
+
   friend class basic_format_args<Context>;
+  friend class dynamic_format_arg_store<Context>;
 
   using char_type = typename Context::char_type;
 
+  template <typename, size_t, size_t, unsigned long long>
+  friend struct detail::format_arg_store;
+
+  basic_format_arg(const detail::named_arg_info<char_type>* args, size_t size)
+      : value_(args, size) {}
+
  public:
   class handle {
-   private:
-    detail::custom_value<Context> custom_;
-
    public:
     explicit handle(detail::custom_value<Context> custom) : custom_(custom) {}
 
-    void format(parse_context<char_type>& parse_ctx, Context& ctx) const {
+    void format(typename Context::parse_context_type& parse_ctx,
+                Context& ctx) const {
       custom_.format(custom_.value, parse_ctx, ctx);
     }
+
+   private:
+    detail::custom_value<Context> custom_;
   };
 
   constexpr basic_format_arg() : type_(detail::type::none_type) {}
-  basic_format_arg(const detail::named_arg_info<char_type>* args, size_t size)
-      : value_(args, size) {}
-  template <typename T>
-  basic_format_arg(T&& val)
-      : value_(val), type_(detail::stored_type_constant<T, Context>::value) {}
 
   constexpr explicit operator bool() const noexcept {
     return type_ != detail::type::none_type;
   }
+
   auto type() const -> detail::type { return type_; }
 
+  auto is_integral() const -> bool { return detail::is_integral_type(type_); }
+  auto is_arithmetic() const -> bool {
+    return detail::is_arithmetic_type(type_);
+  }
+
   /**
    * Visits an argument dispatching to the appropriate visit method based on
    * the argument type. For example, if the argument type is `double` then
@@ -2478,31 +1791,47 @@ template <typename Context> class basic_format_arg {
    */
   template <typename Visitor>
   FMT_CONSTEXPR FMT_INLINE auto visit(Visitor&& vis) const -> decltype(vis(0)) {
-    using detail::map;
     switch (type_) {
-    case detail::type::none_type:        break;
-    case detail::type::int_type:         return vis(value_.int_value);
-    case detail::type::uint_type:        return vis(value_.uint_value);
-    case detail::type::long_long_type:   return vis(value_.long_long_value);
-    case detail::type::ulong_long_type:  return vis(value_.ulong_long_value);
-    case detail::type::int128_type:      return vis(map(value_.int128_value));
-    case detail::type::uint128_type:     return vis(map(value_.uint128_value));
-    case detail::type::bool_type:        return vis(value_.bool_value);
-    case detail::type::char_type:        return vis(value_.char_value);
-    case detail::type::float_type:       return vis(value_.float_value);
-    case detail::type::double_type:      return vis(value_.double_value);
-    case detail::type::long_double_type: return vis(value_.long_double_value);
-    case detail::type::cstring_type:     return vis(value_.string.data);
-    case detail::type::string_type:      return vis(value_.string.str());
-    case detail::type::pointer_type:     return vis(value_.pointer);
-    case detail::type::custom_type:      return vis(handle(value_.custom));
+    case detail::type::none_type:
+      break;
+    case detail::type::int_type:
+      return vis(value_.int_value);
+    case detail::type::uint_type:
+      return vis(value_.uint_value);
+    case detail::type::long_long_type:
+      return vis(value_.long_long_value);
+    case detail::type::ulong_long_type:
+      return vis(value_.ulong_long_value);
+    case detail::type::int128_type:
+      return vis(detail::convert_for_visit(value_.int128_value));
+    case detail::type::uint128_type:
+      return vis(detail::convert_for_visit(value_.uint128_value));
+    case detail::type::bool_type:
+      return vis(value_.bool_value);
+    case detail::type::char_type:
+      return vis(value_.char_value);
+    case detail::type::float_type:
+      return vis(value_.float_value);
+    case detail::type::double_type:
+      return vis(value_.double_value);
+    case detail::type::long_double_type:
+      return vis(value_.long_double_value);
+    case detail::type::cstring_type:
+      return vis(value_.string.data);
+    case detail::type::string_type:
+      using sv = basic_string_view<typename Context::char_type>;
+      return vis(sv(value_.string.data, value_.string.size));
+    case detail::type::pointer_type:
+      return vis(value_.pointer);
+    case detail::type::custom_type:
+      return vis(typename basic_format_arg<Context>::handle(value_.custom));
     }
     return vis(monostate());
   }
 
   auto format_custom(const char_type* parse_begin,
-                     parse_context<char_type>& parse_ctx, Context& ctx)
-      -> bool {
+                     typename Context::parse_context_type& parse_ctx,
+                     Context& ctx) -> bool {
     if (type_ != detail::type::custom_type) return false;
     parse_ctx.advance_to(parse_begin);
     value_.custom.format(value_.custom.value, parse_ctx, ctx);
@@ -2510,6 +1839,12 @@ template <typename Context> class basic_format_arg {
   }
 };
 
+template <typename Visitor, typename Context>
+FMT_DEPRECATED FMT_CONSTEXPR auto visit_format_arg(
+    Visitor&& vis, const basic_format_arg<Context>& arg) -> decltype(vis(0)) {
+  return arg.visit(static_cast<Visitor&&>(vis));
+}
+
 /**
  * A view of a collection of formatting arguments. To avoid lifetime issues it
  * should only be used as a parameter type in type-erased functions such as
@@ -2519,6 +1854,10 @@ template <typename Context> class basic_format_arg {
  *     fmt::format_args args = fmt::make_format_args();  // Dangling reference
  */
 template <typename Context> class basic_format_args {
+ public:
+  using size_type = int;
+  using format_arg = basic_format_arg<Context>;
+
  private:
   // A descriptor that contains information about formatting arguments.
   // If the number of arguments is less or equal to max_packed_args then
@@ -2532,7 +1871,7 @@ template <typename Context> class basic_format_args {
     // 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 detail::value<Context>* values_;
-    const basic_format_arg<Context>* args_;
+    const format_arg* args_;
   };
 
   constexpr auto is_packed() const -> bool {
@@ -2544,50 +1883,48 @@ template <typename Context> class basic_format_args {
 
   FMT_CONSTEXPR auto type(int index) const -> detail::type {
     int shift = index * detail::packed_arg_bits;
-    unsigned mask = (1 << detail::packed_arg_bits) - 1;
+    unsigned int mask = (1 << detail::packed_arg_bits) - 1;
     return static_cast<detail::type>((desc_ >> shift) & mask);
   }
 
-  template <int NUM_ARGS, int NUM_NAMED_ARGS, unsigned long long DESC>
-  using store =
-      detail::format_arg_store<Context, NUM_ARGS, NUM_NAMED_ARGS, DESC>;
-
  public:
-  using format_arg = basic_format_arg<Context>;
-
   constexpr basic_format_args() : desc_(0), args_(nullptr) {}
 
   /// Constructs a `basic_format_args` object from `format_arg_store`.
-  template <int NUM_ARGS, int NUM_NAMED_ARGS, unsigned long long DESC,
+  template <size_t NUM_ARGS, size_t NUM_NAMED_ARGS, unsigned long long DESC,
             FMT_ENABLE_IF(NUM_ARGS <= detail::max_packed_args)>
   constexpr FMT_ALWAYS_INLINE basic_format_args(
-      const store<NUM_ARGS, NUM_NAMED_ARGS, DESC>& s)
-      : desc_(DESC | (NUM_NAMED_ARGS != 0 ? +detail::has_named_args_bit : 0)),
-        values_(s.args) {}
+      const detail::format_arg_store<Context, NUM_ARGS, NUM_NAMED_ARGS, DESC>&
+          store)
+      : desc_(DESC), values_(store.args + (NUM_NAMED_ARGS != 0 ? 1 : 0)) {}
 
-  template <int NUM_ARGS, int NUM_NAMED_ARGS, unsigned long long DESC,
+  template <size_t NUM_ARGS, size_t NUM_NAMED_ARGS, unsigned long long DESC,
             FMT_ENABLE_IF(NUM_ARGS > detail::max_packed_args)>
-  constexpr basic_format_args(const store<NUM_ARGS, NUM_NAMED_ARGS, DESC>& s)
-      : desc_(DESC | (NUM_NAMED_ARGS != 0 ? +detail::has_named_args_bit : 0)),
-        args_(s.args) {}
+  constexpr basic_format_args(
+      const detail::format_arg_store<Context, NUM_ARGS, NUM_NAMED_ARGS, DESC>&
+          store)
+      : desc_(DESC), args_(store.args + (NUM_NAMED_ARGS != 0 ? 1 : 0)) {}
+
+  /// Constructs a `basic_format_args` object from `dynamic_format_arg_store`.
+  constexpr basic_format_args(const dynamic_format_arg_store<Context>& store)
+      : desc_(store.get_types()), args_(store.data()) {}
 
   /// Constructs a `basic_format_args` object from a dynamic list of arguments.
-  constexpr basic_format_args(const format_arg* args, int count,
-                              bool has_named = false)
-      : desc_(detail::is_unpacked_bit | detail::to_unsigned(count) |
-              (has_named ? +detail::has_named_args_bit : 0)),
+  constexpr basic_format_args(const format_arg* args, int count)
+      : desc_(detail::is_unpacked_bit | detail::to_unsigned(count)),
         args_(args) {}
 
   /// Returns the argument with the specified id.
   FMT_CONSTEXPR auto get(int id) const -> format_arg {
-    auto arg = format_arg();
+    format_arg arg;
     if (!is_packed()) {
       if (id < max_size()) arg = args_[id];
       return arg;
     }
     if (static_cast<unsigned>(id) >= detail::max_packed_args) return arg;
     arg.type_ = type(id);
-    if (arg.type_ != detail::type::none_type) arg.value_ = values_[id];
+    if (arg.type_ == detail::type::none_type) return arg;
+    arg.value_ = values_[id];
     return arg;
   }
 
@@ -2616,10 +1953,11 @@ template <typename Context> class basic_format_args {
 };
 
 // A formatting context.
-class context : private detail::locale_ref {
+class context {
  private:
   appender out_;
-  format_args args_;
+  basic_format_args<context> args_;
+  detail::locale_ref loc_;
 
  public:
   /// The character type for the output.
@@ -2627,121 +1965,900 @@ class context : private detail::locale_ref {
 
   using iterator = appender;
   using format_arg = basic_format_arg<context>;
-  using parse_context_type FMT_DEPRECATED = parse_context<>;
-  template <typename T> using formatter_type FMT_DEPRECATED = formatter<T>;
-  enum { builtin_types = FMT_BUILTIN_TYPES };
+  using parse_context_type = basic_format_parse_context<char>;
+  template <typename T> using formatter_type = formatter<T, char>;
 
-  /// Constructs a `context` object. References to the arguments are stored
-  /// in the object so make sure they have appropriate lifetimes.
-  FMT_CONSTEXPR context(iterator out, format_args args,
+  /// Constructs a `basic_format_context` object. References to the arguments
+  /// are stored in the object so make sure they have appropriate lifetimes.
+  FMT_CONSTEXPR context(iterator out, basic_format_args<context> ctx_args,
                         detail::locale_ref loc = {})
-      : locale_ref(loc), out_(out), args_(args) {}
+      : out_(out), args_(ctx_args), loc_(loc) {}
   context(context&&) = default;
   context(const context&) = delete;
   void operator=(const context&) = delete;
 
   FMT_CONSTEXPR auto arg(int id) const -> format_arg { return args_.get(id); }
-  inline auto arg(string_view name) const -> format_arg {
-    return args_.get(name);
-  }
-  FMT_CONSTEXPR auto arg_id(string_view name) const -> int {
+  auto arg(string_view name) -> format_arg { return args_.get(name); }
+  FMT_CONSTEXPR auto arg_id(string_view name) -> int {
     return args_.get_id(name);
   }
+  auto args() const -> const basic_format_args<context>& { return args_; }
 
   // Returns an iterator to the beginning of the output range.
-  FMT_CONSTEXPR auto out() const -> iterator { return out_; }
+  FMT_CONSTEXPR auto out() -> iterator { return out_; }
 
   // Advances the begin iterator to `it`.
-  FMT_CONSTEXPR void advance_to(iterator) {}
+  void advance_to(iterator) {}
 
-  FMT_CONSTEXPR auto locale() const -> detail::locale_ref { return *this; }
+  FMT_CONSTEXPR auto locale() -> detail::locale_ref { return loc_; }
 };
 
-template <typename Char = char> struct runtime_format_string {
-  basic_string_view<Char> str;
-};
+template <typename OutputIt, typename Char> class generic_context;
 
-/**
- * Creates a runtime format string.
- *
- * **Example**:
- *
- *     // Check format string at runtime instead of compile-time.
- *     fmt::print(fmt::runtime("{:d}"), "I am not a number");
- */
-inline auto runtime(string_view s) -> runtime_format_string<> { return {{s}}; }
+// Longer aliases for C++20 compatibility.
+template <typename OutputIt, typename Char>
+using basic_format_context =
+    conditional_t<std::is_same<OutputIt, appender>::value, context,
+                  generic_context<OutputIt, Char>>;
+using format_context = context;
 
-/// A compile-time format string.
-template <typename... T> struct fstring {
- private:
-  static constexpr int num_static_named_args =
-      detail::count_static_named_args<T...>();
-
-  using checker = detail::format_string_checker<
-      char, static_cast<int>(sizeof...(T)), num_static_named_args,
-      num_static_named_args != detail::count_named_args<T...>()>;
-
-  using arg_pack = detail::arg_pack<T...>;
-
- public:
-  string_view str;
-  using t = fstring;
-
-  // Reports a compile-time error if S is not a valid format string for T.
-  template <size_t N>
-  FMT_CONSTEVAL FMT_ALWAYS_INLINE fstring(const char (&s)[N]) : str(s, N - 1) {
-    using namespace detail;
-    static_assert(count<(std::is_base_of<view, remove_reference_t<T>>::value &&
-                         std::is_reference<T>::value)...>() == 0,
-                  "passing views as lvalues is disallowed");
-    if (FMT_USE_CONSTEVAL) parse_format_string<char>(s, checker(s, arg_pack()));
-#ifdef FMT_ENFORCE_COMPILE_STRING
-    static_assert(
-        FMT_USE_CONSTEVAL && sizeof(s) != 0,
-        "FMT_ENFORCE_COMPILE_STRING requires format strings to use FMT_STRING");
-#endif
-  }
-  template <typename S,
-            FMT_ENABLE_IF(std::is_convertible<const S&, string_view>::value)>
-  FMT_CONSTEVAL FMT_ALWAYS_INLINE fstring(const S& s) : str(s) {
-    auto sv = string_view(str);
-    if (FMT_USE_CONSTEVAL)
-      detail::parse_format_string<char>(sv, checker(sv, arg_pack()));
-#ifdef FMT_ENFORCE_COMPILE_STRING
-    static_assert(
-        FMT_USE_CONSTEVAL && sizeof(s) != 0,
-        "FMT_ENFORCE_COMPILE_STRING requires format strings to use FMT_STRING");
-#endif
-  }
-  template <typename S,
-            FMT_ENABLE_IF(std::is_base_of<detail::compile_string, S>::value&&
-                              std::is_same<typename S::char_type, char>::value)>
-  FMT_ALWAYS_INLINE fstring(const S&) : str(S()) {
-    FMT_CONSTEXPR auto sv = string_view(S());
-    FMT_CONSTEXPR int ignore =
-        (parse_format_string(sv, checker(sv, arg_pack())), 0);
-    detail::ignore_unused(ignore);
-  }
-  fstring(runtime_format_string<> fmt) : str(fmt.str) {}
-
-  // Returning by reference generates better code in debug mode.
-  FMT_ALWAYS_INLINE operator const string_view&() const { return str; }
-  auto get() const -> string_view { return str; }
-};
-
-template <typename... T> using format_string = typename fstring<T...>::t;
+template <typename Char>
+using buffered_context = basic_format_context<basic_appender<Char>, Char>;
 
 template <typename T, typename Char = char>
-using is_formattable = bool_constant<!std::is_same<
-    detail::mapped_t<conditional_t<std::is_void<T>::value, int*, T>, Char>,
-    void>::value>;
-#ifdef __cpp_concepts
+using is_formattable = bool_constant<!std::is_base_of<
+    detail::unformattable, decltype(detail::arg_mapper<buffered_context<Char>>()
+                                        .map(std::declval<T&>()))>::value>;
+
+#if FMT_USE_CONCEPTS
 template <typename T, typename Char = char>
 concept formattable = is_formattable<remove_reference_t<T>, Char>::value;
 #endif
 
-template <typename T, typename Char>
-using has_formatter FMT_DEPRECATED = std::is_constructible<formatter<T, Char>>;
+/**
+ * Constructs an object that stores references to arguments and can be
+ * implicitly converted to `format_args`. `Context` can be omitted in which case
+ * it defaults to `format_context`. See `arg` for lifetime considerations.
+ */
+// Take arguments by lvalue references to avoid some lifetime issues, e.g.
+//   auto args = make_format_args(std::string());
+template <typename Context = format_context, typename... T,
+          size_t NUM_ARGS = sizeof...(T),
+          size_t NUM_NAMED_ARGS = detail::count_named_args<T...>(),
+          unsigned long long DESC = detail::make_descriptor<Context, T...>(),
+          FMT_ENABLE_IF(NUM_NAMED_ARGS == 0)>
+constexpr FMT_ALWAYS_INLINE auto make_format_args(T&... args)
+    -> detail::format_arg_store<Context, NUM_ARGS, 0, DESC> {
+  return {{detail::make_arg<NUM_ARGS <= detail::max_packed_args, Context>(
+      args)...}};
+}
+
+#ifndef FMT_DOC
+template <typename Context = format_context, typename... T,
+          size_t NUM_NAMED_ARGS = detail::count_named_args<T...>(),
+          unsigned long long DESC =
+              detail::make_descriptor<Context, T...>() |
+              static_cast<unsigned long long>(detail::has_named_args_bit),
+          FMT_ENABLE_IF(NUM_NAMED_ARGS != 0)>
+constexpr auto make_format_args(T&... args)
+    -> detail::format_arg_store<Context, sizeof...(T), NUM_NAMED_ARGS, DESC> {
+  return {args...};
+}
+#endif
+
+/**
+ * Returns a named argument to be used in a formatting function.
+ * It should only be used in a call to a formatting function or
+ * `dynamic_format_arg_store::push_back`.
+ *
+ * **Example**:
+ *
+ *     fmt::print("The answer is {answer}.", fmt::arg("answer", 42));
+ */
+template <typename Char, typename T>
+inline auto arg(const Char* name, const T& arg) -> detail::named_arg<Char, T> {
+  static_assert(!detail::is_named_arg<T>(), "nested named arguments");
+  return {name, arg};
+}
+FMT_END_EXPORT
+
+/// An alias for `basic_format_args<format_context>`.
+// A separate type would result in shorter symbols but break ABI compatibility
+// between clang and gcc on ARM (#1919).
+FMT_EXPORT using format_args = basic_format_args<format_context>;
+
+// We cannot use enum classes as bit fields because of a gcc bug, so we put them
+// in namespaces instead (https://gcc.gnu.org/bugzilla/show_bug.cgi?id=61414).
+// Additionally, if an underlying type is specified, older gcc incorrectly warns
+// that the type is too small. Both bugs are fixed in gcc 9.3.
+#if FMT_GCC_VERSION && FMT_GCC_VERSION < 903
+#  define FMT_ENUM_UNDERLYING_TYPE(type)
+#else
+#  define FMT_ENUM_UNDERLYING_TYPE(type) : type
+#endif
+namespace align {
+enum type FMT_ENUM_UNDERLYING_TYPE(unsigned char){none, left, right, center,
+                                                  numeric};
+}
+using align_t = align::type;
+namespace sign {
+enum type FMT_ENUM_UNDERLYING_TYPE(unsigned char){none, minus, plus, space};
+}
+using sign_t = sign::type;
+
+namespace detail {
+
+template <typename Char>
+using unsigned_char = typename conditional_t<std::is_integral<Char>::value,
+                                             std::make_unsigned<Char>,
+                                             type_identity<unsigned>>::type;
+
+// Character (code unit) type is erased to prevent template bloat.
+struct fill_t {
+ private:
+  enum { max_size = 4 };
+  char data_[max_size] = {' '};
+  unsigned char size_ = 1;
+
+ public:
+  template <typename Char>
+  FMT_CONSTEXPR void operator=(basic_string_view<Char> s) {
+    auto size = s.size();
+    size_ = static_cast<unsigned char>(size);
+    if (size == 1) {
+      unsigned uchar = static_cast<unsigned_char<Char>>(s[0]);
+      data_[0] = static_cast<char>(uchar);
+      data_[1] = static_cast<char>(uchar >> 8);
+      return;
+    }
+    FMT_ASSERT(size <= max_size, "invalid fill");
+    for (size_t i = 0; i < size; ++i) data_[i] = static_cast<char>(s[i]);
+  }
+
+  FMT_CONSTEXPR void operator=(char c) {
+    data_[0] = c;
+    size_ = 1;
+  }
+
+  constexpr auto size() const -> size_t { return size_; }
+
+  template <typename Char> constexpr auto get() const -> Char {
+    using uchar = unsigned char;
+    return static_cast<Char>(static_cast<uchar>(data_[0]) |
+                             (static_cast<uchar>(data_[1]) << 8));
+  }
+
+  template <typename Char, FMT_ENABLE_IF(std::is_same<Char, char>::value)>
+  constexpr auto data() const -> const Char* {
+    return data_;
+  }
+  template <typename Char, FMT_ENABLE_IF(!std::is_same<Char, char>::value)>
+  constexpr auto data() const -> const Char* {
+    return nullptr;
+  }
+};
+}  // namespace detail
+
+enum class presentation_type : unsigned char {
+  // Common specifiers:
+  none = 0,
+  debug = 1,   // '?'
+  string = 2,  // 's' (string, bool)
+
+  // Integral, bool and character specifiers:
+  dec = 3,  // 'd'
+  hex,      // 'x' or 'X'
+  oct,      // 'o'
+  bin,      // 'b' or 'B'
+  chr,      // 'c'
+
+  // String and pointer specifiers:
+  pointer = 3,  // 'p'
+
+  // Floating-point specifiers:
+  exp = 1,  // 'e' or 'E' (1 since there is no FP debug presentation)
+  fixed,    // 'f' or 'F'
+  general,  // 'g' or 'G'
+  hexfloat  // 'a' or 'A'
+};
+
+// Format specifiers for built-in and string types.
+struct format_specs {
+  int width;
+  int precision;
+  presentation_type type;
+  align_t align : 4;
+  sign_t sign : 3;
+  bool upper : 1;  // An uppercase version e.g. 'X' for 'x'.
+  bool alt : 1;    // Alternate form ('#').
+  bool localized : 1;
+  detail::fill_t fill;
+
+  constexpr format_specs()
+      : width(0),
+        precision(-1),
+        type(presentation_type::none),
+        align(align::none),
+        sign(sign::none),
+        upper(false),
+        alt(false),
+        localized(false) {}
+};
+
+namespace detail {
+
+enum class arg_id_kind { none, index, name };
+
+// An argument reference.
+template <typename Char> struct arg_ref {
+  FMT_CONSTEXPR arg_ref() : kind(arg_id_kind::none), val() {}
+
+  FMT_CONSTEXPR explicit arg_ref(int index)
+      : kind(arg_id_kind::index), val(index) {}
+  FMT_CONSTEXPR explicit arg_ref(basic_string_view<Char> name)
+      : kind(arg_id_kind::name), val(name) {}
+
+  FMT_CONSTEXPR auto operator=(int idx) -> arg_ref& {
+    kind = arg_id_kind::index;
+    val.index = idx;
+    return *this;
+  }
+
+  arg_id_kind kind;
+  union value {
+    FMT_CONSTEXPR value(int idx = 0) : index(idx) {}
+    FMT_CONSTEXPR value(basic_string_view<Char> n) : name(n) {}
+
+    int index;
+    basic_string_view<Char> name;
+  } val;
+};
+
+// Format specifiers with width and precision resolved at formatting rather
+// than parsing time to allow reusing the same parsed specifiers with
+// different sets of arguments (precompilation of format strings).
+template <typename Char = char> struct dynamic_format_specs : format_specs {
+  arg_ref<Char> width_ref;
+  arg_ref<Char> precision_ref;
+};
+
+// Converts a character to ASCII. Returns '\0' on conversion failure.
+template <typename Char, FMT_ENABLE_IF(std::is_integral<Char>::value)>
+constexpr auto to_ascii(Char c) -> char {
+  return c <= 0xff ? static_cast<char>(c) : '\0';
+}
+
+// Returns the number of code units in a code point or 1 on error.
+template <typename Char>
+FMT_CONSTEXPR auto code_point_length(const Char* begin) -> int {
+  if (const_check(sizeof(Char) != 1)) return 1;
+  auto c = static_cast<unsigned char>(*begin);
+  return static_cast<int>((0x3a55000000000000ull >> (2 * (c >> 3))) & 0x3) + 1;
+}
+
+// Return the result via the out param to workaround gcc bug 77539.
+template <bool IS_CONSTEXPR, typename T, typename Ptr = const T*>
+FMT_CONSTEXPR auto find(Ptr first, Ptr last, T value, Ptr& out) -> bool {
+  for (out = first; out != last; ++out) {
+    if (*out == value) return true;
+  }
+  return false;
+}
+
+template <>
+inline auto find<false, char>(const char* first, const char* last, char value,
+                              const char*& out) -> bool {
+  out =
+      static_cast<const char*>(memchr(first, value, to_unsigned(last - first)));
+  return out != nullptr;
+}
+
+// Parses the range [begin, end) as an unsigned integer. This function assumes
+// that the range is non-empty and the first character is a digit.
+template <typename Char>
+FMT_CONSTEXPR auto parse_nonnegative_int(const Char*& begin, const Char* end,
+                                         int error_value) noexcept -> int {
+  FMT_ASSERT(begin != end && '0' <= *begin && *begin <= '9', "");
+  unsigned value = 0, prev = 0;
+  auto p = begin;
+  do {
+    prev = value;
+    value = value * 10 + unsigned(*p - '0');
+    ++p;
+  } while (p != end && '0' <= *p && *p <= '9');
+  auto num_digits = p - begin;
+  begin = p;
+  int digits10 = static_cast<int>(sizeof(int) * CHAR_BIT * 3 / 10);
+  if (num_digits <= digits10) return static_cast<int>(value);
+  // Check for overflow.
+  unsigned max = INT_MAX;
+  return num_digits == digits10 + 1 &&
+                 prev * 10ull + unsigned(p[-1] - '0') <= max
+             ? static_cast<int>(value)
+             : error_value;
+}
+
+FMT_CONSTEXPR inline auto parse_align(char c) -> align_t {
+  switch (c) {
+  case '<':
+    return align::left;
+  case '>':
+    return align::right;
+  case '^':
+    return align::center;
+  }
+  return align::none;
+}
+
+template <typename Char> constexpr auto is_name_start(Char c) -> bool {
+  return ('a' <= c && c <= 'z') || ('A' <= c && c <= 'Z') || c == '_';
+}
+
+template <typename Char, typename Handler>
+FMT_CONSTEXPR auto do_parse_arg_id(const Char* begin, const Char* end,
+                                   Handler&& handler) -> const Char* {
+  Char c = *begin;
+  if (c >= '0' && c <= '9') {
+    int index = 0;
+    if (c != '0')
+      index = parse_nonnegative_int(begin, end, INT_MAX);
+    else
+      ++begin;
+    if (begin == end || (*begin != '}' && *begin != ':'))
+      report_error("invalid format string");
+    else
+      handler.on_index(index);
+    return begin;
+  }
+  if (!is_name_start(c)) {
+    report_error("invalid format string");
+    return begin;
+  }
+  auto it = begin;
+  do {
+    ++it;
+  } while (it != end && (is_name_start(*it) || ('0' <= *it && *it <= '9')));
+  handler.on_name({begin, to_unsigned(it - begin)});
+  return it;
+}
+
+template <typename Char, typename Handler>
+FMT_CONSTEXPR auto parse_arg_id(const Char* begin, const Char* end,
+                                Handler&& handler) -> const Char* {
+  FMT_ASSERT(begin != end, "");
+  Char c = *begin;
+  if (c != '}' && c != ':') return do_parse_arg_id(begin, end, handler);
+  handler.on_auto();
+  return begin;
+}
+
+template <typename Char> struct dynamic_spec_id_handler {
+  basic_format_parse_context<Char>& ctx;
+  arg_ref<Char>& ref;
+
+  FMT_CONSTEXPR void on_auto() {
+    int id = ctx.next_arg_id();
+    ref = arg_ref<Char>(id);
+    ctx.check_dynamic_spec(id);
+  }
+  FMT_CONSTEXPR void on_index(int id) {
+    ref = arg_ref<Char>(id);
+    ctx.check_arg_id(id);
+    ctx.check_dynamic_spec(id);
+  }
+  FMT_CONSTEXPR void on_name(basic_string_view<Char> id) {
+    ref = arg_ref<Char>(id);
+    ctx.check_arg_id(id);
+  }
+};
+
+// Parses [integer | "{" [arg_id] "}"].
+template <typename Char>
+FMT_CONSTEXPR auto parse_dynamic_spec(const Char* begin, const Char* end,
+                                      int& value, arg_ref<Char>& ref,
+                                      basic_format_parse_context<Char>& ctx)
+    -> const Char* {
+  FMT_ASSERT(begin != end, "");
+  if ('0' <= *begin && *begin <= '9') {
+    int val = parse_nonnegative_int(begin, end, -1);
+    if (val != -1)
+      value = val;
+    else
+      report_error("number is too big");
+  } else if (*begin == '{') {
+    ++begin;
+    auto handler = dynamic_spec_id_handler<Char>{ctx, ref};
+    if (begin != end) begin = parse_arg_id(begin, end, handler);
+    if (begin != end && *begin == '}') return ++begin;
+    report_error("invalid format string");
+  }
+  return begin;
+}
+
+template <typename Char>
+FMT_CONSTEXPR auto parse_precision(const Char* begin, const Char* end,
+                                   int& value, arg_ref<Char>& ref,
+                                   basic_format_parse_context<Char>& ctx)
+    -> const Char* {
+  ++begin;
+  if (begin == end || *begin == '}') {
+    report_error("invalid precision");
+    return begin;
+  }
+  return parse_dynamic_spec(begin, end, value, ref, ctx);
+}
+
+enum class state { start, align, sign, hash, zero, width, precision, locale };
+
+// Parses standard format specifiers.
+template <typename Char>
+FMT_CONSTEXPR auto parse_format_specs(const Char* begin, const Char* end,
+                                      dynamic_format_specs<Char>& specs,
+                                      basic_format_parse_context<Char>& ctx,
+                                      type arg_type) -> const Char* {
+  auto c = '\0';
+  if (end - begin > 1) {
+    auto next = to_ascii(begin[1]);
+    c = parse_align(next) == align::none ? to_ascii(*begin) : '\0';
+  } else {
+    if (begin == end) return begin;
+    c = to_ascii(*begin);
+  }
+
+  struct {
+    state current_state = state::start;
+    FMT_CONSTEXPR void operator()(state s, bool valid = true) {
+      if (current_state >= s || !valid)
+        report_error("invalid format specifier");
+      current_state = s;
+    }
+  } enter_state;
+
+  using pres = presentation_type;
+  constexpr auto integral_set = sint_set | uint_set | bool_set | char_set;
+  struct {
+    const Char*& begin;
+    dynamic_format_specs<Char>& specs;
+    type arg_type;
+
+    FMT_CONSTEXPR auto operator()(pres pres_type, int set) -> const Char* {
+      if (!in(arg_type, set)) {
+        if (arg_type == type::none_type) return begin;
+        report_error("invalid format specifier");
+      }
+      specs.type = pres_type;
+      return begin + 1;
+    }
+  } parse_presentation_type{begin, specs, arg_type};
+
+  for (;;) {
+    switch (c) {
+    case '<':
+    case '>':
+    case '^':
+      enter_state(state::align);
+      specs.align = parse_align(c);
+      ++begin;
+      break;
+    case '+':
+    case '-':
+    case ' ':
+      if (arg_type == type::none_type) return begin;
+      enter_state(state::sign, in(arg_type, sint_set | float_set));
+      switch (c) {
+      case '+':
+        specs.sign = sign::plus;
+        break;
+      case '-':
+        specs.sign = sign::minus;
+        break;
+      case ' ':
+        specs.sign = sign::space;
+        break;
+      }
+      ++begin;
+      break;
+    case '#':
+      if (arg_type == type::none_type) return begin;
+      enter_state(state::hash, is_arithmetic_type(arg_type));
+      specs.alt = true;
+      ++begin;
+      break;
+    case '0':
+      enter_state(state::zero);
+      if (!is_arithmetic_type(arg_type)) {
+        if (arg_type == type::none_type) return begin;
+        report_error("format specifier requires numeric argument");
+      }
+      if (specs.align == align::none) {
+        // Ignore 0 if align is specified for compatibility with std::format.
+        specs.align = align::numeric;
+        specs.fill = '0';
+      }
+      ++begin;
+      break;
+    case '1':
+    case '2':
+    case '3':
+    case '4':
+    case '5':
+    case '6':
+    case '7':
+    case '8':
+    case '9':
+    case '{':
+      enter_state(state::width);
+      begin = parse_dynamic_spec(begin, end, specs.width, specs.width_ref, ctx);
+      break;
+    case '.':
+      if (arg_type == type::none_type) return begin;
+      enter_state(state::precision,
+                  in(arg_type, float_set | string_set | cstring_set));
+      begin = parse_precision(begin, end, specs.precision, specs.precision_ref,
+                              ctx);
+      break;
+    case 'L':
+      if (arg_type == type::none_type) return begin;
+      enter_state(state::locale, is_arithmetic_type(arg_type));
+      specs.localized = true;
+      ++begin;
+      break;
+    case 'd':
+      return parse_presentation_type(pres::dec, integral_set);
+    case 'X':
+      specs.upper = true;
+      FMT_FALLTHROUGH;
+    case 'x':
+      return parse_presentation_type(pres::hex, integral_set);
+    case 'o':
+      return parse_presentation_type(pres::oct, integral_set);
+    case 'B':
+      specs.upper = true;
+      FMT_FALLTHROUGH;
+    case 'b':
+      return parse_presentation_type(pres::bin, integral_set);
+    case 'E':
+      specs.upper = true;
+      FMT_FALLTHROUGH;
+    case 'e':
+      return parse_presentation_type(pres::exp, float_set);
+    case 'F':
+      specs.upper = true;
+      FMT_FALLTHROUGH;
+    case 'f':
+      return parse_presentation_type(pres::fixed, float_set);
+    case 'G':
+      specs.upper = true;
+      FMT_FALLTHROUGH;
+    case 'g':
+      return parse_presentation_type(pres::general, float_set);
+    case 'A':
+      specs.upper = true;
+      FMT_FALLTHROUGH;
+    case 'a':
+      return parse_presentation_type(pres::hexfloat, float_set);
+    case 'c':
+      if (arg_type == type::bool_type) report_error("invalid format specifier");
+      return parse_presentation_type(pres::chr, integral_set);
+    case 's':
+      return parse_presentation_type(pres::string,
+                                     bool_set | string_set | cstring_set);
+    case 'p':
+      return parse_presentation_type(pres::pointer, pointer_set | cstring_set);
+    case '?':
+      return parse_presentation_type(pres::debug,
+                                     char_set | string_set | cstring_set);
+    case '}':
+      return begin;
+    default: {
+      if (*begin == '}') return begin;
+      // Parse fill and alignment.
+      auto fill_end = begin + code_point_length(begin);
+      if (end - fill_end <= 0) {
+        report_error("invalid format specifier");
+        return begin;
+      }
+      if (*begin == '{') {
+        report_error("invalid fill character '{'");
+        return begin;
+      }
+      auto align = parse_align(to_ascii(*fill_end));
+      enter_state(state::align, align != align::none);
+      specs.fill =
+          basic_string_view<Char>(begin, to_unsigned(fill_end - begin));
+      specs.align = align;
+      begin = fill_end + 1;
+    }
+    }
+    if (begin == end) return begin;
+    c = to_ascii(*begin);
+  }
+}
+
+template <typename Char, typename Handler>
+FMT_CONSTEXPR auto parse_replacement_field(const Char* begin, const Char* end,
+                                           Handler&& handler) -> const Char* {
+  struct id_adapter {
+    Handler& handler;
+    int arg_id;
+
+    FMT_CONSTEXPR void on_auto() { arg_id = handler.on_arg_id(); }
+    FMT_CONSTEXPR void on_index(int id) { arg_id = handler.on_arg_id(id); }
+    FMT_CONSTEXPR void on_name(basic_string_view<Char> id) {
+      arg_id = handler.on_arg_id(id);
+    }
+  };
+
+  ++begin;
+  if (begin == end) return handler.on_error("invalid format string"), end;
+  if (*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, 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) {
+  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* from, const Char* to) {
+      if (from == to) return;
+      for (;;) {
+        const Char* p = nullptr;
+        if (!find<IS_CONSTEXPR>(from, to, Char('}'), p))
+          return handler_.on_text(from, to);
+        ++p;
+        if (p == to || *p != '}')
+          return handler_.on_error("unmatched '}' in format string");
+        handler_.on_text(from, p);
+        from = p + 1;
+      }
+    }
+    Handler& handler_;
+  } write = {handler};
+  while (begin != end) {
+    // Doing two passes with memchr (one for '{' and another for '}') is up to
+    // 2.5x faster than the naive one-pass implementation on big format strings.
+    const Char* p = begin;
+    if (*begin != '{' && !find<IS_CONSTEXPR>(begin + 1, end, Char('{'), p))
+      return write(begin, end);
+    write(begin, p);
+    begin = parse_replacement_field(p, end, handler);
+  }
+}
+
+template <typename T, bool = is_named_arg<T>::value> struct strip_named_arg {
+  using type = T;
+};
+template <typename T> struct strip_named_arg<T, true> {
+  using type = remove_cvref_t<decltype(T::value)>;
+};
+
+template <typename T, typename ParseContext>
+FMT_VISIBILITY("hidden")  // Suppress an ld warning on macOS (#3769).
+FMT_CONSTEXPR auto parse_format_specs(ParseContext& ctx)
+    -> decltype(ctx.begin()) {
+  using char_type = typename ParseContext::char_type;
+  using context = buffered_context<char_type>;
+  using mapped_type = conditional_t<
+      mapped_type_constant<T, context>::value != type::custom_type,
+      decltype(arg_mapper<context>().map(std::declval<const T&>())),
+      typename strip_named_arg<T>::type>;
+#if defined(__cpp_if_constexpr)
+  if constexpr (std::is_default_constructible<
+                    formatter<mapped_type, char_type>>::value) {
+    return formatter<mapped_type, char_type>().parse(ctx);
+  } else {
+    type_is_unformattable_for<T, char_type> _;
+    return ctx.begin();
+  }
+#else
+  return formatter<mapped_type, char_type>().parse(ctx);
+#endif
+}
+
+// Checks char specs and returns true iff the presentation type is char-like.
+FMT_CONSTEXPR inline auto check_char_specs(const format_specs& specs) -> bool {
+  if (specs.type != presentation_type::none &&
+      specs.type != presentation_type::chr &&
+      specs.type != presentation_type::debug) {
+    return false;
+  }
+  if (specs.align == align::numeric || specs.sign != sign::none || specs.alt)
+    report_error("invalid format specifier for char");
+  return true;
+}
+
+#if FMT_USE_NONTYPE_TEMPLATE_ARGS
+template <int N, typename T, typename... Args, typename Char>
+constexpr auto get_arg_index_by_name(basic_string_view<Char> name) -> int {
+  if constexpr (is_statically_named_arg<T>()) {
+    if (name == T::name) return N;
+  }
+  if constexpr (sizeof...(Args) > 0)
+    return get_arg_index_by_name<N + 1, Args...>(name);
+  (void)name;  // Workaround an MSVC bug about "unused" parameter.
+  return -1;
+}
+#endif
+
+template <typename... Args, typename Char>
+FMT_CONSTEXPR auto get_arg_index_by_name(basic_string_view<Char> name) -> int {
+#if FMT_USE_NONTYPE_TEMPLATE_ARGS
+  if constexpr (sizeof...(Args) > 0)
+    return get_arg_index_by_name<0, Args...>(name);
+#endif
+  (void)name;
+  return -1;
+}
+
+template <typename Char, typename... Args> class format_string_checker {
+ private:
+  using parse_context_type = compile_parse_context<Char>;
+  static constexpr int num_args = sizeof...(Args);
+
+  // Format specifier parsing function.
+  // In the future basic_format_parse_context will replace compile_parse_context
+  // here and will use is_constant_evaluated and downcasting to access the data
+  // needed for compile-time checks: https://godbolt.org/z/GvWzcTjh1.
+  using parse_func = const Char* (*)(parse_context_type&);
+
+  type types_[num_args > 0 ? static_cast<size_t>(num_args) : 1];
+  parse_context_type context_;
+  parse_func parse_funcs_[num_args > 0 ? static_cast<size_t>(num_args) : 1];
+
+ public:
+  explicit FMT_CONSTEXPR format_string_checker(basic_string_view<Char> fmt)
+      : types_{mapped_type_constant<Args, buffered_context<Char>>::value...},
+        context_(fmt, num_args, types_),
+        parse_funcs_{&parse_format_specs<Args, parse_context_type>...} {}
+
+  FMT_CONSTEXPR void on_text(const Char*, const Char*) {}
+
+  FMT_CONSTEXPR auto on_arg_id() -> int { return context_.next_arg_id(); }
+  FMT_CONSTEXPR auto on_arg_id(int id) -> int {
+    return context_.check_arg_id(id), id;
+  }
+  FMT_CONSTEXPR auto on_arg_id(basic_string_view<Char> id) -> int {
+#if FMT_USE_NONTYPE_TEMPLATE_ARGS
+    auto index = get_arg_index_by_name<Args...>(id);
+    if (index < 0) on_error("named argument is not found");
+    return index;
+#else
+    (void)id;
+    on_error("compile-time checks for named arguments require C++20 support");
+    return 0;
+#endif
+  }
+
+  FMT_CONSTEXPR void on_replacement_field(int id, const Char* begin) {
+    on_format_specs(id, begin, begin);  // Call parse() on empty specs.
+  }
+
+  FMT_CONSTEXPR auto on_format_specs(int id, const Char* begin, const Char*)
+      -> const Char* {
+    context_.advance_to(begin);
+    // id >= 0 check is a workaround for gcc 10 bug (#2065).
+    return id >= 0 && id < num_args ? parse_funcs_[id](context_) : begin;
+  }
+
+  FMT_NORETURN FMT_CONSTEXPR void on_error(const char* message) {
+    report_error(message);
+  }
+};
+
+// A base class for compile-time strings.
+struct compile_string {};
+
+template <typename S>
+using is_compile_string = std::is_base_of<compile_string, S>;
+
+// Reports a compile-time error if S is not a valid format string.
+template <typename..., typename S, FMT_ENABLE_IF(!is_compile_string<S>::value)>
+FMT_ALWAYS_INLINE void check_format_string(const S&) {
+#ifdef FMT_ENFORCE_COMPILE_STRING
+  static_assert(is_compile_string<S>::value,
+                "FMT_ENFORCE_COMPILE_STRING requires all format strings to use "
+                "FMT_STRING.");
+#endif
+}
+template <typename... Args, typename S,
+          FMT_ENABLE_IF(is_compile_string<S>::value)>
+void check_format_string(S format_str) {
+  using char_t = typename S::char_type;
+  FMT_CONSTEXPR auto s = basic_string_view<char_t>(format_str);
+  using checker = format_string_checker<char_t, remove_cvref_t<Args>...>;
+  FMT_CONSTEXPR bool error = (parse_format_string<true>(s, checker(s)), true);
+  ignore_unused(error);
+}
+
+// Report truncation to prevent silent data loss.
+inline void report_truncation(bool truncated) {
+  if (truncated) report_error("output is truncated");
+}
+
+// Use vformat_args and avoid type_identity to keep symbols short and workaround
+// a GCC <= 4.8 bug.
+template <typename Char = char> struct vformat_args {
+  using type = basic_format_args<buffered_context<Char>>;
+};
+template <> struct vformat_args<char> {
+  using type = format_args;
+};
+
+template <typename Char>
+void vformat_to(buffer<Char>& buf, basic_string_view<Char> fmt,
+                typename vformat_args<Char>::type args, locale_ref loc = {});
+
+FMT_API void vprint_mojibake(FILE*, string_view, format_args, bool = false);
+#ifndef _WIN32
+inline void vprint_mojibake(FILE*, string_view, format_args, bool) {}
+#endif
+
+template <typename T, typename Char, type TYPE> struct native_formatter {
+ private:
+  dynamic_format_specs<Char> specs_;
+
+ public:
+  using nonlocking = void;
+
+  template <typename ParseContext>
+  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> const Char* {
+    if (ctx.begin() == ctx.end() || *ctx.begin() == '}') return ctx.begin();
+    auto end = parse_format_specs(ctx.begin(), ctx.end(), specs_, ctx, TYPE);
+    if (const_check(TYPE == type::char_type)) check_char_specs(specs_);
+    return end;
+  }
+
+  template <type U = TYPE,
+            FMT_ENABLE_IF(U == type::string_type || U == type::cstring_type ||
+                          U == type::char_type)>
+  FMT_CONSTEXPR void set_debug_format(bool set = true) {
+    specs_.type = set ? presentation_type::debug : presentation_type::none;
+  }
+
+  template <typename FormatContext>
+  FMT_CONSTEXPR auto format(const T& val, FormatContext& ctx) const
+      -> decltype(ctx.out());
+};
+}  // namespace detail
+
+FMT_BEGIN_EXPORT
 
 // A formatter specialization for natively supported types.
 template <typename T, typename Char>
@@ -2751,42 +2868,62 @@ struct formatter<T, Char,
     : detail::native_formatter<T, Char, detail::type_constant<T, Char>::value> {
 };
 
-/**
- * Constructs an object that stores references to arguments and can be
- * implicitly converted to `format_args`. `Context` can be omitted in which case
- * it defaults to `context`. See `arg` for lifetime considerations.
- */
-// Take arguments by lvalue references to avoid some lifetime issues, e.g.
-//   auto args = make_format_args(std::string());
-template <typename Context = context, typename... T,
-          int NUM_ARGS = sizeof...(T),
-          int NUM_NAMED_ARGS = detail::count_named_args<T...>(),
-          unsigned long long DESC = detail::make_descriptor<Context, T...>()>
-constexpr FMT_ALWAYS_INLINE auto make_format_args(T&... args)
-    -> detail::format_arg_store<Context, NUM_ARGS, NUM_NAMED_ARGS, DESC> {
-  // Suppress warnings for pathological types convertible to detail::value.
-  FMT_PRAGMA_GCC(diagnostic ignored "-Wconversion")
-  return {{args...}};
-}
+template <typename Char = char> struct runtime_format_string {
+  basic_string_view<Char> str;
+};
 
-template <typename... T>
-using vargs =
-    detail::format_arg_store<context, sizeof...(T),
-                             detail::count_named_args<T...>(),
-                             detail::make_descriptor<context, T...>()>;
+/// A compile-time format string.
+template <typename Char, typename... Args> class basic_format_string {
+ private:
+  basic_string_view<Char> str_;
 
+ public:
+  template <
+      typename S,
+      FMT_ENABLE_IF(
+          std::is_convertible<const S&, basic_string_view<Char>>::value ||
+          (detail::is_compile_string<S>::value &&
+           std::is_constructible<basic_string_view<Char>, const S&>::value))>
+  FMT_CONSTEVAL FMT_ALWAYS_INLINE basic_format_string(const S& s) : str_(s) {
+    static_assert(
+        detail::count<
+            (std::is_base_of<detail::view, remove_reference_t<Args>>::value &&
+             std::is_reference<Args>::value)...>() == 0,
+        "passing views as lvalues is disallowed");
+#if FMT_USE_CONSTEVAL
+    if constexpr (detail::count_named_args<Args...>() ==
+                  detail::count_statically_named_args<Args...>()) {
+      using checker =
+          detail::format_string_checker<Char, remove_cvref_t<Args>...>;
+      detail::parse_format_string<true>(str_, checker(s));
+    }
+#else
+    detail::check_format_string<Args...>(s);
+#endif
+  }
+  basic_format_string(runtime_format_string<Char> fmt) : str_(fmt.str) {}
+
+  FMT_ALWAYS_INLINE operator basic_string_view<Char>() const { return str_; }
+  auto get() const -> basic_string_view<Char> { return str_; }
+};
+
+#if FMT_GCC_VERSION && FMT_GCC_VERSION < 409
+// Workaround broken conversion on older gcc.
+template <typename...> using format_string = string_view;
+inline auto runtime(string_view s) -> string_view { return s; }
+#else
+template <typename... Args>
+using format_string = basic_format_string<char, type_identity_t<Args>...>;
 /**
- * Returns a named argument to be used in a formatting function.
- * It should only be used in a call to a formatting function.
+ * Creates a runtime format string.
  *
  * **Example**:
  *
- *     fmt::print("The answer is {answer}.", fmt::arg("answer", 42));
+ *     // Check format string at runtime instead of compile-time.
+ *     fmt::print(fmt::runtime("{:d}"), "I am not a number");
  */
-template <typename Char, typename T>
-inline auto arg(const Char* name, const T& arg) -> detail::named_arg<Char, T> {
-  return {name, arg};
-}
+inline auto runtime(string_view s) -> runtime_format_string<> { return {{s}}; }
+#endif
 
 /// Formats a string and writes the output to `out`.
 template <typename OutputIt,
@@ -2814,7 +2951,7 @@ template <typename OutputIt, typename... T,
                                                    char>::value)>
 FMT_INLINE auto format_to(OutputIt&& out, format_string<T...> fmt, T&&... args)
     -> remove_cvref_t<OutputIt> {
-  return vformat_to(out, fmt.str, vargs<T...>{{args...}});
+  return vformat_to(FMT_FWD(out), fmt, fmt::make_format_args(args...));
 }
 
 template <typename OutputIt> struct format_to_n_result {
@@ -2844,33 +2981,41 @@ template <typename OutputIt, typename... T,
           FMT_ENABLE_IF(detail::is_output_iterator<OutputIt, char>::value)>
 FMT_INLINE auto format_to_n(OutputIt out, size_t n, format_string<T...> fmt,
                             T&&... args) -> format_to_n_result<OutputIt> {
-  return vformat_to_n(out, n, fmt.str, vargs<T...>{{args...}});
+  return vformat_to_n(out, n, fmt, fmt::make_format_args(args...));
 }
 
+template <typename OutputIt, typename Sentinel = OutputIt>
 struct format_to_result {
-  /// Pointer to just after the last successful write in the array.
-  char* out;
+  /// Iterator pointing to just after the last successful write in the range.
+  OutputIt out;
   /// Specifies if the output was truncated.
   bool truncated;
 
-  FMT_CONSTEXPR operator char*() const {
-    // Report truncation to prevent silent data loss.
-    if (truncated) report_error("output is truncated");
+  FMT_CONSTEXPR operator OutputIt&() & {
+    detail::report_truncation(truncated);
     return out;
   }
+  FMT_CONSTEXPR operator const OutputIt&() const& {
+    detail::report_truncation(truncated);
+    return out;
+  }
+  FMT_CONSTEXPR operator OutputIt&&() && {
+    detail::report_truncation(truncated);
+    return static_cast<OutputIt&&>(out);
+  }
 };
 
 template <size_t N>
 auto vformat_to(char (&out)[N], string_view fmt, format_args args)
-    -> format_to_result {
+    -> format_to_result<char*> {
   auto result = vformat_to_n(out, N, fmt, args);
   return {result.out, result.size > N};
 }
 
 template <size_t N, typename... T>
 FMT_INLINE auto format_to(char (&out)[N], format_string<T...> fmt, T&&... args)
-    -> format_to_result {
-  auto result = vformat_to_n(out, N, fmt.str, vargs<T...>{{args...}});
+    -> format_to_result<char*> {
+  auto result = fmt::format_to_n(out, N, fmt, static_cast<T&&>(args)...);
   return {result.out, result.size > N};
 }
 
@@ -2879,14 +3024,14 @@ template <typename... T>
 FMT_NODISCARD FMT_INLINE auto formatted_size(format_string<T...> fmt,
                                              T&&... args) -> size_t {
   auto buf = detail::counting_buffer<>();
-  detail::vformat_to(buf, fmt.str, vargs<T...>{{args...}}, {});
+  detail::vformat_to<char>(buf, fmt, fmt::make_format_args(args...), {});
   return buf.count();
 }
 
 FMT_API void vprint(string_view fmt, format_args args);
 FMT_API void vprint(FILE* f, string_view fmt, format_args args);
-FMT_API void vprintln(FILE* f, string_view fmt, format_args args);
 FMT_API void vprint_buffered(FILE* f, string_view fmt, format_args args);
+FMT_API void vprintln(FILE* f, string_view fmt, format_args args);
 
 /**
  * Formats `args` according to specifications in `fmt` and writes the output
@@ -2898,11 +3043,10 @@ FMT_API void vprint_buffered(FILE* f, string_view fmt, format_args args);
  */
 template <typename... T>
 FMT_INLINE void print(format_string<T...> fmt, T&&... args) {
-  vargs<T...> va = {{args...}};
-  if (detail::const_check(!detail::use_utf8))
-    return detail::vprint_mojibake(stdout, fmt.str, va, false);
-  return detail::is_locking<T...>() ? vprint_buffered(stdout, fmt.str, va)
-                                    : vprint(fmt.str, va);
+  const auto& vargs = fmt::make_format_args(args...);
+  if (!detail::use_utf8()) return detail::vprint_mojibake(stdout, fmt, vargs);
+  return detail::is_locking<T...>() ? vprint_buffered(stdout, fmt, vargs)
+                                    : vprint(fmt, vargs);
 }
 
 /**
@@ -2915,21 +3059,19 @@ FMT_INLINE void print(format_string<T...> fmt, T&&... args) {
  */
 template <typename... T>
 FMT_INLINE void print(FILE* f, format_string<T...> fmt, T&&... args) {
-  vargs<T...> va = {{args...}};
-  if (detail::const_check(!detail::use_utf8))
-    return detail::vprint_mojibake(f, fmt.str, va, false);
-  return detail::is_locking<T...>() ? vprint_buffered(f, fmt.str, va)
-                                    : vprint(f, fmt.str, va);
+  const auto& vargs = fmt::make_format_args(args...);
+  if (!detail::use_utf8()) return detail::vprint_mojibake(f, fmt, vargs);
+  return detail::is_locking<T...>() ? vprint_buffered(f, fmt, vargs)
+                                    : vprint(f, fmt, vargs);
 }
 
 /// Formats `args` according to specifications in `fmt` and writes the output
 /// to the file `f` followed by a newline.
 template <typename... T>
 FMT_INLINE void println(FILE* f, format_string<T...> fmt, T&&... args) {
-  vargs<T...> va = {{args...}};
-  return detail::const_check(detail::use_utf8)
-             ? vprintln(f, fmt.str, va)
-             : detail::vprint_mojibake(f, fmt.str, va, true);
+  const auto& vargs = fmt::make_format_args(args...);
+  return detail::use_utf8() ? vprintln(f, fmt, vargs)
+                            : detail::vprint_mojibake(f, fmt, vargs, true);
 }
 
 /// Formats `args` according to specifications in `fmt` and writes the output
@@ -2940,8 +3082,7 @@ FMT_INLINE void println(format_string<T...> fmt, T&&... args) {
 }
 
 FMT_END_EXPORT
-FMT_PRAGMA_CLANG(diagnostic pop)
-FMT_PRAGMA_GCC(pop_options)
+FMT_GCC_PRAGMA("GCC pop_options")
 FMT_END_NAMESPACE
 
 #ifdef FMT_HEADER_ONLY
diff --git a/src/fmt/chrono.h b/src/fmt/chrono.h
index abf3671e5b..c93123fd33 100644
--- a/src/fmt/chrono.h
+++ b/src/fmt/chrono.h
@@ -22,23 +22,40 @@
 
 #include "format.h"
 
-namespace fmt_detail {
-struct time_zone {
-  template <typename Duration, typename T>
-  auto to_sys(T)
-      -> std::chrono::time_point<std::chrono::system_clock, Duration> {
-    return {};
-  }
-};
-template <typename... T> inline auto current_zone(T...) -> time_zone* {
-  return nullptr;
-}
-
-template <typename... T> inline void _tzset(T...) {}
-}  // namespace fmt_detail
-
 FMT_BEGIN_NAMESPACE
 
+// Check if std::chrono::local_t is available.
+#ifndef FMT_USE_LOCAL_TIME
+#  ifdef __cpp_lib_chrono
+#    define FMT_USE_LOCAL_TIME (__cpp_lib_chrono >= 201907L)
+#  else
+#    define FMT_USE_LOCAL_TIME 0
+#  endif
+#endif
+
+// Check if std::chrono::utc_timestamp is available.
+#ifndef FMT_USE_UTC_TIME
+#  ifdef __cpp_lib_chrono
+#    define FMT_USE_UTC_TIME (__cpp_lib_chrono >= 201907L)
+#  else
+#    define FMT_USE_UTC_TIME 0
+#  endif
+#endif
+
+// Enable tzset.
+#ifndef FMT_USE_TZSET
+// UWP doesn't provide _tzset.
+#  if FMT_HAS_INCLUDE("winapifamily.h")
+#    include <winapifamily.h>
+#  endif
+#  if defined(_WIN32) && (!defined(WINAPI_FAMILY) || \
+                          (WINAPI_FAMILY == WINAPI_FAMILY_DESKTOP_APP))
+#    define FMT_USE_TZSET 1
+#  else
+#    define FMT_USE_TZSET 0
+#  endif
+#endif
+
 // Enable safe chrono durations, unless explicitly disabled.
 #ifndef FMT_SAFE_DURATION_CAST
 #  define FMT_SAFE_DURATION_CAST 1
@@ -168,6 +185,56 @@ FMT_CONSTEXPR auto safe_float_conversion(const From from, int& ec) -> To {
   return from;
 }
 
+/// Safe duration cast between integral durations
+template <typename To, typename FromRep, typename FromPeriod,
+          FMT_ENABLE_IF(std::is_integral<FromRep>::value),
+          FMT_ENABLE_IF(std::is_integral<typename To::rep>::value)>
+auto safe_duration_cast(std::chrono::duration<FromRep, FromPeriod> from,
+                        int& ec) -> To {
+  using From = std::chrono::duration<FromRep, FromPeriod>;
+  ec = 0;
+  // the basic idea is that we need to convert from count() in the from type
+  // to count() in the To type, by multiplying it with this:
+  struct Factor
+      : std::ratio_divide<typename From::period, typename To::period> {};
+
+  static_assert(Factor::num > 0, "num must be positive");
+  static_assert(Factor::den > 0, "den must be positive");
+
+  // the conversion is like this: multiply from.count() with Factor::num
+  // /Factor::den and convert it to To::rep, all this without
+  // overflow/underflow. let's start by finding a suitable type that can hold
+  // both To, From and Factor::num
+  using IntermediateRep =
+      typename std::common_type<typename From::rep, typename To::rep,
+                                decltype(Factor::num)>::type;
+
+  // safe conversion to IntermediateRep
+  IntermediateRep count =
+      lossless_integral_conversion<IntermediateRep>(from.count(), ec);
+  if (ec) return {};
+  // multiply with Factor::num without overflow or underflow
+  if (detail::const_check(Factor::num != 1)) {
+    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;
+    if (detail::const_check(!std::is_unsigned<IntermediateRep>::value) &&
+        count < min1) {
+      ec = 1;
+      return {};
+    }
+    count *= Factor::num;
+  }
+
+  if (detail::const_check(Factor::den != 1)) count /= Factor::den;
+  auto tocount = lossless_integral_conversion<typename To::rep>(count, ec);
+  return ec ? To() : To(tocount);
+}
+
 /// Safe duration_cast between floating point durations
 template <typename To, typename FromRep, typename FromPeriod,
           FMT_ENABLE_IF(std::is_floating_point<FromRep>::value),
@@ -247,55 +314,11 @@ auto safe_duration_cast(std::chrono::duration<FromRep, FromPeriod> from,
 }  // namespace safe_duration_cast
 #endif
 
-namespace detail {
-
-// Check if std::chrono::utc_time is available.
-#ifdef FMT_USE_UTC_TIME
-// Use the provided definition.
-#elif defined(__cpp_lib_chrono)
-#  define FMT_USE_UTC_TIME (__cpp_lib_chrono >= 201907L)
-#else
-#  define FMT_USE_UTC_TIME 0
-#endif
-#if FMT_USE_UTC_TIME
-using utc_clock = std::chrono::utc_clock;
-#else
-struct utc_clock {
-  void to_sys();
-};
-#endif
-
-// Check if std::chrono::local_time is available.
-#ifdef FMT_USE_LOCAL_TIME
-// Use the provided definition.
-#elif defined(__cpp_lib_chrono)
-#  define FMT_USE_LOCAL_TIME (__cpp_lib_chrono >= 201907L)
-#else
-#  define FMT_USE_LOCAL_TIME 0
-#endif
-#if FMT_USE_LOCAL_TIME
-using local_t = std::chrono::local_t;
-#else
-struct local_t {};
-#endif
-
-}  // namespace detail
-
-template <typename Duration>
-using sys_time = std::chrono::time_point<std::chrono::system_clock, Duration>;
-
-template <typename Duration>
-using utc_time = std::chrono::time_point<detail::utc_clock, Duration>;
-
-template <class Duration>
-using local_time = std::chrono::time_point<detail::local_t, Duration>;
-
-namespace detail {
-
 // Prevents expansion of a preceding token as a function-style macro.
 // Usage: f FMT_NOMACRO()
 #define FMT_NOMACRO
 
+namespace detail {
 template <typename T = void> struct null {};
 inline auto localtime_r FMT_NOMACRO(...) -> null<> { return null<>(); }
 inline auto localtime_s(...) -> null<> { return null<>(); }
@@ -304,12 +327,12 @@ inline auto gmtime_s(...) -> null<> { return null<>(); }
 
 // It is defined here and not in ostream.h because the latter has expensive
 // includes.
-template <typename StreamBuf> class formatbuf : public StreamBuf {
+template <typename Streambuf> class formatbuf : public Streambuf {
  private:
-  using char_type = typename StreamBuf::char_type;
-  using streamsize = decltype(std::declval<StreamBuf>().sputn(nullptr, 0));
-  using int_type = typename StreamBuf::int_type;
-  using traits_type = typename StreamBuf::traits_type;
+  using char_type = typename Streambuf::char_type;
+  using streamsize = decltype(std::declval<Streambuf>().sputn(nullptr, 0));
+  using int_type = typename Streambuf::int_type;
+  using traits_type = typename Streambuf::traits_type;
 
   buffer<char_type>& buffer_;
 
@@ -347,16 +370,20 @@ template <typename CodeUnit> struct codecvt_result {
 };
 
 template <typename CodeUnit>
-void write_codecvt(codecvt_result<CodeUnit>& out, string_view in,
+void write_codecvt(codecvt_result<CodeUnit>& out, string_view in_buf,
                    const std::locale& loc) {
-  FMT_PRAGMA_CLANG(diagnostic push)
-  FMT_PRAGMA_CLANG(diagnostic ignored "-Wdeprecated")
+#if FMT_CLANG_VERSION
+#  pragma clang diagnostic push
+#  pragma clang diagnostic ignored "-Wdeprecated"
   auto& f = std::use_facet<std::codecvt<CodeUnit, char, std::mbstate_t>>(loc);
-  FMT_PRAGMA_CLANG(diagnostic pop)
+#  pragma clang diagnostic pop
+#else
+  auto& f = std::use_facet<std::codecvt<CodeUnit, char, std::mbstate_t>>(loc);
+#endif
   auto mb = std::mbstate_t();
   const char* from_next = nullptr;
-  auto result = f.in(mb, in.begin(), in.end(), from_next, std::begin(out.buf),
-                     std::end(out.buf), out.end);
+  auto result = f.in(mb, in_buf.begin(), in_buf.end(), from_next,
+                     std::begin(out.buf), std::end(out.buf), out.end);
   if (result != std::codecvt_base::ok)
     FMT_THROW(format_error("failed to format time"));
 }
@@ -364,7 +391,7 @@ void write_codecvt(codecvt_result<CodeUnit>& out, string_view in,
 template <typename OutputIt>
 auto write_encoded_tm_str(OutputIt out, string_view in, const std::locale& loc)
     -> OutputIt {
-  if (detail::use_utf8 && loc != get_classic_locale()) {
+  if (detail::use_utf8() && loc != get_classic_locale()) {
     // char16_t and char32_t codecvts are broken in MSVC (linkage errors) and
     // gcc-4.
 #if FMT_MSC_VERSION != 0 ||  \
@@ -444,56 +471,16 @@ struct is_same_arithmetic_type
                                          std::is_floating_point<Rep2>::value)> {
 };
 
-FMT_NORETURN inline void throw_duration_error() {
-  FMT_THROW(format_error("cannot format duration"));
-}
-
-// Cast one integral duration to another with an overflow check.
-template <typename To, typename FromRep, typename FromPeriod,
-          FMT_ENABLE_IF(std::is_integral<FromRep>::value&&
-                            std::is_integral<typename To::rep>::value)>
-auto duration_cast(std::chrono::duration<FromRep, FromPeriod> from) -> To {
-#if !FMT_SAFE_DURATION_CAST
-  return std::chrono::duration_cast<To>(from);
-#else
-  // The conversion factor: to.count() == factor * from.count().
-  using factor = std::ratio_divide<FromPeriod, typename To::period>;
-
-  using common_rep = typename std::common_type<FromRep, typename To::rep,
-                                               decltype(factor::num)>::type;
-
-  int ec = 0;
-  auto count = safe_duration_cast::lossless_integral_conversion<common_rep>(
-      from.count(), ec);
-  if (ec) throw_duration_error();
-
-  // Multiply from.count() by factor and check for overflow.
-  if (const_check(factor::num != 1)) {
-    if (count > max_value<common_rep>() / factor::num) throw_duration_error();
-    const auto min = (std::numeric_limits<common_rep>::min)() / factor::num;
-    if (const_check(!std::is_unsigned<common_rep>::value) && count < min)
-      throw_duration_error();
-    count *= factor::num;
-  }
-  if (const_check(factor::den != 1)) count /= factor::den;
-  auto to =
-      To(safe_duration_cast::lossless_integral_conversion<typename To::rep>(
-          count, ec));
-  if (ec) throw_duration_error();
-  return to;
-#endif
-}
-
-template <typename To, typename FromRep, typename FromPeriod,
-          FMT_ENABLE_IF(std::is_floating_point<FromRep>::value&&
-                            std::is_floating_point<typename To::rep>::value)>
-auto duration_cast(std::chrono::duration<FromRep, FromPeriod> from) -> To {
+template <
+    typename To, typename FromRep, typename FromPeriod,
+    FMT_ENABLE_IF(is_same_arithmetic_type<FromRep, typename To::rep>::value)>
+auto fmt_duration_cast(std::chrono::duration<FromRep, FromPeriod> from) -> To {
 #if FMT_SAFE_DURATION_CAST
   // Throwing version of safe_duration_cast is only available for
   // integer to integer or float to float casts.
   int ec;
   To to = safe_duration_cast::safe_duration_cast<To>(from, ec);
-  if (ec) throw_duration_error();
+  if (ec) FMT_THROW(format_error("cannot format duration"));
   return to;
 #else
   // Standard duration cast, may overflow.
@@ -504,28 +491,22 @@ auto duration_cast(std::chrono::duration<FromRep, FromPeriod> from) -> To {
 template <
     typename To, typename FromRep, typename FromPeriod,
     FMT_ENABLE_IF(!is_same_arithmetic_type<FromRep, typename To::rep>::value)>
-auto duration_cast(std::chrono::duration<FromRep, FromPeriod> from) -> To {
+auto fmt_duration_cast(std::chrono::duration<FromRep, FromPeriod> from) -> To {
   // Mixed integer <-> float cast is not supported by safe_duration_cast.
   return std::chrono::duration_cast<To>(from);
 }
 
 template <typename Duration>
-auto to_time_t(sys_time<Duration> time_point) -> std::time_t {
+auto to_time_t(
+    std::chrono::time_point<std::chrono::system_clock, Duration> time_point)
+    -> std::time_t {
   // Cannot use std::chrono::system_clock::to_time_t since this would first
   // require a cast to std::chrono::system_clock::time_point, which could
   // overflow.
-  return detail::duration_cast<std::chrono::duration<std::time_t>>(
+  return fmt_duration_cast<std::chrono::duration<std::time_t>>(
              time_point.time_since_epoch())
       .count();
 }
-
-// Workaround a bug in libstdc++ which sets __cpp_lib_chrono to 201907 without
-// providing current_zone(): https://github.com/fmtlib/fmt/issues/4160.
-template <typename T> FMT_CONSTEXPR auto has_current_zone() -> bool {
-  using namespace std::chrono;
-  using namespace fmt_detail;
-  return !std::is_same<decltype(current_zone()), fmt_detail::time_zone*>::value;
-}
 }  // namespace detail
 
 FMT_BEGIN_EXPORT
@@ -540,24 +521,24 @@ inline auto localtime(std::time_t time) -> std::tm {
     std::time_t time_;
     std::tm tm_;
 
-    inline dispatcher(std::time_t t) : time_(t) {}
+    dispatcher(std::time_t t) : time_(t) {}
 
-    inline auto run() -> bool {
+    auto run() -> bool {
       using namespace fmt::detail;
       return handle(localtime_r(&time_, &tm_));
     }
 
-    inline auto handle(std::tm* tm) -> bool { return tm != nullptr; }
+    auto handle(std::tm* tm) -> bool { return tm != nullptr; }
 
-    inline auto handle(detail::null<>) -> bool {
+    auto handle(detail::null<>) -> bool {
       using namespace fmt::detail;
       return fallback(localtime_s(&tm_, &time_));
     }
 
-    inline auto fallback(int res) -> bool { return res == 0; }
+    auto fallback(int res) -> bool { return res == 0; }
 
 #if !FMT_MSC_VERSION
-    inline auto fallback(detail::null<>) -> bool {
+    auto fallback(detail::null<>) -> bool {
       using namespace fmt::detail;
       std::tm* tm = std::localtime(&time_);
       if (tm) tm_ = *tm;
@@ -572,12 +553,10 @@ inline auto localtime(std::time_t time) -> std::tm {
 }
 
 #if FMT_USE_LOCAL_TIME
-template <typename Duration,
-          FMT_ENABLE_IF(detail::has_current_zone<Duration>())>
+template <typename Duration>
 inline auto localtime(std::chrono::local_time<Duration> time) -> std::tm {
-  using namespace std::chrono;
-  using namespace fmt_detail;
-  return localtime(detail::to_time_t(current_zone()->to_sys<Duration>(time)));
+  return localtime(
+      detail::to_time_t(std::chrono::current_zone()->to_sys(time)));
 }
 #endif
 
@@ -591,24 +570,24 @@ inline auto gmtime(std::time_t time) -> std::tm {
     std::time_t time_;
     std::tm tm_;
 
-    inline dispatcher(std::time_t t) : time_(t) {}
+    dispatcher(std::time_t t) : time_(t) {}
 
-    inline auto run() -> bool {
+    auto run() -> bool {
       using namespace fmt::detail;
       return handle(gmtime_r(&time_, &tm_));
     }
 
-    inline auto handle(std::tm* tm) -> bool { return tm != nullptr; }
+    auto handle(std::tm* tm) -> bool { return tm != nullptr; }
 
-    inline auto handle(detail::null<>) -> bool {
+    auto handle(detail::null<>) -> bool {
       using namespace fmt::detail;
       return fallback(gmtime_s(&tm_, &time_));
     }
 
-    inline auto fallback(int res) -> bool { return res == 0; }
+    auto fallback(int res) -> bool { return res == 0; }
 
 #if !FMT_MSC_VERSION
-    inline auto fallback(detail::null<>) -> bool {
+    auto fallback(detail::null<>) -> bool {
       std::tm* tm = std::gmtime(&time_);
       if (tm) tm_ = *tm;
       return tm != nullptr;
@@ -622,7 +601,9 @@ inline auto gmtime(std::time_t time) -> std::tm {
 }
 
 template <typename Duration>
-inline auto gmtime(sys_time<Duration> time_point) -> std::tm {
+inline auto gmtime(
+    std::chrono::time_point<std::chrono::system_clock, Duration> time_point)
+    -> std::tm {
   return gmtime(detail::to_time_t(time_point));
 }
 
@@ -668,8 +649,7 @@ FMT_CONSTEXPR inline auto get_units() -> const char* {
   if (std::is_same<Period, std::femto>::value) return "fs";
   if (std::is_same<Period, std::pico>::value) return "ps";
   if (std::is_same<Period, std::nano>::value) return "ns";
-  if (std::is_same<Period, std::micro>::value)
-    return detail::use_utf8 ? "µs" : "us";
+  if (std::is_same<Period, std::micro>::value) return "µs";
   if (std::is_same<Period, std::milli>::value) return "ms";
   if (std::is_same<Period, std::centi>::value) return "cs";
   if (std::is_same<Period, std::deci>::value) return "ds";
@@ -748,7 +728,9 @@ FMT_CONSTEXPR auto parse_chrono_format(const Char* begin, const Char* end,
     if (ptr == end) FMT_THROW(format_error("invalid format"));
     c = *ptr++;
     switch (c) {
-    case '%': handler.on_text(ptr - 1, ptr); break;
+    case '%':
+      handler.on_text(ptr - 1, ptr);
+      break;
     case 'n': {
       const Char newline[] = {'\n'};
       handler.on_text(newline, newline + 1);
@@ -760,21 +742,45 @@ FMT_CONSTEXPR auto parse_chrono_format(const Char* begin, const Char* end,
       break;
     }
     // Year:
-    case 'Y': handler.on_year(numeric_system::standard, pad); break;
-    case 'y': handler.on_short_year(numeric_system::standard); break;
-    case 'C': handler.on_century(numeric_system::standard); break;
-    case 'G': handler.on_iso_week_based_year(); break;
-    case 'g': handler.on_iso_week_based_short_year(); break;
+    case 'Y':
+      handler.on_year(numeric_system::standard);
+      break;
+    case 'y':
+      handler.on_short_year(numeric_system::standard);
+      break;
+    case 'C':
+      handler.on_century(numeric_system::standard);
+      break;
+    case 'G':
+      handler.on_iso_week_based_year();
+      break;
+    case 'g':
+      handler.on_iso_week_based_short_year();
+      break;
     // Day of the week:
-    case 'a': handler.on_abbr_weekday(); break;
-    case 'A': handler.on_full_weekday(); break;
-    case 'w': handler.on_dec0_weekday(numeric_system::standard); break;
-    case 'u': handler.on_dec1_weekday(numeric_system::standard); break;
+    case 'a':
+      handler.on_abbr_weekday();
+      break;
+    case 'A':
+      handler.on_full_weekday();
+      break;
+    case 'w':
+      handler.on_dec0_weekday(numeric_system::standard);
+      break;
+    case 'u':
+      handler.on_dec1_weekday(numeric_system::standard);
+      break;
     // Month:
     case 'b':
-    case 'h': handler.on_abbr_month(); break;
-    case 'B': handler.on_full_month(); break;
-    case 'm': handler.on_dec_month(numeric_system::standard, pad); break;
+    case 'h':
+      handler.on_abbr_month();
+      break;
+    case 'B':
+      handler.on_full_month();
+      break;
+    case 'm':
+      handler.on_dec_month(numeric_system::standard);
+      break;
     // Day of the year/month:
     case 'U':
       handler.on_dec0_week_of_year(numeric_system::standard, pad);
@@ -782,44 +788,99 @@ FMT_CONSTEXPR auto parse_chrono_format(const Char* begin, const Char* end,
     case 'W':
       handler.on_dec1_week_of_year(numeric_system::standard, pad);
       break;
-    case 'V': handler.on_iso_week_of_year(numeric_system::standard, pad); break;
-    case 'j': handler.on_day_of_year(pad); break;
-    case 'd': handler.on_day_of_month(numeric_system::standard, pad); break;
+    case 'V':
+      handler.on_iso_week_of_year(numeric_system::standard, pad);
+      break;
+    case 'j':
+      handler.on_day_of_year();
+      break;
+    case 'd':
+      handler.on_day_of_month(numeric_system::standard, pad);
+      break;
     case 'e':
       handler.on_day_of_month(numeric_system::standard, pad_type::space);
       break;
     // Hour, minute, second:
-    case 'H': handler.on_24_hour(numeric_system::standard, pad); break;
-    case 'I': handler.on_12_hour(numeric_system::standard, pad); break;
-    case 'M': handler.on_minute(numeric_system::standard, pad); break;
-    case 'S': handler.on_second(numeric_system::standard, pad); break;
+    case 'H':
+      handler.on_24_hour(numeric_system::standard, pad);
+      break;
+    case 'I':
+      handler.on_12_hour(numeric_system::standard, pad);
+      break;
+    case 'M':
+      handler.on_minute(numeric_system::standard, pad);
+      break;
+    case 'S':
+      handler.on_second(numeric_system::standard, pad);
+      break;
     // Other:
-    case 'c': handler.on_datetime(numeric_system::standard); break;
-    case 'x': handler.on_loc_date(numeric_system::standard); break;
-    case 'X': handler.on_loc_time(numeric_system::standard); break;
-    case 'D': handler.on_us_date(); break;
-    case 'F': handler.on_iso_date(); break;
-    case 'r': handler.on_12_hour_time(); break;
-    case 'R': handler.on_24_hour_time(); break;
-    case 'T': handler.on_iso_time(); break;
-    case 'p': handler.on_am_pm(); break;
-    case 'Q': handler.on_duration_value(); break;
-    case 'q': handler.on_duration_unit(); break;
-    case 'z': handler.on_utc_offset(numeric_system::standard); break;
-    case 'Z': handler.on_tz_name(); break;
+    case 'c':
+      handler.on_datetime(numeric_system::standard);
+      break;
+    case 'x':
+      handler.on_loc_date(numeric_system::standard);
+      break;
+    case 'X':
+      handler.on_loc_time(numeric_system::standard);
+      break;
+    case 'D':
+      handler.on_us_date();
+      break;
+    case 'F':
+      handler.on_iso_date();
+      break;
+    case 'r':
+      handler.on_12_hour_time();
+      break;
+    case 'R':
+      handler.on_24_hour_time();
+      break;
+    case 'T':
+      handler.on_iso_time();
+      break;
+    case 'p':
+      handler.on_am_pm();
+      break;
+    case 'Q':
+      handler.on_duration_value();
+      break;
+    case 'q':
+      handler.on_duration_unit();
+      break;
+    case 'z':
+      handler.on_utc_offset(numeric_system::standard);
+      break;
+    case 'Z':
+      handler.on_tz_name();
+      break;
     // Alternative representation:
     case 'E': {
       if (ptr == end) FMT_THROW(format_error("invalid format"));
       c = *ptr++;
       switch (c) {
-      case 'Y': handler.on_year(numeric_system::alternative, pad); break;
-      case 'y': handler.on_offset_year(); break;
-      case 'C': handler.on_century(numeric_system::alternative); break;
-      case 'c': handler.on_datetime(numeric_system::alternative); break;
-      case 'x': handler.on_loc_date(numeric_system::alternative); break;
-      case 'X': handler.on_loc_time(numeric_system::alternative); break;
-      case 'z': handler.on_utc_offset(numeric_system::alternative); break;
-      default:  FMT_THROW(format_error("invalid format"));
+      case 'Y':
+        handler.on_year(numeric_system::alternative);
+        break;
+      case 'y':
+        handler.on_offset_year();
+        break;
+      case 'C':
+        handler.on_century(numeric_system::alternative);
+        break;
+      case 'c':
+        handler.on_datetime(numeric_system::alternative);
+        break;
+      case 'x':
+        handler.on_loc_date(numeric_system::alternative);
+        break;
+      case 'X':
+        handler.on_loc_time(numeric_system::alternative);
+        break;
+      case 'z':
+        handler.on_utc_offset(numeric_system::alternative);
+        break;
+      default:
+        FMT_THROW(format_error("invalid format"));
       }
       break;
     }
@@ -827,8 +888,12 @@ FMT_CONSTEXPR auto parse_chrono_format(const Char* begin, const Char* end,
       if (ptr == end) FMT_THROW(format_error("invalid format"));
       c = *ptr++;
       switch (c) {
-      case 'y': handler.on_short_year(numeric_system::alternative); break;
-      case 'm': handler.on_dec_month(numeric_system::alternative, pad); break;
+      case 'y':
+        handler.on_short_year(numeric_system::alternative);
+        break;
+      case 'm':
+        handler.on_dec_month(numeric_system::alternative);
+        break;
       case 'U':
         handler.on_dec0_week_of_year(numeric_system::alternative, pad);
         break;
@@ -844,17 +909,33 @@ FMT_CONSTEXPR auto parse_chrono_format(const Char* begin, const Char* end,
       case 'e':
         handler.on_day_of_month(numeric_system::alternative, pad_type::space);
         break;
-      case 'w': handler.on_dec0_weekday(numeric_system::alternative); break;
-      case 'u': handler.on_dec1_weekday(numeric_system::alternative); break;
-      case 'H': handler.on_24_hour(numeric_system::alternative, pad); break;
-      case 'I': handler.on_12_hour(numeric_system::alternative, pad); break;
-      case 'M': handler.on_minute(numeric_system::alternative, pad); break;
-      case 'S': handler.on_second(numeric_system::alternative, pad); break;
-      case 'z': handler.on_utc_offset(numeric_system::alternative); break;
-      default:  FMT_THROW(format_error("invalid format"));
+      case 'w':
+        handler.on_dec0_weekday(numeric_system::alternative);
+        break;
+      case 'u':
+        handler.on_dec1_weekday(numeric_system::alternative);
+        break;
+      case 'H':
+        handler.on_24_hour(numeric_system::alternative, pad);
+        break;
+      case 'I':
+        handler.on_12_hour(numeric_system::alternative, pad);
+        break;
+      case 'M':
+        handler.on_minute(numeric_system::alternative, pad);
+        break;
+      case 'S':
+        handler.on_second(numeric_system::alternative, pad);
+        break;
+      case 'z':
+        handler.on_utc_offset(numeric_system::alternative);
+        break;
+      default:
+        FMT_THROW(format_error("invalid format"));
       }
       break;
-    default: FMT_THROW(format_error("invalid format"));
+    default:
+      FMT_THROW(format_error("invalid format"));
     }
     begin = ptr;
   }
@@ -866,7 +947,7 @@ template <typename Derived> struct null_chrono_spec_handler {
   FMT_CONSTEXPR void unsupported() {
     static_cast<Derived*>(this)->unsupported();
   }
-  FMT_CONSTEXPR void on_year(numeric_system, pad_type) { unsupported(); }
+  FMT_CONSTEXPR void on_year(numeric_system) { unsupported(); }
   FMT_CONSTEXPR void on_short_year(numeric_system) { unsupported(); }
   FMT_CONSTEXPR void on_offset_year() { unsupported(); }
   FMT_CONSTEXPR void on_century(numeric_system) { unsupported(); }
@@ -878,7 +959,7 @@ template <typename Derived> struct null_chrono_spec_handler {
   FMT_CONSTEXPR void on_dec1_weekday(numeric_system) { unsupported(); }
   FMT_CONSTEXPR void on_abbr_month() { unsupported(); }
   FMT_CONSTEXPR void on_full_month() { unsupported(); }
-  FMT_CONSTEXPR void on_dec_month(numeric_system, pad_type) { unsupported(); }
+  FMT_CONSTEXPR void on_dec_month(numeric_system) { unsupported(); }
   FMT_CONSTEXPR void on_dec0_week_of_year(numeric_system, pad_type) {
     unsupported();
   }
@@ -888,7 +969,7 @@ template <typename Derived> struct null_chrono_spec_handler {
   FMT_CONSTEXPR void on_iso_week_of_year(numeric_system, pad_type) {
     unsupported();
   }
-  FMT_CONSTEXPR void on_day_of_year(pad_type) { unsupported(); }
+  FMT_CONSTEXPR void on_day_of_year() { unsupported(); }
   FMT_CONSTEXPR void on_day_of_month(numeric_system, pad_type) {
     unsupported();
   }
@@ -912,13 +993,11 @@ template <typename Derived> struct null_chrono_spec_handler {
 };
 
 struct tm_format_checker : null_chrono_spec_handler<tm_format_checker> {
-  FMT_NORETURN inline void unsupported() {
-    FMT_THROW(format_error("no format"));
-  }
+  FMT_NORETURN void unsupported() { FMT_THROW(format_error("no format")); }
 
   template <typename Char>
   FMT_CONSTEXPR void on_text(const Char*, const Char*) {}
-  FMT_CONSTEXPR void on_year(numeric_system, pad_type) {}
+  FMT_CONSTEXPR void on_year(numeric_system) {}
   FMT_CONSTEXPR void on_short_year(numeric_system) {}
   FMT_CONSTEXPR void on_offset_year() {}
   FMT_CONSTEXPR void on_century(numeric_system) {}
@@ -930,11 +1009,11 @@ struct tm_format_checker : null_chrono_spec_handler<tm_format_checker> {
   FMT_CONSTEXPR void on_dec1_weekday(numeric_system) {}
   FMT_CONSTEXPR void on_abbr_month() {}
   FMT_CONSTEXPR void on_full_month() {}
-  FMT_CONSTEXPR void on_dec_month(numeric_system, pad_type) {}
+  FMT_CONSTEXPR void on_dec_month(numeric_system) {}
   FMT_CONSTEXPR void on_dec0_week_of_year(numeric_system, pad_type) {}
   FMT_CONSTEXPR void on_dec1_week_of_year(numeric_system, pad_type) {}
   FMT_CONSTEXPR void on_iso_week_of_year(numeric_system, pad_type) {}
-  FMT_CONSTEXPR void on_day_of_year(pad_type) {}
+  FMT_CONSTEXPR void on_day_of_year() {}
   FMT_CONSTEXPR void on_day_of_month(numeric_system, pad_type) {}
   FMT_CONSTEXPR void on_24_hour(numeric_system, pad_type) {}
   FMT_CONSTEXPR void on_12_hour(numeric_system, pad_type) {}
@@ -991,14 +1070,15 @@ template <typename T>
 struct has_member_data_tm_zone<T, void_t<decltype(T::tm_zone)>>
     : std::true_type {};
 
+#if FMT_USE_TZSET
 inline void tzset_once() {
-  static bool init = []() {
-    using namespace fmt_detail;
+  static bool init = []() -> bool {
     _tzset();
-    return false;
+    return true;
   }();
   ignore_unused(init);
 }
+#endif
 
 // Converts value to Int and checks that it's in the range [0, upper).
 template <typename T, typename Int, FMT_ENABLE_IF(std::is_integral<T>::value)>
@@ -1049,16 +1129,16 @@ void write_fractional_seconds(OutputIt& out, Duration d, int precision = -1) {
   using subsecond_precision = std::chrono::duration<
       typename std::common_type<typename Duration::rep,
                                 std::chrono::seconds::rep>::type,
-      std::ratio<1, pow10(num_fractional_digits)>>;
+      std::ratio<1, detail::pow10(num_fractional_digits)>>;
 
-  const auto fractional = d - detail::duration_cast<std::chrono::seconds>(d);
+  const auto fractional = d - fmt_duration_cast<std::chrono::seconds>(d);
   const auto subseconds =
       std::chrono::treat_as_floating_point<
           typename subsecond_precision::rep>::value
           ? fractional.count()
-          : detail::duration_cast<subsecond_precision>(fractional).count();
+          : fmt_duration_cast<subsecond_precision>(fractional).count();
   auto n = static_cast<uint32_or_64_or_128_t<long long>>(subseconds);
-  const int num_digits = count_digits(n);
+  const int num_digits = detail::count_digits(n);
 
   int leading_zeroes = (std::max)(0, num_fractional_digits - num_digits);
   if (precision < 0) {
@@ -1067,21 +1147,23 @@ void write_fractional_seconds(OutputIt& out, Duration d, int precision = -1) {
                         std::chrono::seconds::period>::value) {
       *out++ = '.';
       out = detail::fill_n(out, leading_zeroes, '0');
-      out = format_decimal<Char>(out, n, num_digits);
+      out = format_decimal<Char>(out, n, num_digits).end;
     }
   } else if (precision > 0) {
     *out++ = '.';
-    leading_zeroes = min_of(leading_zeroes, precision);
+    leading_zeroes = (std::min)(leading_zeroes, precision);
     int remaining = precision - leading_zeroes;
     out = detail::fill_n(out, leading_zeroes, '0');
     if (remaining < num_digits) {
       int num_truncated_digits = num_digits - remaining;
-      n /= to_unsigned(pow10(to_unsigned(num_truncated_digits)));
-      if (n != 0) out = format_decimal<Char>(out, n, remaining);
+      n /= to_unsigned(detail::pow10(to_unsigned(num_truncated_digits)));
+      if (n) {
+        out = format_decimal<Char>(out, n, remaining).end;
+      }
       return;
     }
-    if (n != 0) {
-      out = format_decimal<Char>(out, n, num_digits);
+    if (n) {
+      out = format_decimal<Char>(out, n, num_digits).end;
       remaining -= num_digits;
     }
     out = detail::fill_n(out, remaining, '0');
@@ -1225,28 +1307,30 @@ class tm_writer {
     }
   }
 
-  void write_year_extended(long long year, pad_type pad) {
+  void write_year_extended(long long year) {
     // At least 4 characters.
     int width = 4;
-    bool negative = year < 0;
-    if (negative) {
+    if (year < 0) {
+      *out_++ = '-';
       year = 0 - year;
       --width;
     }
     uint32_or_64_or_128_t<long long> n = to_unsigned(year);
     const int num_digits = count_digits(n);
-    if (negative && pad == pad_type::zero) *out_++ = '-';
-    if (width > num_digits) {
-      out_ = detail::write_padding(out_, pad, width - num_digits);
-    }
-    if (negative && pad != pad_type::zero) *out_++ = '-';
-    out_ = format_decimal<Char>(out_, n, num_digits);
+    if (width > num_digits)
+      out_ = detail::fill_n(out_, width - num_digits, '0');
+    out_ = format_decimal<Char>(out_, n, num_digits).end;
   }
-  void write_year(long long year, pad_type pad) {
-    write_year_extended(year, pad);
+  void write_year(long long year) {
+    if (year >= 0 && year < 10000) {
+      write2(static_cast<int>(year / 100));
+      write2(static_cast<int>(year % 100));
+    } else {
+      write_year_extended(year);
+    }
   }
 
-  void write_utc_offset(long long offset, numeric_system ns) {
+  void write_utc_offset(long offset, numeric_system ns) {
     if (offset < 0) {
       *out_++ = '-';
       offset = -offset;
@@ -1258,7 +1342,6 @@ class tm_writer {
     if (ns != numeric_system::standard) *out_++ = ':';
     write2(static_cast<int>(offset % 60));
   }
-
   template <typename T, FMT_ENABLE_IF(has_member_data_tm_gmtoff<T>::value)>
   void format_utc_offset_impl(const T& tm, numeric_system ns) {
     write_utc_offset(tm.tm_gmtoff, ns);
@@ -1266,7 +1349,9 @@ class tm_writer {
   template <typename T, FMT_ENABLE_IF(!has_member_data_tm_gmtoff<T>::value)>
   void format_utc_offset_impl(const T& tm, numeric_system ns) {
 #if defined(_WIN32) && defined(_UCRT)
+#  if FMT_USE_TZSET
     tzset_once();
+#  endif
     long offset = 0;
     _get_timezone(&offset);
     if (tm.tm_isdst) {
@@ -1283,7 +1368,7 @@ class tm_writer {
     std::time_t gt = std::mktime(&gtm);
     std::tm ltm = gmtime(gt);
     std::time_t lt = std::mktime(&ltm);
-    long long offset = gt - lt;
+    long offset = gt - lt;
     write_utc_offset(offset, ns);
 #endif
   }
@@ -1367,7 +1452,7 @@ class tm_writer {
       *out_++ = ' ';
       on_iso_time();
       *out_++ = ' ';
-      on_year(numeric_system::standard, pad_type::space);
+      on_year(numeric_system::standard);
     } else {
       format_localized('c', ns == numeric_system::standard ? '\0' : 'E');
     }
@@ -1396,10 +1481,10 @@ class tm_writer {
     char buf[10];
     size_t offset = 0;
     if (year >= 0 && year < 10000) {
-      write2digits(buf, static_cast<size_t>(year / 100));
+      copy2(buf, digits2(static_cast<size_t>(year / 100)));
     } else {
       offset = 4;
-      write_year_extended(year, pad_type::zero);
+      write_year_extended(year);
       year = 0;
     }
     write_digit2_separated(buf + 2, static_cast<unsigned>(year % 100),
@@ -1411,9 +1496,9 @@ class tm_writer {
   void on_utc_offset(numeric_system ns) { format_utc_offset_impl(tm_, ns); }
   void on_tz_name() { format_tz_name_impl(tm_); }
 
-  void on_year(numeric_system ns, pad_type pad) {
+  void on_year(numeric_system ns) {
     if (is_classic_ || ns == numeric_system::standard)
-      return write_year(tm_year(), pad);
+      return write_year(tm_year());
     format_localized('Y', 'E');
   }
   void on_short_year(numeric_system ns) {
@@ -1444,9 +1529,9 @@ class tm_writer {
     }
   }
 
-  void on_dec_month(numeric_system ns, pad_type pad) {
+  void on_dec_month(numeric_system ns) {
     if (is_classic_ || ns == numeric_system::standard)
-      return write2(tm_mon() + 1, pad);
+      return write2(tm_mon() + 1);
     format_localized('m', 'O');
   }
 
@@ -1473,24 +1558,16 @@ class tm_writer {
     format_localized('V', 'O');
   }
 
-  void on_iso_week_based_year() {
-    write_year(tm_iso_week_year(), pad_type::zero);
-  }
+  void on_iso_week_based_year() { write_year(tm_iso_week_year()); }
   void on_iso_week_based_short_year() {
     write2(split_year_lower(tm_iso_week_year()));
   }
 
-  void on_day_of_year(pad_type pad) {
+  void on_day_of_year() {
     auto yday = tm_yday() + 1;
-    auto digit1 = yday / 100;
-    if (digit1 != 0) {
-      write1(digit1);
-    } else {
-      out_ = detail::write_padding(out_, pad);
-    }
-    write2(yday % 100, pad);
+    write1(yday / 100);
+    write2(yday % 100);
   }
-
   void on_day_of_month(numeric_system ns, pad_type pad) {
     if (is_classic_ || ns == numeric_system::standard)
       return write2(tm_mday(), pad);
@@ -1522,7 +1599,7 @@ class tm_writer {
           write_floating_seconds(buf, *subsecs_);
           if (buf.size() > 1) {
             // Remove the leading "0", write something like ".123".
-            out_ = copy<Char>(buf.begin() + 1, buf.end(), out_);
+            out_ = std::copy(buf.begin() + 1, buf.end(), out_);
           }
         } else {
           write_fractional_seconds<Char>(out_, *subsecs_);
@@ -1574,11 +1651,11 @@ class tm_writer {
 struct chrono_format_checker : null_chrono_spec_handler<chrono_format_checker> {
   bool has_precision_integral = false;
 
-  FMT_NORETURN inline void unsupported() { FMT_THROW(format_error("no date")); }
+  FMT_NORETURN void unsupported() { FMT_THROW(format_error("no date")); }
 
   template <typename Char>
   FMT_CONSTEXPR void on_text(const Char*, const Char*) {}
-  FMT_CONSTEXPR void on_day_of_year(pad_type) {}
+  FMT_CONSTEXPR void on_day_of_year() {}
   FMT_CONSTEXPR void on_24_hour(numeric_system, pad_type) {}
   FMT_CONSTEXPR void on_12_hour(numeric_system, pad_type) {}
   FMT_CONSTEXPR void on_minute(numeric_system, pad_type) {}
@@ -1588,8 +1665,9 @@ struct chrono_format_checker : null_chrono_spec_handler<chrono_format_checker> {
   FMT_CONSTEXPR void on_iso_time() {}
   FMT_CONSTEXPR void on_am_pm() {}
   FMT_CONSTEXPR void on_duration_value() const {
-    if (has_precision_integral)
+    if (has_precision_integral) {
       FMT_THROW(format_error("precision not allowed for this argument type"));
+    }
   }
   FMT_CONSTEXPR void on_duration_unit() {}
 };
@@ -1629,17 +1707,17 @@ inline auto get_milliseconds(std::chrono::duration<Rep, Period> d)
 #if FMT_SAFE_DURATION_CAST
   using CommonSecondsType =
       typename std::common_type<decltype(d), std::chrono::seconds>::type;
-  const auto d_as_common = detail::duration_cast<CommonSecondsType>(d);
+  const auto d_as_common = fmt_duration_cast<CommonSecondsType>(d);
   const auto d_as_whole_seconds =
-      detail::duration_cast<std::chrono::seconds>(d_as_common);
+      fmt_duration_cast<std::chrono::seconds>(d_as_common);
   // this conversion should be nonproblematic
   const auto diff = d_as_common - d_as_whole_seconds;
   const auto ms =
-      detail::duration_cast<std::chrono::duration<Rep, std::milli>>(diff);
+      fmt_duration_cast<std::chrono::duration<Rep, std::milli>>(diff);
   return ms;
 #else
-  auto s = detail::duration_cast<std::chrono::seconds>(d);
-  return detail::duration_cast<std::chrono::milliseconds>(d - s);
+  auto s = fmt_duration_cast<std::chrono::seconds>(d);
+  return fmt_duration_cast<std::chrono::milliseconds>(d - s);
 #endif
 }
 
@@ -1654,14 +1732,14 @@ template <typename Char, typename Rep, typename OutputIt,
 auto format_duration_value(OutputIt out, Rep val, int precision) -> OutputIt {
   auto specs = format_specs();
   specs.precision = precision;
-  specs.set_type(precision >= 0 ? presentation_type::fixed
-                                : presentation_type::general);
+  specs.type =
+      precision >= 0 ? presentation_type::fixed : presentation_type::general;
   return write<Char>(out, val, specs);
 }
 
 template <typename Char, typename OutputIt>
 auto copy_unit(string_view unit, OutputIt out, Char) -> OutputIt {
-  return copy<Char>(unit.begin(), unit.end(), out);
+  return std::copy(unit.begin(), unit.end(), out);
 }
 
 template <typename OutputIt>
@@ -1669,7 +1747,7 @@ auto copy_unit(string_view unit, OutputIt out, wchar_t) -> OutputIt {
   // 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 copy<wchar_t>(u.c_str(), u.c_str() + u.size(), out);
+  return std::copy(u.c_str(), u.c_str() + u.size(), out);
 }
 
 template <typename Char, typename Period, typename OutputIt>
@@ -1695,14 +1773,16 @@ class get_locale {
   bool has_locale_ = false;
 
  public:
-  inline get_locale(bool localized, locale_ref loc) : has_locale_(localized) {
+  get_locale(bool localized, locale_ref loc) : has_locale_(localized) {
+#ifndef FMT_STATIC_THOUSANDS_SEPARATOR
     if (localized)
       ::new (&locale_) std::locale(loc.template get<std::locale>());
+#endif
   }
-  inline ~get_locale() {
+  ~get_locale() {
     if (has_locale_) locale_.~locale();
   }
-  inline operator const std::locale&() const {
+  operator const std::locale&() const {
     return has_locale_ ? locale_ : get_classic_locale();
   }
 };
@@ -1741,7 +1821,7 @@ struct chrono_formatter {
     // this may overflow and/or the result may not fit in the
     // target type.
     // might need checked conversion (rep!=Rep)
-    s = detail::duration_cast<seconds>(std::chrono::duration<rep, Period>(val));
+    s = fmt_duration_cast<seconds>(std::chrono::duration<rep, Period>(val));
   }
 
   // returns true if nan or inf, writes to out.
@@ -1801,7 +1881,7 @@ struct chrono_formatter {
     if (width > num_digits) {
       out = detail::write_padding(out, pad, width - num_digits);
     }
-    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); }
@@ -1818,7 +1898,7 @@ struct chrono_formatter {
   }
 
   void on_text(const char_type* begin, const char_type* end) {
-    copy<char_type>(begin, end, out);
+    std::copy(begin, end, out);
   }
 
   // These are not implemented because durations don't have date information.
@@ -1835,19 +1915,19 @@ struct chrono_formatter {
   void on_iso_date() {}
   void on_utc_offset(numeric_system) {}
   void on_tz_name() {}
-  void on_year(numeric_system, pad_type) {}
+  void on_year(numeric_system) {}
   void on_short_year(numeric_system) {}
   void on_offset_year() {}
   void on_century(numeric_system) {}
   void on_iso_week_based_year() {}
   void on_iso_week_based_short_year() {}
-  void on_dec_month(numeric_system, pad_type) {}
+  void on_dec_month(numeric_system) {}
   void on_dec0_week_of_year(numeric_system, pad_type) {}
   void on_dec1_week_of_year(numeric_system, pad_type) {}
   void on_iso_week_of_year(numeric_system, pad_type) {}
   void on_day_of_month(numeric_system, pad_type) {}
 
-  void on_day_of_year(pad_type) {
+  void on_day_of_year() {
     if (handle_nan_inf()) return;
     write(days(), 0);
   }
@@ -1891,7 +1971,7 @@ struct chrono_formatter {
         if (buf.size() < 2 || buf[1] == '.') {
           out = detail::write_padding(out, pad);
         }
-        out = copy<char_type>(buf.begin(), buf.end(), out);
+        out = std::copy(buf.begin(), buf.end(), out);
       } else {
         write(second(), 2, pad);
         write_fractional_seconds<char_type>(
@@ -2020,7 +2100,8 @@ struct formatter<weekday, Char> : private formatter<std::tm, Char> {
   bool use_tm_formatter_ = false;
 
  public:
-  FMT_CONSTEXPR auto parse(parse_context<Char>& ctx) -> const Char* {
+  FMT_CONSTEXPR auto parse(basic_format_parse_context<Char>& ctx)
+      -> decltype(ctx.begin()) {
     auto it = ctx.begin(), end = ctx.end();
     if (it != end && *it == 'L') {
       ++it;
@@ -2049,7 +2130,8 @@ struct formatter<day, Char> : private formatter<std::tm, Char> {
   bool use_tm_formatter_ = false;
 
  public:
-  FMT_CONSTEXPR auto parse(parse_context<Char>& ctx) -> const Char* {
+  FMT_CONSTEXPR auto parse(basic_format_parse_context<Char>& ctx)
+      -> decltype(ctx.begin()) {
     auto it = ctx.begin(), end = ctx.end();
     use_tm_formatter_ = it != end && *it != '}';
     return use_tm_formatter_ ? formatter<std::tm, Char>::parse(ctx) : it;
@@ -2074,7 +2156,8 @@ struct formatter<month, Char> : private formatter<std::tm, Char> {
   bool use_tm_formatter_ = false;
 
  public:
-  FMT_CONSTEXPR auto parse(parse_context<Char>& ctx) -> const Char* {
+  FMT_CONSTEXPR auto parse(basic_format_parse_context<Char>& ctx)
+      -> decltype(ctx.begin()) {
     auto it = ctx.begin(), end = ctx.end();
     if (it != end && *it == 'L') {
       ++it;
@@ -2103,7 +2186,8 @@ struct formatter<year, Char> : private formatter<std::tm, Char> {
   bool use_tm_formatter_ = false;
 
  public:
-  FMT_CONSTEXPR auto parse(parse_context<Char>& ctx) -> const Char* {
+  FMT_CONSTEXPR auto parse(basic_format_parse_context<Char>& ctx)
+      -> decltype(ctx.begin()) {
     auto it = ctx.begin(), end = ctx.end();
     use_tm_formatter_ = it != end && *it != '}';
     return use_tm_formatter_ ? formatter<std::tm, Char>::parse(ctx) : it;
@@ -2116,7 +2200,7 @@ struct formatter<year, Char> : private formatter<std::tm, Char> {
     if (use_tm_formatter_) return formatter<std::tm, Char>::format(time, ctx);
     detail::get_locale loc(false, ctx.locale());
     auto w = detail::tm_writer<decltype(ctx.out()), Char>(loc, ctx.out(), time);
-    w.on_year(detail::numeric_system::standard, detail::pad_type::zero);
+    w.on_year(detail::numeric_system::standard);
     return w.out();
   }
 };
@@ -2127,7 +2211,8 @@ struct formatter<year_month_day, Char> : private formatter<std::tm, Char> {
   bool use_tm_formatter_ = false;
 
  public:
-  FMT_CONSTEXPR auto parse(parse_context<Char>& ctx) -> const Char* {
+  FMT_CONSTEXPR auto parse(basic_format_parse_context<Char>& ctx)
+      -> decltype(ctx.begin()) {
     auto it = ctx.begin(), end = ctx.end();
     use_tm_formatter_ = it != end && *it != '}';
     return use_tm_formatter_ ? formatter<std::tm, Char>::parse(ctx) : it;
@@ -2155,33 +2240,32 @@ struct formatter<std::chrono::duration<Rep, Period>, Char> {
   detail::arg_ref<Char> width_ref_;
   detail::arg_ref<Char> precision_ref_;
   bool localized_ = false;
-  basic_string_view<Char> fmt_;
+  basic_string_view<Char> format_str_;
 
  public:
-  FMT_CONSTEXPR auto parse(parse_context<Char>& ctx) -> const Char* {
+  FMT_CONSTEXPR auto parse(basic_format_parse_context<Char>& ctx)
+      -> decltype(ctx.begin()) {
     auto it = ctx.begin(), end = ctx.end();
     if (it == end || *it == '}') return it;
 
     it = detail::parse_align(it, end, specs_);
     if (it == end) return it;
 
-    Char c = *it;
-    if ((c >= '0' && c <= '9') || c == '{') {
-      it = detail::parse_width(it, end, specs_, width_ref_, ctx);
-      if (it == end) return it;
-    }
+    it = detail::parse_dynamic_spec(it, end, specs_.width, width_ref_, ctx);
+    if (it == end) return it;
 
     auto checker = detail::chrono_format_checker();
     if (*it == '.') {
       checker.has_precision_integral = !std::is_floating_point<Rep>::value;
-      it = detail::parse_precision(it, end, specs_, precision_ref_, ctx);
+      it = detail::parse_precision(it, end, specs_.precision, precision_ref_,
+                                   ctx);
     }
     if (it != end && *it == 'L') {
       localized_ = true;
       ++it;
     }
     end = detail::parse_chrono_format(it, end, checker);
-    fmt_ = {it, detail::to_unsigned(end - it)};
+    format_str_ = {it, detail::to_unsigned(end - it)};
     return end;
   }
 
@@ -2191,15 +2275,15 @@ struct formatter<std::chrono::duration<Rep, Period>, Char> {
     auto specs = specs_;
     auto precision = specs.precision;
     specs.precision = -1;
-    auto begin = fmt_.begin(), end = fmt_.end();
+    auto begin = format_str_.begin(), end = format_str_.end();
     // As a possible future optimization, we could avoid extra copying if width
     // is not specified.
     auto buf = basic_memory_buffer<Char>();
-    auto out = basic_appender<Char>(buf);
-    detail::handle_dynamic_spec(specs.dynamic_width(), specs.width, width_ref_,
-                                ctx);
-    detail::handle_dynamic_spec(specs.dynamic_precision(), precision,
-                                precision_ref_, ctx);
+    auto out = std::back_inserter(buf);
+    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 = detail::format_duration_value<Char>(out, d.count(), precision);
       detail::format_duration_unit<Char, Period>(out);
@@ -2216,68 +2300,16 @@ struct formatter<std::chrono::duration<Rep, Period>, Char> {
   }
 };
 
-template <typename Char> struct formatter<std::tm, Char> {
- private:
-  format_specs specs_;
-  detail::arg_ref<Char> width_ref_;
-
- protected:
-  basic_string_view<Char> fmt_;
-
-  template <typename Duration, typename FormatContext>
-  auto do_format(const std::tm& tm, FormatContext& ctx,
-                 const Duration* subsecs) const -> decltype(ctx.out()) {
-    auto specs = specs_;
-    auto buf = basic_memory_buffer<Char>();
-    auto out = basic_appender<Char>(buf);
-    detail::handle_dynamic_spec(specs.dynamic_width(), specs.width, width_ref_,
-                                ctx);
-
-    auto loc_ref = ctx.locale();
-    detail::get_locale loc(static_cast<bool>(loc_ref), loc_ref);
-    auto w =
-        detail::tm_writer<decltype(out), Char, Duration>(loc, out, tm, subsecs);
-    detail::parse_chrono_format(fmt_.begin(), fmt_.end(), w);
-    return detail::write(
-        ctx.out(), basic_string_view<Char>(buf.data(), buf.size()), specs);
-  }
-
- public:
-  FMT_CONSTEXPR auto parse(parse_context<Char>& ctx) -> const Char* {
-    auto it = ctx.begin(), end = ctx.end();
-    if (it == end || *it == '}') return it;
-
-    it = detail::parse_align(it, end, specs_);
-    if (it == end) return it;
-
-    Char c = *it;
-    if ((c >= '0' && c <= '9') || c == '{') {
-      it = detail::parse_width(it, end, specs_, width_ref_, ctx);
-      if (it == end) return it;
-    }
-
-    end = detail::parse_chrono_format(it, end, detail::tm_format_checker());
-    // Replace the default format string only if the new spec is not empty.
-    if (end != it) fmt_ = {it, detail::to_unsigned(end - it)};
-    return end;
-  }
-
-  template <typename FormatContext>
-  auto format(const std::tm& tm, FormatContext& ctx) const
-      -> decltype(ctx.out()) {
-    return do_format<std::chrono::seconds>(tm, ctx, nullptr);
-  }
-};
-
 template <typename Char, typename Duration>
-struct formatter<sys_time<Duration>, Char> : formatter<std::tm, Char> {
+struct formatter<std::chrono::time_point<std::chrono::system_clock, Duration>,
+                 Char> : formatter<std::tm, Char> {
   FMT_CONSTEXPR formatter() {
-    this->fmt_ = detail::string_literal<Char, '%', 'F', ' ', '%', 'T'>();
+    this->format_str_ = detail::string_literal<Char, '%', 'F', ' ', '%', 'T'>{};
   }
 
   template <typename FormatContext>
-  auto format(sys_time<Duration> val, FormatContext& ctx) const
-      -> decltype(ctx.out()) {
+  auto format(std::chrono::time_point<std::chrono::system_clock, Duration> val,
+              FormatContext& ctx) const -> decltype(ctx.out()) {
     std::tm tm = gmtime(val);
     using period = typename Duration::period;
     if (detail::const_check(
@@ -2286,49 +2318,111 @@ struct formatter<sys_time<Duration>, Char> : formatter<std::tm, Char> {
       return formatter<std::tm, Char>::format(tm, ctx);
     }
     Duration epoch = val.time_since_epoch();
-    Duration subsecs = detail::duration_cast<Duration>(
-        epoch - detail::duration_cast<std::chrono::seconds>(epoch));
+    Duration subsecs = detail::fmt_duration_cast<Duration>(
+        epoch - detail::fmt_duration_cast<std::chrono::seconds>(epoch));
     if (subsecs.count() < 0) {
-      auto second = detail::duration_cast<Duration>(std::chrono::seconds(1));
+      auto second =
+          detail::fmt_duration_cast<Duration>(std::chrono::seconds(1));
       if (tm.tm_sec != 0)
         --tm.tm_sec;
       else
         tm = gmtime(val - second);
-      subsecs += detail::duration_cast<Duration>(std::chrono::seconds(1));
+      subsecs += detail::fmt_duration_cast<Duration>(std::chrono::seconds(1));
     }
     return formatter<std::tm, Char>::do_format(tm, ctx, &subsecs);
   }
 };
 
-template <typename Duration, typename Char>
-struct formatter<utc_time<Duration>, Char>
-    : formatter<sys_time<Duration>, Char> {
-  template <typename FormatContext>
-  auto format(utc_time<Duration> val, FormatContext& ctx) const
-      -> decltype(ctx.out()) {
-    return formatter<sys_time<Duration>, Char>::format(
-        detail::utc_clock::to_sys(val), ctx);
-  }
-};
-
-template <typename Duration, typename Char>
-struct formatter<local_time<Duration>, Char> : formatter<std::tm, Char> {
+#if FMT_USE_LOCAL_TIME
+template <typename Char, typename Duration>
+struct formatter<std::chrono::local_time<Duration>, Char>
+    : formatter<std::tm, Char> {
   FMT_CONSTEXPR formatter() {
-    this->fmt_ = detail::string_literal<Char, '%', 'F', ' ', '%', 'T'>();
+    this->format_str_ = detail::string_literal<Char, '%', 'F', ' ', '%', 'T'>{};
   }
 
   template <typename FormatContext>
-  auto format(local_time<Duration> val, FormatContext& ctx) const
+  auto format(std::chrono::local_time<Duration> val, FormatContext& ctx) const
       -> decltype(ctx.out()) {
     using period = typename Duration::period;
-    if (period::num == 1 && period::den == 1 &&
-        !std::is_floating_point<typename Duration::rep>::value) {
-      return formatter<std::tm, Char>::format(localtime(val), ctx);
+    if (period::num != 1 || period::den != 1 ||
+        std::is_floating_point<typename Duration::rep>::value) {
+      const auto epoch = val.time_since_epoch();
+      const auto subsecs = detail::fmt_duration_cast<Duration>(
+          epoch - detail::fmt_duration_cast<std::chrono::seconds>(epoch));
+
+      return formatter<std::tm, Char>::do_format(localtime(val), ctx, &subsecs);
     }
-    auto epoch = val.time_since_epoch();
-    auto subsecs = detail::duration_cast<Duration>(
-        epoch - detail::duration_cast<std::chrono::seconds>(epoch));
-    return formatter<std::tm, Char>::do_format(localtime(val), ctx, &subsecs);
+
+    return formatter<std::tm, Char>::format(localtime(val), ctx);
+  }
+};
+#endif
+
+#if FMT_USE_UTC_TIME
+template <typename Char, typename Duration>
+struct formatter<std::chrono::time_point<std::chrono::utc_clock, Duration>,
+                 Char>
+    : formatter<std::chrono::time_point<std::chrono::system_clock, Duration>,
+                Char> {
+  template <typename FormatContext>
+  auto format(std::chrono::time_point<std::chrono::utc_clock, Duration> val,
+              FormatContext& ctx) const -> decltype(ctx.out()) {
+    return formatter<
+        std::chrono::time_point<std::chrono::system_clock, Duration>,
+        Char>::format(std::chrono::utc_clock::to_sys(val), ctx);
+  }
+};
+#endif
+
+template <typename Char> struct formatter<std::tm, Char> {
+ private:
+  format_specs specs_;
+  detail::arg_ref<Char> width_ref_;
+
+ protected:
+  basic_string_view<Char> format_str_;
+
+  template <typename FormatContext, typename Duration>
+  auto do_format(const std::tm& tm, FormatContext& ctx,
+                 const Duration* subsecs) const -> decltype(ctx.out()) {
+    auto specs = specs_;
+    auto buf = basic_memory_buffer<Char>();
+    auto out = std::back_inserter(buf);
+    detail::handle_dynamic_spec<detail::width_checker>(specs.width, width_ref_,
+                                                       ctx);
+
+    auto loc_ref = ctx.locale();
+    detail::get_locale loc(static_cast<bool>(loc_ref), loc_ref);
+    auto w =
+        detail::tm_writer<decltype(out), Char, Duration>(loc, out, tm, subsecs);
+    detail::parse_chrono_format(format_str_.begin(), format_str_.end(), w);
+    return detail::write(
+        ctx.out(), basic_string_view<Char>(buf.data(), buf.size()), specs);
+  }
+
+ public:
+  FMT_CONSTEXPR auto parse(basic_format_parse_context<Char>& ctx)
+      -> decltype(ctx.begin()) {
+    auto it = ctx.begin(), end = ctx.end();
+    if (it == end || *it == '}') return it;
+
+    it = detail::parse_align(it, end, specs_);
+    if (it == end) return it;
+
+    it = detail::parse_dynamic_spec(it, end, specs_.width, width_ref_, ctx);
+    if (it == end) return it;
+
+    end = detail::parse_chrono_format(it, end, detail::tm_format_checker());
+    // Replace the default format_str only if the new spec is not empty.
+    if (end != it) format_str_ = {it, detail::to_unsigned(end - it)};
+    return end;
+  }
+
+  template <typename FormatContext>
+  auto format(const std::tm& tm, FormatContext& ctx) const
+      -> decltype(ctx.out()) {
+    return do_format<FormatContext, std::chrono::seconds>(tm, ctx, nullptr);
   }
 };
 
diff --git a/src/fmt/color.h b/src/fmt/color.h
index 2faaf3a067..f0e9dd94ef 100644
--- a/src/fmt/color.h
+++ b/src/fmt/color.h
@@ -330,7 +330,7 @@ FMT_CONSTEXPR inline auto operator|(emphasis lhs, emphasis rhs) noexcept
 namespace detail {
 
 template <typename Char> struct ansi_color_escape {
-  FMT_CONSTEXPR ansi_color_escape(color_type text_color,
+  FMT_CONSTEXPR ansi_color_escape(detail::color_type text_color,
                                   const char* esc) noexcept {
     // If we have a terminal color, we need to output another escape code
     // sequence.
@@ -412,13 +412,13 @@ template <typename Char> struct ansi_color_escape {
 };
 
 template <typename Char>
-FMT_CONSTEXPR auto make_foreground_color(color_type foreground) noexcept
+FMT_CONSTEXPR auto make_foreground_color(detail::color_type foreground) noexcept
     -> ansi_color_escape<Char> {
   return ansi_color_escape<Char>(foreground, "\x1b[38;2;");
 }
 
 template <typename Char>
-FMT_CONSTEXPR auto make_background_color(color_type background) noexcept
+FMT_CONSTEXPR auto make_background_color(detail::color_type background) noexcept
     -> ansi_color_escape<Char> {
   return ansi_color_escape<Char>(background, "\x1b[48;2;");
 }
@@ -434,35 +434,36 @@ template <typename Char> inline void reset_color(buffer<Char>& buffer) {
   buffer.append(reset_color.begin(), reset_color.end());
 }
 
-template <typename T> struct styled_arg : view {
+template <typename T> struct styled_arg : detail::view {
   const T& value;
   text_style style;
   styled_arg(const T& v, text_style s) : value(v), style(s) {}
 };
 
 template <typename Char>
-void vformat_to(buffer<Char>& buf, const text_style& ts,
-                basic_string_view<Char> fmt,
-                basic_format_args<buffered_context<Char>> args) {
+void vformat_to(
+    buffer<Char>& buf, const text_style& ts, basic_string_view<Char> format_str,
+    basic_format_args<buffered_context<type_identity_t<Char>>> args) {
   bool has_style = false;
   if (ts.has_emphasis()) {
     has_style = true;
-    auto emphasis = 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 = 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 = make_background_color<Char>(ts.get_background());
+    auto background = detail::make_background_color<Char>(ts.get_background());
     buf.append(background.begin(), background.end());
   }
-  vformat_to(buf, fmt, args);
-  if (has_style) reset_color<Char>(buf);
+  detail::vformat_to(buf, format_str, args, {});
+  if (has_style) detail::reset_color<Char>(buf);
 }
+
 }  // namespace detail
 
 inline void vprint(FILE* f, const text_style& ts, string_view fmt,
@@ -484,7 +485,7 @@ inline void vprint(FILE* f, const text_style& ts, string_view fmt,
 template <typename... T>
 void print(FILE* f, const text_style& ts, format_string<T...> fmt,
            T&&... args) {
-  vprint(f, ts, fmt.str, vargs<T...>{{args...}});
+  vprint(f, ts, fmt, fmt::make_format_args(args...));
 }
 
 /**
@@ -523,7 +524,7 @@ inline auto vformat(const text_style& ts, string_view fmt, format_args args)
 template <typename... T>
 inline auto format(const text_style& ts, format_string<T...> fmt, T&&... args)
     -> std::string {
-  return fmt::vformat(ts, fmt.str, vargs<T...>{{args...}});
+  return fmt::vformat(ts, fmt, fmt::make_format_args(args...));
 }
 
 /// Formats a string with the given text_style and writes the output to `out`.
@@ -550,7 +551,7 @@ template <typename OutputIt, typename... T,
           FMT_ENABLE_IF(detail::is_output_iterator<OutputIt, char>::value)>
 inline auto format_to(OutputIt out, const text_style& ts,
                       format_string<T...> fmt, T&&... args) -> OutputIt {
-  return vformat_to(out, ts, fmt.str, vargs<T...>{{args...}});
+  return vformat_to(out, ts, fmt, fmt::make_format_args(args...));
 }
 
 template <typename T, typename Char>
@@ -559,30 +560,31 @@ struct formatter<detail::styled_arg<T>, Char> : formatter<T, Char> {
   auto format(const detail::styled_arg<T>& arg, FormatContext& ctx) const
       -> decltype(ctx.out()) {
     const auto& ts = arg.style;
+    const auto& value = arg.value;
     auto out = ctx.out();
 
     bool has_style = false;
     if (ts.has_emphasis()) {
       has_style = true;
       auto emphasis = detail::make_emphasis<Char>(ts.get_emphasis());
-      out = detail::copy<Char>(emphasis.begin(), emphasis.end(), out);
+      out = std::copy(emphasis.begin(), emphasis.end(), out);
     }
     if (ts.has_foreground()) {
       has_style = true;
       auto foreground =
           detail::make_foreground_color<Char>(ts.get_foreground());
-      out = detail::copy<Char>(foreground.begin(), foreground.end(), out);
+      out = std::copy(foreground.begin(), foreground.end(), out);
     }
     if (ts.has_background()) {
       has_style = true;
       auto background =
           detail::make_background_color<Char>(ts.get_background());
-      out = detail::copy<Char>(background.begin(), background.end(), out);
+      out = std::copy(background.begin(), background.end(), out);
     }
-    out = formatter<T, Char>::format(arg.value, ctx);
+    out = formatter<T, Char>::format(value, ctx);
     if (has_style) {
       auto reset_color = string_view("\x1b[0m");
-      out = detail::copy<Char>(reset_color.begin(), reset_color.end(), out);
+      out = std::copy(reset_color.begin(), reset_color.end(), out);
     }
     return out;
   }
diff --git a/src/fmt/compile.h b/src/fmt/compile.h
index 68b451c71d..b2afc2c309 100644
--- a/src/fmt/compile.h
+++ b/src/fmt/compile.h
@@ -21,6 +21,12 @@ FMT_EXPORT class compiled_string {};
 
 namespace detail {
 
+template <typename T, typename InputIt>
+FMT_CONSTEXPR inline auto copy(InputIt begin, InputIt end, counting_iterator it)
+    -> counting_iterator {
+  return it + (end - begin);
+}
+
 template <typename S>
 struct is_compiled_string : std::is_base_of<compiled_string, S> {};
 
@@ -36,16 +42,17 @@ struct is_compiled_string : std::is_base_of<compiled_string, S> {};
  *     std::string s = fmt::format(FMT_COMPILE("{}"), 42);
  */
 #if defined(__cpp_if_constexpr) && defined(__cpp_return_type_deduction)
-#  define FMT_COMPILE(s) FMT_STRING_IMPL(s, fmt::compiled_string)
+#  define FMT_COMPILE(s) FMT_STRING_IMPL(s, fmt::compiled_string, explicit)
 #else
 #  define FMT_COMPILE(s) FMT_STRING(s)
 #endif
 
 #if FMT_USE_NONTYPE_TEMPLATE_ARGS
-template <typename Char, size_t N, fmt::detail::fixed_string<Char, N> Str>
+template <typename Char, size_t N,
+          fmt::detail_exported::fixed_string<Char, N> Str>
 struct udl_compiled_string : compiled_string {
   using char_type = Char;
-  constexpr explicit operator basic_string_view<char_type>() const {
+  explicit constexpr operator basic_string_view<char_type>() const {
     return {Str.data, N - 1};
   }
 };
@@ -70,29 +77,6 @@ constexpr const auto& get([[maybe_unused]] const T& first,
     return detail::get<N - 1>(rest...);
 }
 
-#  if FMT_USE_NONTYPE_TEMPLATE_ARGS
-template <int N, typename T, typename... Args, typename Char>
-constexpr auto get_arg_index_by_name(basic_string_view<Char> name) -> int {
-  if constexpr (is_static_named_arg<T>()) {
-    if (name == T::name) return N;
-  }
-  if constexpr (sizeof...(Args) > 0)
-    return get_arg_index_by_name<N + 1, Args...>(name);
-  (void)name;  // Workaround an MSVC bug about "unused" parameter.
-  return -1;
-}
-#  endif
-
-template <typename... Args, typename Char>
-FMT_CONSTEXPR auto get_arg_index_by_name(basic_string_view<Char> name) -> int {
-#  if FMT_USE_NONTYPE_TEMPLATE_ARGS
-  if constexpr (sizeof...(Args) > 0)
-    return get_arg_index_by_name<0, Args...>(name);
-#  endif
-  (void)name;
-  return -1;
-}
-
 template <typename Char, typename... Args>
 constexpr int get_arg_index_by_name(basic_string_view<Char> name,
                                     type_list<Args...>) {
@@ -165,9 +149,8 @@ template <typename Char, typename T, int N> struct field {
     if constexpr (std::is_convertible<T, basic_string_view<Char>>::value) {
       auto s = basic_string_view<Char>(arg);
       return copy<Char>(s.begin(), s.end(), out);
-    } else {
-      return write<Char>(out, arg);
     }
+    return write<Char>(out, arg);
   }
 };
 
@@ -292,7 +275,6 @@ constexpr parse_specs_result<T, Char> parse_specs(basic_string_view<Char> str,
 }
 
 template <typename Char> struct arg_id_handler {
-  arg_id_kind kind;
   arg_ref<Char> arg_id;
 
   constexpr int on_auto() {
@@ -300,28 +282,25 @@ template <typename Char> struct arg_id_handler {
     return 0;
   }
   constexpr int on_index(int id) {
-    kind = arg_id_kind::index;
     arg_id = arg_ref<Char>(id);
     return 0;
   }
   constexpr int on_name(basic_string_view<Char> id) {
-    kind = arg_id_kind::name;
     arg_id = arg_ref<Char>(id);
     return 0;
   }
 };
 
 template <typename Char> struct parse_arg_id_result {
-  arg_id_kind kind;
   arg_ref<Char> arg_id;
   const Char* arg_id_end;
 };
 
 template <int ID, typename Char>
 constexpr auto parse_arg_id(const Char* begin, const Char* end) {
-  auto handler = arg_id_handler<Char>{arg_id_kind::none, arg_ref<Char>{}};
+  auto handler = arg_id_handler<Char>{arg_ref<Char>{}};
   auto arg_id_end = parse_arg_id(begin, end, handler);
-  return parse_arg_id_result<Char>{handler.kind, handler.arg_id, arg_id_end};
+  return parse_arg_id_result<Char>{handler.arg_id, arg_id_end};
 }
 
 template <typename T, typename Enable = void> struct field_type {
@@ -384,18 +363,18 @@ constexpr auto compile_format_string(S fmt) {
       constexpr char_type c =
           arg_id_end_pos != str.size() ? str[arg_id_end_pos] : char_type();
       static_assert(c == '}' || c == ':', "missing '}' in format string");
-      if constexpr (arg_id_result.kind == arg_id_kind::index) {
+      if constexpr (arg_id_result.arg_id.kind == arg_id_kind::index) {
         static_assert(
             ID == manual_indexing_id || ID == 0,
             "cannot switch from automatic to manual argument indexing");
-        constexpr auto arg_index = arg_id_result.arg_id.index;
+        constexpr auto arg_index = arg_id_result.arg_id.val.index;
         return parse_replacement_field_then_tail<get_type<arg_index, Args>,
                                                  Args, arg_id_end_pos,
                                                  arg_index, manual_indexing_id>(
             fmt);
-      } else if constexpr (arg_id_result.kind == arg_id_kind::name) {
+      } else if constexpr (arg_id_result.arg_id.kind == arg_id_kind::name) {
         constexpr auto arg_index =
-            get_arg_index_by_name(arg_id_result.arg_id.name, Args{});
+            get_arg_index_by_name(arg_id_result.arg_id.val.name, Args{});
         if constexpr (arg_index >= 0) {
           constexpr auto next_id =
               ID != manual_indexing_id ? ID + 1 : manual_indexing_id;
@@ -404,7 +383,8 @@ constexpr auto compile_format_string(S fmt) {
               arg_index, next_id>(fmt);
         } else if constexpr (c == '}') {
           return parse_tail<Args, arg_id_end_pos + 1, ID>(
-              runtime_named_field<char_type>{arg_id_result.arg_id.name}, fmt);
+              runtime_named_field<char_type>{arg_id_result.arg_id.val.name},
+              fmt);
         } else if constexpr (c == ':') {
           return unknown_format();  // no type info for specs parsing
         }
@@ -516,17 +496,15 @@ template <typename S, typename... Args,
           FMT_ENABLE_IF(detail::is_compiled_string<S>::value)>
 FMT_CONSTEXPR20 auto formatted_size(const S& fmt, const Args&... args)
     -> size_t {
-  auto buf = detail::counting_buffer<>();
-  fmt::format_to(appender(buf), fmt, args...);
-  return buf.count();
+  return fmt::format_to(detail::counting_iterator(), fmt, args...).count();
 }
 
 template <typename S, typename... Args,
           FMT_ENABLE_IF(detail::is_compiled_string<S>::value)>
 void print(std::FILE* f, const S& fmt, const Args&... args) {
-  auto buf = memory_buffer();
-  fmt::format_to(appender(buf), fmt, args...);
-  detail::print(f, {buf.data(), buf.size()});
+  memory_buffer buffer;
+  fmt::format_to(std::back_inserter(buffer), fmt, args...);
+  detail::print(f, {buffer.data(), buffer.size()});
 }
 
 template <typename S, typename... Args,
@@ -537,7 +515,7 @@ void print(const S& fmt, const Args&... args) {
 
 #if FMT_USE_NONTYPE_TEMPLATE_ARGS
 inline namespace literals {
-template <detail::fixed_string Str> constexpr auto operator""_cf() {
+template <detail_exported::fixed_string Str> constexpr auto operator""_cf() {
   using char_t = remove_cvref_t<decltype(Str.data[0])>;
   return detail::udl_compiled_string<char_t, sizeof(Str.data) / sizeof(char_t),
                                      Str>();
diff --git a/src/fmt/format-inl.h b/src/fmt/format-inl.h
index 38308bf2a0..a887483b6f 100644
--- a/src/fmt/format-inl.h
+++ b/src/fmt/format-inl.h
@@ -14,6 +14,10 @@
 #  include <climits>
 #  include <cmath>
 #  include <exception>
+
+#  if !defined(FMT_STATIC_THOUSANDS_SEPARATOR)
+#    include <locale>
+#  endif
 #endif
 
 #if defined(_WIN32) && !defined(FMT_USE_WRITE_CONSOLE)
@@ -22,22 +26,16 @@
 
 #include "format.h"
 
-#if FMT_USE_LOCALE
-#  include <locale>
-#endif
-
-#ifndef FMT_FUNC
-#  define FMT_FUNC
-#endif
-
 FMT_BEGIN_NAMESPACE
 namespace detail {
 
 FMT_FUNC void assert_fail(const char* file, int line, const char* message) {
   // Use unchecked std::fprintf to avoid triggering another assertion when
-  // writing to stderr fails.
-  fprintf(stderr, "%s:%d: assertion failed: %s", file, line, message);
-  abort();
+  // 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();
 }
 
 FMT_FUNC void format_error_code(detail::buffer<char>& out, int error_code,
@@ -63,93 +61,86 @@ FMT_FUNC void format_error_code(detail::buffer<char>& out, int error_code,
   FMT_ASSERT(out.size() <= inline_buffer_size, "");
 }
 
-FMT_FUNC void do_report_error(format_func func, int error_code,
-                              const char* message) noexcept {
+FMT_FUNC void report_error(format_func func, int error_code,
+                           const char* message) noexcept {
   memory_buffer full_message;
   func(full_message, error_code, message);
-  // Don't use fwrite_all because the latter may throw.
+  // Don't use fwrite_fully because the latter may throw.
   if (std::fwrite(full_message.data(), full_message.size(), 1, stderr) > 0)
     std::fputc('\n', stderr);
 }
 
 // A wrapper around fwrite that throws on error.
-inline void fwrite_all(const void* ptr, size_t count, FILE* stream) {
+inline void fwrite_fully(const void* ptr, size_t count, FILE* stream) {
   size_t written = std::fwrite(ptr, 1, count, stream);
   if (written < count)
     FMT_THROW(system_error(errno, FMT_STRING("cannot write to file")));
 }
 
-#if FMT_USE_LOCALE
-using std::locale;
-using std::numpunct;
-using std::use_facet;
-
-template <typename Locale, enable_if_t<(sizeof(Locale::collate) != 0), int>>
+#ifndef FMT_STATIC_THOUSANDS_SEPARATOR
+template <typename Locale>
 locale_ref::locale_ref(const Locale& loc) : locale_(&loc) {
-  static_assert(std::is_same<Locale, locale>::value, "");
+  static_assert(std::is_same<Locale, std::locale>::value, "");
 }
-#else
-struct locale {};
-template <typename Char> struct numpunct {
-  auto grouping() const -> std::string { return "\03"; }
-  auto thousands_sep() const -> Char { return ','; }
-  auto decimal_point() const -> Char { return '.'; }
-};
-template <typename Facet> Facet use_facet(locale) { return {}; }
-#endif  // FMT_USE_LOCALE
 
 template <typename Locale> auto locale_ref::get() const -> Locale {
-  static_assert(std::is_same<Locale, locale>::value, "");
-#if FMT_USE_LOCALE
-  if (locale_) return *static_cast<const locale*>(locale_);
-#endif
-  return locale();
+  static_assert(std::is_same<Locale, std::locale>::value, "");
+  return locale_ ? *static_cast<const std::locale*>(locale_) : std::locale();
 }
 
 template <typename Char>
 FMT_FUNC auto thousands_sep_impl(locale_ref loc) -> thousands_sep_result<Char> {
-  auto&& facet = use_facet<numpunct<Char>>(loc.get<locale>());
+  auto& facet = std::use_facet<std::numpunct<Char>>(loc.get<std::locale>());
   auto grouping = facet.grouping();
   auto thousands_sep = grouping.empty() ? Char() : facet.thousands_sep();
   return {std::move(grouping), thousands_sep};
 }
 template <typename Char>
 FMT_FUNC auto decimal_point_impl(locale_ref loc) -> Char {
-  return use_facet<numpunct<Char>>(loc.get<locale>()).decimal_point();
+  return std::use_facet<std::numpunct<Char>>(loc.get<std::locale>())
+      .decimal_point();
 }
+#else
+template <typename Char>
+FMT_FUNC auto thousands_sep_impl(locale_ref) -> thousands_sep_result<Char> {
+  return {"\03", FMT_STATIC_THOUSANDS_SEPARATOR};
+}
+template <typename Char> FMT_FUNC Char decimal_point_impl(locale_ref) {
+  return '.';
+}
+#endif
 
-#if FMT_USE_LOCALE
 FMT_FUNC auto write_loc(appender out, loc_value value,
                         const format_specs& specs, locale_ref loc) -> bool {
+#ifdef FMT_STATIC_THOUSANDS_SEPARATOR
+  value.visit(loc_writer<>{
+      out, specs, std::string(1, FMT_STATIC_THOUSANDS_SEPARATOR), "\3", "."});
+  return true;
+#else
   auto locale = loc.get<std::locale>();
   // We cannot use the num_put<char> facet because it may produce output in
   // a wrong encoding.
   using facet = format_facet<std::locale>;
   if (std::has_facet<facet>(locale))
-    return use_facet<facet>(locale).put(out, value, specs);
+    return std::use_facet<facet>(locale).put(out, value, specs);
   return facet(locale).put(out, value, specs);
-}
 #endif
+}
 }  // namespace detail
 
 FMT_FUNC void report_error(const char* message) {
-#if FMT_USE_EXCEPTIONS
-  throw format_error(message);
-#else
-  fputs(message, stderr);
-  abort();
-#endif
+  FMT_THROW(format_error(message));
 }
 
 template <typename Locale> typename Locale::id format_facet<Locale>::id;
 
+#ifndef FMT_STATIC_THOUSANDS_SEPARATOR
 template <typename Locale> format_facet<Locale>::format_facet(Locale& loc) {
-  auto& np = detail::use_facet<detail::numpunct<char>>(loc);
-  grouping_ = np.grouping();
-  if (!grouping_.empty()) separator_ = std::string(1, np.thousands_sep());
+  auto& numpunct = std::use_facet<std::numpunct<char>>(loc);
+  grouping_ = numpunct.grouping();
+  if (!grouping_.empty()) separator_ = std::string(1, numpunct.thousands_sep());
 }
 
-#if FMT_USE_LOCALE
 template <>
 FMT_API FMT_FUNC auto format_facet<std::locale>::do_put(
     appender out, loc_value val, const format_specs& specs) const -> bool {
@@ -1434,7 +1425,7 @@ FMT_FUNC void format_system_error(detail::buffer<char>& out, int error_code,
 
 FMT_FUNC void report_system_error(int error_code,
                                   const char* message) noexcept {
-  do_report_error(format_system_error, error_code, message);
+  report_error(format_system_error, error_code, message);
 }
 
 FMT_FUNC auto vformat(string_view fmt, format_args args) -> std::string {
@@ -1447,15 +1438,6 @@ FMT_FUNC auto vformat(string_view fmt, format_args args) -> std::string {
 
 namespace detail {
 
-FMT_FUNC void vformat_to(buffer<char>& buf, string_view fmt, format_args args,
-                         locale_ref loc) {
-  auto out = appender(buf);
-  if (fmt.size() == 2 && equal2(fmt.data(), "{}"))
-    return args.get(0).visit(default_arg_formatter<char>{out});
-  parse_format_string(
-      fmt, format_handler<char>{parse_context<char>(fmt), {out, args, loc}});
-}
-
 template <typename T> struct span {
   T* data;
   size_t size;
@@ -1526,7 +1508,6 @@ template <typename F> class glibc_file : public file_base<F> {
   void init_buffer() {
     if (this->file_->_IO_write_ptr) return;
     // Force buffer initialization by placing and removing a char in a buffer.
-    assume(this->file_->_IO_write_ptr >= this->file_->_IO_write_end);
     putc_unlocked(0, this->file_);
     --this->file_->_IO_write_ptr;
   }
@@ -1634,7 +1615,7 @@ template <typename F> class fallback_file : public file_base<F> {
 };
 
 #ifndef FMT_USE_FALLBACK_FILE
-#  define FMT_USE_FALLBACK_FILE 0
+#  define FMT_USE_FALLBACK_FILE 1
 #endif
 
 template <typename F,
@@ -1711,7 +1692,7 @@ FMT_FUNC void vprint_mojibake(std::FILE* f, string_view fmt, format_args args,
   auto buffer = memory_buffer();
   detail::vformat_to(buffer, fmt, args);
   if (newline) buffer.push_back('\n');
-  fwrite_all(buffer.data(), buffer.size(), f);
+  fwrite_fully(buffer.data(), buffer.size(), f);
 }
 #endif
 
@@ -1723,7 +1704,7 @@ FMT_FUNC void print(std::FILE* f, string_view text) {
     if (write_console(fd, text)) return;
   }
 #endif
-  fwrite_all(text.data(), text.size(), f);
+  fwrite_fully(text.data(), text.size(), f);
 }
 }  // namespace detail
 
diff --git a/src/fmt/format.h b/src/fmt/format.h
index 9ee6d683e5..67f0ab739b 100644
--- a/src/fmt/format.h
+++ b/src/fmt/format.h
@@ -41,12 +41,11 @@
 #include "base.h"
 
 #ifndef FMT_MODULE
-#  include <cmath>    // std::signbit
-#  include <cstddef>  // std::byte
-#  include <cstdint>  // uint32_t
-#  include <cstring>  // std::memcpy
-#  include <limits>   // std::numeric_limits
-#  include <new>      // std::bad_alloc
+#  include <cmath>             // std::signbit
+#  include <cstdint>           // uint32_t
+#  include <cstring>           // std::memcpy
+#  include <initializer_list>  // std::initializer_list
+#  include <limits>            // std::numeric_limits
 #  if defined(__GLIBCXX__) && !defined(_GLIBCXX_USE_DUAL_ABI)
 // Workaround for pre gcc 5 libstdc++.
 #    include <memory>  // std::allocator_traits
@@ -55,7 +54,7 @@
 #  include <string>        // std::string
 #  include <system_error>  // std::system_error
 
-// Check FMT_CPLUSPLUS to avoid a warning in MSVC.
+// Checking FMT_CPLUSPLUS for warning suppression in MSVC.
 #  if FMT_HAS_INCLUDE(<bit>) && FMT_CPLUSPLUS > 201703L
 #    include <bit>  // std::bit_cast
 #  endif
@@ -66,42 +65,26 @@
 #    include <string_view>
 #    define FMT_USE_STRING_VIEW
 #  endif
-
-#  if FMT_MSC_VERSION
-#    include <intrin.h>  // _BitScanReverse[64], _umul128
-#  endif
 #endif  // FMT_MODULE
 
-#if defined(FMT_USE_NONTYPE_TEMPLATE_ARGS)
-// Use the provided definition.
-#elif defined(__NVCOMPILER)
-#  define FMT_USE_NONTYPE_TEMPLATE_ARGS 0
-#elif FMT_GCC_VERSION >= 903 && FMT_CPLUSPLUS >= 201709L
-#  define FMT_USE_NONTYPE_TEMPLATE_ARGS 1
-#elif defined(__cpp_nontype_template_args) && \
-    __cpp_nontype_template_args >= 201911L
-#  define FMT_USE_NONTYPE_TEMPLATE_ARGS 1
-#elif FMT_CLANG_VERSION >= 1200 && FMT_CPLUSPLUS >= 202002L
-#  define FMT_USE_NONTYPE_TEMPLATE_ARGS 1
-#else
-#  define FMT_USE_NONTYPE_TEMPLATE_ARGS 0
-#endif
-
 #if defined __cpp_inline_variables && __cpp_inline_variables >= 201606L
 #  define FMT_INLINE_VARIABLE inline
 #else
 #  define FMT_INLINE_VARIABLE
 #endif
 
-// Check if RTTI is disabled.
-#ifdef FMT_USE_RTTI
-// Use the provided definition.
-#elif defined(__GXX_RTTI) || FMT_HAS_FEATURE(cxx_rtti) || defined(_CPPRTTI) || \
-    defined(__INTEL_RTTI__) || defined(__RTTI)
-// __RTTI is for EDG compilers. _CPPRTTI is for MSVC.
-#  define FMT_USE_RTTI 1
-#else
-#  define FMT_USE_RTTI 0
+#ifndef FMT_NO_UNIQUE_ADDRESS
+#  if FMT_CPLUSPLUS >= 202002L
+#    if FMT_HAS_CPP_ATTRIBUTE(no_unique_address)
+#      define FMT_NO_UNIQUE_ADDRESS [[no_unique_address]]
+// VS2019 v16.10 and later except clang-cl (https://reviews.llvm.org/D110485).
+#    elif (FMT_MSC_VERSION >= 1929) && !FMT_CLANG_VERSION
+#      define FMT_NO_UNIQUE_ADDRESS [[msvc::no_unique_address]]
+#    endif
+#  endif
+#endif
+#ifndef FMT_NO_UNIQUE_ADDRESS
+#  define FMT_NO_UNIQUE_ADDRESS
 #endif
 
 // Visibility when compiled as a shared library/object.
@@ -111,6 +94,12 @@
 #  define FMT_SO_VISIBILITY(value)
 #endif
 
+#ifdef __has_builtin
+#  define FMT_HAS_BUILTIN(x) __has_builtin(x)
+#else
+#  define FMT_HAS_BUILTIN(x) 0
+#endif
+
 #if FMT_GCC_VERSION || FMT_CLANG_VERSION
 #  define FMT_NOINLINE __attribute__((noinline))
 #else
@@ -118,18 +107,14 @@
 #endif
 
 namespace std {
-template <typename T> struct iterator_traits<fmt::basic_appender<T>> {
+template <> struct iterator_traits<fmt::appender> {
   using iterator_category = output_iterator_tag;
-  using value_type = T;
-  using difference_type =
-      decltype(static_cast<int*>(nullptr) - static_cast<int*>(nullptr));
-  using pointer = void;
-  using reference = void;
+  using value_type = char;
 };
 }  // namespace std
 
 #ifndef FMT_THROW
-#  if FMT_USE_EXCEPTIONS
+#  if FMT_EXCEPTIONS
 #    if FMT_MSC_VERSION || defined(__NVCC__)
 FMT_BEGIN_NAMESPACE
 namespace detail {
@@ -148,21 +133,29 @@ FMT_END_NAMESPACE
 #  else
 #    define FMT_THROW(x) \
       ::fmt::detail::assert_fail(__FILE__, __LINE__, (x).what())
-#  endif  // FMT_USE_EXCEPTIONS
-#endif    // FMT_THROW
-
-#ifdef FMT_NO_UNIQUE_ADDRESS
-// Use the provided definition.
-#elif FMT_CPLUSPLUS < 202002L
-// Not supported.
-#elif FMT_HAS_CPP_ATTRIBUTE(no_unique_address)
-#  define FMT_NO_UNIQUE_ADDRESS [[no_unique_address]]
-// VS2019 v16.10 and later except clang-cl (https://reviews.llvm.org/D110485).
-#elif FMT_MSC_VERSION >= 1929 && !FMT_CLANG_VERSION
-#  define FMT_NO_UNIQUE_ADDRESS [[msvc::no_unique_address]]
+#  endif
 #endif
-#ifndef FMT_NO_UNIQUE_ADDRESS
-#  define FMT_NO_UNIQUE_ADDRESS
+
+#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_USE_USER_DEFINED_LITERALS
+// EDG based compilers (Intel, NVIDIA, Elbrus, etc), GCC and MSVC support UDLs.
+//
+// GCC before 4.9 requires a space in `operator"" _a` which is invalid in later
+// compiler versions.
+#  if (FMT_HAS_FEATURE(cxx_user_literals) || FMT_GCC_VERSION >= 409 || \
+       FMT_MSC_VERSION >= 1900) &&                                     \
+      (!defined(__EDG_VERSION__) || __EDG_VERSION__ >= /* UDL feature */ 480)
+#    define FMT_USE_USER_DEFINED_LITERALS 1
+#  else
+#    define FMT_USE_USER_DEFINED_LITERALS 0
+#  endif
 #endif
 
 // Defining FMT_REDUCE_INT_INSTANTIATIONS to 1, will reduce the number of
@@ -173,15 +166,7 @@ FMT_END_NAMESPACE
 #  define FMT_REDUCE_INT_INSTANTIATIONS 0
 #endif
 
-FMT_BEGIN_NAMESPACE
-
-template <typename Char, typename Traits, typename Allocator>
-struct is_contiguous<std::basic_string<Char, Traits, Allocator>>
-    : std::true_type {};
-
-namespace detail {
-
-// __builtin_clz is broken in clang with Microsoft codegen:
+// __builtin_clz is broken in clang with Microsoft CodeGen:
 // https://github.com/fmtlib/fmt/issues/519.
 #if !FMT_MSC_VERSION
 #  if FMT_HAS_BUILTIN(__builtin_clz) || FMT_GCC_VERSION || FMT_ICC_VERSION
@@ -192,30 +177,53 @@ namespace detail {
 #  endif
 #endif
 
-// Some compilers masquerade as both MSVC and GCC but otherwise support
+// __builtin_ctz is broken in Intel Compiler Classic on Windows:
+// https://github.com/fmtlib/fmt/issues/2510.
+#ifndef __ICL
+#  if FMT_HAS_BUILTIN(__builtin_ctz) || FMT_GCC_VERSION || FMT_ICC_VERSION || \
+      defined(__NVCOMPILER)
+#    define FMT_BUILTIN_CTZ(n) __builtin_ctz(n)
+#  endif
+#  if FMT_HAS_BUILTIN(__builtin_ctzll) || FMT_GCC_VERSION || \
+      FMT_ICC_VERSION || defined(__NVCOMPILER)
+#    define FMT_BUILTIN_CTZLL(n) __builtin_ctzll(n)
+#  endif
+#endif
+
+#if FMT_MSC_VERSION
+#  include <intrin.h>  // _BitScanReverse[64], _BitScanForward[64], _umul128
+#endif
+
+// Some compilers masquerade as both MSVC and GCC-likes or otherwise support
 // __builtin_clz and __builtin_clzll, so only define FMT_BUILTIN_CLZ using the
 // MSVC intrinsics if the clz and clzll builtins are not available.
-#if FMT_MSC_VERSION && !defined(FMT_BUILTIN_CLZLL)
+#if FMT_MSC_VERSION && !defined(FMT_BUILTIN_CLZLL) && \
+    !defined(FMT_BUILTIN_CTZLL)
+FMT_BEGIN_NAMESPACE
+namespace detail {
 // Avoid Clang with Microsoft CodeGen's -Wunknown-pragmas warning.
-#  ifndef __clang__
+#  if !defined(__clang__)
+#    pragma intrinsic(_BitScanForward)
 #    pragma intrinsic(_BitScanReverse)
-#    ifdef _WIN64
+#    if defined(_WIN64)
+#      pragma intrinsic(_BitScanForward64)
 #      pragma intrinsic(_BitScanReverse64)
 #    endif
 #  endif
 
 inline auto clz(uint32_t x) -> int {
-  FMT_ASSERT(x != 0, "");
-  FMT_MSC_WARNING(suppress : 6102)  // Suppress a bogus static analysis warning.
   unsigned long r = 0;
   _BitScanReverse(&r, x);
+  FMT_ASSERT(x != 0, "");
+  // 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.
+  FMT_MSC_WARNING(suppress : 6102)
   return 31 ^ static_cast<int>(r);
 }
 #  define FMT_BUILTIN_CLZ(n) detail::clz(n)
 
 inline auto clzll(uint64_t x) -> int {
-  FMT_ASSERT(x != 0, "");
-  FMT_MSC_WARNING(suppress : 6102)  // Suppress a bogus static analysis warning.
   unsigned long r = 0;
 #  ifdef _WIN64
   _BitScanReverse64(&r, x);
@@ -226,10 +234,48 @@ inline auto clzll(uint64_t x) -> int {
   // Scan the low 32 bits.
   _BitScanReverse(&r, static_cast<uint32_t>(x));
 #  endif
+  FMT_ASSERT(x != 0, "");
+  FMT_MSC_WARNING(suppress : 6102)  // Suppress a bogus static analysis warning.
   return 63 ^ static_cast<int>(r);
 }
 #  define FMT_BUILTIN_CLZLL(n) detail::clzll(n)
-#endif  // FMT_MSC_VERSION && !defined(FMT_BUILTIN_CLZLL)
+
+inline auto ctz(uint32_t x) -> int {
+  unsigned long r = 0;
+  _BitScanForward(&r, x);
+  FMT_ASSERT(x != 0, "");
+  FMT_MSC_WARNING(suppress : 6102)  // Suppress a bogus static analysis warning.
+  return static_cast<int>(r);
+}
+#  define FMT_BUILTIN_CTZ(n) detail::ctz(n)
+
+inline auto ctzll(uint64_t x) -> int {
+  unsigned long r = 0;
+  FMT_ASSERT(x != 0, "");
+  FMT_MSC_WARNING(suppress : 6102)  // Suppress a bogus static analysis warning.
+#  ifdef _WIN64
+  _BitScanForward64(&r, x);
+#  else
+  // Scan the low 32 bits.
+  if (_BitScanForward(&r, static_cast<uint32_t>(x))) return static_cast<int>(r);
+  // Scan the high 32 bits.
+  _BitScanForward(&r, static_cast<uint32_t>(x >> 32));
+  r += 32;
+#  endif
+  return static_cast<int>(r);
+}
+#  define FMT_BUILTIN_CTZLL(n) detail::ctzll(n)
+}  // namespace detail
+FMT_END_NAMESPACE
+#endif
+
+FMT_BEGIN_NAMESPACE
+
+template <typename Char, typename Traits, typename Allocator>
+struct is_contiguous<std::basic_string<Char, Traits, Allocator>>
+    : std::true_type {};
+
+namespace detail {
 
 FMT_CONSTEXPR inline void abort_fuzzing_if(bool condition) {
   ignore_unused(condition);
@@ -244,17 +290,6 @@ template <typename Char> using std_string_view = std::basic_string_view<Char>;
 template <typename T> struct std_string_view {};
 #endif
 
-template <typename Char, Char... C> struct string_literal {
-  static constexpr Char value[sizeof...(C)] = {C...};
-  constexpr operator basic_string_view<Char>() const {
-    return {value, sizeof...(C)};
-  }
-};
-#if FMT_CPLUSPLUS < 201703L
-template <typename Char, Char... C>
-constexpr Char string_literal<Char, C...>::value[sizeof...(C)];
-#endif
-
 // Implementation of std::bit_cast for pre-C++20.
 template <typename To, typename From, FMT_ENABLE_IF(sizeof(To) == sizeof(From))>
 FMT_CONSTEXPR20 auto bit_cast(const From& from) -> To {
@@ -324,14 +359,13 @@ class uint128_fallback {
       -> uint128_fallback {
     return {~n.hi_, ~n.lo_};
   }
-  friend FMT_CONSTEXPR auto operator+(const uint128_fallback& lhs,
-                                      const uint128_fallback& rhs)
-      -> uint128_fallback {
+  friend auto operator+(const uint128_fallback& lhs,
+                        const uint128_fallback& rhs) -> uint128_fallback {
     auto result = uint128_fallback(lhs);
     result += rhs;
     return result;
   }
-  friend FMT_CONSTEXPR auto operator*(const uint128_fallback& lhs, uint32_t rhs)
+  friend auto operator*(const uint128_fallback& lhs, uint32_t rhs)
       -> uint128_fallback {
     FMT_ASSERT(lhs.hi_ == 0, "");
     uint64_t hi = (lhs.lo_ >> 32) * rhs;
@@ -339,7 +373,7 @@ class uint128_fallback {
     uint64_t new_lo = (hi << 32) + lo;
     return {(hi >> 32) + (new_lo < lo ? 1 : 0), new_lo};
   }
-  friend constexpr auto operator-(const uint128_fallback& lhs, uint64_t rhs)
+  friend auto operator-(const uint128_fallback& lhs, uint64_t rhs)
       -> uint128_fallback {
     return {lhs.hi_ - (lhs.lo_ < rhs ? 1 : 0), lhs.lo_ - rhs};
   }
@@ -419,17 +453,17 @@ template <> constexpr auto num_bits<uint128_fallback>() -> int { return 128; }
 // and 128-bit pointers to uint128_fallback.
 template <typename To, typename From, FMT_ENABLE_IF(sizeof(To) > sizeof(From))>
 inline auto bit_cast(const From& from) -> To {
-  constexpr auto size = static_cast<int>(sizeof(From) / sizeof(unsigned short));
+  constexpr auto size = static_cast<int>(sizeof(From) / sizeof(unsigned));
   struct data_t {
-    unsigned short value[static_cast<unsigned>(size)];
+    unsigned value[static_cast<unsigned>(size)];
   } data = bit_cast<data_t>(from);
   auto result = To();
   if (const_check(is_big_endian())) {
     for (int i = 0; i < size; ++i)
-      result = (result << num_bits<unsigned short>()) | data.value[i];
+      result = (result << num_bits<unsigned>()) | data.value[i];
   } else {
     for (int i = size - 1; i >= 0; --i)
-      result = (result << num_bits<unsigned short>()) | data.value[i];
+      result = (result << num_bits<unsigned>()) | data.value[i];
   }
   return result;
 }
@@ -465,6 +499,21 @@ FMT_INLINE void assume(bool condition) {
 #endif
 }
 
+// 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&>()));
+
+// A workaround for std::string not having mutable data() until C++17.
+template <typename Char>
+inline auto get_data(std::basic_string<Char>& s) -> Char* {
+  return &s[0];
+}
+template <typename Container>
+inline auto get_data(Container& c) -> typename Container::value_type* {
+  return c.data();
+}
+
 // Attempts to reserve space for n extra characters in the output range.
 // Returns a pointer to the reserved range or a reference to it.
 template <typename OutputIt,
@@ -473,17 +522,16 @@ template <typename OutputIt,
 #if FMT_CLANG_VERSION >= 307 && !FMT_ICC_VERSION
 __attribute__((no_sanitize("undefined")))
 #endif
-FMT_CONSTEXPR20 inline auto
+inline auto
 reserve(OutputIt it, size_t n) -> typename OutputIt::value_type* {
   auto& c = get_container(it);
   size_t size = c.size();
   c.resize(size + n);
-  return &c[size];
+  return get_data(c) + size;
 }
 
 template <typename T>
-FMT_CONSTEXPR20 inline auto reserve(basic_appender<T> it, size_t n)
-    -> basic_appender<T> {
+inline auto reserve(basic_appender<T> it, size_t n) -> basic_appender<T> {
   buffer<T>& buf = get_container(it);
   buf.try_reserve(buf.size() + n);
   return it;
@@ -502,11 +550,10 @@ template <typename T, typename OutputIt>
 constexpr auto to_pointer(OutputIt, size_t) -> T* {
   return nullptr;
 }
-template <typename T>
-FMT_CONSTEXPR20 auto to_pointer(basic_appender<T> it, size_t n) -> T* {
+template <typename T> auto to_pointer(basic_appender<T> it, size_t n) -> T* {
   buffer<T>& buf = get_container(it);
-  buf.try_reserve(buf.size() + n);
   auto size = buf.size();
+  buf.try_reserve(size + n);
   if (buf.capacity() < size + n) return nullptr;
   buf.try_resize(size + n);
   return buf.data() + size;
@@ -536,7 +583,9 @@ FMT_CONSTEXPR auto fill_n(OutputIt out, Size count, const T& value)
 }
 template <typename T, typename Size>
 FMT_CONSTEXPR20 auto fill_n(T* out, Size count, char value) -> T* {
-  if (is_constant_evaluated()) return fill_n<T*, Size, T>(out, count, value);
+  if (is_constant_evaluated()) {
+    return fill_n<T*, Size, T>(out, count, value);
+  }
   std::memset(out, value, to_unsigned(count));
   return out + count;
 }
@@ -615,7 +664,6 @@ FMT_CONSTEXPR void for_each_codepoint(string_view s, F f) {
                     string_view(ptr, error ? 1 : to_unsigned(end - buf_ptr)));
     return result ? (error ? buf_ptr + 1 : end) : nullptr;
   };
-
   auto p = s.data();
   const size_t block_size = 4;  // utf8_decode always reads blocks of 4 chars.
   if (s.size() >= block_size) {
@@ -624,20 +672,17 @@ FMT_CONSTEXPR void for_each_codepoint(string_view s, F f) {
       if (!p) return;
     }
   }
-  auto num_chars_left = to_unsigned(s.data() + s.size() - p);
-  if (num_chars_left == 0) return;
-
-  // Suppress bogus -Wstringop-overflow.
-  if (FMT_GCC_VERSION) num_chars_left &= 3;
-  char buf[2 * block_size - 1] = {};
-  copy<char>(p, p + num_chars_left, buf);
-  const char* buf_ptr = buf;
-  do {
-    auto end = decode(buf_ptr, p);
-    if (!end) return;
-    p += end - buf_ptr;
-    buf_ptr = end;
-  } while (buf_ptr < buf + num_chars_left);
+  if (auto num_chars_left = s.data() + s.size() - p) {
+    char buf[2 * block_size - 1] = {};
+    copy<char>(p, p + num_chars_left, buf);
+    const char* buf_ptr = buf;
+    do {
+      auto end = decode(buf_ptr, p);
+      if (!end) return;
+      p += end - buf_ptr;
+      buf_ptr = end;
+    } while (buf_ptr - buf < num_chars_left);
+  }
 }
 
 template <typename Char>
@@ -652,7 +697,7 @@ FMT_CONSTEXPR inline auto compute_width(string_view s) -> size_t {
   struct count_code_points {
     size_t* count;
     FMT_CONSTEXPR auto operator()(uint32_t cp, string_view) const -> bool {
-      *count += to_unsigned(
+      *count += detail::to_unsigned(
           1 +
           (cp >= 0x1100 &&
            (cp <= 0x115f ||  // Hangul Jamo init. consonants
@@ -682,7 +727,8 @@ FMT_CONSTEXPR inline auto compute_width(string_view s) -> size_t {
 
 template <typename Char>
 inline auto code_point_index(basic_string_view<Char> s, size_t n) -> size_t {
-  return min_of(n, s.size());
+  size_t size = s.size();
+  return n < size ? n : size;
 }
 
 // Calculates the index of the nth code point in a UTF-8 string.
@@ -715,6 +761,16 @@ using is_integer =
                   !std::is_same<T, char>::value &&
                   !std::is_same<T, wchar_t>::value>;
 
+#ifndef FMT_USE_FLOAT
+#  define FMT_USE_FLOAT 1
+#endif
+#ifndef FMT_USE_DOUBLE
+#  define FMT_USE_DOUBLE 1
+#endif
+#ifndef FMT_USE_LONG_DOUBLE
+#  define FMT_USE_LONG_DOUBLE 1
+#endif
+
 #if defined(FMT_USE_FLOAT128)
 // Use the provided definition.
 #elif FMT_CLANG_VERSION && FMT_HAS_INCLUDE(<quadmath.h>)
@@ -728,7 +784,7 @@ using is_integer =
 #if FMT_USE_FLOAT128
 using float128 = __float128;
 #else
-struct float128 {};
+using float128 = void;
 #endif
 
 template <typename T> using is_float128 = std::is_same<T, float128>;
@@ -749,21 +805,10 @@ using is_double_double = bool_constant<std::numeric_limits<T>::digits == 106>;
 #  define FMT_USE_FULL_CACHE_DRAGONBOX 0
 #endif
 
-// An allocator that uses malloc/free to allow removing dependency on the C++
-// standard libary runtime.
-template <typename T> struct allocator {
-  using value_type = T;
-
-  T* allocate(size_t n) {
-    FMT_ASSERT(n <= max_value<size_t>() / sizeof(T), "");
-    T* p = static_cast<T*>(malloc(n * sizeof(T)));
-    if (!p) FMT_THROW(std::bad_alloc());
-    return p;
-  }
-
-  void deallocate(T* p, size_t) { free(p); }
-};
-
+template <typename T, typename Enable = void>
+struct is_locale : std::false_type {};
+template <typename T>
+struct is_locale<T, void_t<decltype(T::classic())>> : std::true_type {};
 }  // namespace detail
 
 FMT_BEGIN_EXPORT
@@ -786,7 +831,7 @@ enum { inline_buffer_size = 500 };
  * converted to `std::string` with `to_string(out)`.
  */
 template <typename T, size_t SIZE = inline_buffer_size,
-          typename Allocator = detail::allocator<T>>
+          typename Allocator = std::allocator<T>>
 class basic_memory_buffer : public detail::buffer<T> {
  private:
   T store_[SIZE];
@@ -810,7 +855,7 @@ class basic_memory_buffer : public detail::buffer<T> {
     if (size > new_capacity)
       new_capacity = size;
     else if (new_capacity > max_size)
-      new_capacity = max_of(size, max_size);
+      new_capacity = size > max_size ? size : max_size;
     T* old_data = buf.data();
     T* new_data = self.alloc_.allocate(new_capacity);
     // Suppress a bogus -Wstringop-overflow in gcc 13.1 (#3481).
@@ -828,7 +873,7 @@ class basic_memory_buffer : public detail::buffer<T> {
   using value_type = T;
   using const_reference = const T&;
 
-  FMT_CONSTEXPR explicit basic_memory_buffer(
+  FMT_CONSTEXPR20 explicit basic_memory_buffer(
       const Allocator& alloc = Allocator())
       : detail::buffer<T>(grow), alloc_(alloc) {
     this->set(store_, SIZE);
@@ -876,69 +921,36 @@ class basic_memory_buffer : public detail::buffer<T> {
 
   /// Resizes the buffer to contain `count` elements. If T is a POD type new
   /// elements may not be initialized.
-  FMT_CONSTEXPR void resize(size_t count) { this->try_resize(count); }
+  FMT_CONSTEXPR20 void resize(size_t count) { this->try_resize(count); }
 
   /// Increases the buffer capacity to `new_capacity`.
   void reserve(size_t new_capacity) { this->try_reserve(new_capacity); }
 
   using detail::buffer<T>::append;
   template <typename ContiguousRange>
-  FMT_CONSTEXPR20 void append(const ContiguousRange& range) {
+  void append(const ContiguousRange& range) {
     append(range.data(), range.data() + range.size());
   }
 };
 
 using memory_buffer = basic_memory_buffer<char>;
 
-template <size_t SIZE>
-FMT_NODISCARD auto to_string(const basic_memory_buffer<char, SIZE>& buf)
-    -> std::string {
-  auto size = buf.size();
-  detail::assume(size < std::string().max_size());
-  return {buf.data(), size};
-}
-
-// A writer to a buffered stream. It doesn't own the underlying stream.
-class writer {
- private:
-  detail::buffer<char>* buf_;
-
-  // We cannot create a file buffer in advance because any write to a FILE may
-  // invalidate it.
-  FILE* file_;
-
- public:
-  inline writer(FILE* f) : buf_(nullptr), file_(f) {}
-  inline writer(detail::buffer<char>& buf) : buf_(&buf) {}
-
-  /// Formats `args` according to specifications in `fmt` and writes the
-  /// output to the file.
-  template <typename... T> void print(format_string<T...> fmt, T&&... args) {
-    if (buf_)
-      fmt::format_to(appender(*buf_), fmt, std::forward<T>(args)...);
-    else
-      fmt::print(file_, fmt, std::forward<T>(args)...);
-  }
-};
-
-class string_buffer {
- private:
-  std::string str_;
-  detail::container_buffer<std::string> buf_;
-
- public:
-  inline string_buffer() : buf_(str_) {}
-
-  inline operator writer() { return buf_; }
-  inline std::string& str() { return str_; }
-};
-
 template <typename T, size_t SIZE, typename Allocator>
 struct is_contiguous<basic_memory_buffer<T, SIZE, Allocator>> : std::true_type {
 };
 
+FMT_END_EXPORT
+namespace detail {
+FMT_API auto write_console(int fd, string_view text) -> bool;
+FMT_API void print(std::FILE*, string_view);
+}  // namespace detail
+
+FMT_BEGIN_EXPORT
+
 // Suppress a misleading warning in older versions of clang.
-FMT_PRAGMA_CLANG(diagnostic ignored "-Wweak-vtables")
+#if FMT_CLANG_VERSION
+#  pragma clang diagnostic ignored "-Wweak-vtables"
+#endif
 
 /// An error reported from a formatting function.
 class FMT_SO_VISIBILITY("default") format_error : public std::runtime_error {
@@ -946,36 +958,125 @@ class FMT_SO_VISIBILITY("default") format_error : public std::runtime_error {
   using std::runtime_error::runtime_error;
 };
 
-class loc_value;
-
-FMT_END_EXPORT
-namespace detail {
-FMT_API auto write_console(int fd, string_view text) -> bool;
-FMT_API void print(FILE*, string_view);
-}  // namespace detail
-
-namespace detail {
+namespace detail_exported {
+#if FMT_USE_NONTYPE_TEMPLATE_ARGS
 template <typename Char, size_t N> struct fixed_string {
-  FMT_CONSTEXPR20 fixed_string(const Char (&s)[N]) {
-    detail::copy<Char, const Char*, Char*>(static_cast<const Char*>(s), s + N,
-                                           data);
+  constexpr fixed_string(const Char (&str)[N]) {
+    detail::copy<Char, const Char*, Char*>(static_cast<const Char*>(str),
+                                           str + N, data);
   }
   Char data[N] = {};
 };
+#endif
 
 // Converts a compile-time string to basic_string_view.
-FMT_EXPORT template <typename Char, size_t N>
+template <typename Char, size_t N>
 constexpr auto compile_string_to_view(const Char (&s)[N])
     -> basic_string_view<Char> {
   // Remove trailing NUL character if needed. Won't be present if this is used
   // with a 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)};
 }
-FMT_EXPORT template <typename Char>
+template <typename Char>
 constexpr auto compile_string_to_view(basic_string_view<Char> s)
     -> basic_string_view<Char> {
   return s;
 }
+}  // namespace detail_exported
+
+// A generic formatting context with custom output iterator and character
+// (code unit) support. Char is the format string code unit type which can be
+// different from OutputIt::value_type.
+template <typename OutputIt, typename Char> class generic_context {
+ private:
+  OutputIt out_;
+  basic_format_args<generic_context> args_;
+  detail::locale_ref loc_;
+
+ public:
+  using char_type = Char;
+  using iterator = OutputIt;
+  using parse_context_type = basic_format_parse_context<Char>;
+  template <typename T> using formatter_type = formatter<T, Char>;
+
+  constexpr generic_context(OutputIt out,
+                            basic_format_args<generic_context> ctx_args,
+                            detail::locale_ref loc = {})
+      : out_(out), args_(ctx_args), loc_(loc) {}
+  generic_context(generic_context&&) = default;
+  generic_context(const generic_context&) = delete;
+  void operator=(const generic_context&) = delete;
+
+  constexpr auto arg(int id) const -> basic_format_arg<generic_context> {
+    return args_.get(id);
+  }
+  auto arg(basic_string_view<Char> name) -> basic_format_arg<generic_context> {
+    return args_.get(name);
+  }
+  FMT_CONSTEXPR auto arg_id(basic_string_view<Char> name) -> int {
+    return args_.get_id(name);
+  }
+  auto args() const -> const basic_format_args<generic_context>& {
+    return args_;
+  }
+
+  FMT_CONSTEXPR auto out() -> iterator { return out_; }
+
+  void advance_to(iterator it) {
+    if (!detail::is_back_insert_iterator<iterator>()) out_ = it;
+  }
+
+  FMT_CONSTEXPR auto locale() -> detail::locale_ref { return loc_; }
+};
+
+class loc_value {
+ private:
+  basic_format_arg<format_context> value_;
+
+ public:
+  template <typename T, FMT_ENABLE_IF(!detail::is_float128<T>::value)>
+  loc_value(T value) : value_(detail::make_arg<format_context>(value)) {}
+
+  template <typename T, FMT_ENABLE_IF(detail::is_float128<T>::value)>
+  loc_value(T) {}
+
+  template <typename Visitor> auto visit(Visitor&& vis) -> decltype(vis(0)) {
+    return value_.visit(vis);
+  }
+};
+
+// A locale facet that formats values in UTF-8.
+// It is parameterized on the locale to avoid the heavy <locale> include.
+template <typename Locale> class format_facet : public Locale::facet {
+ private:
+  std::string separator_;
+  std::string grouping_;
+  std::string decimal_point_;
+
+ protected:
+  virtual auto do_put(appender out, loc_value val,
+                      const format_specs& specs) const -> bool;
+
+ public:
+  static FMT_API typename Locale::id id;
+
+  explicit format_facet(Locale& loc);
+  explicit format_facet(string_view sep = "",
+                        std::initializer_list<unsigned char> g = {3},
+                        std::string decimal_point = ".")
+      : separator_(sep.data(), sep.size()),
+        grouping_(g.begin(), g.end()),
+        decimal_point_(decimal_point) {}
+
+  auto put(appender out, loc_value val, const format_specs& specs) const
+      -> bool {
+    return do_put(out, val, specs);
+  }
+};
+
+FMT_END_EXPORT
+
+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.
@@ -988,6 +1089,14 @@ constexpr auto is_negative(T) -> bool {
   return false;
 }
 
+template <typename T>
+FMT_CONSTEXPR auto is_supported_floating_point(T) -> bool {
+  if (std::is_same<T, float>()) return FMT_USE_FLOAT;
+  if (std::is_same<T, double>()) return FMT_USE_DOUBLE;
+  if (std::is_same<T, long double>()) return FMT_USE_LONG_DOUBLE;
+  return true;
+}
+
 // Smallest of uint32_t, uint64_t, uint128_t that is large enough to
 // represent all values of an integral type T.
 template <typename T>
@@ -1004,22 +1113,21 @@ using uint64_or_128_t = conditional_t<num_bits<T>() <= 64, uint64_t, uint128_t>;
       (factor) * 100000000, (factor) * 1000000000
 
 // Converts value in the range [0, 100) to a string.
-// GCC generates slightly better code when value is pointer-size.
-inline auto digits2(size_t value) -> const char* {
-  // Align data since unaligned access may be slower when crossing a
-  // hardware-specific boundary.
-  alignas(2) static const char data[] =
-      "0001020304050607080910111213141516171819"
-      "2021222324252627282930313233343536373839"
-      "4041424344454647484950515253545556575859"
-      "6061626364656667686970717273747576777879"
-      "8081828384858687888990919293949596979899";
-  return &data[value * 2];
+constexpr auto digits2(size_t value) -> const char* {
+  // GCC generates slightly better code when value is pointer-size.
+  return &"0001020304050607080910111213141516171819"
+         "2021222324252627282930313233343536373839"
+         "4041424344454647484950515253545556575859"
+         "6061626364656667686970717273747576777879"
+         "8081828384858687888990919293949596979899"[value * 2];
 }
 
-template <typename Char> constexpr auto getsign(sign s) -> Char {
-  return static_cast<char>(((' ' << 24) | ('+' << 16) | ('-' << 8)) >>
-                           (static_cast<int>(s) * 8));
+// Sign is a template parameter to workaround a bug in gcc 4.8.
+template <typename Char, typename Sign> constexpr auto sign(Sign s) -> Char {
+#if !FMT_GCC_VERSION || FMT_GCC_VERSION >= 604
+  static_assert(std::is_same<Sign, sign_t>::value, "");
+#endif
+  return static_cast<char>(((' ' << 24) | ('+' << 16) | ('-' << 8)) >> (s * 8));
 }
 
 template <typename T> FMT_CONSTEXPR auto count_digits_fallback(T n) -> int {
@@ -1067,7 +1175,7 @@ inline auto do_count_digits(uint64_t n) -> int {
 // except for n == 0 in which case count_digits returns 1.
 FMT_CONSTEXPR20 inline auto count_digits(uint64_t n) -> int {
 #ifdef FMT_BUILTIN_CLZLL
-  if (!is_constant_evaluated() && !FMT_OPTIMIZE_SIZE) return do_count_digits(n);
+  if (!is_constant_evaluated()) return do_count_digits(n);
 #endif
   return count_digits_fallback(n);
 }
@@ -1117,7 +1225,9 @@ FMT_INLINE auto do_count_digits(uint32_t n) -> int {
 // Optional version of count_digits for better performance on 32-bit platforms.
 FMT_CONSTEXPR20 inline auto count_digits(uint32_t n) -> int {
 #ifdef FMT_BUILTIN_CLZ
-  if (!is_constant_evaluated() && !FMT_OPTIMIZE_SIZE) return do_count_digits(n);
+  if (!is_constant_evaluated()) {
+    return do_count_digits(n);
+  }
 #endif
   return count_digits_fallback(n);
 }
@@ -1154,17 +1264,6 @@ template <> inline auto decimal_point(locale_ref loc) -> wchar_t {
   return decimal_point_impl<wchar_t>(loc);
 }
 
-#ifndef FMT_HEADER_ONLY
-FMT_BEGIN_EXPORT
-extern template FMT_API auto thousands_sep_impl<char>(locale_ref)
-    -> thousands_sep_result<char>;
-extern template FMT_API auto thousands_sep_impl<wchar_t>(locale_ref)
-    -> thousands_sep_result<wchar_t>;
-extern template FMT_API auto decimal_point_impl(locale_ref) -> char;
-extern template FMT_API auto decimal_point_impl(locale_ref) -> wchar_t;
-FMT_END_EXPORT
-#endif  // FMT_HEADER_ONLY
-
 // Compares two characters for equality.
 template <typename Char> auto equal2(const Char* lhs, const char* rhs) -> bool {
   return lhs[0] == Char(rhs[0]) && lhs[1] == Char(rhs[1]);
@@ -1173,98 +1272,82 @@ inline auto equal2(const char* lhs, const char* rhs) -> bool {
   return memcmp(lhs, rhs, 2) == 0;
 }
 
-// Writes a two-digit value to out.
+// Copies two characters from src to dst.
 template <typename Char>
-FMT_CONSTEXPR20 FMT_INLINE void write2digits(Char* out, size_t value) {
-  if (!is_constant_evaluated() && std::is_same<Char, char>::value &&
-      !FMT_OPTIMIZE_SIZE) {
-    memcpy(out, digits2(value), 2);
+FMT_CONSTEXPR20 FMT_INLINE void copy2(Char* dst, const char* src) {
+  if (!is_constant_evaluated() && sizeof(Char) == sizeof(char)) {
+    memcpy(dst, src, 2);
     return;
   }
-  *out++ = static_cast<Char>('0' + value / 10);
-  *out = static_cast<Char>('0' + value % 10);
+  *dst++ = static_cast<Char>(*src++);
+  *dst = static_cast<Char>(*src);
 }
 
-// Formats a decimal unsigned integer value writing to out pointing to a buffer
-// of specified size. The caller must ensure that the buffer is large enough.
+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>
-FMT_CONSTEXPR20 auto do_format_decimal(Char* out, UInt value, int size)
-    -> Char* {
+FMT_CONSTEXPR20 auto format_decimal(Char* out, UInt value, int size)
+    -> format_decimal_result<Char*> {
   FMT_ASSERT(size >= count_digits(value), "invalid digit count");
-  unsigned n = to_unsigned(size);
+  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.
-    n -= 2;
-    write2digits(out + n, static_cast<unsigned>(value % 100));
+    out -= 2;
+    copy2(out, digits2(static_cast<size_t>(value % 100)));
     value /= 100;
   }
-  if (value >= 10) {
-    n -= 2;
-    write2digits(out + n, static_cast<unsigned>(value));
-  } else {
-    out[--n] = static_cast<Char>('0' + value);
+  if (value < 10) {
+    *--out = static_cast<Char>('0' + value);
+    return {out, end};
   }
-  return out + n;
+  out -= 2;
+  copy2(out, digits2(static_cast<size_t>(value)));
+  return {out, end};
 }
 
-template <typename Char, typename UInt>
-FMT_CONSTEXPR FMT_INLINE auto format_decimal(Char* out, UInt value,
-                                             int num_digits) -> Char* {
-  do_format_decimal(out, value, num_digits);
-  return out + num_digits;
-}
-
-template <typename Char, typename UInt, typename OutputIt,
-          FMT_ENABLE_IF(is_back_insert_iterator<OutputIt>::value)>
-FMT_CONSTEXPR auto format_decimal(OutputIt out, UInt value, int num_digits)
-    -> OutputIt {
-  if (auto ptr = to_pointer<Char>(out, to_unsigned(num_digits))) {
-    do_format_decimal(ptr, value, num_digits);
-    return out;
-  }
+template <typename Char, typename UInt, typename Iterator,
+          FMT_ENABLE_IF(!std::is_pointer<remove_cvref_t<Iterator>>::value)>
+FMT_CONSTEXPR inline auto format_decimal(Iterator out, UInt value, int size)
+    -> format_decimal_result<Iterator> {
   // Buffer is large enough to hold all digits (digits10 + 1).
-  char buffer[digits10<UInt>() + 1];
-  if (is_constant_evaluated()) fill_n(buffer, sizeof(buffer), '\0');
-  do_format_decimal(buffer, value, num_digits);
-  return copy_noinline<Char>(buffer, buffer + num_digits, out);
+  Char buffer[digits10<UInt>() + 1] = {};
+  auto end = format_decimal(buffer, value, size).end;
+  return {out, detail::copy_noinline<Char>(buffer, end, out)};
 }
 
-template <typename Char, typename UInt>
-FMT_CONSTEXPR auto do_format_base2e(int base_bits, Char* out, UInt value,
-                                    int size, bool upper = false) -> Char* {
-  out += size;
+template <unsigned BASE_BITS, typename Char, typename UInt>
+FMT_CONSTEXPR auto format_uint(Char* buffer, UInt value, int num_digits,
+                               bool upper = false) -> Char* {
+  buffer += num_digits;
+  Char* end = buffer;
   do {
     const char* digits = upper ? "0123456789ABCDEF" : "0123456789abcdef";
-    unsigned digit = static_cast<unsigned>(value & ((1 << base_bits) - 1));
-    *--out = static_cast<Char>(base_bits < 4 ? static_cast<char>('0' + digit)
-                                             : digits[digit]);
-  } while ((value >>= base_bits) != 0);
-  return out;
+    unsigned digit = static_cast<unsigned>(value & ((1 << BASE_BITS) - 1));
+    *--buffer = static_cast<Char>(BASE_BITS < 4 ? static_cast<char>('0' + digit)
+                                                : digits[digit]);
+  } while ((value >>= BASE_BITS) != 0);
+  return end;
 }
 
-// Formats an unsigned integer in the power of two base (binary, octal, hex).
-template <typename Char, typename UInt>
-FMT_CONSTEXPR auto format_base2e(int base_bits, Char* out, UInt value,
-                                 int num_digits, bool upper = false) -> Char* {
-  do_format_base2e(base_bits, out, value, num_digits, upper);
-  return out + num_digits;
-}
-
-template <typename Char, typename OutputIt, typename UInt,
-          FMT_ENABLE_IF(is_back_insert_iterator<OutputIt>::value)>
-FMT_CONSTEXPR inline auto format_base2e(int base_bits, OutputIt out, UInt value,
-                                        int num_digits, bool upper = false)
-    -> OutputIt {
+template <unsigned BASE_BITS, typename Char, typename It, typename UInt>
+FMT_CONSTEXPR inline auto format_uint(It out, UInt value, int num_digits,
+                                      bool upper = false) -> It {
   if (auto ptr = to_pointer<Char>(out, to_unsigned(num_digits))) {
-    format_base2e(base_bits, ptr, value, num_digits, upper);
+    format_uint<BASE_BITS>(ptr, value, num_digits, upper);
     return out;
   }
-  // Make buffer large enough for any base.
-  char buffer[num_bits<UInt>()];
-  if (is_constant_evaluated()) fill_n(buffer, sizeof(buffer), '\0');
-  format_base2e(base_bits, buffer, value, num_digits, upper);
+  // 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 detail::copy_noinline<Char>(buffer, buffer + num_digits, out);
 }
 
@@ -1275,12 +1358,10 @@ class utf8_to_utf16 {
 
  public:
   FMT_API explicit utf8_to_utf16(string_view s);
-  inline operator basic_string_view<wchar_t>() const {
-    return {&buffer_[0], size()};
-  }
-  inline auto size() const -> size_t { return buffer_.size() - 1; }
-  inline auto c_str() const -> const wchar_t* { return &buffer_[0]; }
-  inline auto str() const -> std::wstring { return {&buffer_[0], size()}; }
+  operator basic_string_view<wchar_t>() const { return {&buffer_[0], size()}; }
+  auto size() const -> size_t { return buffer_.size() - 1; }
+  auto c_str() const -> const wchar_t* { return &buffer_[0]; }
+  auto str() const -> std::wstring { return {&buffer_[0], size()}; }
 };
 
 enum class to_utf8_error_policy { abort, replace };
@@ -1327,12 +1408,10 @@ template <typename WChar, typename Buffer = memory_buffer> class to_utf8 {
           if (policy == to_utf8_error_policy::abort) return false;
           buf.append(string_view("\xEF\xBF\xBD"));
           --p;
-          continue;
         } else {
           c = (c << 10) + static_cast<uint32_t>(*p) - 0x35fdc00;
         }
-      }
-      if (c < 0x80) {
+      } else if (c < 0x80) {
         buf.push_back(static_cast<char>(c));
       } else if (c < 0x800) {
         buf.push_back(static_cast<char>(0xc0 | (c >> 6)));
@@ -1500,30 +1579,25 @@ template <typename Float> constexpr auto exponent_bias() -> int {
 }
 
 // Writes the exponent exp in the form "[+-]d{2,3}" to buffer.
-template <typename Char, typename OutputIt>
-FMT_CONSTEXPR auto write_exponent(int exp, OutputIt out) -> OutputIt {
+template <typename Char, typename It>
+FMT_CONSTEXPR auto write_exponent(int exp, It it) -> It {
   FMT_ASSERT(-10000 < exp && exp < 10000, "exponent out of range");
   if (exp < 0) {
-    *out++ = static_cast<Char>('-');
+    *it++ = static_cast<Char>('-');
     exp = -exp;
   } else {
-    *out++ = static_cast<Char>('+');
+    *it++ = static_cast<Char>('+');
   }
-  auto uexp = static_cast<uint32_t>(exp);
-  if (is_constant_evaluated()) {
-    if (uexp < 10) *out++ = '0';
-    return format_decimal<Char>(out, uexp, count_digits(uexp));
+  if (exp >= 100) {
+    const char* top = digits2(to_unsigned(exp / 100));
+    if (exp >= 1000) *it++ = static_cast<Char>(top[0]);
+    *it++ = static_cast<Char>(top[1]);
+    exp %= 100;
   }
-  if (uexp >= 100u) {
-    const char* top = digits2(uexp / 100);
-    if (uexp >= 1000u) *out++ = static_cast<Char>(top[0]);
-    *out++ = static_cast<Char>(top[1]);
-    uexp %= 100;
-  }
-  const char* d = digits2(uexp);
-  *out++ = static_cast<Char>(d[0]);
-  *out++ = static_cast<Char>(d[1]);
-  return out;
+  const char* d = digits2(to_unsigned(exp));
+  *it++ = static_cast<Char>(d[0]);
+  *it++ = static_cast<Char>(d[1]);
+  return it;
 }
 
 // A floating-point number f * pow(2, e) where F is an unsigned type.
@@ -1625,11 +1699,11 @@ constexpr auto convert_float(T value) -> convert_float_result<T> {
 }
 
 template <typename Char, typename OutputIt>
-FMT_NOINLINE FMT_CONSTEXPR auto fill(OutputIt it, size_t n,
-                                     const basic_specs& specs) -> OutputIt {
-  auto fill_size = specs.fill_size();
-  if (fill_size == 1) return detail::fill_n(it, n, specs.fill_unit<Char>());
-  if (const Char* data = specs.fill<Char>()) {
+FMT_NOINLINE FMT_CONSTEXPR auto fill(OutputIt it, size_t n, const fill_t& fill)
+    -> OutputIt {
+  auto fill_size = fill.size();
+  if (fill_size == 1) return detail::fill_n(it, n, fill.template get<Char>());
+  if (const Char* data = fill.template data<Char>()) {
     for (size_t i = 0; i < n; ++i) it = copy<Char>(data, data + fill_size, it);
   }
   return it;
@@ -1638,38 +1712,36 @@ FMT_NOINLINE FMT_CONSTEXPR auto fill(OutputIt it, size_t n,
 // 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 <typename Char, align default_align = align::left, typename OutputIt,
+template <typename Char, align::type align = align::left, typename OutputIt,
           typename F>
 FMT_CONSTEXPR auto write_padded(OutputIt out, const format_specs& specs,
                                 size_t size, size_t width, F&& f) -> OutputIt {
-  static_assert(default_align == align::left || default_align == align::right,
-                "");
+  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;
   // Shifts are encoded as string literals because static constexpr is not
   // supported in constexpr functions.
-  auto* shifts =
-      default_align == align::left ? "\x1f\x1f\x00\x01" : "\x00\x1f\x00\x01";
-  size_t left_padding = padding >> shifts[static_cast<int>(specs.align())];
+  auto* shifts = align == align::left ? "\x1f\x1f\x00\x01" : "\x00\x1f\x00\x01";
+  size_t left_padding = padding >> shifts[specs.align];
   size_t right_padding = padding - left_padding;
-  auto it = reserve(out, size + padding * specs.fill_size());
-  if (left_padding != 0) it = fill<Char>(it, left_padding, specs);
+  auto it = reserve(out, size + padding * specs.fill.size());
+  if (left_padding != 0) it = fill<Char>(it, left_padding, specs.fill);
   it = f(it);
-  if (right_padding != 0) it = fill<Char>(it, right_padding, specs);
+  if (right_padding != 0) it = fill<Char>(it, right_padding, specs.fill);
   return base_iterator(out, it);
 }
 
-template <typename Char, align default_align = align::left, typename OutputIt,
+template <typename Char, align::type align = align::left, typename OutputIt,
           typename F>
 constexpr auto write_padded(OutputIt out, const format_specs& specs,
                             size_t size, F&& f) -> OutputIt {
-  return write_padded<Char, default_align>(out, specs, size, size, f);
+  return write_padded<Char, align>(out, specs, size, size, f);
 }
 
-template <typename Char, align default_align = align::left, typename OutputIt>
+template <typename Char, align::type align = align::left, typename OutputIt>
 FMT_CONSTEXPR auto write_bytes(OutputIt out, string_view bytes,
                                const format_specs& specs = {}) -> OutputIt {
-  return write_padded<Char, default_align>(
+  return write_padded<Char, align>(
       out, specs, bytes.size(), [bytes](reserve_iterator<OutputIt> it) {
         const char* data = bytes.data();
         return copy<Char>(data, data + bytes.size(), it);
@@ -1684,7 +1756,7 @@ auto write_ptr(OutputIt out, UIntPtr value, const format_specs* specs)
   auto write = [=](reserve_iterator<OutputIt> it) {
     *it++ = static_cast<Char>('0');
     *it++ = static_cast<Char>('x');
-    return format_base2e<Char>(4, it, value, num_digits);
+    return format_uint<4, Char>(it, value, num_digits);
   };
   return specs ? write_padded<Char, align::right>(out, *specs, size, write)
                : base_iterator(out, write(reserve(out, size)));
@@ -1694,9 +1766,8 @@ auto write_ptr(OutputIt out, UIntPtr value, const format_specs* specs)
 FMT_API auto is_printable(uint32_t cp) -> bool;
 
 inline auto needs_escape(uint32_t cp) -> bool {
-  if (cp < 0x20 || cp == 0x7f || cp == '"' || cp == '\\') return true;
-  if (const_check(FMT_OPTIMIZE_SIZE > 1)) return false;
-  return !is_printable(cp);
+  return cp < 0x20 || cp == 0x7f || cp == '"' || cp == '\\' ||
+         !is_printable(cp);
 }
 
 template <typename Char> struct find_escape_result {
@@ -1718,7 +1789,7 @@ auto find_escape(const Char* begin, const Char* end)
 
 inline auto find_escape(const char* begin, const char* end)
     -> find_escape_result<char> {
-  if (const_check(!use_utf8)) return find_escape<char>(begin, end);
+  if (!use_utf8()) return find_escape<char>(begin, end);
   auto result = find_escape_result<char>{end, nullptr, 0};
   for_each_codepoint(string_view(begin, to_unsigned(end - begin)),
                      [&](uint32_t cp, string_view sv) {
@@ -1731,13 +1802,37 @@ inline auto find_escape(const char* begin, const char* end)
   return result;
 }
 
+#define FMT_STRING_IMPL(s, base, explicit)                                    \
+  [] {                                                                        \
+    /* Use the hidden visibility as a workaround for a GCC bug (#1973). */    \
+    /* Use a macro-like name to avoid shadowing warnings. */                  \
+    struct FMT_VISIBILITY("hidden") FMT_COMPILE_STRING : base {               \
+      using char_type FMT_MAYBE_UNUSED = fmt::remove_cvref_t<decltype(s[0])>; \
+      FMT_MAYBE_UNUSED FMT_CONSTEXPR explicit                                 \
+      operator fmt::basic_string_view<char_type>() const {                    \
+        return fmt::detail_exported::compile_string_to_view<char_type>(s);    \
+      }                                                                       \
+    };                                                                        \
+    return FMT_COMPILE_STRING();                                              \
+  }()
+
+/**
+ * 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");
+ */
+#define FMT_STRING(s) FMT_STRING_IMPL(s, fmt::detail::compile_string, )
+
 template <size_t width, typename Char, typename OutputIt>
 auto write_codepoint(OutputIt out, char prefix, uint32_t cp) -> OutputIt {
   *out++ = static_cast<Char>('\\');
   *out++ = static_cast<Char>(prefix);
   Char buf[width];
   fill_n(buf, width, static_cast<Char>('0'));
-  format_base2e(4, buf, cp, width);
+  format_uint<4>(buf, cp, width);
   return copy<Char>(buf, buf + width, out);
 }
 
@@ -1758,9 +1853,13 @@ auto write_escaped_cp(OutputIt out, const find_escape_result<Char>& escape)
     *out++ = static_cast<Char>('\\');
     c = static_cast<Char>('t');
     break;
-  case '"':  FMT_FALLTHROUGH;
-  case '\'': FMT_FALLTHROUGH;
-  case '\\': *out++ = static_cast<Char>('\\'); break;
+  case '"':
+    FMT_FALLTHROUGH;
+  case '\'':
+    FMT_FALLTHROUGH;
+  case '\\':
+    *out++ = static_cast<Char>('\\');
+    break;
   default:
     if (escape.cp < 0x100) return write_codepoint<2, Char>(out, 'x', escape.cp);
     if (escape.cp < 0x10000)
@@ -1813,7 +1912,7 @@ auto write_escaped_char(OutputIt out, Char v) -> OutputIt {
 template <typename Char, typename OutputIt>
 FMT_CONSTEXPR auto write_char(OutputIt out, Char value,
                               const format_specs& specs) -> OutputIt {
-  bool is_debug = specs.type() == presentation_type::debug;
+  bool is_debug = specs.type == presentation_type::debug;
   return write_padded<Char>(out, specs, 1, [=](reserve_iterator<OutputIt> it) {
     if (is_debug) return write_escaped_char(it, value);
     *it++ = value;
@@ -1831,6 +1930,56 @@ FMT_CONSTEXPR auto write(OutputIt out, Char value, const format_specs& specs,
              : write<Char>(out, static_cast<unsigned_type>(value), specs, loc);
 }
 
+// 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;
+
+  FMT_CONSTEXPR write_int_data(int num_digits, unsigned prefix,
+                               const format_specs& specs)
+      : size((prefix >> 24) + to_unsigned(num_digits)), padding(0) {
+    if (specs.align == align::numeric) {
+      auto width = to_unsigned(specs.width);
+      if (width > size) {
+        padding = width - size;
+        size = width;
+      }
+    } else if (specs.precision > num_digits) {
+      size = (prefix >> 24) + to_unsigned(specs.precision);
+      padding = to_unsigned(specs.precision - num_digits);
+    }
+  }
+};
+
+// Writes an integer in the format
+//   <left-padding><prefix><numeric-padding><digits><right-padding>
+// where <digits> are written by write_digits(it).
+// prefix contains chars in three lower bytes and the size in the fourth byte.
+template <typename Char, typename OutputIt, typename W>
+FMT_CONSTEXPR FMT_INLINE auto write_int(OutputIt out, int num_digits,
+                                        unsigned prefix,
+                                        const format_specs& specs,
+                                        W write_digits) -> OutputIt {
+  // Slightly faster check for specs.width == 0 && specs.precision == -1.
+  if ((specs.width | (specs.precision + 1)) == 0) {
+    auto it = reserve(out, to_unsigned(num_digits) + (prefix >> 24));
+    if (prefix != 0) {
+      for (unsigned p = prefix & 0xffffff; p != 0; p >>= 8)
+        *it++ = static_cast<Char>(p & 0xff);
+    }
+    return base_iterator(out, write_digits(it));
+  }
+  auto data = write_int_data<Char>(num_digits, prefix, specs);
+  return write_padded<Char, align::right>(
+      out, specs, data.size, [=](reserve_iterator<OutputIt> it) {
+        for (unsigned p = prefix & 0xffffff; p != 0; p >>= 8)
+          *it++ = static_cast<Char>(p & 0xff);
+        it = detail::fill_n(it, data.padding, static_cast<Char>('0'));
+        return write_digits(it);
+      });
+}
+
 template <typename Char> class digit_grouping {
  private:
   std::string grouping_;
@@ -1908,32 +2057,34 @@ auto write_int(OutputIt out, UInt value, unsigned prefix,
   static_assert(std::is_same<uint64_or_128_t<UInt>, UInt>::value, "");
   int num_digits = 0;
   auto buffer = memory_buffer();
-  switch (specs.type()) {
-  default: FMT_ASSERT(false, ""); FMT_FALLTHROUGH;
+  switch (specs.type) {
+  default:
+    FMT_ASSERT(false, "");
+    FMT_FALLTHROUGH;
   case presentation_type::none:
   case presentation_type::dec:
     num_digits = count_digits(value);
     format_decimal<char>(appender(buffer), value, num_digits);
     break;
   case presentation_type::hex:
-    if (specs.alt())
-      prefix_append(prefix, unsigned(specs.upper() ? 'X' : 'x') << 8 | '0');
+    if (specs.alt)
+      prefix_append(prefix, unsigned(specs.upper ? 'X' : 'x') << 8 | '0');
     num_digits = count_digits<4>(value);
-    format_base2e<char>(4, appender(buffer), value, num_digits, specs.upper());
+    format_uint<4, char>(appender(buffer), value, num_digits, specs.upper);
     break;
   case presentation_type::oct:
     num_digits = count_digits<3>(value);
     // Octal prefix '0' is counted as a digit, so only add it if precision
     // is not greater than the number of digits.
-    if (specs.alt() && specs.precision <= num_digits && value != 0)
+    if (specs.alt && specs.precision <= num_digits && value != 0)
       prefix_append(prefix, '0');
-    format_base2e<char>(3, appender(buffer), value, num_digits);
+    format_uint<3, char>(appender(buffer), value, num_digits);
     break;
   case presentation_type::bin:
-    if (specs.alt())
-      prefix_append(prefix, unsigned(specs.upper() ? 'B' : 'b') << 8 | '0');
+    if (specs.alt)
+      prefix_append(prefix, unsigned(specs.upper ? 'B' : 'b') << 8 | '0');
     num_digits = count_digits<1>(value);
-    format_base2e<char>(1, appender(buffer), value, num_digits);
+    format_uint<1, char>(appender(buffer), value, num_digits);
     break;
   case presentation_type::chr:
     return write_char<Char>(out, static_cast<Char>(value), specs);
@@ -1949,14 +2100,12 @@ auto write_int(OutputIt out, UInt value, unsigned prefix,
       });
 }
 
-#if FMT_USE_LOCALE
 // Writes a localized value.
 FMT_API auto write_loc(appender out, loc_value value, const format_specs& specs,
                        locale_ref loc) -> bool;
-#endif
 template <typename OutputIt>
-inline auto write_loc(OutputIt, const loc_value&, const format_specs&,
-                      locale_ref) -> bool {
+inline auto write_loc(OutputIt, loc_value, const format_specs&, locale_ref)
+    -> bool {
   return false;
 }
 
@@ -1966,7 +2115,7 @@ template <typename UInt> struct write_int_arg {
 };
 
 template <typename T>
-FMT_CONSTEXPR auto make_write_int_arg(T value, sign s)
+FMT_CONSTEXPR auto make_write_int_arg(T value, sign_t sign)
     -> write_int_arg<uint32_or_64_or_128_t<T>> {
   auto prefix = 0u;
   auto abs_value = static_cast<uint32_or_64_or_128_t<T>>(value);
@@ -1976,7 +2125,7 @@ FMT_CONSTEXPR auto make_write_int_arg(T value, sign s)
   } else {
     constexpr const unsigned prefixes[4] = {0, 0, 0x1000000u | '+',
                                             0x1000000u | ' '};
-    prefix = prefixes[static_cast<int>(s)];
+    prefix = prefixes[sign];
   }
   return {abs_value, prefix};
 }
@@ -1990,7 +2139,7 @@ template <typename Char = char> struct loc_writer {
 
   template <typename T, FMT_ENABLE_IF(is_integer<T>::value)>
   auto operator()(T value) -> bool {
-    auto arg = make_write_int_arg(value, specs.sign());
+    auto arg = make_write_int_arg(value, specs.sign);
     write_int(out, static_cast<uint64_or_128_t<T>>(arg.abs_value), arg.prefix,
               specs, digit_grouping<Char>(grouping, sep));
     return true;
@@ -2002,99 +2151,65 @@ template <typename Char = char> struct loc_writer {
   }
 };
 
-// Size and padding computation separate from write_int to avoid template bloat.
-struct size_padding {
-  unsigned size;
-  unsigned padding;
-
-  FMT_CONSTEXPR size_padding(int num_digits, unsigned prefix,
-                             const format_specs& specs)
-      : size((prefix >> 24) + to_unsigned(num_digits)), padding(0) {
-    if (specs.align() == align::numeric) {
-      auto width = to_unsigned(specs.width);
-      if (width > size) {
-        padding = width - size;
-        size = width;
-      }
-    } else if (specs.precision > num_digits) {
-      size = (prefix >> 24) + to_unsigned(specs.precision);
-      padding = to_unsigned(specs.precision - num_digits);
-    }
-  }
-};
-
 template <typename Char, typename OutputIt, typename T>
 FMT_CONSTEXPR FMT_INLINE auto write_int(OutputIt out, write_int_arg<T> arg,
-                                        const format_specs& specs) -> OutputIt {
+                                        const format_specs& specs, locale_ref)
+    -> OutputIt {
   static_assert(std::is_same<T, uint32_or_64_or_128_t<T>>::value, "");
-
-  constexpr int buffer_size = num_bits<T>();
-  char buffer[buffer_size];
-  if (is_constant_evaluated()) fill_n(buffer, buffer_size, '\0');
-  const char* begin = nullptr;
-  const char* end = buffer + buffer_size;
-
   auto abs_value = arg.abs_value;
   auto prefix = arg.prefix;
-  switch (specs.type()) {
-  default: FMT_ASSERT(false, ""); FMT_FALLTHROUGH;
+  switch (specs.type) {
+  default:
+    FMT_ASSERT(false, "");
+    FMT_FALLTHROUGH;
   case presentation_type::none:
-  case presentation_type::dec:
-    begin = do_format_decimal(buffer, abs_value, buffer_size);
-    break;
-  case presentation_type::hex:
-    begin = do_format_base2e(4, buffer, abs_value, buffer_size, specs.upper());
-    if (specs.alt())
-      prefix_append(prefix, unsigned(specs.upper() ? 'X' : 'x') << 8 | '0');
-    break;
+  case presentation_type::dec: {
+    int num_digits = count_digits(abs_value);
+    return write_int<Char>(
+        out, num_digits, prefix, specs, [=](reserve_iterator<OutputIt> it) {
+          return format_decimal<Char>(it, abs_value, num_digits).end;
+        });
+  }
+  case presentation_type::hex: {
+    if (specs.alt)
+      prefix_append(prefix, unsigned(specs.upper ? 'X' : 'x') << 8 | '0');
+    int num_digits = count_digits<4>(abs_value);
+    return write_int<Char>(
+        out, num_digits, prefix, specs, [=](reserve_iterator<OutputIt> it) {
+          return format_uint<4, Char>(it, abs_value, num_digits, specs.upper);
+        });
+  }
   case presentation_type::oct: {
-    begin = do_format_base2e(3, buffer, abs_value, buffer_size);
+    int num_digits = count_digits<3>(abs_value);
     // Octal prefix '0' is counted as a digit, so only add it if precision
     // is not greater than the number of digits.
-    auto num_digits = end - begin;
-    if (specs.alt() && specs.precision <= num_digits && abs_value != 0)
+    if (specs.alt && specs.precision <= num_digits && abs_value != 0)
       prefix_append(prefix, '0');
-    break;
+    return write_int<Char>(
+        out, num_digits, prefix, specs, [=](reserve_iterator<OutputIt> it) {
+          return format_uint<3, Char>(it, abs_value, num_digits);
+        });
+  }
+  case presentation_type::bin: {
+    if (specs.alt)
+      prefix_append(prefix, unsigned(specs.upper ? 'B' : 'b') << 8 | '0');
+    int num_digits = count_digits<1>(abs_value);
+    return write_int<Char>(
+        out, num_digits, prefix, specs, [=](reserve_iterator<OutputIt> it) {
+          return format_uint<1, Char>(it, abs_value, num_digits);
+        });
   }
-  case presentation_type::bin:
-    begin = do_format_base2e(1, buffer, abs_value, buffer_size);
-    if (specs.alt())
-      prefix_append(prefix, unsigned(specs.upper() ? 'B' : 'b') << 8 | '0');
-    break;
   case presentation_type::chr:
     return write_char<Char>(out, static_cast<Char>(abs_value), specs);
   }
-
-  // Write an integer in the format
-  //   <left-padding><prefix><numeric-padding><digits><right-padding>
-  // prefix contains chars in three lower bytes and the size in the fourth byte.
-  int num_digits = static_cast<int>(end - begin);
-  // Slightly faster check for specs.width == 0 && specs.precision == -1.
-  if ((specs.width | (specs.precision + 1)) == 0) {
-    auto it = reserve(out, to_unsigned(num_digits) + (prefix >> 24));
-    for (unsigned p = prefix & 0xffffff; p != 0; p >>= 8)
-      *it++ = static_cast<Char>(p & 0xff);
-    return base_iterator(out, copy<Char>(begin, end, it));
-  }
-  auto sp = size_padding(num_digits, prefix, specs);
-  unsigned padding = sp.padding;
-  return write_padded<Char, align::right>(
-      out, specs, sp.size, [=](reserve_iterator<OutputIt> it) {
-        for (unsigned p = prefix & 0xffffff; p != 0; p >>= 8)
-          *it++ = static_cast<Char>(p & 0xff);
-        it = detail::fill_n(it, padding, static_cast<Char>('0'));
-        return copy<Char>(begin, end, it);
-      });
 }
-
 template <typename Char, typename OutputIt, typename T>
 FMT_CONSTEXPR FMT_NOINLINE auto write_int_noinline(OutputIt out,
                                                    write_int_arg<T> arg,
-                                                   const format_specs& specs)
-    -> OutputIt {
-  return write_int<Char>(out, arg, specs);
+                                                   const format_specs& specs,
+                                                   locale_ref loc) -> OutputIt {
+  return write_int<Char>(out, arg, specs, loc);
 }
-
 template <typename Char, typename T,
           FMT_ENABLE_IF(is_integral<T>::value &&
                         !std::is_same<T, bool>::value &&
@@ -2102,11 +2217,10 @@ template <typename Char, typename T,
 FMT_CONSTEXPR FMT_INLINE auto write(basic_appender<Char> out, T value,
                                     const format_specs& specs, locale_ref loc)
     -> basic_appender<Char> {
-  if (specs.localized() && write_loc(out, value, specs, loc)) return out;
-  return write_int_noinline<Char>(out, make_write_int_arg(value, specs.sign()),
-                                  specs);
+  if (specs.localized && write_loc(out, value, specs, loc)) return out;
+  return write_int_noinline<Char>(out, make_write_int_arg(value, specs.sign),
+                                  specs, loc);
 }
-
 // An inlined version of write used in format string compilation.
 template <typename Char, typename OutputIt, typename T,
           FMT_ENABLE_IF(is_integral<T>::value &&
@@ -2116,10 +2230,51 @@ template <typename Char, typename OutputIt, typename T,
 FMT_CONSTEXPR FMT_INLINE auto write(OutputIt out, T value,
                                     const format_specs& specs, locale_ref loc)
     -> OutputIt {
-  if (specs.localized() && write_loc(out, value, specs, loc)) return out;
-  return write_int<Char>(out, make_write_int_arg(value, specs.sign()), specs);
+  if (specs.localized && write_loc(out, value, specs, loc)) return out;
+  return write_int<Char>(out, make_write_int_arg(value, specs.sign), specs,
+                         loc);
 }
 
+// An output iterator that counts the number of objects written to it and
+// discards them.
+class counting_iterator {
+ private:
+  size_t count_;
+
+ public:
+  using iterator_category = std::output_iterator_tag;
+  using difference_type = std::ptrdiff_t;
+  using pointer = void;
+  using reference = void;
+  FMT_UNCHECKED_ITERATOR(counting_iterator);
+
+  struct value_type {
+    template <typename T> FMT_CONSTEXPR void operator=(const T&) {}
+  };
+
+  FMT_CONSTEXPR counting_iterator() : count_(0) {}
+
+  FMT_CONSTEXPR auto count() const -> size_t { return count_; }
+
+  FMT_CONSTEXPR auto operator++() -> counting_iterator& {
+    ++count_;
+    return *this;
+  }
+  FMT_CONSTEXPR auto operator++(int) -> counting_iterator {
+    auto it = *this;
+    ++*this;
+    return it;
+  }
+
+  FMT_CONSTEXPR friend auto operator+(counting_iterator it, difference_type n)
+      -> counting_iterator {
+    it.count_ += static_cast<size_t>(n);
+    return it;
+  }
+
+  FMT_CONSTEXPR auto operator*() const -> value_type { return {}; }
+};
+
 template <typename Char, typename OutputIt>
 FMT_CONSTEXPR auto write(OutputIt out, basic_string_view<Char> s,
                          const format_specs& specs) -> OutputIt {
@@ -2127,34 +2282,33 @@ FMT_CONSTEXPR auto write(OutputIt out, basic_string_view<Char> s,
   auto size = s.size();
   if (specs.precision >= 0 && to_unsigned(specs.precision) < size)
     size = code_point_index(s, to_unsigned(specs.precision));
-
-  bool is_debug = specs.type() == presentation_type::debug;
-  if (is_debug) {
-    auto buf = counting_buffer<Char>();
-    write_escaped_string(basic_appender<Char>(buf), s);
-    size = buf.count();
-  }
-
+  bool is_debug = specs.type == presentation_type::debug;
   size_t width = 0;
+
+  if (is_debug) size = write_escaped_string(counting_iterator{}, s).count();
+
   if (specs.width != 0) {
-    width =
-        is_debug ? size : compute_width(basic_string_view<Char>(data, size));
+    if (is_debug)
+      width = size;
+    else
+      width = compute_width(basic_string_view<Char>(data, size));
   }
-  return write_padded<Char>(
-      out, specs, size, width, [=](reserve_iterator<OutputIt> it) {
-        return is_debug ? write_escaped_string(it, s)
-                        : copy<Char>(data, data + size, it);
-      });
+  return write_padded<Char>(out, specs, size, width,
+                            [=](reserve_iterator<OutputIt> it) {
+                              if (is_debug) return write_escaped_string(it, s);
+                              return copy<Char>(data, data + size, it);
+                            });
 }
 template <typename Char, typename OutputIt>
-FMT_CONSTEXPR auto write(OutputIt out, basic_string_view<Char> s,
+FMT_CONSTEXPR auto write(OutputIt out,
+                         basic_string_view<type_identity_t<Char>> s,
                          const format_specs& specs, locale_ref) -> OutputIt {
   return write<Char>(out, s, specs);
 }
 template <typename Char, typename OutputIt>
 FMT_CONSTEXPR auto write(OutputIt out, const Char* s, const format_specs& specs,
                          locale_ref) -> OutputIt {
-  if (specs.type() == presentation_type::pointer)
+  if (specs.type == presentation_type::pointer)
     return write_ptr<Char>(out, bit_cast<uintptr_t>(s), &specs);
   if (!s) report_error("string pointer is null");
   return write<Char>(out, basic_string_view<Char>(s), specs, {});
@@ -2177,23 +2331,30 @@ FMT_CONSTEXPR auto write(OutputIt out, T value) -> OutputIt {
     return out;
   }
   if (negative) *out++ = static_cast<Char>('-');
-  return format_decimal<Char>(out, abs_value, num_digits);
+  return format_decimal<Char>(out, abs_value, num_digits).end;
 }
 
+// DEPRECATED!
 template <typename Char>
 FMT_CONSTEXPR auto parse_align(const Char* begin, const Char* end,
                                format_specs& specs) -> const Char* {
   FMT_ASSERT(begin != end, "");
-  auto alignment = align::none;
+  auto align = align::none;
   auto p = begin + code_point_length(begin);
   if (end - p <= 0) p = begin;
   for (;;) {
     switch (to_ascii(*p)) {
-    case '<': alignment = align::left; break;
-    case '>': alignment = align::right; break;
-    case '^': alignment = align::center; break;
+    case '<':
+      align = align::left;
+      break;
+    case '>':
+      align = align::right;
+      break;
+    case '^':
+      align = align::center;
+      break;
     }
-    if (alignment != align::none) {
+    if (align != align::none) {
       if (p != begin) {
         auto c = *begin;
         if (c == '}') return begin;
@@ -2201,7 +2362,7 @@ FMT_CONSTEXPR auto parse_align(const Char* begin, const Char* end,
           report_error("invalid fill character '{'");
           return begin;
         }
-        specs.set_fill(basic_string_view<Char>(begin, to_unsigned(p - begin)));
+        specs.fill = basic_string_view<Char>(begin, to_unsigned(p - begin));
         begin = p + 1;
       } else {
         ++begin;
@@ -2212,25 +2373,68 @@ FMT_CONSTEXPR auto parse_align(const Char* begin, const Char* end,
     }
     p = begin;
   }
-  specs.set_align(alignment);
+  specs.align = align;
   return begin;
 }
 
+// A floating-point presentation format.
+enum class float_format : unsigned char {
+  general,  // General: exponent notation or fixed point based on magnitude.
+  exp,      // Exponent notation with the default precision of 6, e.g. 1.2e-3.
+  fixed     // Fixed point with the default precision of 6, e.g. 0.0012.
+};
+
+struct float_specs {
+  int precision;
+  float_format format : 8;
+  sign_t sign : 8;
+  bool locale : 1;
+  bool binary32 : 1;
+  bool showpoint : 1;
+};
+
+// DEPRECATED!
+FMT_CONSTEXPR inline auto parse_float_type_spec(const format_specs& specs)
+    -> float_specs {
+  auto result = float_specs();
+  result.showpoint = specs.alt;
+  result.locale = specs.localized;
+  switch (specs.type) {
+  default:
+    FMT_FALLTHROUGH;
+  case presentation_type::none:
+    result.format = float_format::general;
+    break;
+  case presentation_type::exp:
+    result.format = float_format::exp;
+    result.showpoint |= specs.precision != 0;
+    break;
+  case presentation_type::fixed:
+    result.format = float_format::fixed;
+    result.showpoint |= specs.precision != 0;
+    break;
+  case presentation_type::general:
+    result.format = float_format::general;
+    break;
+  }
+  return result;
+}
+
 template <typename Char, typename OutputIt>
 FMT_CONSTEXPR20 auto write_nonfinite(OutputIt out, bool isnan,
-                                     format_specs specs, sign s) -> OutputIt {
+                                     format_specs specs, sign_t sign)
+    -> OutputIt {
   auto str =
-      isnan ? (specs.upper() ? "NAN" : "nan") : (specs.upper() ? "INF" : "inf");
+      isnan ? (specs.upper ? "NAN" : "nan") : (specs.upper ? "INF" : "inf");
   constexpr size_t str_size = 3;
-  auto size = str_size + (s != sign::none ? 1 : 0);
+  auto size = str_size + (sign ? 1 : 0);
   // Replace '0'-padding with space for non-finite values.
   const bool is_zero_fill =
-      specs.fill_size() == 1 && specs.fill_unit<Char>() == '0';
-  if (is_zero_fill) specs.set_fill(' ');
+      specs.fill.size() == 1 && specs.fill.template get<Char>() == '0';
+  if (is_zero_fill) specs.fill = ' ';
   return write_padded<Char>(out, specs, size,
                             [=](reserve_iterator<OutputIt> it) {
-                              if (s != sign::none)
-                                *it++ = detail::getsign<Char>(s);
+                              if (sign) *it++ = detail::sign<Char>(sign);
                               return copy<Char>(str, str + str_size, it);
                             });
 }
@@ -2258,7 +2462,7 @@ constexpr auto write_significand(OutputIt out, const char* significand,
 template <typename Char, typename OutputIt, typename UInt>
 inline auto write_significand(OutputIt out, UInt significand,
                               int significand_size) -> OutputIt {
-  return format_decimal<Char>(out, significand, significand_size);
+  return format_decimal<Char>(out, significand, significand_size).end;
 }
 template <typename Char, typename OutputIt, typename T, typename Grouping>
 FMT_CONSTEXPR20 auto write_significand(OutputIt out, T significand,
@@ -2278,13 +2482,14 @@ template <typename Char, typename UInt,
           FMT_ENABLE_IF(std::is_integral<UInt>::value)>
 inline auto write_significand(Char* out, UInt significand, int significand_size,
                               int integral_size, Char decimal_point) -> Char* {
-  if (!decimal_point) return format_decimal(out, significand, significand_size);
+  if (!decimal_point)
+    return format_decimal(out, significand, significand_size).end;
   out += significand_size + 1;
   Char* end = out;
   int floating_size = significand_size - integral_size;
   for (int i = floating_size / 2; i > 0; --i) {
     out -= 2;
-    write2digits(out, static_cast<std::size_t>(significand % 100));
+    copy2(out, digits2(static_cast<std::size_t>(significand % 100)));
     significand /= 100;
   }
   if (floating_size % 2 != 0) {
@@ -2341,31 +2546,33 @@ FMT_CONSTEXPR20 auto write_significand(OutputIt out, T significand,
 template <typename Char, typename OutputIt, typename DecimalFP,
           typename Grouping = digit_grouping<Char>>
 FMT_CONSTEXPR20 auto do_write_float(OutputIt out, const DecimalFP& f,
-                                    const format_specs& specs, sign s,
-                                    locale_ref loc) -> OutputIt {
+                                    const format_specs& specs,
+                                    float_specs fspecs, locale_ref loc)
+    -> OutputIt {
   auto significand = f.significand;
   int significand_size = get_significand_size(f);
   const Char zero = static_cast<Char>('0');
-  size_t size = to_unsigned(significand_size) + (s != sign::none ? 1 : 0);
+  auto sign = fspecs.sign;
+  size_t size = to_unsigned(significand_size) + (sign ? 1 : 0);
   using iterator = reserve_iterator<OutputIt>;
 
-  Char decimal_point = specs.localized() ? detail::decimal_point<Char>(loc)
-                                         : static_cast<Char>('.');
+  Char decimal_point =
+      fspecs.locale ? detail::decimal_point<Char>(loc) : static_cast<Char>('.');
 
   int output_exp = f.exponent + significand_size - 1;
   auto use_exp_format = [=]() {
-    if (specs.type() == presentation_type::exp) return true;
-    if (specs.type() == presentation_type::fixed) return false;
+    if (fspecs.format == float_format::exp) return true;
+    if (fspecs.format != float_format::general) return false;
     // Use the fixed notation if the exponent is in [exp_lower, exp_upper),
     // e.g. 0.0001 instead of 1e-04. Otherwise use the exponent notation.
     const int exp_lower = -4, exp_upper = 16;
     return output_exp < exp_lower ||
-           output_exp >= (specs.precision > 0 ? specs.precision : exp_upper);
+           output_exp >= (fspecs.precision > 0 ? fspecs.precision : exp_upper);
   };
   if (use_exp_format()) {
     int num_zeros = 0;
-    if (specs.alt()) {
-      num_zeros = specs.precision - significand_size;
+    if (fspecs.showpoint) {
+      num_zeros = fspecs.precision - significand_size;
       if (num_zeros < 0) num_zeros = 0;
       size += to_unsigned(num_zeros);
     } else if (significand_size == 1) {
@@ -2376,9 +2583,9 @@ FMT_CONSTEXPR20 auto do_write_float(OutputIt out, const DecimalFP& f,
     if (abs_output_exp >= 100) exp_digits = abs_output_exp >= 1000 ? 4 : 3;
 
     size += to_unsigned((decimal_point ? 1 : 0) + 2 + exp_digits);
-    char exp_char = specs.upper() ? 'E' : 'e';
+    char exp_char = specs.upper ? 'E' : 'e';
     auto write = [=](iterator it) {
-      if (s != sign::none) *it++ = detail::getsign<Char>(s);
+      if (sign) *it++ = detail::sign<Char>(sign);
       // Insert a decimal point after the first digit and add an exponent.
       it = write_significand(it, significand, significand_size, 1,
                              decimal_point);
@@ -2395,32 +2602,31 @@ FMT_CONSTEXPR20 auto do_write_float(OutputIt out, const DecimalFP& f,
   if (f.exponent >= 0) {
     // 1234e5 -> 123400000[.0+]
     size += to_unsigned(f.exponent);
-    int num_zeros = specs.precision - exp;
+    int num_zeros = fspecs.precision - exp;
     abort_fuzzing_if(num_zeros > 5000);
-    if (specs.alt()) {
+    if (fspecs.showpoint) {
       ++size;
-      if (num_zeros <= 0 && specs.type() != presentation_type::fixed)
-        num_zeros = 0;
+      if (num_zeros <= 0 && fspecs.format != float_format::fixed) num_zeros = 0;
       if (num_zeros > 0) size += to_unsigned(num_zeros);
     }
-    auto grouping = Grouping(loc, specs.localized());
+    auto grouping = Grouping(loc, fspecs.locale);
     size += to_unsigned(grouping.count_separators(exp));
     return write_padded<Char, align::right>(out, specs, size, [&](iterator it) {
-      if (s != sign::none) *it++ = detail::getsign<Char>(s);
+      if (sign) *it++ = detail::sign<Char>(sign);
       it = write_significand<Char>(it, significand, significand_size,
                                    f.exponent, grouping);
-      if (!specs.alt()) return it;
+      if (!fspecs.showpoint) return it;
       *it++ = decimal_point;
       return num_zeros > 0 ? detail::fill_n(it, num_zeros, zero) : it;
     });
   } else if (exp > 0) {
     // 1234e-2 -> 12.34[0+]
-    int num_zeros = specs.alt() ? specs.precision - significand_size : 0;
-    size += 1 + static_cast<unsigned>(max_of(num_zeros, 0));
-    auto grouping = Grouping(loc, specs.localized());
+    int num_zeros = fspecs.showpoint ? fspecs.precision - significand_size : 0;
+    size += 1 + to_unsigned(num_zeros > 0 ? num_zeros : 0);
+    auto grouping = Grouping(loc, fspecs.locale);
     size += to_unsigned(grouping.count_separators(exp));
     return write_padded<Char, align::right>(out, specs, size, [&](iterator it) {
-      if (s != sign::none) *it++ = detail::getsign<Char>(s);
+      if (sign) *it++ = detail::sign<Char>(sign);
       it = write_significand(it, significand, significand_size, exp,
                              decimal_point, grouping);
       return num_zeros > 0 ? detail::fill_n(it, num_zeros, zero) : it;
@@ -2428,14 +2634,14 @@ FMT_CONSTEXPR20 auto do_write_float(OutputIt out, const DecimalFP& f,
   }
   // 1234e-6 -> 0.001234
   int num_zeros = -exp;
-  if (significand_size == 0 && specs.precision >= 0 &&
-      specs.precision < num_zeros) {
-    num_zeros = specs.precision;
+  if (significand_size == 0 && fspecs.precision >= 0 &&
+      fspecs.precision < num_zeros) {
+    num_zeros = fspecs.precision;
   }
-  bool pointy = num_zeros != 0 || significand_size != 0 || specs.alt();
+  bool pointy = num_zeros != 0 || significand_size != 0 || fspecs.showpoint;
   size += 1 + (pointy ? 1 : 0) + to_unsigned(num_zeros);
   return write_padded<Char, align::right>(out, specs, size, [&](iterator it) {
-    if (s != sign::none) *it++ = detail::getsign<Char>(s);
+    if (sign) *it++ = detail::sign<Char>(sign);
     *it++ = zero;
     if (!pointy) return it;
     *it++ = decimal_point;
@@ -2460,13 +2666,14 @@ template <typename Char> class fallback_digit_grouping {
 
 template <typename Char, typename OutputIt, typename DecimalFP>
 FMT_CONSTEXPR20 auto write_float(OutputIt out, const DecimalFP& f,
-                                 const format_specs& specs, sign s,
+                                 const format_specs& specs, float_specs fspecs,
                                  locale_ref loc) -> OutputIt {
   if (is_constant_evaluated()) {
     return do_write_float<Char, OutputIt, DecimalFP,
-                          fallback_digit_grouping<Char>>(out, f, specs, s, loc);
+                          fallback_digit_grouping<Char>>(out, f, specs, fspecs,
+                                                         loc);
   } else {
-    return do_write_float<Char>(out, f, specs, s, loc);
+    return do_write_float<Char>(out, f, specs, fspecs, loc);
   }
 }
 
@@ -2519,48 +2726,52 @@ inline FMT_CONSTEXPR20 void adjust_precision(int& precision, int exp10) {
 
 class bigint {
  private:
-  // A bigint is a number in the form bigit_[N - 1] ... bigit_[0] * 32^exp_.
-  using bigit = uint32_t;  // A big digit.
+  // A bigint is stored as an array of bigits (big digits), with bigit at index
+  // 0 being the least significant one.
+  using bigit = uint32_t;
   using double_bigit = uint64_t;
-  enum { bigit_bits = num_bits<bigit>() };
   enum { bigits_capacity = 32 };
   basic_memory_buffer<bigit, bigits_capacity> bigits_;
   int exp_;
 
-  friend struct formatter<bigint>;
-
-  FMT_CONSTEXPR auto get_bigit(int i) const -> bigit {
-    return i >= exp_ && i < num_bigits() ? bigits_[i - exp_] : 0;
+  FMT_CONSTEXPR20 auto operator[](int index) const -> bigit {
+    return bigits_[to_unsigned(index)];
+  }
+  FMT_CONSTEXPR20 auto operator[](int index) -> bigit& {
+    return bigits_[to_unsigned(index)];
   }
 
-  FMT_CONSTEXPR void subtract_bigits(int index, bigit other, bigit& borrow) {
-    auto result = double_bigit(bigits_[index]) - other - borrow;
-    bigits_[index] = static_cast<bigit>(result);
+  static constexpr const int bigit_bits = num_bits<bigit>();
+
+  friend struct formatter<bigint>;
+
+  FMT_CONSTEXPR20 void subtract_bigits(int index, bigit other, bigit& borrow) {
+    auto result = static_cast<double_bigit>((*this)[index]) - other - borrow;
+    (*this)[index] = static_cast<bigit>(result);
     borrow = static_cast<bigit>(result >> (bigit_bits * 2 - 1));
   }
 
-  FMT_CONSTEXPR void remove_leading_zeros() {
+  FMT_CONSTEXPR20 void remove_leading_zeros() {
     int num_bigits = static_cast<int>(bigits_.size()) - 1;
-    while (num_bigits > 0 && bigits_[num_bigits] == 0) --num_bigits;
+    while (num_bigits > 0 && (*this)[num_bigits] == 0) --num_bigits;
     bigits_.resize(to_unsigned(num_bigits + 1));
   }
 
   // Computes *this -= other assuming aligned bigints and *this >= other.
-  FMT_CONSTEXPR void subtract_aligned(const bigint& other) {
+  FMT_CONSTEXPR20 void subtract_aligned(const bigint& other) {
     FMT_ASSERT(other.exp_ >= exp_, "unaligned bigints");
     FMT_ASSERT(compare(*this, other) >= 0, "");
     bigit borrow = 0;
     int i = other.exp_ - exp_;
     for (size_t j = 0, n = other.bigits_.size(); j != n; ++i, ++j)
       subtract_bigits(i, other.bigits_[j], borrow);
-    if (borrow != 0) subtract_bigits(i, 0, borrow);
-    FMT_ASSERT(borrow == 0, "");
+    while (borrow > 0) subtract_bigits(i, 0, borrow);
     remove_leading_zeros();
   }
 
-  FMT_CONSTEXPR void multiply(uint32_t value) {
-    bigit carry = 0;
+  FMT_CONSTEXPR20 void multiply(uint32_t value) {
     const double_bigit wide_value = value;
+    bigit carry = 0;
     for (size_t i = 0, n = bigits_.size(); i < n; ++i) {
       double_bigit result = bigits_[i] * wide_value + carry;
       bigits_[i] = static_cast<bigit>(result);
@@ -2571,7 +2782,7 @@ class bigint {
 
   template <typename UInt, FMT_ENABLE_IF(std::is_same<UInt, uint64_t>::value ||
                                          std::is_same<UInt, uint128_t>::value)>
-  FMT_CONSTEXPR void multiply(UInt value) {
+  FMT_CONSTEXPR20 void multiply(UInt value) {
     using half_uint =
         conditional_t<std::is_same<UInt, uint128_t>::value, uint64_t, uint32_t>;
     const int shift = num_bits<half_uint>() - bigit_bits;
@@ -2592,7 +2803,7 @@ class bigint {
 
   template <typename UInt, FMT_ENABLE_IF(std::is_same<UInt, uint64_t>::value ||
                                          std::is_same<UInt, uint128_t>::value)>
-  FMT_CONSTEXPR void assign(UInt n) {
+  FMT_CONSTEXPR20 void assign(UInt n) {
     size_t num_bigits = 0;
     do {
       bigits_[num_bigits++] = static_cast<bigit>(n);
@@ -2603,13 +2814,13 @@ class bigint {
   }
 
  public:
-  FMT_CONSTEXPR bigint() : exp_(0) {}
+  FMT_CONSTEXPR20 bigint() : exp_(0) {}
   explicit bigint(uint64_t n) { assign(n); }
 
   bigint(const bigint&) = delete;
   void operator=(const bigint&) = delete;
 
-  FMT_CONSTEXPR void assign(const bigint& other) {
+  FMT_CONSTEXPR20 void assign(const bigint& other) {
     auto size = other.bigits_.size();
     bigits_.resize(size);
     auto data = other.bigits_.data();
@@ -2617,16 +2828,16 @@ class bigint {
     exp_ = other.exp_;
   }
 
-  template <typename Int> FMT_CONSTEXPR void operator=(Int n) {
+  template <typename Int> FMT_CONSTEXPR20 void operator=(Int n) {
     FMT_ASSERT(n > 0, "");
     assign(uint64_or_128_t<Int>(n));
   }
 
-  FMT_CONSTEXPR auto num_bigits() const -> int {
+  FMT_CONSTEXPR20 auto num_bigits() const -> int {
     return static_cast<int>(bigits_.size()) + exp_;
   }
 
-  FMT_CONSTEXPR auto operator<<=(int shift) -> bigint& {
+  FMT_NOINLINE FMT_CONSTEXPR20 auto operator<<=(int shift) -> bigint& {
     FMT_ASSERT(shift >= 0, "");
     exp_ += shift / bigit_bits;
     shift %= bigit_bits;
@@ -2641,39 +2852,49 @@ class bigint {
     return *this;
   }
 
-  template <typename Int> FMT_CONSTEXPR auto operator*=(Int value) -> bigint& {
+  template <typename Int>
+  FMT_CONSTEXPR20 auto operator*=(Int value) -> bigint& {
     FMT_ASSERT(value > 0, "");
     multiply(uint32_or_64_or_128_t<Int>(value));
     return *this;
   }
 
-  friend FMT_CONSTEXPR auto compare(const bigint& b1, const bigint& b2) -> int {
-    int num_bigits1 = b1.num_bigits(), num_bigits2 = b2.num_bigits();
-    if (num_bigits1 != num_bigits2) return num_bigits1 > num_bigits2 ? 1 : -1;
-    int i = static_cast<int>(b1.bigits_.size()) - 1;
-    int j = static_cast<int>(b2.bigits_.size()) - 1;
+  friend FMT_CONSTEXPR20 auto compare(const bigint& lhs, const bigint& rhs)
+      -> int {
+    int num_lhs_bigits = lhs.num_bigits(), num_rhs_bigits = rhs.num_bigits();
+    if (num_lhs_bigits != num_rhs_bigits)
+      return num_lhs_bigits > num_rhs_bigits ? 1 : -1;
+    int i = static_cast<int>(lhs.bigits_.size()) - 1;
+    int j = static_cast<int>(rhs.bigits_.size()) - 1;
     int end = i - j;
     if (end < 0) end = 0;
     for (; i >= end; --i, --j) {
-      bigit b1_bigit = b1.bigits_[i], b2_bigit = b2.bigits_[j];
-      if (b1_bigit != b2_bigit) return b1_bigit > b2_bigit ? 1 : -1;
+      bigit lhs_bigit = lhs[i], rhs_bigit = rhs[j];
+      if (lhs_bigit != rhs_bigit) return lhs_bigit > rhs_bigit ? 1 : -1;
     }
     if (i != j) return i > j ? 1 : -1;
     return 0;
   }
 
   // Returns compare(lhs1 + lhs2, rhs).
-  friend FMT_CONSTEXPR auto add_compare(const bigint& lhs1, const bigint& lhs2,
-                                        const bigint& rhs) -> int {
-    int max_lhs_bigits = max_of(lhs1.num_bigits(), lhs2.num_bigits());
+  friend FMT_CONSTEXPR20 auto add_compare(const bigint& lhs1,
+                                          const bigint& lhs2, const bigint& rhs)
+      -> int {
+    auto minimum = [](int a, int b) { return a < b ? a : b; };
+    auto maximum = [](int a, int b) { return a > b ? a : b; };
+    int max_lhs_bigits = maximum(lhs1.num_bigits(), lhs2.num_bigits());
     int num_rhs_bigits = rhs.num_bigits();
     if (max_lhs_bigits + 1 < num_rhs_bigits) return -1;
     if (max_lhs_bigits > num_rhs_bigits) return 1;
+    auto get_bigit = [](const bigint& n, int i) -> bigit {
+      return i >= n.exp_ && i < n.num_bigits() ? n[i - n.exp_] : 0;
+    };
     double_bigit borrow = 0;
-    int min_exp = min_of(min_of(lhs1.exp_, lhs2.exp_), rhs.exp_);
+    int min_exp = minimum(minimum(lhs1.exp_, lhs2.exp_), rhs.exp_);
     for (int i = num_rhs_bigits - 1; i >= min_exp; --i) {
-      double_bigit sum = double_bigit(lhs1.get_bigit(i)) + lhs2.get_bigit(i);
-      bigit rhs_bigit = rhs.get_bigit(i);
+      double_bigit sum =
+          static_cast<double_bigit>(get_bigit(lhs1, i)) + get_bigit(lhs2, i);
+      bigit rhs_bigit = get_bigit(rhs, i);
       if (sum > rhs_bigit + borrow) return 1;
       borrow = rhs_bigit + borrow - sum;
       if (borrow > 1) return -1;
@@ -2686,8 +2907,10 @@ class bigint {
   FMT_CONSTEXPR20 void assign_pow10(int exp) {
     FMT_ASSERT(exp >= 0, "");
     if (exp == 0) return *this = 1;
-    int bitmask = 1 << (num_bits<unsigned>() -
-                        countl_zero(static_cast<uint32_t>(exp)) - 1);
+    // Find the top bit.
+    int bitmask = 1;
+    while (exp >= bitmask) bitmask <<= 1;
+    bitmask >>= 1;
     // pow(10, exp) = pow(5, exp) * pow(2, exp). First compute pow(5, exp) by
     // repeated squaring and multiplication.
     *this = 5;
@@ -2711,17 +2934,17 @@ class bigint {
       // cross-product terms n[i] * n[j] such that i + j == bigit_index.
       for (int i = 0, j = bigit_index; j >= 0; ++i, --j) {
         // Most terms are multiplied twice which can be optimized in the future.
-        sum += double_bigit(n[i]) * n[j];
+        sum += static_cast<double_bigit>(n[i]) * n[j];
       }
-      bigits_[bigit_index] = static_cast<bigit>(sum);
+      (*this)[bigit_index] = static_cast<bigit>(sum);
       sum >>= num_bits<bigit>();  // Compute the carry.
     }
     // Do the same for the top half.
     for (int bigit_index = num_bigits; bigit_index < num_result_bigits;
          ++bigit_index) {
       for (int j = num_bigits - 1, i = bigit_index - j; i < num_bigits;)
-        sum += double_bigit(n[i++]) * n[j--];
-      bigits_[bigit_index] = static_cast<bigit>(sum);
+        sum += static_cast<double_bigit>(n[i++]) * n[j--];
+      (*this)[bigit_index] = static_cast<bigit>(sum);
       sum >>= num_bits<bigit>();
     }
     remove_leading_zeros();
@@ -2730,7 +2953,7 @@ class bigint {
 
   // If this bigint has a bigger exponent than other, adds trailing zero to make
   // exponents equal. This simplifies some operations such as subtraction.
-  FMT_CONSTEXPR void align(const bigint& other) {
+  FMT_CONSTEXPR20 void align(const bigint& other) {
     int exp_difference = exp_ - other.exp_;
     if (exp_difference <= 0) return;
     int num_bigits = static_cast<int>(bigits_.size());
@@ -2743,7 +2966,7 @@ class bigint {
 
   // Divides this bignum by divisor, assigning the remainder to this and
   // returning the quotient.
-  FMT_CONSTEXPR auto divmod_assign(const bigint& divisor) -> int {
+  FMT_CONSTEXPR20 auto divmod_assign(const bigint& divisor) -> int {
     FMT_ASSERT(this != &divisor, "");
     if (compare(*this, divisor) < 0) return 0;
     FMT_ASSERT(divisor.bigits_[divisor.bigits_.size() - 1u] != 0, "");
@@ -2914,17 +3137,18 @@ FMT_CONSTEXPR20 void format_hexfloat(Float value, format_specs specs,
   // Assume Float is in the format [sign][exponent][significand].
   using carrier_uint = typename info::carrier_uint;
 
-  const auto num_float_significand_bits = detail::num_significand_bits<Float>();
+  constexpr auto num_float_significand_bits =
+      detail::num_significand_bits<Float>();
 
   basic_fp<carrier_uint> f(value);
   f.e += num_float_significand_bits;
   if (!has_implicit_bit<Float>()) --f.e;
 
-  const auto num_fraction_bits =
+  constexpr auto num_fraction_bits =
       num_float_significand_bits + (has_implicit_bit<Float>() ? 1 : 0);
-  const auto num_xdigits = (num_fraction_bits + 3) / 4;
+  constexpr auto num_xdigits = (num_fraction_bits + 3) / 4;
 
-  const auto leading_shift = ((num_xdigits - 1) * 4);
+  constexpr auto leading_shift = ((num_xdigits - 1) * 4);
   const auto leading_mask = carrier_uint(0xF) << leading_shift;
   const auto leading_xdigit =
       static_cast<uint32_t>((f.f & leading_mask) >> leading_shift);
@@ -2956,20 +3180,20 @@ FMT_CONSTEXPR20 void format_hexfloat(Float value, format_specs specs,
 
   char xdigits[num_bits<carrier_uint>() / 4];
   detail::fill_n(xdigits, sizeof(xdigits), '0');
-  format_base2e(4, xdigits, f.f, num_xdigits, specs.upper());
+  format_uint<4>(xdigits, f.f, num_xdigits, specs.upper);
 
   // Remove zero tail
   while (print_xdigits > 0 && xdigits[print_xdigits] == '0') --print_xdigits;
 
   buf.push_back('0');
-  buf.push_back(specs.upper() ? 'X' : 'x');
+  buf.push_back(specs.upper ? 'X' : 'x');
   buf.push_back(xdigits[0]);
-  if (specs.alt() || print_xdigits > 0 || print_xdigits < specs.precision)
+  if (specs.alt || print_xdigits > 0 || print_xdigits < specs.precision)
     buf.push_back('.');
   buf.append(xdigits + 1, xdigits + 1 + print_xdigits);
   for (; print_xdigits < specs.precision; ++print_xdigits) buf.push_back('0');
 
-  buf.push_back(specs.upper() ? 'P' : 'p');
+  buf.push_back(specs.upper ? 'P' : 'p');
 
   uint32_t abs_e;
   if (f.e < 0) {
@@ -3000,15 +3224,15 @@ constexpr auto fractional_part_rounding_thresholds(int index) -> uint32_t {
 }
 
 template <typename Float>
-FMT_CONSTEXPR20 auto format_float(Float value, int precision,
-                                  const format_specs& specs, bool binary32,
+FMT_CONSTEXPR20 auto format_float(Float value, int precision, float_specs specs,
                                   buffer<char>& buf) -> int {
   // float is passed as double to reduce the number of instantiations.
   static_assert(!std::is_same<Float, float>::value, "");
+  FMT_ASSERT(value >= 0, "value is negative");
   auto converted_value = convert_float(value);
 
-  const bool fixed = specs.type() == presentation_type::fixed;
-  if (value == 0) {
+  const bool fixed = specs.format == float_format::fixed;
+  if (value <= 0) {  // <= instead of == to silence a warning.
     if (precision <= 0 || !fixed) {
       buf.push_back('0');
       return 0;
@@ -3033,6 +3257,16 @@ FMT_CONSTEXPR20 auto format_float(Float value, int precision,
     exp = static_cast<int>(e);
     if (e > exp) ++exp;  // Compute ceil.
     dragon_flags = dragon::fixup;
+  } else if (precision < 0) {
+    // Use Dragonbox for the shortest format.
+    if (specs.binary32) {
+      auto dec = dragonbox::to_decimal(static_cast<float>(value));
+      write<char>(appender(buf), dec.significand);
+      return dec.exponent;
+    }
+    auto dec = dragonbox::to_decimal(static_cast<double>(value));
+    write<char>(appender(buf), dec.significand);
+    return dec.exponent;
   } else {
     // Extract significand bits and exponent bits.
     using info = dragonbox::float_info<double>;
@@ -3131,7 +3365,7 @@ FMT_CONSTEXPR20 auto format_float(Float value, int precision,
         uint64_t prod;
         uint32_t digits;
         bool should_round_up;
-        int number_of_digits_to_print = min_of(precision, 9);
+        int number_of_digits_to_print = precision > 9 ? 9 : precision;
 
         // Print a 9-digits subsegment, either the first or the second.
         auto print_subsegment = [&](uint32_t subsegment, char* buffer) {
@@ -3159,7 +3393,7 @@ FMT_CONSTEXPR20 auto format_float(Float value, int precision,
             // for details.
             prod = ((subsegment * static_cast<uint64_t>(450359963)) >> 20) + 1;
             digits = static_cast<uint32_t>(prod >> 32);
-            write2digits(buffer, digits);
+            copy2(buffer, digits2(digits));
             number_of_digits_printed += 2;
           }
 
@@ -3167,7 +3401,7 @@ FMT_CONSTEXPR20 auto format_float(Float value, int precision,
           while (number_of_digits_printed < number_of_digits_to_print) {
             prod = static_cast<uint32_t>(prod) * static_cast<uint64_t>(100);
             digits = static_cast<uint32_t>(prod >> 32);
-            write2digits(buffer + number_of_digits_printed, digits);
+            copy2(buffer + number_of_digits_printed, digits2(digits));
             number_of_digits_printed += 2;
           }
         };
@@ -3276,8 +3510,9 @@ FMT_CONSTEXPR20 auto format_float(Float value, int precision,
   }
   if (use_dragon) {
     auto f = basic_fp<uint128_t>();
-    bool is_predecessor_closer = binary32 ? f.assign(static_cast<float>(value))
-                                          : f.assign(converted_value);
+    bool is_predecessor_closer = specs.binary32
+                                     ? f.assign(static_cast<float>(value))
+                                     : f.assign(converted_value);
     if (is_predecessor_closer) dragon_flags |= dragon::predecessor_closer;
     if (fixed) dragon_flags |= dragon::fixed;
     // Limit precision to the maximum possible number of significant digits in
@@ -3286,7 +3521,7 @@ FMT_CONSTEXPR20 auto format_float(Float value, int precision,
     if (precision > max_double_digits) precision = max_double_digits;
     format_dragon(f, dragon_flags, precision, buf, exp);
   }
-  if (!fixed && !specs.alt()) {
+  if (!fixed && !specs.showpoint) {
     // Remove trailing zeros.
     auto num_digits = buf.size();
     while (num_digits > 0 && buf[num_digits - 1] == '0') {
@@ -3301,62 +3536,59 @@ FMT_CONSTEXPR20 auto format_float(Float value, int precision,
 template <typename Char, typename OutputIt, typename T>
 FMT_CONSTEXPR20 auto write_float(OutputIt out, T value, format_specs specs,
                                  locale_ref loc) -> OutputIt {
-  // Use signbit because value < 0 is false for NaN.
-  sign s = detail::signbit(value) ? sign::minus : specs.sign();
+  sign_t sign = specs.sign;
+  if (detail::signbit(value)) {  // value < 0 is false for NaN so use signbit.
+    sign = sign::minus;
+    value = -value;
+  } else if (sign == sign::minus) {
+    sign = sign::none;
+  }
 
   if (!detail::isfinite(value))
-    return write_nonfinite<Char>(out, detail::isnan(value), specs, s);
+    return write_nonfinite<Char>(out, detail::isnan(value), specs, sign);
 
-  if (specs.align() == align::numeric && s != sign::none) {
-    *out++ = detail::getsign<Char>(s);
-    s = sign::none;
+  if (specs.align == align::numeric && sign) {
+    auto it = reserve(out, 1);
+    *it++ = detail::sign<Char>(sign);
+    out = base_iterator(out, it);
+    sign = sign::none;
     if (specs.width != 0) --specs.width;
   }
 
-  int precision = specs.precision;
-  if (precision < 0) {
-    if (specs.type() != presentation_type::none) {
-      precision = 6;
-    } else if (is_fast_float<T>::value && !is_constant_evaluated()) {
-      // Use Dragonbox for the shortest format.
-      using floaty = conditional_t<sizeof(T) >= sizeof(double), double, float>;
-      auto dec = dragonbox::to_decimal(static_cast<floaty>(value));
-      return write_float<Char>(out, dec, specs, s, loc);
-    }
-  }
-
   memory_buffer buffer;
-  if (specs.type() == presentation_type::hexfloat) {
-    if (s != sign::none) buffer.push_back(detail::getsign<char>(s));
+  if (specs.type == presentation_type::hexfloat) {
+    if (sign) buffer.push_back(detail::sign<char>(sign));
     format_hexfloat(convert_float(value), specs, buffer);
     return write_bytes<Char, align::right>(out, {buffer.data(), buffer.size()},
                                            specs);
   }
 
-  if (specs.type() == presentation_type::exp) {
+  int precision = specs.precision >= 0 || specs.type == presentation_type::none
+                      ? specs.precision
+                      : 6;
+  if (specs.type == presentation_type::exp) {
     if (precision == max_value<int>())
       report_error("number is too big");
     else
       ++precision;
-    if (specs.precision != 0) specs.set_alt();
-  } else if (specs.type() == presentation_type::fixed) {
-    if (specs.precision != 0) specs.set_alt();
-  } else if (precision == 0) {
+  } else if (specs.type != presentation_type::fixed && precision == 0) {
     precision = 1;
   }
-  int exp = format_float(convert_float(value), precision, specs,
-                         std::is_same<T, float>(), buffer);
-
-  specs.precision = precision;
+  float_specs fspecs = parse_float_type_spec(specs);
+  fspecs.sign = sign;
+  if (const_check(std::is_same<T, float>())) fspecs.binary32 = true;
+  int exp = format_float(convert_float(value), precision, fspecs, buffer);
+  fspecs.precision = precision;
   auto f = big_decimal_fp{buffer.data(), static_cast<int>(buffer.size()), exp};
-  return write_float<Char>(out, f, specs, s, loc);
+  return write_float<Char>(out, f, specs, fspecs, loc);
 }
 
 template <typename Char, typename OutputIt, typename T,
           FMT_ENABLE_IF(is_floating_point<T>::value)>
 FMT_CONSTEXPR20 auto write(OutputIt out, T value, format_specs specs,
                            locale_ref loc = {}) -> OutputIt {
-  return specs.localized() && write_loc(out, value, specs, loc)
+  if (const_check(!is_supported_floating_point(value))) return out;
+  return specs.localized && write_loc(out, value, specs, loc)
              ? out
              : write_float<Char>(out, value, specs, loc);
 }
@@ -3365,18 +3597,25 @@ template <typename Char, typename OutputIt, typename T,
           FMT_ENABLE_IF(is_fast_float<T>::value)>
 FMT_CONSTEXPR20 auto write(OutputIt out, T value) -> OutputIt {
   if (is_constant_evaluated()) return write<Char>(out, value, format_specs());
+  if (const_check(!is_supported_floating_point(value))) return out;
 
-  auto s = detail::signbit(value) ? sign::minus : sign::none;
+  auto sign = sign_t::none;
+  if (detail::signbit(value)) {
+    sign = sign::minus;
+    value = -value;
+  }
 
   constexpr auto specs = format_specs();
-  using floaty = conditional_t<sizeof(T) >= sizeof(double), double, float>;
+  using floaty = conditional_t<std::is_same<T, long double>::value, double, T>;
   using floaty_uint = typename dragonbox::float_info<floaty>::carrier_uint;
   floaty_uint mask = exponent_mask<floaty>();
   if ((bit_cast<floaty_uint>(value) & mask) == mask)
-    return write_nonfinite<Char>(out, std::isnan(value), specs, s);
+    return write_nonfinite<Char>(out, std::isnan(value), specs, sign);
 
+  auto fspecs = float_specs();
+  fspecs.sign = sign;
   auto dec = dragonbox::to_decimal(static_cast<floaty>(value));
-  return write_float<Char>(out, dec, specs, s, {});
+  return write_float<Char>(out, dec, specs, fspecs, {});
 }
 
 template <typename Char, typename OutputIt, typename T,
@@ -3408,8 +3647,10 @@ constexpr auto write(OutputIt out, const T& value) -> OutputIt {
 // FMT_ENABLE_IF() condition separated to workaround an MSVC bug.
 template <
     typename Char, typename OutputIt, typename T,
-    bool check = std::is_enum<T>::value && !std::is_same<T, Char>::value &&
-                 mapped_type_constant<T, Char>::value != type::custom_type,
+    bool check =
+        std::is_enum<T>::value && !std::is_same<T, Char>::value &&
+        mapped_type_constant<T, basic_format_context<OutputIt, Char>>::value !=
+            type::custom_type,
     FMT_ENABLE_IF(check)>
 FMT_CONSTEXPR auto write(OutputIt out, T value) -> OutputIt {
   return write<Char>(out, static_cast<underlying_t<T>>(value));
@@ -3419,8 +3660,8 @@ template <typename Char, typename OutputIt, typename T,
           FMT_ENABLE_IF(std::is_same<T, bool>::value)>
 FMT_CONSTEXPR auto write(OutputIt out, T value, const format_specs& specs = {},
                          locale_ref = {}) -> OutputIt {
-  return specs.type() != presentation_type::none &&
-                 specs.type() != presentation_type::string
+  return specs.type != presentation_type::none &&
+                 specs.type != presentation_type::string
              ? write<Char>(out, value ? 1 : 0, specs, {})
              : write_bytes<Char>(out, value ? "true" : "false", specs);
 }
@@ -3446,137 +3687,158 @@ auto write(OutputIt out, const T* value, const format_specs& specs = {},
   return write_ptr<Char>(out, bit_cast<uintptr_t>(value), &specs);
 }
 
+// A write overload that handles implicit conversions.
 template <typename Char, typename OutputIt, typename T,
-          FMT_ENABLE_IF(mapped_type_constant<T, Char>::value ==
-                            type::custom_type &&
-                        !std::is_fundamental<T>::value)>
-FMT_CONSTEXPR auto write(OutputIt out, const T& value) -> OutputIt {
-  auto f = formatter<T, Char>();
-  auto parse_ctx = parse_context<Char>({});
-  f.parse(parse_ctx);
-  auto ctx = basic_format_context<OutputIt, Char>(out, {}, {});
-  return f.format(value, ctx);
+          typename Context = basic_format_context<OutputIt, Char>>
+FMT_CONSTEXPR auto write(OutputIt out, const T& value) -> enable_if_t<
+    std::is_class<T>::value && !has_to_string_view<T>::value &&
+        !is_floating_point<T>::value && !std::is_same<T, Char>::value &&
+        !std::is_same<T, remove_cvref_t<decltype(arg_mapper<Context>().map(
+                             value))>>::value,
+    OutputIt> {
+  return write<Char>(out, arg_mapper<Context>().map(value));
 }
 
-template <typename T>
-using is_builtin =
-    bool_constant<std::is_same<T, int>::value || FMT_BUILTIN_TYPES>;
+template <typename Char, typename OutputIt, typename T,
+          typename Context = basic_format_context<OutputIt, Char>>
+FMT_CONSTEXPR auto write(OutputIt out, const T& value)
+    -> enable_if_t<mapped_type_constant<T, Context>::value ==
+                           type::custom_type &&
+                       !std::is_fundamental<T>::value,
+                   OutputIt> {
+  auto formatter = typename Context::template formatter_type<T>();
+  auto parse_ctx = typename Context::parse_context_type({});
+  formatter.parse(parse_ctx);
+  auto ctx = Context(out, {}, {});
+  return formatter.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 Char> struct default_arg_formatter {
+  using iterator = basic_appender<Char>;
   using context = buffered_context<Char>;
 
-  basic_appender<Char> out;
+  iterator out;
+  basic_format_args<context> args;
+  locale_ref loc;
 
-  void operator()(monostate) { report_error("argument not found"); }
-
-  template <typename T, FMT_ENABLE_IF(is_builtin<T>::value)>
-  void operator()(T value) {
-    write<Char>(out, value);
+  template <typename T> auto operator()(T value) -> iterator {
+    return write<Char>(out, value);
   }
-
-  template <typename T, FMT_ENABLE_IF(!is_builtin<T>::value)>
-  void operator()(T) {
-    FMT_ASSERT(false, "");
-  }
-
-  void operator()(typename basic_format_arg<context>::handle h) {
-    // Use a null locale since the default format must be unlocalized.
-    auto parse_ctx = parse_context<Char>({});
-    auto format_ctx = context(out, {}, {});
+  auto operator()(typename basic_format_arg<context>::handle h) -> iterator {
+    basic_format_parse_context<Char> parse_ctx({});
+    context format_ctx(out, args, loc);
     h.format(parse_ctx, format_ctx);
+    return format_ctx.out();
   }
 };
 
 template <typename Char> struct arg_formatter {
-  basic_appender<Char> out;
+  using iterator = basic_appender<Char>;
+  using context = buffered_context<Char>;
+
+  iterator out;
   const format_specs& specs;
-  FMT_NO_UNIQUE_ADDRESS locale_ref locale;
+  locale_ref locale;
 
-  template <typename T, FMT_ENABLE_IF(is_builtin<T>::value)>
-  FMT_CONSTEXPR FMT_INLINE void operator()(T value) {
-    detail::write<Char>(out, value, specs, locale);
+  template <typename T>
+  FMT_CONSTEXPR FMT_INLINE auto operator()(T value) -> iterator {
+    return detail::write<Char>(out, value, specs, locale);
   }
-
-  template <typename T, FMT_ENABLE_IF(!is_builtin<T>::value)>
-  void operator()(T) {
-    FMT_ASSERT(false, "");
-  }
-
-  void operator()(typename basic_format_arg<buffered_context<Char>>::handle) {
+  auto operator()(typename basic_format_arg<context>::handle) -> iterator {
     // User-defined types are handled separately because they require access
     // to the parse context.
+    return out;
   }
 };
 
-struct dynamic_spec_getter {
+struct width_checker {
   template <typename T, FMT_ENABLE_IF(is_integer<T>::value)>
   FMT_CONSTEXPR auto operator()(T value) -> unsigned long long {
-    return is_negative(value) ? ~0ull : static_cast<unsigned long long>(value);
+    if (is_negative(value)) report_error("negative width");
+    return static_cast<unsigned long long>(value);
   }
 
   template <typename T, FMT_ENABLE_IF(!is_integer<T>::value)>
   FMT_CONSTEXPR auto operator()(T) -> unsigned long long {
-    report_error("width/precision is not integer");
+    report_error("width is not integer");
     return 0;
   }
 };
 
+struct precision_checker {
+  template <typename T, FMT_ENABLE_IF(is_integer<T>::value)>
+  FMT_CONSTEXPR auto operator()(T value) -> unsigned long long {
+    if (is_negative(value)) report_error("negative precision");
+    return static_cast<unsigned long long>(value);
+  }
+
+  template <typename T, FMT_ENABLE_IF(!is_integer<T>::value)>
+  FMT_CONSTEXPR auto operator()(T) -> unsigned long long {
+    report_error("precision is not integer");
+    return 0;
+  }
+};
+
+template <typename Handler, typename FormatArg>
+FMT_CONSTEXPR auto get_dynamic_spec(FormatArg arg) -> int {
+  unsigned long long value = arg.visit(Handler());
+  if (value > to_unsigned(max_value<int>())) report_error("number is too big");
+  return static_cast<int>(value);
+}
+
 template <typename Context, typename ID>
-FMT_CONSTEXPR auto get_arg(Context& ctx, ID id) -> basic_format_arg<Context> {
+FMT_CONSTEXPR auto get_arg(Context& ctx, ID id) -> decltype(ctx.arg(id)) {
   auto arg = ctx.arg(id);
   if (!arg) report_error("argument not found");
   return arg;
 }
 
-template <typename Context>
-FMT_CONSTEXPR int get_dynamic_spec(
-    arg_id_kind kind, const arg_ref<typename Context::char_type>& ref,
-    Context& ctx) {
-  FMT_ASSERT(kind != arg_id_kind::none, "");
-  auto arg =
-      kind == arg_id_kind::index ? ctx.arg(ref.index) : ctx.arg(ref.name);
-  if (!arg) report_error("argument not found");
-  unsigned long long value = arg.visit(dynamic_spec_getter());
-  if (value > to_unsigned(max_value<int>()))
-    report_error("width/precision is out of range");
-  return static_cast<int>(value);
+template <typename Handler, typename Context>
+FMT_CONSTEXPR void handle_dynamic_spec(int& value,
+                                       arg_ref<typename Context::char_type> ref,
+                                       Context& ctx) {
+  switch (ref.kind) {
+  case arg_id_kind::none:
+    break;
+  case arg_id_kind::index:
+    value = detail::get_dynamic_spec<Handler>(get_arg(ctx, ref.val.index));
+    break;
+  case arg_id_kind::name:
+    value = detail::get_dynamic_spec<Handler>(get_arg(ctx, ref.val.name));
+    break;
+  }
 }
 
-template <typename Context>
-FMT_CONSTEXPR void handle_dynamic_spec(
-    arg_id_kind kind, int& value,
-    const arg_ref<typename Context::char_type>& ref, Context& ctx) {
-  if (kind != arg_id_kind::none) value = get_dynamic_spec(kind, ref, ctx);
-}
-
-#if FMT_USE_NONTYPE_TEMPLATE_ARGS
+#if FMT_USE_USER_DEFINED_LITERALS
+#  if FMT_USE_NONTYPE_TEMPLATE_ARGS
 template <typename T, typename Char, size_t N,
-          fmt::detail::fixed_string<Char, N> Str>
-struct static_named_arg : view {
+          fmt::detail_exported::fixed_string<Char, N> Str>
+struct statically_named_arg : view {
   static constexpr auto name = Str.data;
 
   const T& value;
-  static_named_arg(const T& v) : value(v) {}
+  statically_named_arg(const T& v) : value(v) {}
 };
 
 template <typename T, typename Char, size_t N,
-          fmt::detail::fixed_string<Char, N> Str>
-struct is_named_arg<static_named_arg<T, Char, N, Str>> : std::true_type {};
+          fmt::detail_exported::fixed_string<Char, N> Str>
+struct is_named_arg<statically_named_arg<T, Char, N, Str>> : std::true_type {};
 
 template <typename T, typename Char, size_t N,
-          fmt::detail::fixed_string<Char, N> Str>
-struct is_static_named_arg<static_named_arg<T, Char, N, Str>> : std::true_type {
-};
+          fmt::detail_exported::fixed_string<Char, N> Str>
+struct is_statically_named_arg<statically_named_arg<T, Char, N, Str>>
+    : std::true_type {};
 
-template <typename Char, size_t N, fmt::detail::fixed_string<Char, N> Str>
+template <typename Char, size_t N,
+          fmt::detail_exported::fixed_string<Char, N> Str>
 struct udl_arg {
   template <typename T> auto operator=(T&& value) const {
-    return static_named_arg<T, Char, N, Str>(std::forward<T>(value));
+    return statically_named_arg<T, Char, N, Str>(std::forward<T>(value));
   }
 };
-#else
+#  else
 template <typename Char> struct udl_arg {
   const Char* str;
 
@@ -3584,191 +3846,148 @@ template <typename Char> struct udl_arg {
     return {str, std::forward<T>(value)};
   }
 };
-#endif  // FMT_USE_NONTYPE_TEMPLATE_ARGS
+#  endif
+#endif  // FMT_USE_USER_DEFINED_LITERALS
 
-template <typename Char> struct format_handler {
-  parse_context<Char> parse_ctx;
-  buffered_context<Char> ctx;
-
-  void on_text(const Char* begin, const Char* end) {
-    copy_noinline<Char>(begin, end, ctx.out());
-  }
-
-  FMT_CONSTEXPR auto on_arg_id() -> int { return parse_ctx.next_arg_id(); }
-  FMT_CONSTEXPR auto on_arg_id(int id) -> int {
-    parse_ctx.check_arg_id(id);
-    return id;
-  }
-  FMT_CONSTEXPR auto on_arg_id(basic_string_view<Char> id) -> int {
-    parse_ctx.check_arg_id(id);
-    int arg_id = ctx.arg_id(id);
-    if (arg_id < 0) report_error("argument not found");
-    return arg_id;
-  }
-
-  FMT_INLINE void on_replacement_field(int id, const Char*) {
-    ctx.arg(id).visit(default_arg_formatter<Char>{ctx.out()});
-  }
-
-  auto on_format_specs(int id, const Char* begin, const Char* end)
-      -> const Char* {
-    auto arg = get_arg(ctx, id);
-    // Not using a visitor for custom types gives better codegen.
-    if (arg.format_custom(begin, parse_ctx, ctx)) return parse_ctx.begin();
-
-    auto specs = dynamic_format_specs<Char>();
-    begin = parse_format_specs(begin, end, specs, parse_ctx, arg.type());
-    if (specs.dynamic()) {
-      handle_dynamic_spec(specs.dynamic_width(), specs.width, specs.width_ref,
-                          ctx);
-      handle_dynamic_spec(specs.dynamic_precision(), specs.precision,
-                          specs.precision_ref, ctx);
-    }
-
-    arg.visit(arg_formatter<Char>{ctx.out(), specs, ctx.locale()});
-    return begin;
-  }
-
-  FMT_NORETURN void on_error(const char* message) { report_error(message); }
-};
+template <typename Locale, typename Char>
+auto vformat(const Locale& loc, basic_string_view<Char> fmt,
+             typename detail::vformat_args<Char>::type args)
+    -> std::basic_string<Char> {
+  auto buf = basic_memory_buffer<Char>();
+  detail::vformat_to(buf, fmt, args, detail::locale_ref(loc));
+  return {buf.data(), buf.size()};
+}
 
 using format_func = void (*)(detail::buffer<char>&, int, const char*);
-FMT_API void do_report_error(format_func func, int error_code,
-                             const char* message) noexcept;
 
 FMT_API void format_error_code(buffer<char>& out, int error_code,
                                string_view message) noexcept;
 
-template <typename T, typename Char, type TYPE>
-template <typename FormatContext>
-FMT_CONSTEXPR auto native_formatter<T, Char, TYPE>::format(
-    const T& val, FormatContext& ctx) const -> decltype(ctx.out()) {
-  if (!specs_.dynamic())
-    return write<Char>(ctx.out(), val, specs_, ctx.locale());
-  auto specs = format_specs(specs_);
-  handle_dynamic_spec(specs.dynamic_width(), specs.width, specs_.width_ref,
-                      ctx);
-  handle_dynamic_spec(specs.dynamic_precision(), specs.precision,
-                      specs_.precision_ref, ctx);
-  return write<Char>(ctx.out(), val, specs, ctx.locale());
-}
-
-// DEPRECATED!
-template <typename Char = char> struct vformat_args {
-  using type = basic_format_args<buffered_context<Char>>;
-};
-template <> struct vformat_args<char> {
-  using type = format_args;
-};
-
-template <typename Char>
-void vformat_to(buffer<Char>& buf, basic_string_view<Char> fmt,
-                typename vformat_args<Char>::type args, locale_ref loc = {}) {
-  auto out = basic_appender<Char>(buf);
-  parse_format_string(
-      fmt, format_handler<Char>{parse_context<Char>(fmt), {out, args, loc}});
-}
+using fmt::report_error;
+FMT_API void report_error(format_func func, int error_code,
+                          const char* message) noexcept;
 }  // namespace detail
 
 FMT_BEGIN_EXPORT
+FMT_API auto vsystem_error(int error_code, string_view format_str,
+                           format_args args) -> std::system_error;
 
-// A generic formatting context with custom output iterator and character
-// (code unit) support. Char is the format string code unit type which can be
-// different from OutputIt::value_type.
-template <typename OutputIt, typename Char> class generic_context {
+/**
+ * Constructs `std::system_error` with a message formatted with
+ * `fmt::format(fmt, args...)`.
+ * `error_code` is a system error code as given by `errno`.
+ *
+ * **Example**:
+ *
+ *     // This throws std::system_error with the description
+ *     //   cannot open file 'madeup': No such file or directory
+ *     // or similar (system message may vary).
+ *     const char* filename = "madeup";
+ *     std::FILE* file = std::fopen(filename, "r");
+ *     if (!file)
+ *       throw fmt::system_error(errno, "cannot open file '{}'", filename);
+ */
+template <typename... T>
+auto system_error(int error_code, format_string<T...> fmt, T&&... args)
+    -> std::system_error {
+  return vsystem_error(error_code, fmt, fmt::make_format_args(args...));
+}
+
+/**
+ * Formats an error message for an error returned by an operating system or a
+ * language runtime, for example a file opening error, and writes it to `out`.
+ * The format is the same as the one used by `std::system_error(ec, message)`
+ * where `ec` is `std::error_code(error_code, std::generic_category())`.
+ * It is implementation-defined but normally looks like:
+ *
+ *     <message>: <system-message>
+ *
+ * where `<message>` is the passed message and `<system-message>` is the system
+ * message corresponding to the error code.
+ * `error_code` is a system error code as given by `errno`.
+ */
+FMT_API void format_system_error(detail::buffer<char>& out, int error_code,
+                                 const char* message) noexcept;
+
+// Reports a system error without throwing an exception.
+// Can be used to report errors from destructors.
+FMT_API void report_system_error(int error_code, const char* message) noexcept;
+
+/// A fast integer formatter.
+class format_int {
  private:
-  OutputIt out_;
-  basic_format_args<generic_context> args_;
-  detail::locale_ref loc_;
+  // Buffer should be large enough to hold all digits (digits10 + 1),
+  // a sign and a null character.
+  enum { buffer_size = std::numeric_limits<unsigned long long>::digits10 + 3 };
+  mutable char buffer_[buffer_size];
+  char* str_;
+
+  template <typename UInt>
+  FMT_CONSTEXPR20 auto format_unsigned(UInt value) -> char* {
+    auto n = static_cast<detail::uint32_or_64_or_128_t<UInt>>(value);
+    return detail::format_decimal(buffer_, n, buffer_size - 1).begin;
+  }
+
+  template <typename Int>
+  FMT_CONSTEXPR20 auto format_signed(Int value) -> char* {
+    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;
+    auto begin = format_unsigned(abs_value);
+    if (negative) *--begin = '-';
+    return begin;
+  }
 
  public:
-  using char_type = Char;
-  using iterator = OutputIt;
-  using parse_context_type FMT_DEPRECATED = parse_context<Char>;
-  template <typename T>
-  using formatter_type FMT_DEPRECATED = formatter<T, Char>;
-  enum { builtin_types = FMT_BUILTIN_TYPES };
+  explicit FMT_CONSTEXPR20 format_int(int value) : str_(format_signed(value)) {}
+  explicit FMT_CONSTEXPR20 format_int(long value)
+      : str_(format_signed(value)) {}
+  explicit FMT_CONSTEXPR20 format_int(long long value)
+      : str_(format_signed(value)) {}
+  explicit FMT_CONSTEXPR20 format_int(unsigned value)
+      : str_(format_unsigned(value)) {}
+  explicit FMT_CONSTEXPR20 format_int(unsigned long value)
+      : str_(format_unsigned(value)) {}
+  explicit FMT_CONSTEXPR20 format_int(unsigned long long value)
+      : str_(format_unsigned(value)) {}
 
-  constexpr generic_context(OutputIt out,
-                            basic_format_args<generic_context> args,
-                            detail::locale_ref loc = {})
-      : out_(out), args_(args), loc_(loc) {}
-  generic_context(generic_context&&) = default;
-  generic_context(const generic_context&) = delete;
-  void operator=(const generic_context&) = delete;
-
-  constexpr auto arg(int id) const -> basic_format_arg<generic_context> {
-    return args_.get(id);
-  }
-  auto arg(basic_string_view<Char> name) const
-      -> basic_format_arg<generic_context> {
-    return args_.get(name);
-  }
-  constexpr auto arg_id(basic_string_view<Char> name) const -> int {
-    return args_.get_id(name);
+  /// Returns the number of characters written to the output buffer.
+  FMT_CONSTEXPR20 auto size() const -> size_t {
+    return detail::to_unsigned(buffer_ - str_ + buffer_size - 1);
   }
 
-  constexpr auto out() const -> iterator { return out_; }
+  /// Returns a pointer to the output buffer content. No terminating null
+  /// character is appended.
+  FMT_CONSTEXPR20 auto data() const -> const char* { return str_; }
 
-  void advance_to(iterator it) {
-    if (!detail::is_back_insert_iterator<iterator>()) out_ = it;
+  /// Returns a pointer to the output buffer content with terminating null
+  /// character appended.
+  FMT_CONSTEXPR20 auto c_str() const -> const char* {
+    buffer_[buffer_size - 1] = '\0';
+    return str_;
   }
 
-  constexpr auto locale() const -> detail::locale_ref { return loc_; }
+  /// Returns the content of the output buffer as an `std::string`.
+  auto str() const -> std::string { return std::string(str_, size()); }
 };
 
-class loc_value {
- private:
-  basic_format_arg<context> value_;
-
- public:
-  template <typename T, FMT_ENABLE_IF(!detail::is_float128<T>::value)>
-  loc_value(T value) : value_(value) {}
-
-  template <typename T, FMT_ENABLE_IF(detail::is_float128<T>::value)>
-  loc_value(T) {}
-
-  template <typename Visitor> auto visit(Visitor&& vis) -> decltype(vis(0)) {
-    return value_.visit(vis);
+template <typename T, typename Char>
+struct formatter<T, Char, enable_if_t<detail::has_format_as<T>::value>>
+    : formatter<detail::format_as_t<T>, Char> {
+  template <typename FormatContext>
+  auto format(const T& value, FormatContext& ctx) const -> decltype(ctx.out()) {
+    auto&& val = format_as(value);  // Make an lvalue reference for format.
+    return formatter<detail::format_as_t<T>, Char>::format(val, ctx);
   }
 };
 
-// A locale facet that formats values in UTF-8.
-// It is parameterized on the locale to avoid the heavy <locale> include.
-template <typename Locale> class format_facet : public Locale::facet {
- private:
-  std::string separator_;
-  std::string grouping_;
-  std::string decimal_point_;
-
- protected:
-  virtual auto do_put(appender out, loc_value val,
-                      const format_specs& specs) const -> bool;
-
- public:
-  static FMT_API typename Locale::id id;
-
-  explicit format_facet(Locale& loc);
-  explicit format_facet(string_view sep = "", std::string grouping = "\3",
-                        std::string decimal_point = ".")
-      : separator_(sep.data(), sep.size()),
-        grouping_(grouping),
-        decimal_point_(decimal_point) {}
-
-  auto put(appender out, loc_value val, const format_specs& specs) const
-      -> bool {
-    return do_put(out, val, specs);
-  }
-};
-
-#define FMT_FORMAT_AS(Type, Base)                                   \
-  template <typename Char>                                          \
-  struct formatter<Type, Char> : formatter<Base, Char> {            \
-    template <typename FormatContext>                               \
-    FMT_CONSTEXPR auto format(Type value, FormatContext& ctx) const \
-        -> decltype(ctx.out()) {                                    \
-      return formatter<Base, Char>::format(value, ctx);             \
-    }                                                               \
+#define FMT_FORMAT_AS(Type, Base)                                              \
+  template <typename Char>                                                     \
+  struct formatter<Type, Char> : formatter<Base, Char> {                       \
+    template <typename FormatContext>                                          \
+    auto format(Type value, FormatContext& ctx) const -> decltype(ctx.out()) { \
+      return formatter<Base, Char>::format(value, ctx);                        \
+    }                                                                          \
   }
 
 FMT_FORMAT_AS(signed char, int);
@@ -3778,38 +3997,16 @@ FMT_FORMAT_AS(unsigned short, unsigned);
 FMT_FORMAT_AS(long, detail::long_type);
 FMT_FORMAT_AS(unsigned long, detail::ulong_type);
 FMT_FORMAT_AS(Char*, const Char*);
-FMT_FORMAT_AS(detail::std_string_view<Char>, basic_string_view<Char>);
 FMT_FORMAT_AS(std::nullptr_t, const void*);
+FMT_FORMAT_AS(detail::std_string_view<Char>, basic_string_view<Char>);
 FMT_FORMAT_AS(void*, const void*);
 
-template <typename Char, size_t N>
-struct formatter<Char[N], Char> : formatter<basic_string_view<Char>, Char> {};
-
 template <typename Char, typename Traits, typename Allocator>
 class formatter<std::basic_string<Char, Traits, Allocator>, Char>
     : public formatter<basic_string_view<Char>, Char> {};
 
-template <int N, typename Char>
-struct formatter<detail::bitint<N>, Char> : formatter<long long, Char> {};
-template <int N, typename Char>
-struct formatter<detail::ubitint<N>, Char>
-    : formatter<unsigned long long, Char> {};
-
-template <typename Char>
-struct formatter<detail::float128, Char>
-    : detail::native_formatter<detail::float128, Char,
-                               detail::type::float_type> {};
-
-template <typename T, typename Char>
-struct formatter<T, Char, void_t<detail::format_as_result<T>>>
-    : formatter<detail::format_as_result<T>, Char> {
-  template <typename FormatContext>
-  FMT_CONSTEXPR auto format(const T& value, FormatContext& ctx) const
-      -> decltype(ctx.out()) {
-    auto&& val = format_as(value);  // Make an lvalue reference for format.
-    return formatter<detail::format_as_result<T>, Char>::format(val, ctx);
-  }
-};
+template <typename Char, size_t N>
+struct formatter<Char[N], Char> : formatter<basic_string_view<Char>, Char> {};
 
 /**
  * Converts `p` to `const void*` for pointer formatting.
@@ -3829,7 +4026,7 @@ template <typename T> auto ptr(T p) -> const void* {
  * **Example**:
  *
  *     enum class color { red, green, blue };
- *     auto s = fmt::format("{}", fmt::underlying(color::red));  // s == "0"
+ *     auto s = fmt::format("{}", fmt::underlying(color::red));
  */
 template <typename Enum>
 constexpr auto underlying(Enum e) noexcept -> underlying_t<Enum> {
@@ -3843,22 +4040,13 @@ constexpr auto format_as(Enum e) noexcept -> underlying_t<Enum> {
 }
 }  // namespace enums
 
-#ifdef __cpp_lib_byte
-template <> struct formatter<std::byte> : formatter<unsigned> {
-  static auto format_as(std::byte b) -> unsigned char {
-    return static_cast<unsigned char>(b);
-  }
-  template <typename Context>
-  auto format(std::byte b, Context& ctx) const -> decltype(ctx.out()) {
-    return formatter<unsigned>::format(format_as(b), ctx);
-  }
-};
-#endif
+class bytes {
+ private:
+  string_view data_;
+  friend struct formatter<bytes>;
 
-struct bytes {
-  string_view data;
-
-  inline explicit bytes(string_view s) : data(s) {}
+ public:
+  explicit bytes(string_view data) : data_(data) {}
 };
 
 template <> struct formatter<bytes> {
@@ -3866,7 +4054,8 @@ template <> struct formatter<bytes> {
   detail::dynamic_format_specs<> specs_;
 
  public:
-  FMT_CONSTEXPR auto parse(parse_context<>& ctx) -> const char* {
+  template <typename ParseContext>
+  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> const char* {
     return parse_format_specs(ctx.begin(), ctx.end(), specs_, ctx,
                               detail::type::string_type);
   }
@@ -3874,11 +4063,11 @@ template <> struct formatter<bytes> {
   template <typename FormatContext>
   auto format(bytes b, FormatContext& ctx) const -> decltype(ctx.out()) {
     auto specs = specs_;
-    detail::handle_dynamic_spec(specs.dynamic_width(), specs.width,
-                                specs.width_ref, ctx);
-    detail::handle_dynamic_spec(specs.dynamic_precision(), specs.precision,
-                                specs.precision_ref, ctx);
-    return detail::write_bytes<char>(ctx.out(), b.data, specs);
+    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);
+    return detail::write_bytes<char>(ctx.out(), b.data_, specs);
   }
 };
 
@@ -3905,20 +4094,21 @@ template <typename T> struct formatter<group_digits_view<T>> : formatter<T> {
   detail::dynamic_format_specs<> specs_;
 
  public:
-  FMT_CONSTEXPR auto parse(parse_context<>& ctx) -> const char* {
+  template <typename ParseContext>
+  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> const char* {
     return parse_format_specs(ctx.begin(), ctx.end(), specs_, ctx,
                               detail::type::int_type);
   }
 
   template <typename FormatContext>
-  auto format(group_digits_view<T> view, FormatContext& ctx) const
+  auto format(group_digits_view<T> t, FormatContext& ctx) const
       -> decltype(ctx.out()) {
     auto specs = specs_;
-    detail::handle_dynamic_spec(specs.dynamic_width(), specs.width,
-                                specs.width_ref, ctx);
-    detail::handle_dynamic_spec(specs.dynamic_precision(), specs.precision,
-                                specs.precision_ref, ctx);
-    auto arg = detail::make_write_int_arg(view.value, specs.sign());
+    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);
+    auto arg = detail::make_write_int_arg(t.value, specs.sign);
     return detail::write_int(
         ctx.out(), static_cast<detail::uint64_or_128_t<T>>(arg.abs_value),
         arg.prefix, specs, detail::digit_grouping<char>("\3", ","));
@@ -3932,7 +4122,8 @@ template <typename T, typename Char> struct nested_view {
 
 template <typename T, typename Char>
 struct formatter<nested_view<T, Char>, Char> {
-  FMT_CONSTEXPR auto parse(parse_context<Char>& ctx) -> const Char* {
+  template <typename ParseContext>
+  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
     return ctx.begin();
   }
   template <typename FormatContext>
@@ -3944,25 +4135,22 @@ struct formatter<nested_view<T, Char>, Char> {
 
 template <typename T, typename Char = char> struct nested_formatter {
  private:
-  basic_specs specs_;
   int width_;
+  detail::fill_t fill_;
+  align_t align_ : 4;
   formatter<T, Char> formatter_;
 
  public:
-  constexpr nested_formatter() : width_(0) {}
+  constexpr nested_formatter() : width_(0), align_(align_t::none) {}
 
-  FMT_CONSTEXPR auto parse(parse_context<Char>& ctx) -> const Char* {
-    auto it = ctx.begin(), end = ctx.end();
-    if (it == end) return it;
-    auto specs = format_specs();
-    it = detail::parse_align(it, end, specs);
-    specs_ = specs;
-    Char c = *it;
-    auto width_ref = detail::arg_ref<Char>();
-    if ((c >= '0' && c <= '9') || c == '{') {
-      it = detail::parse_width(it, end, specs, width_ref, ctx);
-      width_ = specs.width;
-    }
+  FMT_CONSTEXPR auto parse(basic_format_parse_context<Char>& ctx)
+      -> decltype(ctx.begin()) {
+    auto specs = detail::dynamic_format_specs<Char>();
+    auto it = parse_format_specs(ctx.begin(), ctx.end(), specs, ctx,
+                                 detail::type::none_type);
+    width_ = specs.width;
+    fill_ = specs.fill;
+    align_ = specs.align;
     ctx.advance_to(it);
     return formatter_.parse(ctx);
   }
@@ -3974,9 +4162,8 @@ template <typename T, typename Char = char> struct nested_formatter {
     write(basic_appender<Char>(buf));
     auto specs = format_specs();
     specs.width = width_;
-    specs.set_fill(
-        basic_string_view<Char>(specs_.fill<Char>(), specs_.fill_size()));
-    specs.set_align(specs_.align());
+    specs.fill = fill_;
+    specs.align = align_;
     return detail::write<Char>(
         ctx.out(), basic_string_view<Char>(buf.data(), buf.size()), specs);
   }
@@ -3986,13 +4173,160 @@ template <typename T, typename Char = char> struct nested_formatter {
   }
 };
 
-inline namespace literals {
-#if FMT_USE_NONTYPE_TEMPLATE_ARGS
-template <detail::fixed_string S> constexpr auto operator""_a() {
-  using char_t = remove_cvref_t<decltype(*S.data)>;
-  return detail::udl_arg<char_t, sizeof(S.data) / sizeof(char_t), S>();
+/**
+ * Converts `value` to `std::string` using the default format for type `T`.
+ *
+ * **Example**:
+ *
+ *     std::string answer = fmt::to_string(42);
+ */
+template <typename T, FMT_ENABLE_IF(!std::is_integral<T>::value &&
+                                    !detail::has_format_as<T>::value)>
+inline auto to_string(const T& value) -> std::string {
+  auto buffer = memory_buffer();
+  detail::write<char>(appender(buffer), value);
+  return {buffer.data(), buffer.size()};
 }
-#else
+
+template <typename T, FMT_ENABLE_IF(std::is_integral<T>::value)>
+FMT_NODISCARD inline auto to_string(T value) -> std::string {
+  // 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 ? static_cast<unsigned>(max_size) : 5];
+  char* begin = buffer;
+  return std::string(begin, detail::write<char>(begin, value));
+}
+
+template <typename Char, size_t SIZE>
+FMT_NODISCARD auto to_string(const basic_memory_buffer<Char, SIZE>& buf)
+    -> std::basic_string<Char> {
+  auto size = buf.size();
+  detail::assume(size < std::basic_string<Char>().max_size());
+  return std::basic_string<Char>(buf.data(), size);
+}
+
+template <typename T, FMT_ENABLE_IF(!std::is_integral<T>::value &&
+                                    detail::has_format_as<T>::value)>
+inline auto to_string(const T& value) -> std::string {
+  return to_string(format_as(value));
+}
+
+FMT_END_EXPORT
+
+namespace detail {
+
+template <typename Char>
+void vformat_to(buffer<Char>& buf, basic_string_view<Char> fmt,
+                typename vformat_args<Char>::type args, locale_ref loc) {
+  auto out = basic_appender<Char>(buf);
+  if (fmt.size() == 2 && equal2(fmt.data(), "{}")) {
+    auto arg = args.get(0);
+    if (!arg) report_error("argument not found");
+    arg.visit(default_arg_formatter<Char>{out, args, loc});
+    return;
+  }
+
+  struct format_handler {
+    basic_format_parse_context<Char> parse_context;
+    buffered_context<Char> context;
+
+    format_handler(basic_appender<Char> p_out, basic_string_view<Char> str,
+                   basic_format_args<buffered_context<Char>> p_args,
+                   locale_ref p_loc)
+        : parse_context(str), context(p_out, p_args, p_loc) {}
+
+    void on_text(const Char* begin, const Char* end) {
+      auto text = basic_string_view<Char>(begin, to_unsigned(end - begin));
+      context.advance_to(write<Char>(context.out(), text));
+    }
+
+    FMT_CONSTEXPR auto on_arg_id() -> int {
+      return parse_context.next_arg_id();
+    }
+    FMT_CONSTEXPR auto on_arg_id(int id) -> int {
+      parse_context.check_arg_id(id);
+      return id;
+    }
+    FMT_CONSTEXPR auto on_arg_id(basic_string_view<Char> id) -> int {
+      parse_context.check_arg_id(id);
+      int arg_id = context.arg_id(id);
+      if (arg_id < 0) report_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(arg.visit(default_arg_formatter<Char>{
+          context.out(), context.args(), context.locale()}));
+    }
+
+    auto on_format_specs(int id, const Char* begin, const Char* end)
+        -> const Char* {
+      auto arg = get_arg(context, id);
+      // Not using a visitor for custom types gives better codegen.
+      if (arg.format_custom(begin, parse_context, context))
+        return parse_context.begin();
+      auto specs = detail::dynamic_format_specs<Char>();
+      begin = parse_format_specs(begin, end, specs, parse_context, arg.type());
+      detail::handle_dynamic_spec<detail::width_checker>(
+          specs.width, specs.width_ref, context);
+      detail::handle_dynamic_spec<detail::precision_checker>(
+          specs.precision, specs.precision_ref, context);
+      if (begin == end || *begin != '}')
+        report_error("missing '}' in format string");
+      context.advance_to(arg.visit(
+          arg_formatter<Char>{context.out(), specs, context.locale()}));
+      return begin;
+    }
+
+    FMT_NORETURN void on_error(const char* message) { report_error(message); }
+  };
+  detail::parse_format_string<false>(fmt, format_handler(out, fmt, args, loc));
+}
+
+FMT_BEGIN_EXPORT
+
+#ifndef FMT_HEADER_ONLY
+extern template FMT_API void vformat_to(buffer<char>&, string_view,
+                                        typename vformat_args<>::type,
+                                        locale_ref);
+extern template FMT_API auto thousands_sep_impl<char>(locale_ref)
+    -> thousands_sep_result<char>;
+extern template FMT_API auto thousands_sep_impl<wchar_t>(locale_ref)
+    -> thousands_sep_result<wchar_t>;
+extern template FMT_API auto decimal_point_impl(locale_ref) -> char;
+extern template FMT_API auto decimal_point_impl(locale_ref) -> wchar_t;
+#endif  // FMT_HEADER_ONLY
+
+FMT_END_EXPORT
+
+template <typename T, typename Char, type TYPE>
+template <typename FormatContext>
+FMT_CONSTEXPR FMT_INLINE auto native_formatter<T, Char, TYPE>::format(
+    const T& val, FormatContext& ctx) const -> decltype(ctx.out()) {
+  if (specs_.width_ref.kind == arg_id_kind::none &&
+      specs_.precision_ref.kind == arg_id_kind::none) {
+    return write<Char>(ctx.out(), val, specs_, ctx.locale());
+  }
+  auto specs = specs_;
+  handle_dynamic_spec<width_checker>(specs.width, specs.width_ref, ctx);
+  handle_dynamic_spec<precision_checker>(specs.precision, specs.precision_ref,
+                                         ctx);
+  return write<Char>(ctx.out(), val, specs, ctx.locale());
+}
+
+}  // namespace detail
+
+FMT_BEGIN_EXPORT
+
+template <typename Char>
+struct formatter<detail::float128, Char>
+    : detail::native_formatter<detail::float128, Char,
+                               detail::type::float_type> {};
+
+#if FMT_USE_USER_DEFINED_LITERALS
+inline namespace literals {
 /**
  * User-defined literal equivalent of `fmt::arg`.
  *
@@ -4001,177 +4335,18 @@ template <detail::fixed_string S> constexpr auto operator""_a() {
  *     using namespace fmt::literals;
  *     fmt::print("The answer is {answer}.", "answer"_a=42);
  */
+#  if FMT_USE_NONTYPE_TEMPLATE_ARGS
+template <detail_exported::fixed_string Str> constexpr auto operator""_a() {
+  using char_t = remove_cvref_t<decltype(Str.data[0])>;
+  return detail::udl_arg<char_t, sizeof(Str.data) / sizeof(char_t), Str>();
+}
+#  else
 constexpr auto operator""_a(const char* s, size_t) -> detail::udl_arg<char> {
   return {s};
 }
-#endif  // FMT_USE_NONTYPE_TEMPLATE_ARGS
+#  endif
 }  // namespace literals
-
-/// A fast integer formatter.
-class format_int {
- private:
-  // Buffer should be large enough to hold all digits (digits10 + 1),
-  // a sign and a null character.
-  enum { buffer_size = std::numeric_limits<unsigned long long>::digits10 + 3 };
-  mutable char buffer_[buffer_size];
-  char* str_;
-
-  template <typename UInt>
-  FMT_CONSTEXPR20 auto format_unsigned(UInt value) -> char* {
-    auto n = static_cast<detail::uint32_or_64_or_128_t<UInt>>(value);
-    return detail::do_format_decimal(buffer_, n, buffer_size - 1);
-  }
-
-  template <typename Int>
-  FMT_CONSTEXPR20 auto format_signed(Int value) -> char* {
-    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;
-    auto begin = format_unsigned(abs_value);
-    if (negative) *--begin = '-';
-    return begin;
-  }
-
- public:
-  FMT_CONSTEXPR20 explicit format_int(int value) : str_(format_signed(value)) {}
-  FMT_CONSTEXPR20 explicit format_int(long value)
-      : str_(format_signed(value)) {}
-  FMT_CONSTEXPR20 explicit format_int(long long value)
-      : str_(format_signed(value)) {}
-  FMT_CONSTEXPR20 explicit format_int(unsigned value)
-      : str_(format_unsigned(value)) {}
-  FMT_CONSTEXPR20 explicit format_int(unsigned long value)
-      : str_(format_unsigned(value)) {}
-  FMT_CONSTEXPR20 explicit format_int(unsigned long long value)
-      : str_(format_unsigned(value)) {}
-
-  /// Returns the number of characters written to the output buffer.
-  FMT_CONSTEXPR20 auto size() const -> size_t {
-    return detail::to_unsigned(buffer_ - str_ + buffer_size - 1);
-  }
-
-  /// Returns a pointer to the output buffer content. No terminating null
-  /// character is appended.
-  FMT_CONSTEXPR20 auto data() const -> const char* { return str_; }
-
-  /// Returns a pointer to the output buffer content with terminating null
-  /// character appended.
-  FMT_CONSTEXPR20 auto c_str() const -> const char* {
-    buffer_[buffer_size - 1] = '\0';
-    return str_;
-  }
-
-  /// Returns the content of the output buffer as an `std::string`.
-  inline auto str() const -> std::string { return {str_, size()}; }
-};
-
-#define FMT_STRING_IMPL(s, base)                                              \
-  [] {                                                                        \
-    /* Use the hidden visibility as a workaround for a GCC bug (#1973). */    \
-    /* Use a macro-like name to avoid shadowing warnings. */                  \
-    struct FMT_VISIBILITY("hidden") FMT_COMPILE_STRING : base {               \
-      using char_type = fmt::remove_cvref_t<decltype(s[0])>;                  \
-      constexpr explicit operator fmt::basic_string_view<char_type>() const { \
-        return fmt::detail::compile_string_to_view<char_type>(s);             \
-      }                                                                       \
-    };                                                                        \
-    using FMT_STRING_VIEW =                                                   \
-        fmt::basic_string_view<typename FMT_COMPILE_STRING::char_type>;       \
-    fmt::detail::ignore_unused(FMT_STRING_VIEW(FMT_COMPILE_STRING()));        \
-    return FMT_COMPILE_STRING();                                              \
-  }()
-
-/**
- * Constructs a legacy 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");
- */
-#define FMT_STRING(s) FMT_STRING_IMPL(s, fmt::detail::compile_string)
-
-FMT_API auto vsystem_error(int error_code, string_view fmt, format_args args)
-    -> std::system_error;
-
-/**
- * Constructs `std::system_error` with a message formatted with
- * `fmt::format(fmt, args...)`.
- * `error_code` is a system error code as given by `errno`.
- *
- * **Example**:
- *
- *     // This throws std::system_error with the description
- *     //   cannot open file 'madeup': No such file or directory
- *     // or similar (system message may vary).
- *     const char* filename = "madeup";
- *     FILE* file = fopen(filename, "r");
- *     if (!file)
- *       throw fmt::system_error(errno, "cannot open file '{}'", filename);
- */
-template <typename... T>
-auto system_error(int error_code, format_string<T...> fmt, T&&... args)
-    -> std::system_error {
-  return vsystem_error(error_code, fmt.str, vargs<T...>{{args...}});
-}
-
-/**
- * Formats an error message for an error returned by an operating system or a
- * language runtime, for example a file opening error, and writes it to `out`.
- * The format is the same as the one used by `std::system_error(ec, message)`
- * where `ec` is `std::error_code(error_code, std::generic_category())`.
- * It is implementation-defined but normally looks like:
- *
- *     <message>: <system-message>
- *
- * where `<message>` is the passed message and `<system-message>` is the system
- * message corresponding to the error code.
- * `error_code` is a system error code as given by `errno`.
- */
-FMT_API void format_system_error(detail::buffer<char>& out, int error_code,
-                                 const char* message) noexcept;
-
-// Reports a system error without throwing an exception.
-// Can be used to report errors from destructors.
-FMT_API void report_system_error(int error_code, const char* message) noexcept;
-
-inline auto vformat(detail::locale_ref loc, string_view fmt, format_args args)
-    -> std::string {
-  auto buf = memory_buffer();
-  detail::vformat_to(buf, fmt, args, loc);
-  return {buf.data(), buf.size()};
-}
-
-template <typename... T>
-FMT_INLINE auto format(detail::locale_ref loc, format_string<T...> fmt,
-                       T&&... args) -> std::string {
-  return vformat(loc, fmt.str, vargs<T...>{{args...}});
-}
-
-template <typename OutputIt,
-          FMT_ENABLE_IF(detail::is_output_iterator<OutputIt, char>::value)>
-auto vformat_to(OutputIt out, detail::locale_ref loc, string_view fmt,
-                format_args args) -> OutputIt {
-  auto&& buf = detail::get_buffer<char>(out);
-  detail::vformat_to(buf, fmt, args, loc);
-  return detail::get_iterator(buf, out);
-}
-
-template <typename OutputIt, typename... T,
-          FMT_ENABLE_IF(detail::is_output_iterator<OutputIt, char>::value)>
-FMT_INLINE auto format_to(OutputIt out, detail::locale_ref loc,
-                          format_string<T...> fmt, T&&... args) -> OutputIt {
-  return fmt::vformat_to(out, loc, fmt.str, vargs<T...>{{args...}});
-}
-
-template <typename... T>
-FMT_NODISCARD FMT_INLINE auto formatted_size(detail::locale_ref loc,
-                                             format_string<T...> fmt,
-                                             T&&... args) -> size_t {
-  auto buf = detail::counting_buffer<>();
-  detail::vformat_to(buf, fmt.str, vargs<T...>{{args...}}, loc);
-  return buf.count();
-}
+#endif  // FMT_USE_USER_DEFINED_LITERALS
 
 FMT_API auto vformat(string_view fmt, format_args args) -> std::string;
 
@@ -4187,43 +4362,61 @@ FMT_API auto vformat(string_view fmt, format_args args) -> std::string;
 template <typename... T>
 FMT_NODISCARD FMT_INLINE auto format(format_string<T...> fmt, T&&... args)
     -> std::string {
-  return vformat(fmt.str, vargs<T...>{{args...}});
+  return vformat(fmt, fmt::make_format_args(args...));
 }
 
-/**
- * Converts `value` to `std::string` using the default format for type `T`.
- *
- * **Example**:
- *
- *     std::string answer = fmt::to_string(42);
- */
-template <typename T, FMT_ENABLE_IF(std::is_integral<T>::value)>
-FMT_NODISCARD auto to_string(T value) -> std::string {
-  // The buffer should be large enough to store the number including the sign
-  // or "false" for bool.
-  char buffer[max_of(detail::digits10<T>() + 2, 5)];
-  return {buffer, detail::write<char>(buffer, value)};
+template <typename Locale, FMT_ENABLE_IF(detail::is_locale<Locale>::value)>
+inline auto vformat(const Locale& loc, string_view fmt, format_args args)
+    -> std::string {
+  return detail::vformat(loc, fmt, args);
 }
 
-template <typename T, FMT_ENABLE_IF(detail::use_format_as<T>::value)>
-FMT_NODISCARD auto to_string(const T& value) -> std::string {
-  return to_string(format_as(value));
+template <typename Locale, typename... T,
+          FMT_ENABLE_IF(detail::is_locale<Locale>::value)>
+inline auto format(const Locale& loc, format_string<T...> fmt, T&&... args)
+    -> std::string {
+  return fmt::vformat(loc, string_view(fmt), fmt::make_format_args(args...));
 }
 
-template <typename T, FMT_ENABLE_IF(!std::is_integral<T>::value &&
-                                    !detail::use_format_as<T>::value)>
-FMT_NODISCARD auto to_string(const T& value) -> std::string {
-  auto buffer = memory_buffer();
-  detail::write<char>(appender(buffer), value);
-  return {buffer.data(), buffer.size()};
+template <typename OutputIt, typename Locale,
+          FMT_ENABLE_IF(detail::is_output_iterator<OutputIt, char>::value&&
+                            detail::is_locale<Locale>::value)>
+auto vformat_to(OutputIt out, const Locale& loc, string_view fmt,
+                format_args args) -> OutputIt {
+  using detail::get_buffer;
+  auto&& buf = get_buffer<char>(out);
+  detail::vformat_to(buf, fmt, args, detail::locale_ref(loc));
+  return detail::get_iterator(buf, out);
+}
+
+template <typename OutputIt, typename Locale, typename... T,
+          FMT_ENABLE_IF(detail::is_output_iterator<OutputIt, char>::value&&
+                            detail::is_locale<Locale>::value)>
+FMT_INLINE auto format_to(OutputIt out, const Locale& loc,
+                          format_string<T...> fmt, T&&... args) -> OutputIt {
+  return vformat_to(out, loc, fmt, fmt::make_format_args(args...));
+}
+
+template <typename Locale, typename... T,
+          FMT_ENABLE_IF(detail::is_locale<Locale>::value)>
+FMT_NODISCARD FMT_INLINE auto formatted_size(const Locale& loc,
+                                             format_string<T...> fmt,
+                                             T&&... args) -> size_t {
+  auto buf = detail::counting_buffer<>();
+  detail::vformat_to<char>(buf, fmt, fmt::make_format_args(args...),
+                           detail::locale_ref(loc));
+  return buf.count();
 }
 
 FMT_END_EXPORT
+
 FMT_END_NAMESPACE
 
 #ifdef FMT_HEADER_ONLY
 #  define FMT_FUNC inline
 #  include "format-inl.h"
+#else
+#  define FMT_FUNC
 #endif
 
 // Restore _LIBCPP_REMOVE_TRANSITIVE_INCLUDES.
diff --git a/src/fmt/os.h b/src/fmt/os.h
index b2cc5e4b85..5c85ea08ff 100644
--- a/src/fmt/os.h
+++ b/src/fmt/os.h
@@ -118,7 +118,7 @@ FMT_API void format_windows_error(buffer<char>& out, int error_code,
                                   const char* message) noexcept;
 }
 
-FMT_API std::system_error vwindows_error(int error_code, string_view fmt,
+FMT_API std::system_error vwindows_error(int error_code, string_view format_str,
                                          format_args args);
 
 /**
@@ -146,10 +146,10 @@ FMT_API std::system_error vwindows_error(int error_code, string_view fmt,
  *                                "cannot open file '{}'", filename);
  *     }
  */
-template <typename... T>
-auto windows_error(int error_code, string_view message, const T&... args)
-    -> std::system_error {
-  return vwindows_error(error_code, message, vargs<T...>{{args...}});
+template <typename... Args>
+std::system_error windows_error(int error_code, string_view message,
+                                const Args&... args) {
+  return vwindows_error(error_code, message, fmt::make_format_args(args...));
 }
 
 // Reports a Windows error without throwing an exception.
@@ -164,8 +164,8 @@ inline auto system_category() noexcept -> const std::error_category& {
 // std::system is not available on some platforms such as iOS (#2248).
 #ifdef __OSX__
 template <typename S, typename... Args, typename Char = char_t<S>>
-void say(const S& fmt, Args&&... args) {
-  std::system(format("say \"{}\"", format(fmt, args...)).c_str());
+void say(const S& format_str, Args&&... args) {
+  std::system(format("say \"{}\"", format(format_str, args...)).c_str());
 }
 #endif
 
@@ -176,24 +176,24 @@ class buffered_file {
 
   friend class file;
 
-  inline explicit buffered_file(FILE* f) : file_(f) {}
+  explicit buffered_file(FILE* f) : file_(f) {}
 
  public:
   buffered_file(const buffered_file&) = delete;
   void operator=(const buffered_file&) = delete;
 
   // Constructs a buffered_file object which doesn't represent any file.
-  inline buffered_file() noexcept : file_(nullptr) {}
+  buffered_file() noexcept : file_(nullptr) {}
 
   // Destroys the object closing the file it represents if any.
   FMT_API ~buffered_file() noexcept;
 
  public:
-  inline buffered_file(buffered_file&& other) noexcept : file_(other.file_) {
+  buffered_file(buffered_file&& other) noexcept : file_(other.file_) {
     other.file_ = nullptr;
   }
 
-  inline auto operator=(buffered_file&& other) -> buffered_file& {
+  auto operator=(buffered_file&& other) -> buffered_file& {
     close();
     file_ = other.file_;
     other.file_ = nullptr;
@@ -207,13 +207,13 @@ class buffered_file {
   FMT_API void close();
 
   // Returns the pointer to a FILE object representing this file.
-  inline auto get() const noexcept -> FILE* { return file_; }
+  auto get() const noexcept -> FILE* { return file_; }
 
   FMT_API auto descriptor() const -> int;
 
   template <typename... T>
   inline void print(string_view fmt, const T&... args) {
-    fmt::vargs<T...> vargs = {{args...}};
+    const auto& vargs = fmt::make_format_args(args...);
     detail::is_locking<T...>() ? fmt::vprint_buffered(file_, fmt, vargs)
                                : fmt::vprint(file_, fmt, vargs);
   }
@@ -248,7 +248,7 @@ class FMT_API file {
   };
 
   // Constructs a file object which doesn't represent any file.
-  inline file() noexcept : fd_(-1) {}
+  file() noexcept : fd_(-1) {}
 
   // Opens a file and constructs a file object representing this file.
   file(cstring_view path, int oflag);
@@ -257,10 +257,10 @@ class FMT_API file {
   file(const file&) = delete;
   void operator=(const file&) = delete;
 
-  inline file(file&& other) noexcept : fd_(other.fd_) { other.fd_ = -1; }
+  file(file&& other) noexcept : fd_(other.fd_) { other.fd_ = -1; }
 
   // Move assignment is not noexcept because close may throw.
-  inline auto operator=(file&& other) -> file& {
+  auto operator=(file&& other) -> file& {
     close();
     fd_ = other.fd_;
     other.fd_ = -1;
@@ -271,7 +271,7 @@ class FMT_API file {
   ~file() noexcept;
 
   // Returns the file descriptor.
-  inline auto descriptor() const noexcept -> int { return fd_; }
+  auto descriptor() const noexcept -> int { return fd_; }
 
   // Closes the file.
   void close();
@@ -324,9 +324,9 @@ auto getpagesize() -> long;
 namespace detail {
 
 struct buffer_size {
-  constexpr buffer_size() = default;
+  buffer_size() = default;
   size_t value = 0;
-  FMT_CONSTEXPR auto operator=(size_t val) const -> buffer_size {
+  auto operator=(size_t val) const -> buffer_size {
     auto bs = buffer_size();
     bs.value = val;
     return bs;
@@ -337,7 +337,7 @@ struct ostream_params {
   int oflag = file::WRONLY | file::CREATE | file::TRUNC;
   size_t buffer_size = BUFSIZ > 32768 ? BUFSIZ : 32768;
 
-  constexpr ostream_params() {}
+  ostream_params() {}
 
   template <typename... T>
   ostream_params(T... params, int new_oflag) : ostream_params(params...) {
@@ -358,47 +358,59 @@ struct ostream_params {
 #  endif
 };
 
-}  // namespace detail
-
-FMT_INLINE_VARIABLE constexpr auto buffer_size = detail::buffer_size();
-
-/// A fast buffered output stream for writing from a single thread. Writing from
-/// multiple threads without external synchronization may result in a data race.
-class FMT_API ostream : private detail::buffer<char> {
+class file_buffer final : public buffer<char> {
  private:
   file file_;
 
-  ostream(cstring_view path, const detail::ostream_params& params);
-
-  static void grow(buffer<char>& buf, size_t);
+  FMT_API static void grow(buffer<char>& buf, size_t);
 
  public:
-  ostream(ostream&& other) noexcept;
-  ~ostream();
+  FMT_API file_buffer(cstring_view path, const ostream_params& params);
+  FMT_API file_buffer(file_buffer&& other) noexcept;
+  FMT_API ~file_buffer();
 
-  operator writer() {
-    detail::buffer<char>& buf = *this;
-    return buf;
-  }
-
-  inline void flush() {
+  void flush() {
     if (size() == 0) return;
     file_.write(data(), size() * sizeof(data()[0]));
     clear();
   }
 
-  template <typename... T>
-  friend auto output_file(cstring_view path, T... params) -> ostream;
-
-  inline void close() {
+  void close() {
     flush();
     file_.close();
   }
+};
+
+}  // namespace detail
+
+constexpr auto buffer_size = detail::buffer_size();
+
+/// A fast output stream for writing from a single thread. Writing from
+/// multiple threads without external synchronization may result in a data race.
+class FMT_API ostream {
+ private:
+  FMT_MSC_WARNING(suppress : 4251)
+  detail::file_buffer buffer_;
+
+  ostream(cstring_view path, const detail::ostream_params& params)
+      : buffer_(path, params) {}
+
+ public:
+  ostream(ostream&& other) : buffer_(std::move(other.buffer_)) {}
+
+  ~ostream();
+
+  void flush() { buffer_.flush(); }
+
+  template <typename... T>
+  friend auto output_file(cstring_view path, T... params) -> ostream;
+
+  void close() { buffer_.close(); }
 
   /// Formats `args` according to specifications in `fmt` and writes the
   /// output to the file.
   template <typename... T> void print(format_string<T...> fmt, T&&... args) {
-    vformat_to(appender(*this), fmt.str, vargs<T...>{{args...}});
+    vformat_to(appender(buffer_), fmt, fmt::make_format_args(args...));
   }
 };
 
diff --git a/src/fmt/ostream.h b/src/fmt/ostream.h
index 5d893c9216..98faef659f 100644
--- a/src/fmt/ostream.h
+++ b/src/fmt/ostream.h
@@ -22,14 +22,6 @@
 
 #include "chrono.h"  // formatbuf
 
-#ifdef _MSVC_STL_UPDATE
-#  define FMT_MSVC_STL_UPDATE _MSVC_STL_UPDATE
-#elif defined(_MSC_VER) && _MSC_VER < 1912  // VS 15.5
-#  define FMT_MSVC_STL_UPDATE _MSVC_LANG
-#else
-#  define FMT_MSVC_STL_UPDATE 0
-#endif
-
 FMT_BEGIN_NAMESPACE
 namespace detail {
 
@@ -43,18 +35,53 @@ class file_access {
   friend auto get_file(BufType& obj) -> FILE* { return obj.*FileMemberPtr; }
 };
 
-#if FMT_MSVC_STL_UPDATE
+#if FMT_MSC_VERSION
 template class file_access<file_access_tag, std::filebuf,
                            &std::filebuf::_Myfile>;
 auto get_file(std::filebuf&) -> FILE*;
 #endif
 
+inline auto write_ostream_unicode(std::ostream& os, fmt::string_view data)
+    -> bool {
+  FILE* f = nullptr;
+#if FMT_MSC_VERSION && FMT_USE_RTTI
+  if (auto* buf = dynamic_cast<std::filebuf*>(os.rdbuf()))
+    f = get_file(*buf);
+  else
+    return false;
+#elif defined(_WIN32) && defined(__GLIBCXX__) && FMT_USE_RTTI
+  auto* rdbuf = os.rdbuf();
+  if (auto* sfbuf = dynamic_cast<__gnu_cxx::stdio_sync_filebuf<char>*>(rdbuf))
+    f = sfbuf->file();
+  else if (auto* fbuf = dynamic_cast<__gnu_cxx::stdio_filebuf<char>*>(rdbuf))
+    f = fbuf->file();
+  else
+    return false;
+#else
+  ignore_unused(os, data, f);
+#endif
+#ifdef _WIN32
+  if (f) {
+    int fd = _fileno(f);
+    if (_isatty(fd)) {
+      os.flush();
+      return write_console(fd, data);
+    }
+  }
+#endif
+  return false;
+}
+inline auto write_ostream_unicode(std::wostream&,
+                                  fmt::basic_string_view<wchar_t>) -> bool {
+  return false;
+}
+
 // Write the content of buf to os.
 // It is a separate function rather than a part of vprint to simplify testing.
 template <typename Char>
 void write_buffer(std::basic_ostream<Char>& os, buffer<Char>& buf) {
   const Char* buf_data = buf.data();
-  using unsigned_streamsize = make_unsigned_t<std::streamsize>;
+  using unsigned_streamsize = std::make_unsigned<std::streamsize>::type;
   unsigned_streamsize size = buf.size();
   unsigned_streamsize max_size = to_unsigned(max_value<std::streamsize>());
   do {
@@ -65,9 +92,21 @@ void write_buffer(std::basic_ostream<Char>& os, buffer<Char>& buf) {
   } while (size != 0);
 }
 
+template <typename Char, typename T>
+void format_value(buffer<Char>& buf, const T& value) {
+  auto&& format_buf = formatbuf<std::basic_streambuf<Char>>(buf);
+  auto&& output = std::basic_ostream<Char>(&format_buf);
+#if !defined(FMT_STATIC_THOUSANDS_SEPARATOR)
+  output.imbue(std::locale::classic());  // The default is always unlocalized.
+#endif
+  output << value;
+  output.exceptions(std::ios_base::failbit | std::ios_base::badbit);
+}
+
 template <typename T> struct streamed_view {
   const T& value;
 };
+
 }  // namespace detail
 
 // Formats an object of type T that has an overloaded ostream operator<<.
@@ -78,11 +117,7 @@ struct basic_ostream_formatter : formatter<basic_string_view<Char>, Char> {
   template <typename T, typename Context>
   auto format(const T& value, Context& ctx) const -> decltype(ctx.out()) {
     auto buffer = basic_memory_buffer<Char>();
-    auto&& formatbuf = detail::formatbuf<std::basic_streambuf<Char>>(buffer);
-    auto&& output = std::basic_ostream<Char>(&formatbuf);
-    output.imbue(std::locale::classic());  // The default is always unlocalized.
-    output << value;
-    output.exceptions(std::ios_base::failbit | std::ios_base::badbit);
+    detail::format_value(buffer, value);
     return formatter<basic_string_view<Char>, Char>::format(
         {buffer.data(), buffer.size()}, ctx);
   }
@@ -113,30 +148,24 @@ constexpr auto streamed(const T& value) -> detail::streamed_view<T> {
   return {value};
 }
 
-inline void vprint(std::ostream& os, string_view fmt, format_args args) {
+namespace detail {
+
+inline void vprint_directly(std::ostream& os, string_view format_str,
+                            format_args args) {
   auto buffer = memory_buffer();
-  detail::vformat_to(buffer, fmt, args);
-  FILE* f = nullptr;
-#if FMT_MSVC_STL_UPDATE && FMT_USE_RTTI
-  if (auto* buf = dynamic_cast<std::filebuf*>(os.rdbuf()))
-    f = detail::get_file(*buf);
-#elif defined(_WIN32) && defined(__GLIBCXX__) && FMT_USE_RTTI
-  auto* rdbuf = os.rdbuf();
-  if (auto* sfbuf = dynamic_cast<__gnu_cxx::stdio_sync_filebuf<char>*>(rdbuf))
-    f = sfbuf->file();
-  else if (auto* fbuf = dynamic_cast<__gnu_cxx::stdio_filebuf<char>*>(rdbuf))
-    f = fbuf->file();
-#endif
-#ifdef _WIN32
-  if (f) {
-    int fd = _fileno(f);
-    if (_isatty(fd)) {
-      os.flush();
-      if (detail::write_console(fd, {buffer.data(), buffer.size()})) return;
-    }
-  }
-#endif
-  detail::ignore_unused(f);
+  detail::vformat_to(buffer, format_str, args);
+  detail::write_buffer(os, buffer);
+}
+
+}  // namespace detail
+
+FMT_EXPORT template <typename Char>
+void vprint(std::basic_ostream<Char>& os,
+            basic_string_view<type_identity_t<Char>> format_str,
+            typename detail::vformat_args<Char>::type args) {
+  auto buffer = basic_memory_buffer<Char>();
+  detail::vformat_to(buffer, format_str, args);
+  if (detail::write_ostream_unicode(os, {buffer.data(), buffer.size()})) return;
   detail::write_buffer(os, buffer);
 }
 
@@ -149,11 +178,19 @@ inline void vprint(std::ostream& os, string_view fmt, format_args args) {
  */
 FMT_EXPORT template <typename... T>
 void print(std::ostream& os, format_string<T...> fmt, T&&... args) {
-  fmt::vargs<T...> vargs = {{args...}};
-  if (detail::use_utf8) return vprint(os, fmt.str, vargs);
-  auto buffer = memory_buffer();
-  detail::vformat_to(buffer, fmt.str, vargs);
-  detail::write_buffer(os, buffer);
+  const auto& vargs = fmt::make_format_args(args...);
+  if (detail::use_utf8())
+    vprint(os, fmt, vargs);
+  else
+    detail::vprint_directly(os, fmt, vargs);
+}
+
+FMT_EXPORT
+template <typename... Args>
+void print(std::wostream& os,
+           basic_format_string<wchar_t, type_identity_t<Args>...> fmt,
+           Args&&... args) {
+  vprint(os, fmt, fmt::make_format_args<buffered_context<wchar_t>>(args...));
 }
 
 FMT_EXPORT template <typename... T>
@@ -161,6 +198,14 @@ void println(std::ostream& os, format_string<T...> fmt, T&&... args) {
   fmt::print(os, "{}\n", fmt::format(fmt, std::forward<T>(args)...));
 }
 
+FMT_EXPORT
+template <typename... Args>
+void println(std::wostream& os,
+             basic_format_string<wchar_t, type_identity_t<Args>...> fmt,
+             Args&&... args) {
+  print(os, L"{}\n", fmt::format(fmt, std::forward<Args>(args)...));
+}
+
 FMT_END_NAMESPACE
 
 #endif  // FMT_OSTREAM_H_
diff --git a/src/fmt/printf.h b/src/fmt/printf.h
index e726840185..072cc6b309 100644
--- a/src/fmt/printf.h
+++ b/src/fmt/printf.h
@@ -33,9 +33,8 @@ template <typename Char> class basic_printf_context {
 
  public:
   using char_type = Char;
-  using parse_context_type = parse_context<Char>;
+  using parse_context_type = basic_format_parse_context<Char>;
   template <typename T> using formatter_type = printf_formatter<T>;
-  enum { builtin_types = 1 };
 
   /// Constructs a `printf_context` object. References to the arguments are
   /// stored in the context object so make sure they have appropriate lifetimes.
@@ -55,23 +54,6 @@ template <typename Char> class basic_printf_context {
 
 namespace detail {
 
-// Return the result via the out param to workaround gcc bug 77539.
-template <bool IS_CONSTEXPR, typename T, typename Ptr = const T*>
-FMT_CONSTEXPR auto find(Ptr first, Ptr last, T value, Ptr& out) -> bool {
-  for (out = first; out != last; ++out) {
-    if (*out == value) return true;
-  }
-  return false;
-}
-
-template <>
-inline auto find<false, char>(const char* first, const char* last, char value,
-                              const char*& out) -> bool {
-  out =
-      static_cast<const char*>(memchr(first, value, to_unsigned(last - first)));
-  return out != nullptr;
-}
-
 // Checks if a value fits in int - used to avoid warnings about comparing
 // signed and unsigned integers.
 template <bool IsSigned> struct int_checker {
@@ -79,7 +61,7 @@ template <bool IsSigned> struct int_checker {
     unsigned max = to_unsigned(max_value<int>());
     return value <= max;
   }
-  inline static auto fits_in_int(bool) -> bool { return true; }
+  static auto fits_in_int(bool) -> bool { return true; }
 };
 
 template <> struct int_checker<true> {
@@ -87,7 +69,7 @@ template <> struct int_checker<true> {
     return value >= (std::numeric_limits<int>::min)() &&
            value <= max_value<int>();
   }
-  inline static auto fits_in_int(int) -> bool { return true; }
+  static auto fits_in_int(int) -> bool { return true; }
 };
 
 struct printf_precision_handler {
@@ -145,19 +127,25 @@ template <typename T, typename Context> class arg_converter {
     using target_type = conditional_t<std::is_same<T, void>::value, U, T>;
     if (const_check(sizeof(target_type) <= sizeof(int))) {
       // Extra casts are used to silence warnings.
-      using unsigned_type = typename make_unsigned_or_bool<target_type>::type;
-      if (is_signed)
-        arg_ = static_cast<int>(static_cast<target_type>(value));
-      else
-        arg_ = static_cast<unsigned>(static_cast<unsigned_type>(value));
+      if (is_signed) {
+        auto n = static_cast<int>(static_cast<target_type>(value));
+        arg_ = detail::make_arg<Context>(n);
+      } else {
+        using unsigned_type = typename make_unsigned_or_bool<target_type>::type;
+        auto n = static_cast<unsigned>(static_cast<unsigned_type>(value));
+        arg_ = detail::make_arg<Context>(n);
+      }
     } else {
-      // 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.
-      if (is_signed)
-        arg_ = static_cast<long long>(value);
-      else
-        arg_ = static_cast<typename make_unsigned_or_bool<U>::type>(value);
+      if (is_signed) {
+        // 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.
+        auto n = static_cast<long long>(value);
+        arg_ = detail::make_arg<Context>(n);
+      } else {
+        auto n = static_cast<typename make_unsigned_or_bool<U>::type>(value);
+        arg_ = detail::make_arg<Context>(n);
+      }
     }
   }
 
@@ -184,7 +172,8 @@ template <typename Context> class char_converter {
 
   template <typename T, FMT_ENABLE_IF(std::is_integral<T>::value)>
   void operator()(T value) {
-    arg_ = static_cast<typename Context::char_type>(value);
+    auto c = static_cast<typename Context::char_type>(value);
+    arg_ = detail::make_arg<Context>(c);
   }
 
   template <typename T, FMT_ENABLE_IF(!std::is_integral<T>::value)>
@@ -205,13 +194,13 @@ class printf_width_handler {
   format_specs& specs_;
 
  public:
-  inline explicit printf_width_handler(format_specs& specs) : specs_(specs) {}
+  explicit printf_width_handler(format_specs& specs) : specs_(specs) {}
 
   template <typename T, FMT_ENABLE_IF(std::is_integral<T>::value)>
   auto operator()(T value) -> unsigned {
     auto width = static_cast<uint32_or_64_or_128_t<T>>(value);
     if (detail::is_negative(value)) {
-      specs_.set_align(align::left);
+      specs_.align = align::left;
       width = 0 - width;
     }
     unsigned int_max = to_unsigned(max_value<int>());
@@ -245,74 +234,69 @@ class printf_arg_formatter : public arg_formatter<Char> {
 
   void write_null_pointer(bool is_string = false) {
     auto s = this->specs;
-    s.set_type(presentation_type::none);
+    s.type = presentation_type::none;
     write_bytes<Char>(this->out, is_string ? "(null)" : "(nil)", s);
   }
 
-  template <typename T> void write(T value) {
-    detail::write<Char>(this->out, value, this->specs, this->locale);
-  }
-
  public:
   printf_arg_formatter(basic_appender<Char> iter, format_specs& s,
                        context_type& ctx)
       : base(make_arg_formatter(iter, s)), context_(ctx) {}
 
-  void operator()(monostate value) { write(value); }
+  void operator()(monostate value) { base::operator()(value); }
 
   template <typename T, FMT_ENABLE_IF(detail::is_integral<T>::value)>
   void operator()(T value) {
     // MSVC2013 fails to compile separate overloads for bool and Char so use
     // std::is_same instead.
     if (!std::is_same<T, Char>::value) {
-      write(value);
+      base::operator()(value);
       return;
     }
     format_specs s = this->specs;
-    if (s.type() != presentation_type::none &&
-        s.type() != presentation_type::chr) {
+    if (s.type != presentation_type::none && s.type != presentation_type::chr) {
       return (*this)(static_cast<int>(value));
     }
-    s.set_sign(sign::none);
-    s.clear_alt();
-    s.set_fill(' ');  // Ignore '0' flag for char types.
+    s.sign = sign::none;
+    s.alt = false;
+    s.fill = ' ';  // Ignore '0' flag for char types.
     // align::numeric needs to be overwritten here since the '0' flag is
     // ignored for non-numeric types
-    if (s.align() == align::none || s.align() == align::numeric)
-      s.set_align(align::right);
-    detail::write<Char>(this->out, static_cast<Char>(value), s);
+    if (s.align == align::none || s.align == align::numeric)
+      s.align = align::right;
+    write<Char>(this->out, static_cast<Char>(value), s);
   }
 
   template <typename T, FMT_ENABLE_IF(std::is_floating_point<T>::value)>
   void operator()(T value) {
-    write(value);
+    base::operator()(value);
   }
 
   void operator()(const char* value) {
     if (value)
-      write(value);
+      base::operator()(value);
     else
-      write_null_pointer(this->specs.type() != presentation_type::pointer);
+      write_null_pointer(this->specs.type != presentation_type::pointer);
   }
 
   void operator()(const wchar_t* value) {
     if (value)
-      write(value);
+      base::operator()(value);
     else
-      write_null_pointer(this->specs.type() != presentation_type::pointer);
+      write_null_pointer(this->specs.type != presentation_type::pointer);
   }
 
-  void operator()(basic_string_view<Char> value) { write(value); }
+  void operator()(basic_string_view<Char> value) { base::operator()(value); }
 
   void operator()(const void* value) {
     if (value)
-      write(value);
+      base::operator()(value);
     else
       write_null_pointer();
   }
 
   void operator()(typename basic_format_arg<context_type>::handle handle) {
-    auto parse_ctx = parse_context<Char>({});
+    auto parse_ctx = basic_format_parse_context<Char>({});
     handle.format(parse_ctx, context_);
   }
 };
@@ -321,14 +305,23 @@ template <typename Char>
 void parse_flags(format_specs& specs, const Char*& it, const Char* end) {
   for (; it != end; ++it) {
     switch (*it) {
-    case '-': specs.set_align(align::left); break;
-    case '+': specs.set_sign(sign::plus); break;
-    case '0': specs.set_fill('0'); break;
-    case ' ':
-      if (specs.sign() != sign::plus) specs.set_sign(sign::space);
+    case '-':
+      specs.align = align::left;
       break;
-    case '#': specs.set_alt(); break;
-    default:  return;
+    case '+':
+      specs.sign = sign::plus;
+      break;
+    case '0':
+      specs.fill = '0';
+      break;
+    case ' ':
+      if (specs.sign != sign::plus) specs.sign = sign::space;
+      break;
+    case '#':
+      specs.alt = true;
+      break;
+    default:
+      return;
     }
   }
 }
@@ -346,7 +339,7 @@ auto parse_header(const Char*& it, const Char* end, format_specs& specs,
       ++it;
       arg_index = value != -1 ? value : max_value<int>();
     } else {
-      if (c == '0') specs.set_fill('0');
+      if (c == '0') specs.fill = '0';
       if (value != 0) {
         // Nonzero value means that we parsed width and don't need to
         // parse it or flags again, so return now.
@@ -376,22 +369,43 @@ inline auto parse_printf_presentation_type(char c, type t, bool& upper)
   using pt = presentation_type;
   constexpr auto integral_set = sint_set | uint_set | bool_set | char_set;
   switch (c) {
-  case 'd': return in(t, integral_set) ? pt::dec : pt::none;
-  case 'o': return in(t, integral_set) ? pt::oct : pt::none;
-  case 'X': upper = true; FMT_FALLTHROUGH;
-  case 'x': return in(t, integral_set) ? pt::hex : pt::none;
-  case 'E': upper = true; FMT_FALLTHROUGH;
-  case 'e': return in(t, float_set) ? pt::exp : pt::none;
-  case 'F': upper = true; FMT_FALLTHROUGH;
-  case 'f': return in(t, float_set) ? pt::fixed : pt::none;
-  case 'G': upper = true; FMT_FALLTHROUGH;
-  case 'g': return in(t, float_set) ? pt::general : pt::none;
-  case 'A': upper = true; FMT_FALLTHROUGH;
-  case 'a': return in(t, float_set) ? pt::hexfloat : pt::none;
-  case 'c': return in(t, integral_set) ? pt::chr : pt::none;
-  case 's': return in(t, string_set | cstring_set) ? pt::string : pt::none;
-  case 'p': return in(t, pointer_set | cstring_set) ? pt::pointer : pt::none;
-  default:  return pt::none;
+  case 'd':
+    return in(t, integral_set) ? pt::dec : pt::none;
+  case 'o':
+    return in(t, integral_set) ? pt::oct : pt::none;
+  case 'X':
+    upper = true;
+    FMT_FALLTHROUGH;
+  case 'x':
+    return in(t, integral_set) ? pt::hex : pt::none;
+  case 'E':
+    upper = true;
+    FMT_FALLTHROUGH;
+  case 'e':
+    return in(t, float_set) ? pt::exp : pt::none;
+  case 'F':
+    upper = true;
+    FMT_FALLTHROUGH;
+  case 'f':
+    return in(t, float_set) ? pt::fixed : pt::none;
+  case 'G':
+    upper = true;
+    FMT_FALLTHROUGH;
+  case 'g':
+    return in(t, float_set) ? pt::general : pt::none;
+  case 'A':
+    upper = true;
+    FMT_FALLTHROUGH;
+  case 'a':
+    return in(t, float_set) ? pt::hexfloat : pt::none;
+  case 'c':
+    return in(t, integral_set) ? pt::chr : pt::none;
+  case 's':
+    return in(t, string_set | cstring_set) ? pt::string : pt::none;
+  case 'p':
+    return in(t, pointer_set | cstring_set) ? pt::pointer : pt::none;
+  default:
+    return pt::none;
   }
 }
 
@@ -401,7 +415,7 @@ void vprintf(buffer<Char>& buf, basic_string_view<Char> format,
   using iterator = basic_appender<Char>;
   auto out = iterator(buf);
   auto context = basic_printf_context<Char>(out, args);
-  auto parse_ctx = parse_context<Char>(format);
+  auto parse_ctx = basic_format_parse_context<Char>(format);
 
   // Returns the argument with specified index or, if arg_index is -1, the next
   // argument.
@@ -430,7 +444,7 @@ void vprintf(buffer<Char>& buf, basic_string_view<Char> format,
     write(out, basic_string_view<Char>(start, to_unsigned(it - 1 - start)));
 
     auto specs = format_specs();
-    specs.set_align(align::right);
+    specs.align = align::right;
 
     // Parse argument index, flags and width.
     int arg_index = parse_header(it, end, specs, get_arg);
@@ -454,9 +468,9 @@ void vprintf(buffer<Char>& buf, basic_string_view<Char> format,
     auto arg = get_arg(arg_index);
     // For d, i, o, u, x, and X conversion specifiers, if a precision is
     // specified, the '0' flag is ignored
-    if (specs.precision >= 0 && is_integral_type(arg.type())) {
+    if (specs.precision >= 0 && arg.is_integral()) {
       // Ignore '0' for non-numeric types or if '-' present.
-      specs.set_fill(' ');
+      specs.fill = ' ';
     }
     if (specs.precision >= 0 && arg.type() == type::cstring_type) {
       auto str = arg.visit(get_cstring<Char>());
@@ -464,16 +478,15 @@ void vprintf(buffer<Char>& buf, basic_string_view<Char> format,
       auto nul = std::find(str, str_end, Char());
       auto sv = basic_string_view<Char>(
           str, to_unsigned(nul != str_end ? nul - str : specs.precision));
-      arg = sv;
+      arg = make_arg<basic_printf_context<Char>>(sv);
     }
-    if (specs.alt() && arg.visit(is_zero_int())) specs.clear_alt();
-    if (specs.fill_unit<Char>() == '0') {
-      if (is_arithmetic_type(arg.type()) && specs.align() != align::left) {
-        specs.set_align(align::numeric);
-      } else {
-        // Ignore '0' flag for non-numeric types or if '-' flag is also present.
-        specs.set_fill(' ');
-      }
+    if (specs.alt && arg.visit(is_zero_int())) specs.alt = false;
+    if (specs.fill.template get<Char>() == '0') {
+      if (arg.is_arithmetic() && specs.align != align::left)
+        specs.align = align::numeric;
+      else
+        specs.fill = ' ';  // Ignore '0' flag for non-numeric types or if '-'
+                           // flag is also present.
     }
 
     // Parse length and convert the argument to the required type.
@@ -498,34 +511,44 @@ void vprintf(buffer<Char>& buf, basic_string_view<Char> format,
         convert_arg<long>(arg, t);
       }
       break;
-    case 'j': convert_arg<intmax_t>(arg, t); break;
-    case 'z': convert_arg<size_t>(arg, t); break;
-    case 't': convert_arg<std::ptrdiff_t>(arg, t); break;
+    case 'j':
+      convert_arg<intmax_t>(arg, t);
+      break;
+    case 'z':
+      convert_arg<size_t>(arg, t);
+      break;
+    case 't':
+      convert_arg<std::ptrdiff_t>(arg, t);
+      break;
     case 'L':
       // printf produces garbage when 'L' is omitted for long double, no
       // need to do the same.
       break;
-    default: --it; convert_arg<void>(arg, c);
+    default:
+      --it;
+      convert_arg<void>(arg, c);
     }
 
     // Parse type.
     if (it == end) report_error("invalid format string");
     char type = static_cast<char>(*it++);
-    if (is_integral_type(arg.type())) {
+    if (arg.is_integral()) {
       // Normalize type.
       switch (type) {
       case 'i':
-      case 'u': type = 'd'; break;
+      case 'u':
+        type = 'd';
+        break;
       case 'c':
         arg.visit(char_converter<basic_printf_context<Char>>(arg));
         break;
       }
     }
     bool upper = false;
-    specs.set_type(parse_printf_presentation_type(type, arg.type(), upper));
-    if (specs.type() == presentation_type::none)
+    specs.type = parse_printf_presentation_type(type, arg.type(), upper);
+    if (specs.type == presentation_type::none)
       report_error("invalid format specifier");
-    if (upper) specs.set_upper();
+    specs.upper = upper;
 
     start = it;
 
@@ -560,7 +583,7 @@ inline auto vsprintf(basic_string_view<Char> fmt,
     -> std::basic_string<Char> {
   auto buf = basic_memory_buffer<Char>();
   detail::vprintf(buf, fmt, args);
-  return {buf.data(), buf.size()};
+  return to_string(buf);
 }
 
 /**
@@ -571,7 +594,7 @@ inline auto vsprintf(basic_string_view<Char> fmt,
  *
  *     std::string message = fmt::sprintf("The answer is %d", 42);
  */
-template <typename S, typename... T, typename Char = detail::char_t<S>>
+template <typename S, typename... T, typename Char = char_t<S>>
 inline auto sprintf(const S& fmt, const T&... args) -> std::basic_string<Char> {
   return vsprintf(detail::to_string_view(fmt),
                   fmt::make_format_args<basic_printf_context<Char>>(args...));
@@ -596,7 +619,7 @@ inline auto vfprintf(std::FILE* f, basic_string_view<Char> fmt,
  *
  *     fmt::fprintf(stderr, "Don't %s!", "panic");
  */
-template <typename S, typename... T, typename Char = detail::char_t<S>>
+template <typename S, typename... T, typename Char = char_t<S>>
 inline auto fprintf(std::FILE* f, const S& fmt, const T&... args) -> int {
   return vfprintf(f, detail::to_string_view(fmt),
                   make_printf_args<Char>(args...));
diff --git a/src/fmt/ranges.h b/src/fmt/ranges.h
index 118d24fe81..0d3dfbd8d3 100644
--- a/src/fmt/ranges.h
+++ b/src/fmt/ranges.h
@@ -44,6 +44,18 @@ template <typename T> class is_set {
       !std::is_void<decltype(check<T>(nullptr))>::value && !is_map<T>::value;
 };
 
+template <typename... Ts> struct conditional_helper {};
+
+template <typename T, typename _ = void> struct is_range_ : std::false_type {};
+
+#if !FMT_MSC_VERSION || FMT_MSC_VERSION > 1800
+
+#  define FMT_DECLTYPE_RETURN(val)  \
+    ->decltype(val) { return val; } \
+    static_assert(                  \
+        true, "")  // This makes it so that a semicolon is required after the
+                   // macro, which helps clang-format handle the formatting.
+
 // C array overload
 template <typename T, std::size_t N>
 auto range_begin(const T (&arr)[N]) -> const T* {
@@ -64,13 +76,9 @@ struct has_member_fn_begin_end_t<T, void_t<decltype(*std::declval<T>().begin()),
 
 // Member function overloads.
 template <typename T>
-auto range_begin(T&& rng) -> decltype(static_cast<T&&>(rng).begin()) {
-  return static_cast<T&&>(rng).begin();
-}
+auto range_begin(T&& rng) FMT_DECLTYPE_RETURN(static_cast<T&&>(rng).begin());
 template <typename T>
-auto range_end(T&& rng) -> decltype(static_cast<T&&>(rng).end()) {
-  return static_cast<T&&>(rng).end();
-}
+auto range_end(T&& rng) FMT_DECLTYPE_RETURN(static_cast<T&&>(rng).end());
 
 // ADL overloads. Only participate in overload resolution if member functions
 // are not found.
@@ -107,16 +115,17 @@ struct has_mutable_begin_end<
               // SFINAE properly unless there are distinct types
               int>> : std::true_type {};
 
-template <typename T, typename _ = void> struct is_range_ : std::false_type {};
 template <typename T>
 struct is_range_<T, void>
     : std::integral_constant<bool, (has_const_begin_end<T>::value ||
                                     has_mutable_begin_end<T>::value)> {};
+#  undef FMT_DECLTYPE_RETURN
+#endif
 
 // tuple_size and tuple_element check.
 template <typename T> class is_tuple_like_ {
-  template <typename U, typename V = typename std::remove_cv<U>::type>
-  static auto check(U* p) -> decltype(std::tuple_size<V>::value, 0);
+  template <typename U>
+  static auto check(U* p) -> decltype(std::tuple_size<U>::value, int());
   template <typename> static void check(...);
 
  public:
@@ -257,12 +266,12 @@ template <range_format K>
 using range_format_constant = std::integral_constant<range_format, K>;
 
 // These are not generic lambdas for compatibility with C++11.
-template <typename Char> struct parse_empty_specs {
+template <typename ParseContext> struct parse_empty_specs {
   template <typename Formatter> FMT_CONSTEXPR void operator()(Formatter& f) {
     f.parse(ctx);
     detail::maybe_set_debug_format(f, true);
   }
-  parse_context<Char>& ctx;
+  ParseContext& ctx;
 };
 template <typename FormatContext> struct format_tuple_element {
   using char_type = typename FormatContext::char_type;
@@ -318,17 +327,11 @@ struct formatter<Tuple, Char,
     closing_bracket_ = close;
   }
 
-  FMT_CONSTEXPR auto parse(parse_context<Char>& ctx) -> const Char* {
+  template <typename ParseContext>
+  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
     auto it = ctx.begin();
-    auto end = ctx.end();
-    if (it != end && detail::to_ascii(*it) == 'n') {
-      ++it;
-      set_brackets({}, {});
-      set_separator({});
-    }
-    if (it != end && *it != '}') report_error("invalid format specifier");
-    ctx.advance_to(it);
-    detail::for_each(formatters_, detail::parse_empty_specs<Char>{ctx});
+    if (it != ctx.end() && *it != '}') report_error("invalid format specifier");
+    detail::for_each(formatters_, detail::parse_empty_specs<ParseContext>{ctx});
     return it;
   }
 
@@ -349,17 +352,38 @@ template <typename T, typename Char> struct is_range {
 };
 
 namespace detail {
+template <typename Context> struct range_mapper {
+  using mapper = arg_mapper<Context>;
+
+  template <typename T,
+            FMT_ENABLE_IF(has_formatter<remove_cvref_t<T>, Context>::value)>
+  static auto map(T&& value) -> T&& {
+    return static_cast<T&&>(value);
+  }
+  template <typename T,
+            FMT_ENABLE_IF(!has_formatter<remove_cvref_t<T>, Context>::value)>
+  static auto map(T&& value)
+      -> decltype(mapper().map(static_cast<T&&>(value))) {
+    return mapper().map(static_cast<T&&>(value));
+  }
+};
 
 template <typename Char, typename Element>
-using range_formatter_type = formatter<remove_cvref_t<Element>, Char>;
+using range_formatter_type =
+    formatter<remove_cvref_t<decltype(range_mapper<buffered_context<Char>>{}
+                                          .map(std::declval<Element>()))>,
+              Char>;
 
 template <typename R>
 using maybe_const_range =
     conditional_t<has_const_begin_end<R>::value, const R, R>;
 
+// Workaround a bug in MSVC 2015 and earlier.
+#if !FMT_MSC_VERSION || FMT_MSC_VERSION >= 1910
 template <typename R, typename Char>
 struct is_formattable_delayed
     : is_formattable<uncvref_type<maybe_const_range<R>>, Char> {};
+#endif
 }  // namespace detail
 
 template <typename...> struct conjunction : std::true_type {};
@@ -391,7 +415,7 @@ struct range_formatter<
     auto buf = basic_memory_buffer<Char>();
     for (; it != end; ++it) buf.push_back(*it);
     auto specs = format_specs();
-    specs.set_type(presentation_type::debug);
+    specs.type = presentation_type::debug;
     return detail::write<Char>(
         out, basic_string_view<Char>(buf.data(), buf.size()), specs);
   }
@@ -419,7 +443,8 @@ struct range_formatter<
     closing_bracket_ = close;
   }
 
-  FMT_CONSTEXPR auto parse(parse_context<Char>& ctx) -> const Char* {
+  template <typename ParseContext>
+  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
     auto it = ctx.begin();
     auto end = ctx.end();
     detail::maybe_set_debug_format(underlying_, true);
@@ -461,6 +486,7 @@ struct range_formatter<
 
   template <typename R, typename FormatContext>
   auto format(R&& range, FormatContext& ctx) const -> decltype(ctx.out()) {
+    auto mapper = detail::range_mapper<buffered_context<Char>>();
     auto out = ctx.out();
     auto it = detail::range_begin(range);
     auto end = detail::range_end(range);
@@ -472,7 +498,7 @@ struct range_formatter<
       if (i > 0) out = detail::copy<Char>(separator_, out);
       ctx.advance_to(out);
       auto&& item = *it;  // Need an lvalue
-      out = underlying_.format(item, ctx);
+      out = underlying_.format(mapper.map(item), ctx);
       ++i;
     }
     out = detail::copy<Char>(closing_bracket_, out);
@@ -495,8 +521,13 @@ struct formatter<
             range_format_kind<R, Char>::value != range_format::disabled &&
             range_format_kind<R, Char>::value != range_format::map &&
             range_format_kind<R, Char>::value != range_format::string &&
-            range_format_kind<R, Char>::value != range_format::debug_string>,
-        detail::is_formattable_delayed<R, Char>>::value>> {
+            range_format_kind<R, Char>::value != range_format::debug_string>
+// Workaround a bug in MSVC 2015 and earlier.
+#if !FMT_MSC_VERSION || FMT_MSC_VERSION >= 1910
+        ,
+        detail::is_formattable_delayed<R, Char>
+#endif
+        >::value>> {
  private:
   using range_type = detail::maybe_const_range<R>;
   range_formatter<detail::uncvref_type<range_type>, Char> range_formatter_;
@@ -512,7 +543,8 @@ struct formatter<
                                   detail::string_literal<Char, '}'>{});
   }
 
-  FMT_CONSTEXPR auto parse(parse_context<Char>& ctx) -> const Char* {
+  template <typename ParseContext>
+  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
     return range_formatter_.parse(ctx);
   }
 
@@ -539,7 +571,8 @@ struct formatter<
  public:
   FMT_CONSTEXPR formatter() {}
 
-  FMT_CONSTEXPR auto parse(parse_context<Char>& ctx) -> const Char* {
+  template <typename ParseContext>
+  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
     auto it = ctx.begin();
     auto end = ctx.end();
     if (it != end) {
@@ -553,7 +586,7 @@ struct formatter<
       }
       ctx.advance_to(it);
     }
-    detail::for_each(formatters_, detail::parse_empty_specs<Char>{ctx});
+    detail::for_each(formatters_, detail::parse_empty_specs<ParseContext>{ctx});
     return it;
   }
 
@@ -563,11 +596,12 @@ struct formatter<
     basic_string_view<Char> open = detail::string_literal<Char, '{'>{};
     if (!no_delimiters_) out = detail::copy<Char>(open, out);
     int i = 0;
+    auto mapper = detail::range_mapper<buffered_context<Char>>();
     basic_string_view<Char> sep = detail::string_literal<Char, ',', ' '>{};
     for (auto&& value : map) {
       if (i > 0) out = detail::copy<Char>(sep, out);
       ctx.advance_to(out);
-      detail::for_each2(formatters_, value,
+      detail::for_each2(formatters_, mapper.map(value),
                         detail::format_tuple_element<FormatContext>{
                             0, ctx, detail::string_literal<Char, ':', ' '>{}});
       ++i;
@@ -597,7 +631,8 @@ struct formatter<
   formatter<string_type, Char> underlying_;
 
  public:
-  FMT_CONSTEXPR auto parse(parse_context<Char>& ctx) -> const Char* {
+  template <typename ParseContext>
+  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
     return underlying_.parse(ctx);
   }
 
@@ -638,22 +673,22 @@ struct formatter<join_view<It, Sentinel, Char>, Char> {
 #endif
   formatter<remove_cvref_t<value_type>, Char> value_formatter_;
 
-  using view = conditional_t<std::is_copy_constructible<It>::value,
-                             const join_view<It, Sentinel, Char>,
-                             join_view<It, Sentinel, Char>>;
+  using view_ref = conditional_t<std::is_copy_constructible<It>::value,
+                                 const join_view<It, Sentinel, Char>&,
+                                 join_view<It, Sentinel, Char>&&>;
 
  public:
   using nonlocking = void;
 
-  FMT_CONSTEXPR auto parse(parse_context<Char>& ctx) -> const Char* {
+  template <typename ParseContext>
+  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> const Char* {
     return value_formatter_.parse(ctx);
   }
 
   template <typename FormatContext>
-  auto format(view& value, FormatContext& ctx) const -> decltype(ctx.out()) {
-    using iter =
-        conditional_t<std::is_copy_constructible<view>::value, It, It&>;
-    iter it = value.begin;
+  auto format(view_ref& value, FormatContext& ctx) const
+      -> decltype(ctx.out()) {
+    auto it = std::forward<view_ref>(value).begin;
     auto out = ctx.out();
     if (it == value.end) return out;
     out = value_formatter_.format(*it, ctx);
@@ -668,11 +703,39 @@ struct formatter<join_view<It, Sentinel, Char>, Char> {
   }
 };
 
-template <typename Char, typename Tuple> struct tuple_join_view : detail::view {
-  const Tuple& tuple;
+/// Returns a view that formats the iterator range `[begin, end)` with elements
+/// separated by `sep`.
+template <typename It, typename Sentinel>
+auto join(It begin, Sentinel end, string_view sep) -> join_view<It, Sentinel> {
+  return {std::move(begin), end, sep};
+}
+
+/**
+ * Returns a view that formats `range` with elements separated by `sep`.
+ *
+ * **Example**:
+ *
+ *     auto v = std::vector<int>{1, 2, 3};
+ *     fmt::print("{}", fmt::join(v, ", "));
+ *     // Output: 1, 2, 3
+ *
+ * `fmt::join` applies passed format specifiers to the range elements:
+ *
+ *     fmt::print("{:02}", fmt::join(v, ", "));
+ *     // Output: 01, 02, 03
+ */
+template <typename Range>
+auto join(Range&& r, string_view sep)
+    -> join_view<decltype(detail::range_begin(r)),
+                 decltype(detail::range_end(r))> {
+  return {detail::range_begin(r), detail::range_end(r), sep};
+}
+
+template <typename Char, typename... T> struct tuple_join_view : detail::view {
+  const std::tuple<T...>& tuple;
   basic_string_view<Char> sep;
 
-  tuple_join_view(const Tuple& t, basic_string_view<Char> s)
+  tuple_join_view(const std::tuple<T...>& t, basic_string_view<Char> s)
       : tuple(t), sep{s} {}
 };
 
@@ -683,36 +746,37 @@ template <typename Char, typename Tuple> struct tuple_join_view : detail::view {
 #  define FMT_TUPLE_JOIN_SPECIFIERS 0
 #endif
 
-template <typename Char, typename Tuple>
-struct formatter<tuple_join_view<Char, Tuple>, Char,
-                 enable_if_t<is_tuple_like<Tuple>::value>> {
-  FMT_CONSTEXPR auto parse(parse_context<Char>& ctx) -> const Char* {
-    return do_parse(ctx, std::tuple_size<Tuple>());
+template <typename Char, typename... T>
+struct formatter<tuple_join_view<Char, T...>, Char> {
+  template <typename ParseContext>
+  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
+    return do_parse(ctx, std::integral_constant<size_t, sizeof...(T)>());
   }
 
   template <typename FormatContext>
-  auto format(const tuple_join_view<Char, Tuple>& value,
+  auto format(const tuple_join_view<Char, T...>& value,
               FormatContext& ctx) const -> typename FormatContext::iterator {
-    return do_format(value, ctx, std::tuple_size<Tuple>());
+    return do_format(value, ctx,
+                     std::integral_constant<size_t, sizeof...(T)>());
   }
 
  private:
-  decltype(detail::tuple::get_formatters<Tuple, Char>(
-      detail::tuple_index_sequence<Tuple>())) formatters_;
+  std::tuple<formatter<typename std::decay<T>::type, Char>...> formatters_;
 
-  FMT_CONSTEXPR auto do_parse(parse_context<Char>& ctx,
+  template <typename ParseContext>
+  FMT_CONSTEXPR auto do_parse(ParseContext& ctx,
                               std::integral_constant<size_t, 0>)
-      -> const Char* {
+      -> decltype(ctx.begin()) {
     return ctx.begin();
   }
 
-  template <size_t N>
-  FMT_CONSTEXPR auto do_parse(parse_context<Char>& ctx,
+  template <typename ParseContext, size_t N>
+  FMT_CONSTEXPR auto do_parse(ParseContext& ctx,
                               std::integral_constant<size_t, N>)
-      -> const Char* {
+      -> decltype(ctx.begin()) {
     auto end = ctx.begin();
 #if FMT_TUPLE_JOIN_SPECIFIERS
-    end = std::get<std::tuple_size<Tuple>::value - N>(formatters_).parse(ctx);
+    end = std::get<sizeof...(T) - N>(formatters_).parse(ctx);
     if (N > 1) {
       auto end1 = do_parse(ctx, std::integral_constant<size_t, N - 1>());
       if (end != end1)
@@ -723,20 +787,18 @@ struct formatter<tuple_join_view<Char, Tuple>, Char,
   }
 
   template <typename FormatContext>
-  auto do_format(const tuple_join_view<Char, Tuple>&, FormatContext& ctx,
+  auto do_format(const tuple_join_view<Char, T...>&, FormatContext& ctx,
                  std::integral_constant<size_t, 0>) const ->
       typename FormatContext::iterator {
     return ctx.out();
   }
 
   template <typename FormatContext, size_t N>
-  auto do_format(const tuple_join_view<Char, Tuple>& value, FormatContext& ctx,
+  auto do_format(const tuple_join_view<Char, T...>& value, FormatContext& ctx,
                  std::integral_constant<size_t, N>) const ->
       typename FormatContext::iterator {
-    using std::get;
-    auto out =
-        std::get<std::tuple_size<Tuple>::value - N>(formatters_)
-            .format(get<std::tuple_size<Tuple>::value - N>(value.tuple), ctx);
+    auto out = std::get<sizeof...(T) - N>(formatters_)
+                   .format(std::get<sizeof...(T) - N>(value.tuple), ctx);
     if (N <= 1) return out;
     out = detail::copy<Char>(value.sep, out);
     ctx.advance_to(out);
@@ -784,34 +846,6 @@ struct formatter<
 
 FMT_BEGIN_EXPORT
 
-/// Returns a view that formats the iterator range `[begin, end)` with elements
-/// separated by `sep`.
-template <typename It, typename Sentinel>
-auto join(It begin, Sentinel end, string_view sep) -> join_view<It, Sentinel> {
-  return {std::move(begin), end, sep};
-}
-
-/**
- * Returns a view that formats `range` with elements separated by `sep`.
- *
- * **Example**:
- *
- *     auto v = std::vector<int>{1, 2, 3};
- *     fmt::print("{}", fmt::join(v, ", "));
- *     // Output: 1, 2, 3
- *
- * `fmt::join` applies passed format specifiers to the range elements:
- *
- *     fmt::print("{:02}", fmt::join(v, ", "));
- *     // Output: 01, 02, 03
- */
-template <typename Range, FMT_ENABLE_IF(!is_tuple_like<Range>::value)>
-auto join(Range&& r, string_view sep)
-    -> join_view<decltype(detail::range_begin(r)),
-                 decltype(detail::range_end(r))> {
-  return {detail::range_begin(r), detail::range_end(r), sep};
-}
-
 /**
  * Returns an object that formats `std::tuple` with elements separated by `sep`.
  *
@@ -821,9 +855,9 @@ auto join(Range&& r, string_view sep)
  *     fmt::print("{}", fmt::join(t, ", "));
  *     // Output: 1, a
  */
-template <typename Tuple, FMT_ENABLE_IF(is_tuple_like<Tuple>::value)>
-FMT_CONSTEXPR auto join(const Tuple& tuple, string_view sep)
-    -> tuple_join_view<char, Tuple> {
+template <typename... T>
+FMT_CONSTEXPR auto join(const std::tuple<T...>& tuple, string_view sep)
+    -> tuple_join_view<char, T...> {
   return {tuple, sep};
 }
 
diff --git a/src/fmt/std.h b/src/fmt/std.h
index b00e402255..fb43940bc0 100644
--- a/src/fmt/std.h
+++ b/src/fmt/std.h
@@ -17,7 +17,6 @@
 #  include <complex>
 #  include <cstdlib>
 #  include <exception>
-#  include <functional>
 #  include <memory>
 #  include <thread>
 #  include <type_traits>
@@ -27,8 +26,7 @@
 
 // Check FMT_CPLUSPLUS to suppress a bogus warning in MSVC.
 #  if FMT_CPLUSPLUS >= 201703L
-#    if FMT_HAS_INCLUDE(<filesystem>) && \
-        (!defined(FMT_CPP_LIB_FILESYSTEM) || FMT_CPP_LIB_FILESYSTEM != 0)
+#    if FMT_HAS_INCLUDE(<filesystem>)
 #      include <filesystem>
 #    endif
 #    if FMT_HAS_INCLUDE(<variant>)
@@ -124,16 +122,14 @@ template <typename Char> struct formatter<std::filesystem::path, Char> {
  public:
   FMT_CONSTEXPR void set_debug_format(bool set = true) { debug_ = set; }
 
-  FMT_CONSTEXPR auto parse(parse_context<Char>& ctx) {
+  template <typename ParseContext> FMT_CONSTEXPR auto parse(ParseContext& ctx) {
     auto it = ctx.begin(), end = ctx.end();
     if (it == end) return it;
 
     it = detail::parse_align(it, end, specs_);
     if (it == end) return it;
 
-    Char c = *it;
-    if ((c >= '0' && c <= '9') || c == '{')
-      it = detail::parse_width(it, end, specs_, width_ref_, ctx);
+    it = detail::parse_dynamic_spec(it, end, specs_.width, width_ref_, ctx);
     if (it != end && *it == '?') {
       debug_ = true;
       ++it;
@@ -149,8 +145,8 @@ template <typename Char> struct formatter<std::filesystem::path, Char> {
         !path_type_ ? p.native()
                     : p.generic_string<std::filesystem::path::value_type>();
 
-    detail::handle_dynamic_spec(specs.dynamic_width(), specs.width, width_ref_,
-                                ctx);
+    detail::handle_dynamic_spec<detail::width_checker>(specs.width, width_ref_,
+                                                       ctx);
     if (!debug_) {
       auto s = detail::get_path_string<Char>(p, path_string);
       return detail::write(ctx.out(), basic_string_view<Char>(s), specs);
@@ -237,7 +233,7 @@ struct formatter<std::optional<T>, Char,
   FMT_CONSTEXPR static void maybe_set_debug_format(U&, ...) {}
 
  public:
-  FMT_CONSTEXPR auto parse(parse_context<Char>& ctx) {
+  template <typename ParseContext> FMT_CONSTEXPR auto parse(ParseContext& ctx) {
     maybe_set_debug_format(underlying_, true);
     return underlying_.parse(ctx);
   }
@@ -281,10 +277,10 @@ FMT_BEGIN_NAMESPACE
 FMT_EXPORT
 template <typename T, typename E, typename Char>
 struct formatter<std::expected<T, E>, Char,
-                 std::enable_if_t<(std::is_void<T>::value ||
-                                   is_formattable<T, Char>::value) &&
+                 std::enable_if_t<is_formattable<T, Char>::value &&
                                   is_formattable<E, Char>::value>> {
-  FMT_CONSTEXPR auto parse(parse_context<Char>& ctx) -> const Char* {
+  template <typename ParseContext>
+  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
     return ctx.begin();
   }
 
@@ -295,8 +291,7 @@ struct formatter<std::expected<T, E>, Char,
 
     if (value.has_value()) {
       out = detail::write<Char>(out, "expected(");
-      if constexpr (!std::is_void<T>::value)
-        out = detail::write_escaped_alternative<Char>(out, *value);
+      out = detail::write_escaped_alternative<Char>(out, *value);
     } else {
       out = detail::write<Char>(out, "unexpected(");
       out = detail::write_escaped_alternative<Char>(out, value.error());
@@ -312,7 +307,9 @@ FMT_END_NAMESPACE
 FMT_BEGIN_NAMESPACE
 FMT_EXPORT
 template <> struct formatter<std::source_location> {
-  FMT_CONSTEXPR auto parse(parse_context<>& ctx) { return ctx.begin(); }
+  template <typename ParseContext> FMT_CONSTEXPR auto parse(ParseContext& ctx) {
+    return ctx.begin();
+  }
 
   template <typename FormatContext>
   auto format(const std::source_location& loc, FormatContext& ctx) const
@@ -368,7 +365,8 @@ template <typename T, typename C> struct is_variant_formattable {
 
 FMT_EXPORT
 template <typename Char> struct formatter<std::monostate, Char> {
-  FMT_CONSTEXPR auto parse(parse_context<Char>& ctx) -> const Char* {
+  template <typename ParseContext>
+  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
     return ctx.begin();
   }
 
@@ -385,7 +383,8 @@ struct formatter<
     Variant, Char,
     std::enable_if_t<std::conjunction_v<
         is_variant_like<Variant>, is_variant_formattable<Variant, Char>>>> {
-  FMT_CONSTEXPR auto parse(parse_context<Char>& ctx) -> const Char* {
+  template <typename ParseContext>
+  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
     return ctx.begin();
   }
 
@@ -414,37 +413,20 @@ FMT_END_NAMESPACE
 
 FMT_BEGIN_NAMESPACE
 FMT_EXPORT
-template <> struct formatter<std::error_code> {
- private:
-  format_specs specs_;
-  detail::arg_ref<char> width_ref_;
-
- public:
-  FMT_CONSTEXPR auto parse(parse_context<>& ctx) -> const char* {
-    auto it = ctx.begin(), end = ctx.end();
-    if (it == end) return it;
-
-    it = detail::parse_align(it, end, specs_);
-    if (it == end) return it;
-
-    char c = *it;
-    if ((c >= '0' && c <= '9') || c == '{')
-      it = detail::parse_width(it, end, specs_, width_ref_, ctx);
-    return it;
+template <typename Char> struct formatter<std::error_code, Char> {
+  template <typename ParseContext>
+  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
+    return ctx.begin();
   }
 
   template <typename FormatContext>
-  FMT_CONSTEXPR20 auto format(const std::error_code& ec,
-                              FormatContext& ctx) const -> decltype(ctx.out()) {
-    auto specs = specs_;
-    detail::handle_dynamic_spec(specs.dynamic_width(), specs.width, width_ref_,
-                                ctx);
-    memory_buffer buf;
-    buf.append(string_view(ec.category().name()));
-    buf.push_back(':');
-    detail::write<char>(appender(buf), ec.value());
-    return detail::write<char>(ctx.out(), string_view(buf.data(), buf.size()),
-                               specs);
+  FMT_CONSTEXPR auto format(const std::error_code& ec, FormatContext& ctx) const
+      -> decltype(ctx.out()) {
+    auto out = ctx.out();
+    out = detail::write_bytes<Char>(out, ec.category().name(), format_specs());
+    out = detail::write<Char>(out, Char(':'));
+    out = detail::write<Char>(out, ec.value());
+    return out;
   }
 };
 
@@ -524,7 +506,8 @@ template <typename Char>
 struct formatter<std::type_info, Char  // DEPRECATED! Mixing code unit types.
                  > {
  public:
-  FMT_CONSTEXPR auto parse(parse_context<Char>& ctx) -> const Char* {
+  FMT_CONSTEXPR auto parse(basic_format_parse_context<Char>& ctx)
+      -> decltype(ctx.begin()) {
     return ctx.begin();
   }
 
@@ -545,7 +528,8 @@ struct formatter<
   bool with_typename_ = false;
 
  public:
-  FMT_CONSTEXPR auto parse(parse_context<Char>& ctx) -> const Char* {
+  FMT_CONSTEXPR auto parse(basic_format_parse_context<Char>& ctx)
+      -> decltype(ctx.begin()) {
     auto it = ctx.begin();
     auto end = ctx.end();
     if (it == end || *it == '}') return it;
@@ -659,7 +643,7 @@ template <typename T, typename Char> struct formatter<std::complex<T>, Char> {
     if (c.real() != 0) {
       *out++ = Char('(');
       out = detail::write<Char>(out, c.real(), specs, ctx.locale());
-      specs.set_sign(sign::plus);
+      specs.sign = sign::plus;
       out = detail::write<Char>(out, c.imag(), specs, ctx.locale());
       if (!detail::isfinite(c.imag())) *out++ = Char(' ');
       *out++ = Char('i');
@@ -673,7 +657,8 @@ template <typename T, typename Char> struct formatter<std::complex<T>, Char> {
   }
 
  public:
-  FMT_CONSTEXPR auto parse(parse_context<Char>& ctx) -> const Char* {
+  FMT_CONSTEXPR auto parse(basic_format_parse_context<Char>& ctx)
+      -> decltype(ctx.begin()) {
     if (ctx.begin() == ctx.end() || *ctx.begin() == '}') return ctx.begin();
     return parse_format_specs(ctx.begin(), ctx.end(), specs_, ctx,
                               detail::type_constant<T, Char>::value);
@@ -683,11 +668,12 @@ template <typename T, typename Char> struct formatter<std::complex<T>, Char> {
   auto format(const std::complex<T>& c, FormatContext& ctx) const
       -> decltype(ctx.out()) {
     auto specs = specs_;
-    if (specs.dynamic()) {
-      detail::handle_dynamic_spec(specs.dynamic_width(), specs.width,
-                                  specs.width_ref, ctx);
-      detail::handle_dynamic_spec(specs.dynamic_precision(), specs.precision,
-                                  specs.precision_ref, ctx);
+    if (specs.width_ref.kind != detail::arg_id_kind::none ||
+        specs.precision_ref.kind != detail::arg_id_kind::none) {
+      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);
     }
 
     if (specs.width == 0) return do_format(c, specs, ctx, ctx.out());
@@ -695,14 +681,12 @@ template <typename T, typename Char> struct formatter<std::complex<T>, Char> {
 
     auto outer_specs = format_specs();
     outer_specs.width = specs.width;
-    auto fill = specs.template fill<Char>();
-    if (fill)
-      outer_specs.set_fill(basic_string_view<Char>(fill, specs.fill_size()));
-    outer_specs.set_align(specs.align());
+    outer_specs.fill = specs.fill;
+    outer_specs.align = specs.align;
 
     specs.width = 0;
-    specs.set_fill({});
-    specs.set_align(align::none);
+    specs.fill = {};
+    specs.align = align::none;
 
     do_format(c, specs, ctx, basic_appender<Char>(buf));
     return detail::write<Char>(ctx.out(),
@@ -711,17 +695,5 @@ template <typename T, typename Char> struct formatter<std::complex<T>, Char> {
   }
 };
 
-FMT_EXPORT
-template <typename T, typename Char>
-struct formatter<std::reference_wrapper<T>, Char,
-                 enable_if_t<is_formattable<remove_cvref_t<T>, Char>::value>>
-    : formatter<remove_cvref_t<T>, Char> {
-  template <typename FormatContext>
-  auto format(std::reference_wrapper<T> ref, FormatContext& ctx) const
-      -> decltype(ctx.out()) {
-    return formatter<remove_cvref_t<T>, Char>::format(ref.get(), ctx);
-  }
-};
-
 FMT_END_NAMESPACE
 #endif  // FMT_STD_H_
diff --git a/src/fmt/xchar.h b/src/fmt/xchar.h
index 4cbda54211..b1f39ed222 100644
--- a/src/fmt/xchar.h
+++ b/src/fmt/xchar.h
@@ -10,12 +10,11 @@
 
 #include "color.h"
 #include "format.h"
-#include "ostream.h"
 #include "ranges.h"
 
 #ifndef FMT_MODULE
 #  include <cwchar>
-#  if FMT_USE_LOCALE
+#  if !defined(FMT_STATIC_THOUSANDS_SEPARATOR)
 #    include <locale>
 #  endif
 #endif
@@ -35,8 +34,7 @@ struct format_string_char<
 };
 
 template <typename S>
-struct format_string_char<
-    S, enable_if_t<std::is_base_of<detail::compile_string, S>::value>> {
+struct format_string_char<S, enable_if_t<is_compile_string<S>::value>> {
   using type = typename S::char_type;
 };
 
@@ -45,7 +43,7 @@ using format_string_char_t = typename format_string_char<S>::type;
 
 inline auto write_loc(basic_appender<wchar_t> out, loc_value value,
                       const format_specs& specs, locale_ref loc) -> bool {
-#if FMT_USE_LOCALE
+#ifndef FMT_STATIC_THOUSANDS_SEPARATOR
   auto& numpunct =
       std::use_facet<std::numpunct<wchar_t>>(loc.get<std::locale>());
   auto separator = std::wstring();
@@ -60,64 +58,30 @@ inline auto write_loc(basic_appender<wchar_t> out, loc_value value,
 FMT_BEGIN_EXPORT
 
 using wstring_view = basic_string_view<wchar_t>;
-using wformat_parse_context = parse_context<wchar_t>;
+using wformat_parse_context = basic_format_parse_context<wchar_t>;
 using wformat_context = buffered_context<wchar_t>;
 using wformat_args = basic_format_args<wformat_context>;
 using wmemory_buffer = basic_memory_buffer<wchar_t>;
 
-template <typename Char, typename... T> struct basic_fstring {
- private:
-  basic_string_view<Char> str_;
-
-  static constexpr int num_static_named_args =
-      detail::count_static_named_args<T...>();
-
-  using checker = detail::format_string_checker<
-      Char, static_cast<int>(sizeof...(T)), num_static_named_args,
-      num_static_named_args != detail::count_named_args<T...>()>;
-
-  using arg_pack = detail::arg_pack<T...>;
-
- public:
-  using t = basic_fstring;
-
-  template <typename S,
-            FMT_ENABLE_IF(
-                std::is_convertible<const S&, basic_string_view<Char>>::value)>
-  FMT_CONSTEVAL FMT_ALWAYS_INLINE basic_fstring(const S& s) : str_(s) {
-    if (FMT_USE_CONSTEVAL)
-      detail::parse_format_string<Char>(s, checker(s, arg_pack()));
-  }
-  template <typename S,
-            FMT_ENABLE_IF(std::is_base_of<detail::compile_string, S>::value&&
-                              std::is_same<typename S::char_type, Char>::value)>
-  FMT_ALWAYS_INLINE basic_fstring(const S&) : str_(S()) {
-    FMT_CONSTEXPR auto sv = basic_string_view<Char>(S());
-    FMT_CONSTEXPR int ignore =
-        (parse_format_string(sv, checker(sv, arg_pack())), 0);
-    detail::ignore_unused(ignore);
-  }
-  basic_fstring(runtime_format_string<Char> fmt) : str_(fmt.str) {}
-
-  operator basic_string_view<Char>() const { return str_; }
-  auto get() const -> basic_string_view<Char> { return str_; }
-};
-
-template <typename Char, typename... T>
-using basic_format_string = basic_fstring<Char, T...>;
-
-template <typename... T>
-using wformat_string = typename basic_format_string<wchar_t, T...>::t;
+#if FMT_GCC_VERSION && FMT_GCC_VERSION < 409
+// Workaround broken conversion on older gcc.
+template <typename... Args> using wformat_string = wstring_view;
+inline auto runtime(wstring_view s) -> wstring_view { return s; }
+#else
+template <typename... Args>
+using wformat_string = basic_format_string<wchar_t, type_identity_t<Args>...>;
 inline auto runtime(wstring_view s) -> runtime_format_string<wchar_t> {
   return {{s}};
 }
+#endif
 
 template <> struct is_char<wchar_t> : std::true_type {};
 template <> struct is_char<char16_t> : std::true_type {};
 template <> struct is_char<char32_t> : std::true_type {};
 
 #ifdef __cpp_char8_t
-template <> struct is_char<char8_t> : bool_constant<detail::is_utf8_enabled> {};
+template <>
+struct is_char<char8_t> : bool_constant<detail::is_utf8_enabled()> {};
 #endif
 
 template <typename... T>
@@ -126,13 +90,14 @@ constexpr auto make_wformat_args(T&... args)
   return fmt::make_format_args<wformat_context>(args...);
 }
 
-#if !FMT_USE_NONTYPE_TEMPLATE_ARGS
 inline namespace literals {
-inline auto operator""_a(const wchar_t* s, size_t) -> detail::udl_arg<wchar_t> {
+#if FMT_USE_USER_DEFINED_LITERALS && !FMT_USE_NONTYPE_TEMPLATE_ARGS
+constexpr auto operator""_a(const wchar_t* s, size_t)
+    -> detail::udl_arg<wchar_t> {
   return {s};
 }
-}  // namespace literals
 #endif
+}  // namespace literals
 
 template <typename It, typename Sentinel>
 auto join(It begin, Sentinel end, wstring_view sep)
@@ -140,9 +105,9 @@ auto join(It begin, Sentinel end, wstring_view sep)
   return {begin, end, sep};
 }
 
-template <typename Range, FMT_ENABLE_IF(!is_tuple_like<Range>::value)>
+template <typename Range>
 auto join(Range&& range, wstring_view sep)
-    -> join_view<decltype(std::begin(range)), decltype(std::end(range)),
+    -> join_view<detail::iterator_t<Range>, detail::sentinel_t<Range>,
                  wchar_t> {
   return join(std::begin(range), std::end(range), sep);
 }
@@ -153,19 +118,19 @@ auto join(std::initializer_list<T> list, wstring_view sep)
   return join(std::begin(list), std::end(list), sep);
 }
 
-template <typename Tuple, FMT_ENABLE_IF(is_tuple_like<Tuple>::value)>
-auto join(const Tuple& tuple, basic_string_view<wchar_t> sep)
-    -> tuple_join_view<wchar_t, Tuple> {
+template <typename... T>
+auto join(const std::tuple<T...>& tuple, basic_string_view<wchar_t> sep)
+    -> tuple_join_view<wchar_t, T...> {
   return {tuple, sep};
 }
 
 template <typename Char, FMT_ENABLE_IF(!std::is_same<Char, char>::value)>
-auto vformat(basic_string_view<Char> fmt,
+auto vformat(basic_string_view<Char> format_str,
              typename detail::vformat_args<Char>::type args)
     -> std::basic_string<Char> {
   auto buf = basic_memory_buffer<Char>();
-  detail::vformat_to(buf, fmt, args);
-  return {buf.data(), buf.size()};
+  detail::vformat_to(buf, format_str, args);
+  return to_string(buf);
 }
 
 template <typename... T>
@@ -186,39 +151,40 @@ template <typename S, typename... T,
           typename Char = detail::format_string_char_t<S>,
           FMT_ENABLE_IF(!std::is_same<Char, char>::value &&
                         !std::is_same<Char, wchar_t>::value)>
-auto format(const S& fmt, T&&... args) -> std::basic_string<Char> {
-  return vformat(detail::to_string_view(fmt),
+auto format(const S& format_str, T&&... args) -> std::basic_string<Char> {
+  return vformat(detail::to_string_view(format_str),
                  fmt::make_format_args<buffered_context<Char>>(args...));
 }
 
-template <typename S, typename Char = detail::format_string_char_t<S>,
-          FMT_ENABLE_IF(detail::is_exotic_char<Char>::value)>
-inline auto vformat(detail::locale_ref loc, const S& fmt,
+template <typename Locale, typename S,
+          typename Char = detail::format_string_char_t<S>,
+          FMT_ENABLE_IF(detail::is_locale<Locale>::value&&
+                            detail::is_exotic_char<Char>::value)>
+inline auto vformat(const Locale& loc, const S& format_str,
                     typename detail::vformat_args<Char>::type args)
     -> std::basic_string<Char> {
-  auto buf = basic_memory_buffer<Char>();
-  detail::vformat_to(buf, detail::to_string_view(fmt), args,
-                     detail::locale_ref(loc));
-  return {buf.data(), buf.size()};
+  return detail::vformat(loc, detail::to_string_view(format_str), args);
 }
 
-template <typename S, typename... T,
+template <typename Locale, typename S, typename... T,
           typename Char = detail::format_string_char_t<S>,
-          FMT_ENABLE_IF(detail::is_exotic_char<Char>::value)>
-inline auto format(detail::locale_ref loc, const S& fmt, T&&... args)
+          FMT_ENABLE_IF(detail::is_locale<Locale>::value&&
+                            detail::is_exotic_char<Char>::value)>
+inline auto format(const Locale& loc, const S& format_str, T&&... args)
     -> std::basic_string<Char> {
-  return vformat(loc, detail::to_string_view(fmt),
-                 fmt::make_format_args<buffered_context<Char>>(args...));
+  return detail::vformat(
+      loc, detail::to_string_view(format_str),
+      fmt::make_format_args<buffered_context<Char>>(args...));
 }
 
 template <typename OutputIt, typename S,
           typename Char = detail::format_string_char_t<S>,
           FMT_ENABLE_IF(detail::is_output_iterator<OutputIt, Char>::value&&
                             detail::is_exotic_char<Char>::value)>
-auto vformat_to(OutputIt out, const S& fmt,
+auto vformat_to(OutputIt out, const S& format_str,
                 typename detail::vformat_args<Char>::type args) -> OutputIt {
   auto&& buf = detail::get_buffer<Char>(out);
-  detail::vformat_to(buf, detail::to_string_view(fmt), args);
+  detail::vformat_to(buf, detail::to_string_view(format_str), args);
   return detail::get_iterator(buf, out);
 }
 
@@ -232,38 +198,42 @@ inline auto format_to(OutputIt out, const S& fmt, T&&... args) -> OutputIt {
                     fmt::make_format_args<buffered_context<Char>>(args...));
 }
 
-template <typename S, typename OutputIt, typename... Args,
+template <typename Locale, typename S, typename OutputIt, typename... Args,
           typename Char = detail::format_string_char_t<S>,
           FMT_ENABLE_IF(detail::is_output_iterator<OutputIt, Char>::value&&
-                            detail::is_exotic_char<Char>::value)>
-inline auto vformat_to(OutputIt out, detail::locale_ref loc, const S& fmt,
+                            detail::is_locale<Locale>::value&&
+                                detail::is_exotic_char<Char>::value)>
+inline auto vformat_to(OutputIt out, const Locale& loc, const S& format_str,
                        typename detail::vformat_args<Char>::type args)
     -> OutputIt {
   auto&& buf = detail::get_buffer<Char>(out);
-  vformat_to(buf, detail::to_string_view(fmt), args, detail::locale_ref(loc));
+  vformat_to(buf, detail::to_string_view(format_str), args,
+             detail::locale_ref(loc));
   return detail::get_iterator(buf, out);
 }
 
-template <typename OutputIt, typename S, typename... T,
+template <typename OutputIt, typename Locale, typename S, typename... T,
           typename Char = detail::format_string_char_t<S>,
           bool enable = detail::is_output_iterator<OutputIt, Char>::value &&
+                        detail::is_locale<Locale>::value &&
                         detail::is_exotic_char<Char>::value>
-inline auto format_to(OutputIt out, detail::locale_ref loc, const S& fmt,
+inline auto format_to(OutputIt out, const Locale& loc, const S& format_str,
                       T&&... args) ->
     typename std::enable_if<enable, OutputIt>::type {
-  return vformat_to(out, loc, detail::to_string_view(fmt),
+  return vformat_to(out, loc, detail::to_string_view(format_str),
                     fmt::make_format_args<buffered_context<Char>>(args...));
 }
 
 template <typename OutputIt, typename Char, typename... Args,
           FMT_ENABLE_IF(detail::is_output_iterator<OutputIt, Char>::value&&
                             detail::is_exotic_char<Char>::value)>
-inline auto vformat_to_n(OutputIt out, size_t n, basic_string_view<Char> fmt,
+inline auto vformat_to_n(OutputIt out, size_t n,
+                         basic_string_view<Char> format_str,
                          typename detail::vformat_args<Char>::type args)
     -> format_to_n_result<OutputIt> {
   using traits = detail::fixed_buffer_traits;
   auto buf = detail::iterator_buffer<OutputIt, Char, traits>(out, n);
-  detail::vformat_to(buf, fmt, args);
+  detail::vformat_to(buf, format_str, args);
   return {buf.out(), buf.count()};
 }
 
@@ -321,7 +291,7 @@ inline auto vformat(const text_style& ts, wstring_view fmt, wformat_args args)
     -> std::wstring {
   auto buf = wmemory_buffer();
   detail::vformat_to(buf, ts, fmt, args);
-  return {buf.data(), buf.size()};
+  return fmt::to_string(buf);
 }
 
 template <typename... T>
@@ -342,22 +312,6 @@ FMT_DEPRECATED void print(const text_style& ts, wformat_string<T...> fmt,
   return print(stdout, ts, fmt, args...);
 }
 
-inline void vprint(std::wostream& os, wstring_view fmt, wformat_args args) {
-  auto buffer = basic_memory_buffer<wchar_t>();
-  detail::vformat_to(buffer, fmt, args);
-  detail::write_buffer(os, buffer);
-}
-
-template <typename... T>
-void print(std::wostream& os, wformat_string<T...> fmt, T&&... args) {
-  vprint(os, fmt, fmt::make_format_args<buffered_context<wchar_t>>(args...));
-}
-
-template <typename... T>
-void println(std::wostream& os, wformat_string<T...> fmt, T&&... args) {
-  print(os, L"{}\n", fmt::format(fmt, std::forward<T>(args)...));
-}
-
 /// Converts `value` to `std::wstring` using the default format for type `T`.
 template <typename T> inline auto to_wstring(const T& value) -> std::wstring {
   return format(FMT_STRING(L"{}"), value);
diff --git a/src/fmtlib_format.cpp b/src/fmtlib_format.cpp
index 966b6dce84..fd51cb6468 100644
--- a/src/fmtlib_format.cpp
+++ b/src/fmtlib_format.cpp
@@ -16,8 +16,7 @@ template FMT_API auto dragonbox::to_decimal(float x) noexcept
 template FMT_API auto dragonbox::to_decimal(double x) noexcept
     -> dragonbox::decimal_fp<double>;
 
-#if FMT_USE_LOCALE
-// DEPRECATED! locale_ref in the detail namespace
+#ifndef FMT_STATIC_THOUSANDS_SEPARATOR
 template FMT_API locale_ref::locale_ref(const std::locale& loc);
 template FMT_API auto locale_ref::get<std::locale>() const -> std::locale;
 #endif
@@ -28,10 +27,8 @@ template FMT_API auto thousands_sep_impl(locale_ref)
     -> thousands_sep_result<char>;
 template FMT_API auto decimal_point_impl(locale_ref) -> char;
 
-// DEPRECATED!
 template FMT_API void buffer<char>::append(const char*, const char*);
 
-// DEPRECATED!
 template FMT_API void vformat_to(buffer<char>&, string_view,
                                  typename vformat_args<>::type, locale_ref);
 
diff --git a/src/fmtlib_os.cpp b/src/fmtlib_os.cpp
index 2bb9e94551..5f8c8bc981 100644
--- a/src/fmtlib_os.cpp
+++ b/src/fmtlib_os.cpp
@@ -161,7 +161,7 @@ void detail::format_windows_error(detail::buffer<char>& out, int error_code,
 }
 
 void report_windows_error(int error_code, const char* message) noexcept {
-  do_report_error(detail::format_windows_error, error_code, message);
+  report_error(detail::format_windows_error, error_code, message);
 }
 #endif  // _WIN32
 
@@ -375,25 +375,30 @@ long getpagesize() {
 }
 #  endif
 
-void ostream::grow(buffer<char>& buf, size_t) {
-  if (buf.size() == buf.capacity()) static_cast<ostream&>(buf).flush();
+namespace detail {
+
+void file_buffer::grow(buffer<char>& buf, size_t) {
+  if (buf.size() == buf.capacity()) static_cast<file_buffer&>(buf).flush();
 }
 
-ostream::ostream(cstring_view path, const detail::ostream_params& params)
+file_buffer::file_buffer(cstring_view path, const ostream_params& params)
     : buffer<char>(grow), file_(path, params.oflag) {
   set(new char[params.buffer_size], params.buffer_size);
 }
 
-ostream::ostream(ostream&& other) noexcept
+file_buffer::file_buffer(file_buffer&& other) noexcept
     : buffer<char>(grow, other.data(), other.size(), other.capacity()),
       file_(std::move(other.file_)) {
   other.clear();
   other.set(nullptr, 0);
 }
 
-ostream::~ostream() {
+file_buffer::~file_buffer() {
   flush();
   delete[] data();
 }
+}  // namespace detail
+
+ostream::~ostream() = default;
 #endif  // FMT_USE_FCNTL
 FMT_END_NAMESPACE

From 1aee093bfd94739f09ead71262972c4bc0410e3f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 23 Jan 2025 00:19:06 -0500
Subject: [PATCH 485/488] revert workaround for compiling with C++20 and later

---
 src/fmt/base.h | 5 +----
 1 file changed, 1 insertion(+), 4 deletions(-)

diff --git a/src/fmt/base.h b/src/fmt/base.h
index 9584029d59..a8da763f39 100644
--- a/src/fmt/base.h
+++ b/src/fmt/base.h
@@ -111,10 +111,7 @@
 #endif
 
 // Detect consteval, C++20 constexpr extensions and std::is_constant_evaluated.
-// LAMMPS customization. Using consteval is not compatible with how we use libfmt
-#if 1
-#  define FMT_USE_CONSTEVAL 0
-#elif !defined(__cpp_lib_is_constant_evaluated)
+#if !defined(__cpp_lib_is_constant_evaluated)
 #  define FMT_USE_CONSTEVAL 0
 #elif FMT_CPLUSPLUS < 201709L
 #  define FMT_USE_CONSTEVAL 0

From 5959a01abd83da08f3828b9412b0d4df66316388 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 23 Jan 2025 03:41:29 -0500
Subject: [PATCH 486/488] Revert "import libfmt 11.0.1"

This reverts commit fbc6ba4ef4ea1221db2e3d1f628c0791ee716866.
---
 src/fmt/args.h       |  113 +-
 src/fmt/base.h       | 3088 ------------------------------------------
 src/fmt/chrono.h     |  476 ++-----
 src/fmt/color.h      |  191 +--
 src/fmt/compile.h    |  113 +-
 src/fmt/core.h       | 2966 +++++++++++++++++++++++++++++++++++++++-
 src/fmt/format-inl.h |  291 +---
 src/fmt/format.h     | 1275 +++++++++--------
 src/fmt/os.h         |  168 ++-
 src/fmt/ostream.h    |   84 +-
 src/fmt/printf.h     |  239 ++--
 src/fmt/ranges.h     |  490 +++----
 src/fmt/std.h        |  398 ++----
 src/fmt/xchar.h      |  148 +-
 src/fmtlib_os.cpp    |   90 +-
 15 files changed, 4733 insertions(+), 5397 deletions(-)
 delete mode 100644 src/fmt/base.h

diff --git a/src/fmt/args.h b/src/fmt/args.h
index 31a60e8faf..b77a2d0661 100644
--- a/src/fmt/args.h
+++ b/src/fmt/args.h
@@ -8,11 +8,9 @@
 #ifndef FMT_ARGS_H_
 #define FMT_ARGS_H_
 
-#ifndef FMT_MODULE
-#  include <functional>  // std::reference_wrapper
-#  include <memory>      // std::unique_ptr
-#  include <vector>
-#endif
+#include <functional>  // std::reference_wrapper
+#include <memory>      // std::unique_ptr
+#include <vector>
 
 #include "format.h"  // std_string_view
 
@@ -30,18 +28,15 @@ auto unwrap(const std::reference_wrapper<T>& v) -> const T& {
   return static_cast<const T&>(v);
 }
 
-// node is defined outside dynamic_arg_list to workaround a C2504 bug in MSVC
-// 2022 (v17.10.0).
-//
-// Workaround for clang's -Wweak-vtables. Unlike for regular classes, for
-// templates it doesn't complain about inability to deduce single translation
-// unit for placing vtable. So node is made a fake template.
-template <typename = void> struct node {
-  virtual ~node() = default;
-  std::unique_ptr<node<>> next;
-};
-
 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
+  // unit for placing vtable. So storage_node_base is made a fake template.
+  template <typename = void> struct node {
+    virtual ~node() = default;
+    std::unique_ptr<node<>> next;
+  };
+
   template <typename T> struct typed_node : node<> {
     T value;
 
@@ -67,10 +62,14 @@ class dynamic_arg_list {
 }  // namespace detail
 
 /**
- * A dynamic list of formatting arguments with storage.
- *
- * It can be implicitly converted into `fmt::basic_format_args` for passing
- * into type-erased formatting functions such as `fmt::vformat`.
+  \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
+  into type-erased formatting functions such as `~fmt::vformat`.
+  \endrst
  */
 template <typename Context>
 class dynamic_format_arg_store
@@ -148,20 +147,22 @@ class dynamic_format_arg_store
   constexpr dynamic_format_arg_store() = default;
 
   /**
-   * 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 dynamically allocating memory if necessary.
-   *
-   * **Example**:
-   *
-   *     fmt::dynamic_format_arg_store<fmt::format_context> store;
-   *     store.push_back(42);
-   *     store.push_back("abc");
-   *     store.push_back(1.5f);
-   *     std::string result = fmt::vformat("{} and {} and {}", store);
-   */
+    \rst
+    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 dynamically allocating memory if necessary.
+
+    **Example**::
+
+      fmt::dynamic_format_arg_store<fmt::format_context> store;
+      store.push_back(42);
+      store.push_back("abc");
+      store.push_back(1.5f);
+      std::string result = fmt::vformat("{} and {} and {}", store);
+    \endrst
+  */
   template <typename T> void push_back(const T& arg) {
     if (detail::const_check(need_copy<T>::value))
       emplace_arg(dynamic_args_.push<stored_type<T>>(arg));
@@ -170,18 +171,20 @@ class dynamic_format_arg_store
   }
 
   /**
-   * Adds a reference to the argument into the dynamic store for later passing
-   * to a formatting function.
-   *
-   * **Example**:
-   *
-   *     fmt::dynamic_format_arg_store<fmt::format_context> store;
-   *     char band[] = "Rolling Stones";
-   *     store.push_back(std::cref(band));
-   *     band[9] = 'c'; // Changing str affects the output.
-   *     std::string result = fmt::vformat("{}", store);
-   *     // result == "Rolling Scones"
-   */
+    \rst
+    Adds a reference to the argument into the dynamic store for later passing to
+    a formatting function.
+
+    **Example**::
+
+      fmt::dynamic_format_arg_store<fmt::format_context> store;
+      char band[] = "Rolling Stones";
+      store.push_back(std::cref(band));
+      band[9] = 'c'; // Changing str affects the output.
+      std::string result = fmt::vformat("{}", store);
+      // result == "Rolling Scones"
+    \endrst
+  */
   template <typename T> void push_back(std::reference_wrapper<T> arg) {
     static_assert(
         need_copy<T>::value,
@@ -190,10 +193,10 @@ class dynamic_format_arg_store
   }
 
   /**
-   * 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. The name is always copied into the store.
-   */
+    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. The name is always copied into the store.
+  */
   template <typename T>
   void push_back(const detail::named_arg<char_type, T>& arg) {
     const char_type* arg_name =
@@ -206,15 +209,19 @@ class dynamic_format_arg_store
     }
   }
 
-  /// Erase all elements from the store.
+  /** Erase all elements from the store */
   void clear() {
     data_.clear();
     named_info_.clear();
     dynamic_args_ = detail::dynamic_arg_list();
   }
 
-  /// Reserves space to store at least `new_cap` arguments including
-  /// `new_cap_named` named arguments.
+  /**
+    \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");
diff --git a/src/fmt/base.h b/src/fmt/base.h
deleted file mode 100644
index a8da763f39..0000000000
--- a/src/fmt/base.h
+++ /dev/null
@@ -1,3088 +0,0 @@
-// Formatting library for C++ - the base API for char/UTF-8
-//
-// Copyright (c) 2012 - present, Victor Zverovich
-// All rights reserved.
-//
-// For the license information refer to format.h.
-
-#ifndef FMT_BASE_H_
-#define FMT_BASE_H_
-
-#if defined(FMT_IMPORT_STD) && !defined(FMT_MODULE)
-#  define FMT_MODULE
-#endif
-
-#ifndef FMT_MODULE
-#  include <limits.h>  // CHAR_BIT
-#  include <stdio.h>   // FILE
-#  include <string.h>  // strlen
-
-// <cstddef> is also included transitively from <type_traits>.
-#  include <cstddef>      // std::byte
-#  include <type_traits>  // std::enable_if
-#endif
-
-// The fmt library version in the form major * 10000 + minor * 100 + patch.
-#define FMT_VERSION 110002
-
-// Detect compiler versions.
-#if defined(__clang__) && !defined(__ibmxl__)
-#  define FMT_CLANG_VERSION (__clang_major__ * 100 + __clang_minor__)
-#else
-#  define FMT_CLANG_VERSION 0
-#endif
-#if defined(__GNUC__) && !defined(__clang__) && !defined(__INTEL_COMPILER)
-#  define FMT_GCC_VERSION (__GNUC__ * 100 + __GNUC_MINOR__)
-#else
-#  define FMT_GCC_VERSION 0
-#endif
-#if defined(__ICL)
-#  define FMT_ICC_VERSION __ICL
-#elif defined(__INTEL_COMPILER)
-#  define FMT_ICC_VERSION __INTEL_COMPILER
-#else
-#  define FMT_ICC_VERSION 0
-#endif
-#if defined(_MSC_VER)
-#  define FMT_MSC_VERSION _MSC_VER
-#else
-#  define FMT_MSC_VERSION 0
-#endif
-
-// Detect standard library versions.
-#ifdef _GLIBCXX_RELEASE
-#  define FMT_GLIBCXX_RELEASE _GLIBCXX_RELEASE
-#else
-#  define FMT_GLIBCXX_RELEASE 0
-#endif
-#ifdef _LIBCPP_VERSION
-#  define FMT_LIBCPP_VERSION _LIBCPP_VERSION
-#else
-#  define FMT_LIBCPP_VERSION 0
-#endif
-
-#ifdef _MSVC_LANG
-#  define FMT_CPLUSPLUS _MSVC_LANG
-#else
-#  define FMT_CPLUSPLUS __cplusplus
-#endif
-
-// Detect __has_*.
-#ifdef __has_feature
-#  define FMT_HAS_FEATURE(x) __has_feature(x)
-#else
-#  define FMT_HAS_FEATURE(x) 0
-#endif
-#ifdef __has_include
-#  define FMT_HAS_INCLUDE(x) __has_include(x)
-#else
-#  define FMT_HAS_INCLUDE(x) 0
-#endif
-#ifdef __has_cpp_attribute
-#  define FMT_HAS_CPP_ATTRIBUTE(x) __has_cpp_attribute(x)
-#else
-#  define FMT_HAS_CPP_ATTRIBUTE(x) 0
-#endif
-
-#define FMT_HAS_CPP14_ATTRIBUTE(attribute) \
-  (FMT_CPLUSPLUS >= 201402L && FMT_HAS_CPP_ATTRIBUTE(attribute))
-
-#define FMT_HAS_CPP17_ATTRIBUTE(attribute) \
-  (FMT_CPLUSPLUS >= 201703L && FMT_HAS_CPP_ATTRIBUTE(attribute))
-
-// Detect C++14 relaxed constexpr.
-#ifdef FMT_USE_CONSTEXPR
-// Use the provided definition.
-#elif FMT_GCC_VERSION >= 600 && FMT_CPLUSPLUS >= 201402L
-// GCC only allows throw in constexpr since version 6:
-// https://gcc.gnu.org/bugzilla/show_bug.cgi?id=67371.
-#  define FMT_USE_CONSTEXPR 1
-#elif FMT_ICC_VERSION
-#  define FMT_USE_CONSTEXPR 0  // https://github.com/fmtlib/fmt/issues/1628
-#elif FMT_HAS_FEATURE(cxx_relaxed_constexpr) || FMT_MSC_VERSION >= 1912
-#  define FMT_USE_CONSTEXPR 1
-#else
-#  define FMT_USE_CONSTEXPR 0
-#endif
-#if FMT_USE_CONSTEXPR
-#  define FMT_CONSTEXPR constexpr
-#else
-#  define FMT_CONSTEXPR
-#endif
-
-// Detect consteval, C++20 constexpr extensions and std::is_constant_evaluated.
-#if !defined(__cpp_lib_is_constant_evaluated)
-#  define FMT_USE_CONSTEVAL 0
-#elif FMT_CPLUSPLUS < 201709L
-#  define FMT_USE_CONSTEVAL 0
-#elif FMT_GLIBCXX_RELEASE && FMT_GLIBCXX_RELEASE < 10
-#  define FMT_USE_CONSTEVAL 0
-#elif FMT_LIBCPP_VERSION && FMT_LIBCPP_VERSION < 10000
-#  define FMT_USE_CONSTEVAL 0
-#elif defined(__apple_build_version__) && __apple_build_version__ < 14000029L
-#  define FMT_USE_CONSTEVAL 0  // consteval is broken in Apple clang < 14.
-#elif FMT_MSC_VERSION && FMT_MSC_VERSION < 1929
-#  define FMT_USE_CONSTEVAL 0  // consteval is broken in MSVC VS2019 < 16.10.
-#elif defined(__cpp_consteval)
-#  define FMT_USE_CONSTEVAL 1
-#elif FMT_GCC_VERSION >= 1002 || FMT_CLANG_VERSION >= 1101
-#  define FMT_USE_CONSTEVAL 1
-#else
-#  define FMT_USE_CONSTEVAL 0
-#endif
-#if FMT_USE_CONSTEVAL
-#  define FMT_CONSTEVAL consteval
-#  define FMT_CONSTEXPR20 constexpr
-#else
-#  define FMT_CONSTEVAL
-#  define FMT_CONSTEXPR20
-#endif
-
-#if defined(FMT_USE_NONTYPE_TEMPLATE_ARGS)
-// Use the provided definition.
-#elif defined(__NVCOMPILER)
-#  define FMT_USE_NONTYPE_TEMPLATE_ARGS 0
-#elif FMT_GCC_VERSION >= 903 && FMT_CPLUSPLUS >= 201709L
-#  define FMT_USE_NONTYPE_TEMPLATE_ARGS 1
-#elif defined(__cpp_nontype_template_args) && \
-    __cpp_nontype_template_args >= 201911L
-#  define FMT_USE_NONTYPE_TEMPLATE_ARGS 1
-#elif FMT_CLANG_VERSION >= 1200 && FMT_CPLUSPLUS >= 202002L
-#  define FMT_USE_NONTYPE_TEMPLATE_ARGS 1
-#else
-#  define FMT_USE_NONTYPE_TEMPLATE_ARGS 0
-#endif
-
-#ifdef FMT_USE_CONCEPTS
-// Use the provided definition.
-#elif defined(__cpp_concepts)
-#  define FMT_USE_CONCEPTS 1
-#else
-#  define FMT_USE_CONCEPTS 0
-#endif
-
-// Check if exceptions are disabled.
-#ifdef FMT_EXCEPTIONS
-// Use the provided definition.
-#elif defined(__GNUC__) && !defined(__EXCEPTIONS)
-#  define FMT_EXCEPTIONS 0
-#elif FMT_MSC_VERSION && !_HAS_EXCEPTIONS
-#  define FMT_EXCEPTIONS 0
-#else
-#  define FMT_EXCEPTIONS 1
-#endif
-#if FMT_EXCEPTIONS
-#  define FMT_TRY try
-#  define FMT_CATCH(x) catch (x)
-#else
-#  define FMT_TRY if (true)
-#  define FMT_CATCH(x) if (false)
-#endif
-
-#if FMT_HAS_CPP17_ATTRIBUTE(fallthrough)
-#  define FMT_FALLTHROUGH [[fallthrough]]
-#elif defined(__clang__)
-#  define FMT_FALLTHROUGH [[clang::fallthrough]]
-#elif FMT_GCC_VERSION >= 700 && \
-    (!defined(__EDG_VERSION__) || __EDG_VERSION__ >= 520)
-#  define FMT_FALLTHROUGH [[gnu::fallthrough]]
-#else
-#  define FMT_FALLTHROUGH
-#endif
-
-// Disable [[noreturn]] on MSVC/NVCC because of bogus unreachable code warnings.
-#if FMT_HAS_CPP_ATTRIBUTE(noreturn) && !FMT_MSC_VERSION && !defined(__NVCC__)
-#  define FMT_NORETURN [[noreturn]]
-#else
-#  define FMT_NORETURN
-#endif
-
-#ifndef FMT_NODISCARD
-#  if FMT_HAS_CPP17_ATTRIBUTE(nodiscard)
-#    define FMT_NODISCARD [[nodiscard]]
-#  else
-#    define FMT_NODISCARD
-#  endif
-#endif
-
-#ifdef FMT_DEPRECATED
-// Use the provided definition.
-#elif FMT_HAS_CPP14_ATTRIBUTE(deprecated)
-#  define FMT_DEPRECATED [[deprecated]]
-#else
-#  define FMT_DEPRECATED /* deprecated */
-#endif
-
-#ifdef FMT_INLINE
-// Use the provided definition.
-#elif FMT_GCC_VERSION || FMT_CLANG_VERSION
-#  define FMT_ALWAYS_INLINE inline __attribute__((always_inline))
-#else
-#  define FMT_ALWAYS_INLINE inline
-#endif
-// A version of FMT_INLINE to prevent code bloat in debug mode.
-#ifdef NDEBUG
-#  define FMT_INLINE FMT_ALWAYS_INLINE
-#else
-#  define FMT_INLINE inline
-#endif
-
-#if FMT_GCC_VERSION || FMT_CLANG_VERSION
-#  define FMT_VISIBILITY(value) __attribute__((visibility(value)))
-#else
-#  define FMT_VISIBILITY(value)
-#endif
-
-#ifndef FMT_GCC_PRAGMA
-// Workaround a _Pragma bug https://gcc.gnu.org/bugzilla/show_bug.cgi?id=59884
-// and an nvhpc warning: https://github.com/fmtlib/fmt/pull/2582.
-#  if FMT_GCC_VERSION >= 504 && !defined(__NVCOMPILER)
-#    define FMT_GCC_PRAGMA(arg) _Pragma(arg)
-#  else
-#    define FMT_GCC_PRAGMA(arg)
-#  endif
-#endif
-
-// GCC < 5 requires this-> in decltype.
-#if FMT_GCC_VERSION && FMT_GCC_VERSION < 500
-#  define FMT_DECLTYPE_THIS this->
-#else
-#  define FMT_DECLTYPE_THIS
-#endif
-
-#if FMT_MSC_VERSION
-#  define FMT_MSC_WARNING(...) __pragma(warning(__VA_ARGS__))
-#  define FMT_UNCHECKED_ITERATOR(It) \
-    using _Unchecked_type = It  // Mark iterator as checked.
-#else
-#  define FMT_MSC_WARNING(...)
-#  define FMT_UNCHECKED_ITERATOR(It) using unchecked_type = It
-#endif
-
-// LAMMPS customization
-// use 'v11_lmp' namespace instead of 'v11' so that our
-// bundled copy does not collide with linking other code
-// using system wide installations which may be using
-// a different version.
-
-#ifndef FMT_BEGIN_NAMESPACE
-#  define FMT_BEGIN_NAMESPACE \
-    namespace fmt {           \
-    inline namespace v11_lmp {
-#  define FMT_END_NAMESPACE \
-    }                       \
-    }
-#endif
-
-#ifndef FMT_EXPORT
-#  define FMT_EXPORT
-#  define FMT_BEGIN_EXPORT
-#  define FMT_END_EXPORT
-#endif
-
-#if !defined(FMT_HEADER_ONLY) && defined(_WIN32)
-#  if defined(FMT_LIB_EXPORT)
-#    define FMT_API __declspec(dllexport)
-#  elif defined(FMT_SHARED)
-#    define FMT_API __declspec(dllimport)
-#  endif
-#elif defined(FMT_LIB_EXPORT) || defined(FMT_SHARED)
-#  define FMT_API FMT_VISIBILITY("default")
-#endif
-#ifndef FMT_API
-#  define FMT_API
-#endif
-
-#ifndef FMT_UNICODE
-#  define FMT_UNICODE 1
-#endif
-
-// Check if rtti is available.
-#ifndef FMT_USE_RTTI
-// __RTTI is for EDG compilers. _CPPRTTI is for MSVC.
-#  if defined(__GXX_RTTI) || FMT_HAS_FEATURE(cxx_rtti) || defined(_CPPRTTI) || \
-      defined(__INTEL_RTTI__) || defined(__RTTI)
-#    define FMT_USE_RTTI 1
-#  else
-#    define FMT_USE_RTTI 0
-#  endif
-#endif
-
-#define FMT_FWD(...) static_cast<decltype(__VA_ARGS__)&&>(__VA_ARGS__)
-
-// Enable minimal optimizations for more compact code in debug mode.
-// LAMMPS customization: exclude __NVCC__ in addition to __NVCOMPILER for nvcc from CUDA toolkit
-// TODO: check if __CUDACC__ is a sufficient condition
-FMT_GCC_PRAGMA("GCC push_options")
-#if !defined(__OPTIMIZE__) && !defined(__CUDACC__) && !defined(__NVCOMPILER) && !defined(__NVCC__)
-FMT_GCC_PRAGMA("GCC optimize(\"Og\")")
-#endif
-
-FMT_BEGIN_NAMESPACE
-
-// Implementations of enable_if_t and other metafunctions for older systems.
-template <bool B, typename T = void>
-using enable_if_t = typename std::enable_if<B, T>::type;
-template <bool B, typename T, typename F>
-using conditional_t = typename std::conditional<B, T, F>::type;
-template <bool B> using bool_constant = std::integral_constant<bool, B>;
-template <typename T>
-using remove_reference_t = typename std::remove_reference<T>::type;
-template <typename T>
-using remove_const_t = typename std::remove_const<T>::type;
-template <typename T>
-using remove_cvref_t = typename std::remove_cv<remove_reference_t<T>>::type;
-template <typename T> struct type_identity {
-  using type = T;
-};
-template <typename T> using type_identity_t = typename type_identity<T>::type;
-template <typename T>
-using make_unsigned_t = typename std::make_unsigned<T>::type;
-template <typename T>
-using underlying_t = typename std::underlying_type<T>::type;
-
-#if FMT_GCC_VERSION && FMT_GCC_VERSION < 500
-// A workaround for gcc 4.8 to make void_t work in a SFINAE context.
-template <typename...> struct void_t_impl {
-  using type = void;
-};
-template <typename... T> using void_t = typename void_t_impl<T...>::type;
-#else
-template <typename...> using void_t = void;
-#endif
-
-struct monostate {
-  constexpr monostate() {}
-};
-
-// An enable_if helper to be used in template parameters which results in much
-// shorter symbols: https://godbolt.org/z/sWw4vP. Extra parentheses are needed
-// to workaround a bug in MSVC 2019 (see #1140 and #1186).
-#ifdef FMT_DOC
-#  define FMT_ENABLE_IF(...)
-#else
-#  define FMT_ENABLE_IF(...) fmt::enable_if_t<(__VA_ARGS__), int> = 0
-#endif
-
-// This is defined in base.h instead of format.h to avoid injecting in std.
-// It is a template to avoid undesirable implicit conversions to std::byte.
-#ifdef __cpp_lib_byte
-template <typename T, FMT_ENABLE_IF(std::is_same<T, std::byte>::value)>
-inline auto format_as(T b) -> unsigned char {
-  return static_cast<unsigned char>(b);
-}
-#endif
-
-namespace detail {
-// Suppresses "unused variable" warnings with the method described in
-// https://herbsutter.com/2009/10/18/mailbag-shutting-up-compiler-warnings/.
-// (void)var does not work on many Intel compilers.
-template <typename... T> FMT_CONSTEXPR void ignore_unused(const T&...) {}
-
-constexpr auto is_constant_evaluated(bool default_value = false) noexcept
-    -> bool {
-// Workaround for incompatibility between libstdc++ consteval-based
-// std::is_constant_evaluated() implementation and clang-14:
-// https://github.com/fmtlib/fmt/issues/3247.
-#if FMT_CPLUSPLUS >= 202002L && FMT_GLIBCXX_RELEASE >= 12 && \
-    (FMT_CLANG_VERSION >= 1400 && FMT_CLANG_VERSION < 1500)
-  ignore_unused(default_value);
-  return __builtin_is_constant_evaluated();
-#elif defined(__cpp_lib_is_constant_evaluated)
-  ignore_unused(default_value);
-  return std::is_constant_evaluated();
-#else
-  return default_value;
-#endif
-}
-
-// Suppresses "conditional expression is constant" warnings.
-template <typename T> constexpr auto const_check(T value) -> T { return value; }
-
-FMT_NORETURN FMT_API void assert_fail(const char* file, int line,
-                                      const char* message);
-
-#if defined(FMT_ASSERT)
-// Use the provided definition.
-#elif defined(NDEBUG)
-// FMT_ASSERT is not empty to avoid -Wempty-body.
-#  define FMT_ASSERT(condition, message) \
-    fmt::detail::ignore_unused((condition), (message))
-#else
-#  define FMT_ASSERT(condition, message)                                    \
-    ((condition) /* void() fails with -Winvalid-constexpr on clang 4.0.1 */ \
-         ? (void)0                                                          \
-         : fmt::detail::assert_fail(__FILE__, __LINE__, (message)))
-#endif
-
-#ifdef FMT_USE_INT128
-// Do nothing.
-#elif defined(__SIZEOF_INT128__) && !defined(__NVCC__) && \
-    !(FMT_CLANG_VERSION && FMT_MSC_VERSION)
-#  define FMT_USE_INT128 1
-using int128_opt = __int128_t;  // An optional native 128-bit integer.
-using uint128_opt = __uint128_t;
-template <typename T> inline auto convert_for_visit(T value) -> T {
-  return value;
-}
-#else
-#  define FMT_USE_INT128 0
-#endif
-#if !FMT_USE_INT128
-enum class int128_opt {};
-enum class uint128_opt {};
-// Reduce template instantiations.
-template <typename T> auto convert_for_visit(T) -> monostate { return {}; }
-#endif
-
-// Casts a nonnegative integer to unsigned.
-template <typename Int>
-FMT_CONSTEXPR auto to_unsigned(Int value) -> make_unsigned_t<Int> {
-#if 0
-  // LAMMPS customization: disable assertion to avoid bogus warnings
-  FMT_ASSERT(std::is_unsigned<Int>::value || value >= 0, "negative value");
-#endif
-  return static_cast<make_unsigned_t<Int>>(value);
-}
-
-// A heuristic to detect std::string and std::[experimental::]string_view.
-// It is mainly used to avoid dependency on <[experimental/]string_view>.
-template <typename T, typename Enable = void>
-struct is_std_string_like : std::false_type {};
-template <typename T>
-struct is_std_string_like<T, void_t<decltype(std::declval<T>().find_first_of(
-                                 typename T::value_type(), 0))>>
-    : std::is_convertible<decltype(std::declval<T>().data()),
-                          const typename T::value_type*> {};
-
-// Returns true iff the literal encoding is UTF-8.
-constexpr auto is_utf8_enabled() -> bool {
-  // Avoid an MSVC sign extension bug: https://github.com/fmtlib/fmt/pull/2297.
-  using uchar = unsigned char;
-  return sizeof("\u00A7") == 3 && uchar("\u00A7"[0]) == 0xC2 &&
-         uchar("\u00A7"[1]) == 0xA7;
-}
-constexpr auto use_utf8() -> bool {
-  return !FMT_MSC_VERSION || is_utf8_enabled();
-}
-
-static_assert(!FMT_UNICODE || use_utf8(),
-              "Unicode support requires compiling with /utf-8");
-
-template <typename Char> FMT_CONSTEXPR auto length(const Char* s) -> size_t {
-  size_t len = 0;
-  while (*s++) ++len;
-  return len;
-}
-
-template <typename Char>
-FMT_CONSTEXPR auto compare(const Char* s1, const Char* s2, std::size_t n)
-    -> int {
-  if (!is_constant_evaluated() && sizeof(Char) == 1) return memcmp(s1, s2, n);
-  for (; n != 0; ++s1, ++s2, --n) {
-    if (*s1 < *s2) return -1;
-    if (*s1 > *s2) return 1;
-  }
-  return 0;
-}
-
-namespace adl {
-using namespace std;
-
-template <typename Container>
-auto invoke_back_inserter()
-    -> decltype(back_inserter(std::declval<Container&>()));
-}  // namespace adl
-
-template <typename It, typename Enable = std::true_type>
-struct is_back_insert_iterator : std::false_type {};
-
-template <typename It>
-struct is_back_insert_iterator<
-    It, bool_constant<std::is_same<
-            decltype(adl::invoke_back_inserter<typename It::container_type>()),
-            It>::value>> : std::true_type {};
-
-// Extracts a reference to the container from *insert_iterator.
-template <typename OutputIt>
-inline auto get_container(OutputIt it) -> typename OutputIt::container_type& {
-  struct accessor : OutputIt {
-    accessor(OutputIt base) : OutputIt(base) {}
-    using OutputIt::container;
-  };
-  return *accessor(it).container;
-}
-}  // namespace detail
-
-// Checks whether T is a container with contiguous storage.
-template <typename T> struct is_contiguous : std::false_type {};
-
-/**
- * An implementation of `std::basic_string_view` for pre-C++17. It provides a
- * subset of the API. `fmt::basic_string_view` is used for format strings even
- * if `std::basic_string_view` is available to prevent issues when a library is
- * compiled with a different `-std` option than the client code (which is not
- * recommended).
- */
-FMT_EXPORT
-template <typename Char> class basic_string_view {
- private:
-  const Char* data_;
-  size_t size_;
-
- public:
-  using value_type = Char;
-  using iterator = const Char*;
-
-  constexpr basic_string_view() noexcept : data_(nullptr), size_(0) {}
-
-  /// Constructs a string reference object from a C string and a size.
-  constexpr basic_string_view(const Char* s, size_t count) noexcept
-      : data_(s), size_(count) {}
-
-  constexpr basic_string_view(std::nullptr_t) = delete;
-
-  /// Constructs a string reference object from a C string.
-  FMT_CONSTEXPR20
-  basic_string_view(const Char* s)
-      : data_(s),
-        size_(detail::const_check(std::is_same<Char, char>::value &&
-                                  !detail::is_constant_evaluated(false))
-                  ? strlen(reinterpret_cast<const char*>(s))
-                  : detail::length(s)) {}
-
-  /// Constructs a string reference from a `std::basic_string` or a
-  /// `std::basic_string_view` object.
-  template <typename S,
-            FMT_ENABLE_IF(detail::is_std_string_like<S>::value&& std::is_same<
-                          typename S::value_type, Char>::value)>
-  FMT_CONSTEXPR basic_string_view(const S& s) noexcept
-      : data_(s.data()), size_(s.size()) {}
-
-  /// Returns a pointer to the string data.
-  constexpr auto data() const noexcept -> const Char* { return data_; }
-
-  /// Returns the string size.
-  constexpr auto size() const noexcept -> size_t { return size_; }
-
-  constexpr auto begin() const noexcept -> iterator { return data_; }
-  constexpr auto end() const noexcept -> iterator { return data_ + size_; }
-
-  constexpr auto operator[](size_t pos) const noexcept -> const Char& {
-    return data_[pos];
-  }
-
-  FMT_CONSTEXPR void remove_prefix(size_t n) noexcept {
-    data_ += n;
-    size_ -= n;
-  }
-
-  FMT_CONSTEXPR auto starts_with(basic_string_view<Char> sv) const noexcept
-      -> bool {
-    return size_ >= sv.size_ && detail::compare(data_, sv.data_, sv.size_) == 0;
-  }
-  FMT_CONSTEXPR auto starts_with(Char c) const noexcept -> bool {
-    return size_ >= 1 && *data_ == c;
-  }
-  FMT_CONSTEXPR auto starts_with(const Char* s) const -> bool {
-    return starts_with(basic_string_view<Char>(s));
-  }
-
-  // Lexicographically compare this string reference to other.
-  FMT_CONSTEXPR auto compare(basic_string_view other) const -> int {
-    size_t str_size = size_ < other.size_ ? size_ : other.size_;
-    int result = detail::compare(data_, other.data_, str_size);
-    if (result == 0)
-      result = size_ == other.size_ ? 0 : (size_ < other.size_ ? -1 : 1);
-    return result;
-  }
-
-  FMT_CONSTEXPR friend auto operator==(basic_string_view lhs,
-                                       basic_string_view rhs) -> bool {
-    return lhs.compare(rhs) == 0;
-  }
-  friend auto operator!=(basic_string_view lhs, basic_string_view rhs) -> bool {
-    return lhs.compare(rhs) != 0;
-  }
-  friend auto operator<(basic_string_view lhs, basic_string_view rhs) -> bool {
-    return lhs.compare(rhs) < 0;
-  }
-  friend auto operator<=(basic_string_view lhs, basic_string_view rhs) -> bool {
-    return lhs.compare(rhs) <= 0;
-  }
-  friend auto operator>(basic_string_view lhs, basic_string_view rhs) -> bool {
-    return lhs.compare(rhs) > 0;
-  }
-  friend auto operator>=(basic_string_view lhs, basic_string_view rhs) -> bool {
-    return lhs.compare(rhs) >= 0;
-  }
-};
-
-FMT_EXPORT
-using string_view = basic_string_view<char>;
-
-/// Specifies if `T` is a character type. Can be specialized by users.
-FMT_EXPORT
-template <typename T> struct is_char : std::false_type {};
-template <> struct is_char<char> : std::true_type {};
-
-namespace detail {
-
-// Constructs fmt::basic_string_view<Char> from types implicitly convertible
-// to it, deducing Char. Explicitly convertible types such as the ones returned
-// from FMT_STRING are intentionally excluded.
-template <typename Char, FMT_ENABLE_IF(is_char<Char>::value)>
-constexpr auto to_string_view(const Char* s) -> basic_string_view<Char> {
-  return s;
-}
-template <typename T, FMT_ENABLE_IF(is_std_string_like<T>::value)>
-constexpr auto to_string_view(const T& s)
-    -> basic_string_view<typename T::value_type> {
-  return s;
-}
-template <typename Char>
-constexpr auto to_string_view(basic_string_view<Char> s)
-    -> basic_string_view<Char> {
-  return s;
-}
-
-template <typename T, typename Enable = void>
-struct has_to_string_view : std::false_type {};
-// detail:: is intentional since to_string_view is not an extension point.
-template <typename T>
-struct has_to_string_view<
-    T, void_t<decltype(detail::to_string_view(std::declval<T>()))>>
-    : std::true_type {};
-
-template <typename Char, Char... C> struct string_literal {
-  static constexpr Char value[sizeof...(C)] = {C...};
-  constexpr operator basic_string_view<Char>() const {
-    return {value, sizeof...(C)};
-  }
-};
-#if FMT_CPLUSPLUS < 201703L
-template <typename Char, Char... C>
-constexpr Char string_literal<Char, C...>::value[sizeof...(C)];
-#endif
-
-enum class type {
-  none_type,
-  // Integer types should go first,
-  int_type,
-  uint_type,
-  long_long_type,
-  ulong_long_type,
-  int128_type,
-  uint128_type,
-  bool_type,
-  char_type,
-  last_integer_type = char_type,
-  // followed by floating-point types.
-  float_type,
-  double_type,
-  long_double_type,
-  last_numeric_type = long_double_type,
-  cstring_type,
-  string_type,
-  pointer_type,
-  custom_type
-};
-
-// Maps core type T to the corresponding type enum constant.
-template <typename T, typename Char>
-struct type_constant : std::integral_constant<type, type::custom_type> {};
-
-#define FMT_TYPE_CONSTANT(Type, constant) \
-  template <typename Char>                \
-  struct type_constant<Type, Char>        \
-      : std::integral_constant<type, type::constant> {}
-
-FMT_TYPE_CONSTANT(int, int_type);
-FMT_TYPE_CONSTANT(unsigned, uint_type);
-FMT_TYPE_CONSTANT(long long, long_long_type);
-FMT_TYPE_CONSTANT(unsigned long long, ulong_long_type);
-FMT_TYPE_CONSTANT(int128_opt, int128_type);
-FMT_TYPE_CONSTANT(uint128_opt, uint128_type);
-FMT_TYPE_CONSTANT(bool, bool_type);
-FMT_TYPE_CONSTANT(Char, char_type);
-FMT_TYPE_CONSTANT(float, float_type);
-FMT_TYPE_CONSTANT(double, double_type);
-FMT_TYPE_CONSTANT(long double, long_double_type);
-FMT_TYPE_CONSTANT(const Char*, cstring_type);
-FMT_TYPE_CONSTANT(basic_string_view<Char>, string_type);
-FMT_TYPE_CONSTANT(const void*, pointer_type);
-
-constexpr auto is_integral_type(type t) -> bool {
-  return t > type::none_type && t <= type::last_integer_type;
-}
-constexpr auto is_arithmetic_type(type t) -> bool {
-  return t > type::none_type && t <= type::last_numeric_type;
-}
-
-constexpr auto set(type rhs) -> int { return 1 << static_cast<int>(rhs); }
-constexpr auto in(type t, int set) -> bool {
-  return ((set >> static_cast<int>(t)) & 1) != 0;
-}
-
-// Bitsets of types.
-enum {
-  sint_set =
-      set(type::int_type) | set(type::long_long_type) | set(type::int128_type),
-  uint_set = set(type::uint_type) | set(type::ulong_long_type) |
-             set(type::uint128_type),
-  bool_set = set(type::bool_type),
-  char_set = set(type::char_type),
-  float_set = set(type::float_type) | set(type::double_type) |
-              set(type::long_double_type),
-  string_set = set(type::string_type),
-  cstring_set = set(type::cstring_type),
-  pointer_set = set(type::pointer_type)
-};
-}  // namespace detail
-
-/// Reports a format error at compile time or, via a `format_error` exception,
-/// at runtime.
-// This function is intentionally not constexpr to give a compile-time error.
-FMT_NORETURN FMT_API void report_error(const char* message);
-
-FMT_DEPRECATED FMT_NORETURN inline void throw_format_error(
-    const char* message) {
-  report_error(message);
-}
-
-/// String's character (code unit) type.
-template <typename S,
-          typename V = decltype(detail::to_string_view(std::declval<S>()))>
-using char_t = typename V::value_type;
-
-/**
- * Parsing context consisting of a format string range being parsed and an
- * argument counter for automatic indexing.
- * You can use the `format_parse_context` type alias for `char` instead.
- */
-FMT_EXPORT
-template <typename Char> class basic_format_parse_context {
- private:
-  basic_string_view<Char> format_str_;
-  int next_arg_id_;
-
-  FMT_CONSTEXPR void do_check_arg_id(int id);
-
- public:
-  using char_type = Char;
-  using iterator = const Char*;
-
-  explicit constexpr basic_format_parse_context(
-      basic_string_view<Char> format_str, int next_arg_id = 0)
-      : format_str_(format_str), next_arg_id_(next_arg_id) {}
-
-  /// Returns an iterator to the beginning of the format string range being
-  /// parsed.
-  constexpr auto begin() const noexcept -> iterator {
-    return format_str_.begin();
-  }
-
-  /// Returns an iterator past the end of the format string range being parsed.
-  constexpr auto end() const noexcept -> iterator { return format_str_.end(); }
-
-  /// Advances the begin iterator to `it`.
-  FMT_CONSTEXPR void advance_to(iterator it) {
-    format_str_.remove_prefix(detail::to_unsigned(it - begin()));
-  }
-
-  /// Reports an error if using the manual argument indexing; otherwise returns
-  /// the next argument index and switches to the automatic indexing.
-  FMT_CONSTEXPR auto next_arg_id() -> int {
-    if (next_arg_id_ < 0) {
-      report_error("cannot switch from manual to automatic argument indexing");
-      return 0;
-    }
-    int id = next_arg_id_++;
-    do_check_arg_id(id);
-    return id;
-  }
-
-  /// Reports an error if using the automatic argument indexing; otherwise
-  /// switches to the manual indexing.
-  FMT_CONSTEXPR void check_arg_id(int id) {
-    if (next_arg_id_ > 0) {
-      report_error("cannot switch from automatic to manual argument indexing");
-      return;
-    }
-    next_arg_id_ = -1;
-    do_check_arg_id(id);
-  }
-  FMT_CONSTEXPR void check_arg_id(basic_string_view<Char>) {
-    next_arg_id_ = -1;
-  }
-  FMT_CONSTEXPR void check_dynamic_spec(int arg_id);
-};
-
-FMT_EXPORT
-using format_parse_context = basic_format_parse_context<char>;
-
-namespace detail {
-// A parse context with extra data used only in compile-time checks.
-template <typename Char>
-class compile_parse_context : public basic_format_parse_context<Char> {
- private:
-  int num_args_;
-  const type* types_;
-  using base = basic_format_parse_context<Char>;
-
- public:
-  explicit FMT_CONSTEXPR compile_parse_context(
-      basic_string_view<Char> format_str, int num_args, const type* types,
-      int next_arg_id = 0)
-      : base(format_str, next_arg_id), num_args_(num_args), types_(types) {}
-
-  constexpr auto num_args() const -> int { return num_args_; }
-  constexpr auto arg_type(int id) const -> type { return types_[id]; }
-
-  FMT_CONSTEXPR auto next_arg_id() -> int {
-    int id = base::next_arg_id();
-    if (id >= num_args_) report_error("argument not found");
-    return id;
-  }
-
-  FMT_CONSTEXPR void check_arg_id(int id) {
-    base::check_arg_id(id);
-    if (id >= num_args_) report_error("argument not found");
-  }
-  using base::check_arg_id;
-
-  FMT_CONSTEXPR void check_dynamic_spec(int arg_id) {
-    detail::ignore_unused(arg_id);
-    if (arg_id < num_args_ && types_ && !is_integral_type(types_[arg_id]))
-      report_error("width/precision is not integer");
-  }
-};
-
-/// A contiguous memory buffer with an optional growing ability. It is an
-/// internal class and shouldn't be used directly, only via `memory_buffer`.
-template <typename T> class buffer {
- private:
-  T* ptr_;
-  size_t size_;
-  size_t capacity_;
-
-  using grow_fun = void (*)(buffer& buf, size_t capacity);
-  grow_fun grow_;
-
- protected:
-  // Don't initialize ptr_ since it is not accessed to save a few cycles.
-  FMT_MSC_WARNING(suppress : 26495)
-  FMT_CONSTEXPR20 buffer(grow_fun grow, size_t sz) noexcept
-      : size_(sz), capacity_(sz), grow_(grow) {}
-
-  constexpr buffer(grow_fun grow, T* p = nullptr, size_t sz = 0,
-                   size_t cap = 0) noexcept
-      : ptr_(p), size_(sz), capacity_(cap), grow_(grow) {}
-
-  FMT_CONSTEXPR20 ~buffer() = default;
-  buffer(buffer&&) = default;
-
-  /// Sets the buffer data and capacity.
-  FMT_CONSTEXPR void set(T* buf_data, size_t buf_capacity) noexcept {
-    ptr_ = buf_data;
-    capacity_ = buf_capacity;
-  }
-
- public:
-  using value_type = T;
-  using const_reference = const T&;
-
-  buffer(const buffer&) = delete;
-  void operator=(const buffer&) = delete;
-
-  auto begin() noexcept -> T* { return ptr_; }
-  auto end() noexcept -> T* { return ptr_ + size_; }
-
-  auto begin() const noexcept -> const T* { return ptr_; }
-  auto end() const noexcept -> const T* { return ptr_ + size_; }
-
-  /// Returns the size of this buffer.
-  constexpr auto size() const noexcept -> size_t { return size_; }
-
-  /// Returns the capacity of this buffer.
-  constexpr auto capacity() const noexcept -> size_t { return capacity_; }
-
-  /// Returns a pointer to the buffer data (not null-terminated).
-  FMT_CONSTEXPR auto data() noexcept -> T* { return ptr_; }
-  FMT_CONSTEXPR auto data() const noexcept -> const T* { return ptr_; }
-
-  /// Clears this buffer.
-  void clear() { size_ = 0; }
-
-  // Tries resizing the buffer to contain `count` elements. If T is a POD type
-  // the new elements may not be initialized.
-  FMT_CONSTEXPR void try_resize(size_t count) {
-    try_reserve(count);
-    size_ = count <= capacity_ ? count : capacity_;
-  }
-
-  // Tries increasing the buffer capacity to `new_capacity`. It can increase the
-  // capacity by a smaller amount than requested but guarantees there is space
-  // for at least one additional element either by increasing the capacity or by
-  // flushing the buffer if it is full.
-  FMT_CONSTEXPR void try_reserve(size_t new_capacity) {
-    if (new_capacity > capacity_) grow_(*this, new_capacity);
-  }
-
-  FMT_CONSTEXPR void push_back(const T& value) {
-    try_reserve(size_ + 1);
-    ptr_[size_++] = value;
-  }
-
-  /// Appends data to the end of the buffer.
-  template <typename U> void append(const U* begin, const U* end) {
-    while (begin != end) {
-      auto count = to_unsigned(end - begin);
-      try_reserve(size_ + count);
-      auto free_cap = capacity_ - size_;
-      if (free_cap < count) count = free_cap;
-      // A loop is faster than memcpy on small sizes.
-      T* out = ptr_ + size_;
-      for (size_t i = 0; i < count; ++i) out[i] = begin[i];
-      size_ += count;
-      begin += count;
-    }
-  }
-
-  template <typename Idx> FMT_CONSTEXPR auto operator[](Idx index) -> T& {
-    return ptr_[index];
-  }
-  template <typename Idx>
-  FMT_CONSTEXPR auto operator[](Idx index) const -> const T& {
-    return ptr_[index];
-  }
-};
-
-struct buffer_traits {
-  explicit buffer_traits(size_t) {}
-  auto count() const -> size_t { return 0; }
-  auto limit(size_t size) -> size_t { return size; }
-};
-
-class fixed_buffer_traits {
- private:
-  size_t count_ = 0;
-  size_t limit_;
-
- public:
-  explicit fixed_buffer_traits(size_t limit) : limit_(limit) {}
-  auto count() const -> size_t { return count_; }
-  auto limit(size_t size) -> size_t {
-    size_t n = limit_ > count_ ? limit_ - count_ : 0;
-    count_ += size;
-    return size < n ? size : n;
-  }
-};
-
-// A buffer that writes to an output iterator when flushed.
-template <typename OutputIt, typename T, typename Traits = buffer_traits>
-class iterator_buffer : public Traits, public buffer<T> {
- private:
-  OutputIt out_;
-  enum { buffer_size = 256 };
-  T data_[buffer_size];
-
-  static FMT_CONSTEXPR void grow(buffer<T>& buf, size_t) {
-    if (buf.size() == buffer_size) static_cast<iterator_buffer&>(buf).flush();
-  }
-
-  void flush() {
-    auto size = this->size();
-    this->clear();
-    const T* begin = data_;
-    const T* end = begin + this->limit(size);
-    while (begin != end) *out_++ = *begin++;
-  }
-
- public:
-  explicit iterator_buffer(OutputIt out, size_t n = buffer_size)
-      : Traits(n), buffer<T>(grow, data_, 0, buffer_size), out_(out) {}
-  iterator_buffer(iterator_buffer&& other) noexcept
-      : Traits(other),
-        buffer<T>(grow, data_, 0, buffer_size),
-        out_(other.out_) {}
-  ~iterator_buffer() {
-    // Don't crash if flush fails during unwinding.
-    FMT_TRY { flush(); }
-    FMT_CATCH(...) {}
-  }
-
-  auto out() -> OutputIt {
-    flush();
-    return out_;
-  }
-  auto count() const -> size_t { return Traits::count() + this->size(); }
-};
-
-template <typename T>
-class iterator_buffer<T*, T, fixed_buffer_traits> : public fixed_buffer_traits,
-                                                    public buffer<T> {
- private:
-  T* out_;
-  enum { buffer_size = 256 };
-  T data_[buffer_size];
-
-  static FMT_CONSTEXPR void grow(buffer<T>& buf, size_t) {
-    if (buf.size() == buf.capacity())
-      static_cast<iterator_buffer&>(buf).flush();
-  }
-
-  void flush() {
-    size_t n = this->limit(this->size());
-    if (this->data() == out_) {
-      out_ += n;
-      this->set(data_, buffer_size);
-    }
-    this->clear();
-  }
-
- public:
-  explicit iterator_buffer(T* out, size_t n = buffer_size)
-      : fixed_buffer_traits(n), buffer<T>(grow, out, 0, n), out_(out) {}
-  iterator_buffer(iterator_buffer&& other) noexcept
-      : fixed_buffer_traits(other),
-        buffer<T>(static_cast<iterator_buffer&&>(other)),
-        out_(other.out_) {
-    if (this->data() != out_) {
-      this->set(data_, buffer_size);
-      this->clear();
-    }
-  }
-  ~iterator_buffer() { flush(); }
-
-  auto out() -> T* {
-    flush();
-    return out_;
-  }
-  auto count() const -> size_t {
-    return fixed_buffer_traits::count() + this->size();
-  }
-};
-
-template <typename T> class iterator_buffer<T*, T> : public buffer<T> {
- public:
-  explicit iterator_buffer(T* out, size_t = 0)
-      : buffer<T>([](buffer<T>&, size_t) {}, out, 0, ~size_t()) {}
-
-  auto out() -> T* { return &*this->end(); }
-};
-
-// A buffer that writes to a container with the contiguous storage.
-template <typename OutputIt>
-class iterator_buffer<
-    OutputIt,
-    enable_if_t<detail::is_back_insert_iterator<OutputIt>::value &&
-                    is_contiguous<typename OutputIt::container_type>::value,
-                typename OutputIt::container_type::value_type>>
-    : public buffer<typename OutputIt::container_type::value_type> {
- private:
-  using container_type = typename OutputIt::container_type;
-  using value_type = typename container_type::value_type;
-  container_type& container_;
-
-  static FMT_CONSTEXPR void grow(buffer<value_type>& buf, size_t capacity) {
-    auto& self = static_cast<iterator_buffer&>(buf);
-    self.container_.resize(capacity);
-    self.set(&self.container_[0], capacity);
-  }
-
- public:
-  explicit iterator_buffer(container_type& c)
-      : buffer<value_type>(grow, c.size()), container_(c) {}
-  explicit iterator_buffer(OutputIt out, size_t = 0)
-      : iterator_buffer(get_container(out)) {}
-
-  auto out() -> OutputIt { return back_inserter(container_); }
-};
-
-// A buffer that counts the number of code units written discarding the output.
-template <typename T = char> class counting_buffer : public buffer<T> {
- private:
-  enum { buffer_size = 256 };
-  T data_[buffer_size];
-  size_t count_ = 0;
-
-  static FMT_CONSTEXPR void grow(buffer<T>& buf, size_t) {
-    if (buf.size() != buffer_size) return;
-    static_cast<counting_buffer&>(buf).count_ += buf.size();
-    buf.clear();
-  }
-
- public:
-  counting_buffer() : buffer<T>(grow, data_, 0, buffer_size) {}
-
-  auto count() -> size_t { return count_ + this->size(); }
-};
-}  // namespace detail
-
-template <typename Char>
-FMT_CONSTEXPR void basic_format_parse_context<Char>::do_check_arg_id(int id) {
-  // Argument id is only checked at compile-time during parsing because
-  // formatting has its own validation.
-  if (detail::is_constant_evaluated() &&
-      (!FMT_GCC_VERSION || FMT_GCC_VERSION >= 1200)) {
-    using context = detail::compile_parse_context<Char>;
-    if (id >= static_cast<context*>(this)->num_args())
-      report_error("argument not found");
-  }
-}
-
-template <typename Char>
-FMT_CONSTEXPR void basic_format_parse_context<Char>::check_dynamic_spec(
-    int arg_id) {
-  if (detail::is_constant_evaluated() &&
-      (!FMT_GCC_VERSION || FMT_GCC_VERSION >= 1200)) {
-    using context = detail::compile_parse_context<Char>;
-    static_cast<context*>(this)->check_dynamic_spec(arg_id);
-  }
-}
-
-FMT_EXPORT template <typename Context> class basic_format_arg;
-FMT_EXPORT template <typename Context> class basic_format_args;
-FMT_EXPORT template <typename Context> class dynamic_format_arg_store;
-
-// A formatter for objects of type T.
-FMT_EXPORT
-template <typename T, typename Char = char, typename Enable = void>
-struct formatter {
-  // A deleted default constructor indicates a disabled formatter.
-  formatter() = delete;
-};
-
-// 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>>;
-
-// An output iterator that appends to a buffer. It is used instead of
-// back_insert_iterator to reduce symbol sizes and avoid <iterator> dependency.
-template <typename T> class basic_appender {
- private:
-  detail::buffer<T>* buffer_;
-
-  friend auto get_container(basic_appender app) -> detail::buffer<T>& {
-    return *app.buffer_;
-  }
-
- public:
-  using iterator_category = int;
-  using value_type = T;
-  using difference_type = ptrdiff_t;
-  using pointer = T*;
-  using reference = T&;
-  using container_type = detail::buffer<T>;
-  FMT_UNCHECKED_ITERATOR(basic_appender);
-
-  FMT_CONSTEXPR basic_appender(detail::buffer<T>& buf) : buffer_(&buf) {}
-
-  auto operator=(T c) -> basic_appender& {
-    buffer_->push_back(c);
-    return *this;
-  }
-  auto operator*() -> basic_appender& { return *this; }
-  auto operator++() -> basic_appender& { return *this; }
-  auto operator++(int) -> basic_appender { return *this; }
-};
-
-using appender = basic_appender<char>;
-
-namespace detail {
-template <typename T>
-struct is_back_insert_iterator<basic_appender<T>> : std::true_type {};
-
-template <typename T, typename Enable = void>
-struct locking : std::true_type {};
-template <typename T>
-struct locking<T, void_t<typename formatter<remove_cvref_t<T>>::nonlocking>>
-    : std::false_type {};
-
-template <typename T = int> FMT_CONSTEXPR inline auto is_locking() -> bool {
-  return locking<T>::value;
-}
-template <typename T1, typename T2, typename... Tail>
-FMT_CONSTEXPR inline auto is_locking() -> bool {
-  return locking<T1>::value || is_locking<T2, Tail...>();
-}
-
-// An optimized version of std::copy with the output value type (T).
-template <typename T, typename InputIt, typename OutputIt,
-          FMT_ENABLE_IF(is_back_insert_iterator<OutputIt>::value)>
-auto copy(InputIt begin, InputIt end, OutputIt out) -> OutputIt {
-  get_container(out).append(begin, end);
-  return out;
-}
-
-template <typename T, typename InputIt, typename OutputIt,
-          FMT_ENABLE_IF(!is_back_insert_iterator<OutputIt>::value)>
-FMT_CONSTEXPR auto copy(InputIt begin, InputIt end, OutputIt out) -> OutputIt {
-  while (begin != end) *out++ = static_cast<T>(*begin++);
-  return out;
-}
-
-template <typename T, typename V, typename OutputIt>
-FMT_CONSTEXPR auto copy(basic_string_view<V> s, OutputIt out) -> OutputIt {
-  return copy<T>(s.begin(), s.end(), out);
-}
-
-template <typename Context, typename T>
-constexpr auto has_const_formatter_impl(T*)
-    -> decltype(typename Context::template formatter_type<T>().format(
-                    std::declval<const T&>(), std::declval<Context&>()),
-                true) {
-  return true;
-}
-template <typename Context>
-constexpr auto has_const_formatter_impl(...) -> bool {
-  return false;
-}
-template <typename T, typename Context>
-constexpr auto has_const_formatter() -> bool {
-  return has_const_formatter_impl<Context>(static_cast<T*>(nullptr));
-}
-
-template <typename It, typename Enable = std::true_type>
-struct is_buffer_appender : std::false_type {};
-template <typename It>
-struct is_buffer_appender<
-    It, bool_constant<
-            is_back_insert_iterator<It>::value &&
-            std::is_base_of<buffer<typename It::container_type::value_type>,
-                            typename It::container_type>::value>>
-    : std::true_type {};
-
-// Maps an output iterator to a buffer.
-template <typename T, typename OutputIt,
-          FMT_ENABLE_IF(!is_buffer_appender<OutputIt>::value)>
-auto get_buffer(OutputIt out) -> iterator_buffer<OutputIt, T> {
-  return iterator_buffer<OutputIt, T>(out);
-}
-template <typename T, typename OutputIt,
-          FMT_ENABLE_IF(is_buffer_appender<OutputIt>::value)>
-auto get_buffer(OutputIt out) -> buffer<T>& {
-  return get_container(out);
-}
-
-template <typename Buf, typename OutputIt>
-auto get_iterator(Buf& buf, OutputIt) -> decltype(buf.out()) {
-  return buf.out();
-}
-template <typename T, typename OutputIt>
-auto get_iterator(buffer<T>&, OutputIt out) -> OutputIt {
-  return out;
-}
-
-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> struct is_named_arg : std::false_type {};
-template <typename T> struct is_statically_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 auto count() -> size_t { return B ? 1 : 0; }
-template <bool B1, bool B2, bool... Tail> constexpr auto count() -> size_t {
-  return (B1 ? 1 : 0) + count<B2, Tail...>();
-}
-
-template <typename... Args> constexpr auto count_named_args() -> size_t {
-  return count<is_named_arg<Args>::value...>();
-}
-
-template <typename... Args>
-constexpr auto count_statically_named_args() -> size_t {
-  return count<is_statically_named_arg<Args>::value...>();
-}
-
-struct unformattable {};
-struct unformattable_char : unformattable {};
-struct unformattable_pointer : unformattable {};
-
-template <typename Char> struct string_value {
-  const Char* data;
-  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 = typename Context::parse_context_type;
-  void* value;
-  void (*format)(void* arg, parse_context& parse_ctx, Context& ctx);
-};
-
-// A formatting argument value.
-template <typename Context> class value {
- public:
-  using char_type = typename Context::char_type;
-
-  union {
-    monostate no_value;
-    int int_value;
-    unsigned uint_value;
-    long long long_long_value;
-    unsigned long long ulong_long_value;
-    int128_opt int128_value;
-    uint128_opt uint128_value;
-    bool bool_value;
-    char_type char_value;
-    float float_value;
-    double double_value;
-    long double long_double_value;
-    const void* pointer;
-    string_value<char_type> string;
-    custom_value<Context> custom;
-    named_arg_value<char_type> named_args;
-  };
-
-  constexpr FMT_ALWAYS_INLINE value() : no_value() {}
-  constexpr FMT_ALWAYS_INLINE value(int val) : int_value(val) {}
-  constexpr FMT_ALWAYS_INLINE value(unsigned val) : uint_value(val) {}
-  constexpr FMT_ALWAYS_INLINE value(long long val) : long_long_value(val) {}
-  constexpr FMT_ALWAYS_INLINE value(unsigned long long val)
-      : ulong_long_value(val) {}
-  FMT_ALWAYS_INLINE value(int128_opt val) : int128_value(val) {}
-  FMT_ALWAYS_INLINE value(uint128_opt val) : uint128_value(val) {}
-  constexpr FMT_ALWAYS_INLINE value(float val) : float_value(val) {}
-  constexpr FMT_ALWAYS_INLINE value(double val) : double_value(val) {}
-  FMT_ALWAYS_INLINE value(long double val) : long_double_value(val) {}
-  constexpr FMT_ALWAYS_INLINE value(bool val) : bool_value(val) {}
-  constexpr FMT_ALWAYS_INLINE value(char_type val) : char_value(val) {}
-  FMT_CONSTEXPR FMT_ALWAYS_INLINE value(const char_type* val) {
-    string.data = val;
-    if (is_constant_evaluated()) string.size = {};
-  }
-  FMT_CONSTEXPR FMT_ALWAYS_INLINE value(basic_string_view<char_type> val) {
-    string.data = val.data();
-    string.size = val.size();
-  }
-  FMT_ALWAYS_INLINE value(const void* val) : pointer(val) {}
-  FMT_ALWAYS_INLINE value(const named_arg_info<char_type>* args, size_t size)
-      : named_args{args, size} {}
-
-  template <typename T> FMT_CONSTEXPR20 FMT_ALWAYS_INLINE value(T& val) {
-    using value_type = remove_const_t<T>;
-    // T may overload operator& e.g. std::vector<bool>::reference in libc++.
-#if defined(__cpp_if_constexpr)
-    if constexpr (std::is_same<decltype(&val), T*>::value)
-      custom.value = const_cast<value_type*>(&val);
-#endif
-    if (!is_constant_evaluated())
-      custom.value = const_cast<char*>(&reinterpret_cast<const char&>(val));
-    // Get the formatter type through the context to allow different contexts
-    // have different extension points, e.g. `formatter<T>` for `format` and
-    // `printf_formatter<T>` for `printf`.
-    custom.format = format_custom_arg<
-        value_type, typename Context::template formatter_type<value_type>>;
-  }
-  value(unformattable);
-  value(unformattable_char);
-  value(unformattable_pointer);
-
- private:
-  // Formats an argument of a custom type, such as a user-defined class.
-  template <typename T, typename Formatter>
-  static void format_custom_arg(void* arg,
-                                typename Context::parse_context_type& parse_ctx,
-                                Context& ctx) {
-    auto f = Formatter();
-    parse_ctx.advance_to(f.parse(parse_ctx));
-    using qualified_type =
-        conditional_t<has_const_formatter<T, Context>(), const T, T>;
-    // format must be const for compatibility with std::format and compilation.
-    const auto& cf = f;
-    ctx.advance_to(cf.format(*static_cast<qualified_type*>(arg), ctx));
-  }
-};
-
-// To minimize the number of types we need to deal with, long is translated
-// either to int or to long long depending on its size.
-enum { long_short = sizeof(long) == sizeof(int) };
-using long_type = conditional_t<long_short, int, long long>;
-using ulong_type = conditional_t<long_short, unsigned, unsigned long long>;
-
-template <typename T> struct format_as_result {
-  template <typename U,
-            FMT_ENABLE_IF(std::is_enum<U>::value || std::is_class<U>::value)>
-  static auto map(U*) -> remove_cvref_t<decltype(format_as(std::declval<U>()))>;
-  static auto map(...) -> void;
-
-  using type = decltype(map(static_cast<T*>(nullptr)));
-};
-template <typename T> using format_as_t = typename format_as_result<T>::type;
-
-template <typename T>
-struct has_format_as
-    : bool_constant<!std::is_same<format_as_t<T>, void>::value> {};
-
-#define FMT_MAP_API FMT_CONSTEXPR FMT_ALWAYS_INLINE
-
-// Maps formatting arguments to core types.
-// arg_mapper reports errors by returning unformattable instead of using
-// static_assert because it's used in the is_formattable trait.
-template <typename Context> struct arg_mapper {
-  using char_type = typename Context::char_type;
-
-  FMT_MAP_API auto map(signed char val) -> int { return val; }
-  FMT_MAP_API auto map(unsigned char val) -> unsigned { return val; }
-  FMT_MAP_API auto map(short val) -> int { return val; }
-  FMT_MAP_API auto map(unsigned short val) -> unsigned { return val; }
-  FMT_MAP_API auto map(int val) -> int { return val; }
-  FMT_MAP_API auto map(unsigned val) -> unsigned { return val; }
-  FMT_MAP_API auto map(long val) -> long_type { return val; }
-  FMT_MAP_API auto map(unsigned long val) -> ulong_type { return val; }
-  FMT_MAP_API auto map(long long val) -> long long { return val; }
-  FMT_MAP_API auto map(unsigned long long val) -> unsigned long long {
-    return val;
-  }
-  FMT_MAP_API auto map(int128_opt val) -> int128_opt { return val; }
-  FMT_MAP_API auto map(uint128_opt val) -> uint128_opt { return val; }
-  FMT_MAP_API auto map(bool val) -> bool { return val; }
-
-  template <typename T, FMT_ENABLE_IF(std::is_same<T, char>::value ||
-                                      std::is_same<T, char_type>::value)>
-  FMT_MAP_API auto map(T val) -> char_type {
-    return val;
-  }
-  template <typename T, enable_if_t<(std::is_same<T, wchar_t>::value ||
-#ifdef __cpp_char8_t
-                                     std::is_same<T, char8_t>::value ||
-#endif
-                                     std::is_same<T, char16_t>::value ||
-                                     std::is_same<T, char32_t>::value) &&
-                                        !std::is_same<T, char_type>::value,
-                                    int> = 0>
-  FMT_MAP_API auto map(T) -> unformattable_char {
-    return {};
-  }
-
-  FMT_MAP_API auto map(float val) -> float { return val; }
-  FMT_MAP_API auto map(double val) -> double { return val; }
-  FMT_MAP_API auto map(long double val) -> long double { return val; }
-
-  FMT_MAP_API auto map(char_type* val) -> const char_type* { return val; }
-  FMT_MAP_API auto map(const char_type* val) -> const char_type* { return val; }
-  template <typename T, typename Char = char_t<T>,
-            FMT_ENABLE_IF(std::is_same<Char, char_type>::value &&
-                          !std::is_pointer<T>::value)>
-  FMT_MAP_API auto map(const T& val) -> basic_string_view<Char> {
-    return to_string_view(val);
-  }
-  template <typename T, typename Char = char_t<T>,
-            FMT_ENABLE_IF(!std::is_same<Char, char_type>::value &&
-                          !std::is_pointer<T>::value)>
-  FMT_MAP_API auto map(const T&) -> unformattable_char {
-    return {};
-  }
-
-  FMT_MAP_API auto map(void* val) -> const void* { return val; }
-  FMT_MAP_API auto map(const void* val) -> const void* { return val; }
-  FMT_MAP_API auto map(volatile void* val) -> const void* {
-    return const_cast<const void*>(val);
-  }
-  FMT_MAP_API auto map(const volatile void* val) -> const void* {
-    return const_cast<const void*>(val);
-  }
-  FMT_MAP_API auto map(std::nullptr_t val) -> const void* { return val; }
-
-  // Use SFINAE instead of a const T* parameter to avoid a conflict with the
-  // array overload.
-  template <
-      typename T,
-      FMT_ENABLE_IF(
-          std::is_pointer<T>::value || std::is_member_pointer<T>::value ||
-          std::is_function<typename std::remove_pointer<T>::type>::value ||
-          (std::is_array<T>::value &&
-           !std::is_convertible<T, const char_type*>::value))>
-  FMT_CONSTEXPR auto map(const T&) -> unformattable_pointer {
-    return {};
-  }
-
-  template <typename T, std::size_t N,
-            FMT_ENABLE_IF(!std::is_same<T, wchar_t>::value)>
-  FMT_MAP_API auto map(const T (&values)[N]) -> const T (&)[N] {
-    return values;
-  }
-
-  // Only map owning types because mapping views can be unsafe.
-  template <typename T, typename U = format_as_t<T>,
-            FMT_ENABLE_IF(std::is_arithmetic<U>::value)>
-  FMT_MAP_API auto map(const T& val) -> decltype(FMT_DECLTYPE_THIS map(U())) {
-    return map(format_as(val));
-  }
-
-  template <typename T, typename U = remove_const_t<T>>
-  struct formattable : bool_constant<has_const_formatter<U, Context>() ||
-                                     (has_formatter<U, Context>::value &&
-                                      !std::is_const<T>::value)> {};
-
-  template <typename T, FMT_ENABLE_IF(formattable<T>::value)>
-  FMT_MAP_API auto do_map(T& val) -> T& {
-    return val;
-  }
-  template <typename T, FMT_ENABLE_IF(!formattable<T>::value)>
-  FMT_MAP_API auto do_map(T&) -> unformattable {
-    return {};
-  }
-
-  // is_fundamental is used to allow formatters for extended FP types.
-  template <typename T, typename U = remove_const_t<T>,
-            FMT_ENABLE_IF(
-                (std::is_class<U>::value || std::is_enum<U>::value ||
-                 std::is_union<U>::value || std::is_fundamental<U>::value) &&
-                !has_to_string_view<U>::value && !is_char<U>::value &&
-                !is_named_arg<U>::value && !std::is_integral<U>::value &&
-                !std::is_arithmetic<format_as_t<U>>::value)>
-  FMT_MAP_API auto map(T& val) -> decltype(FMT_DECLTYPE_THIS do_map(val)) {
-    return do_map(val);
-  }
-
-  template <typename T, FMT_ENABLE_IF(is_named_arg<T>::value)>
-  FMT_MAP_API auto map(const T& named_arg)
-      -> decltype(FMT_DECLTYPE_THIS map(named_arg.value)) {
-    return map(named_arg.value);
-  }
-
-  auto map(...) -> unformattable { return {}; }
-};
-
-// A type constant after applying arg_mapper<Context>.
-template <typename T, typename Context>
-using mapped_type_constant =
-    type_constant<decltype(arg_mapper<Context>().map(std::declval<const T&>())),
-                  typename Context::char_type>;
-
-enum { packed_arg_bits = 4 };
-// Maximum number of arguments with packed types.
-enum { max_packed_args = 62 / packed_arg_bits };
-enum : unsigned long long { is_unpacked_bit = 1ULL << 63 };
-enum : unsigned long long { has_named_args_bit = 1ULL << 62 };
-
-template <typename It, typename T, typename Enable = void>
-struct is_output_iterator : std::false_type {};
-
-template <> struct is_output_iterator<appender, char> : std::true_type {};
-
-template <typename It, typename T>
-struct is_output_iterator<
-    It, T, void_t<decltype(*std::declval<It&>()++ = std::declval<T>())>>
-    : std::true_type {};
-
-// A type-erased reference to an std::locale to avoid a heavy <locale> include.
-class locale_ref {
- private:
-  const void* locale_;  // A type-erased pointer to std::locale.
-
- public:
-  constexpr locale_ref() : locale_(nullptr) {}
-  template <typename Locale> explicit locale_ref(const Locale& loc);
-
-  explicit operator bool() const noexcept { return locale_ != nullptr; }
-
-  template <typename Locale> auto get() const -> Locale;
-};
-
-template <typename> constexpr auto encode_types() -> unsigned long long {
-  return 0;
-}
-
-template <typename Context, typename Arg, typename... Args>
-constexpr auto encode_types() -> unsigned long long {
-  return static_cast<unsigned>(mapped_type_constant<Arg, Context>::value) |
-         (encode_types<Context, Args...>() << packed_arg_bits);
-}
-
-template <typename Context, typename... T, size_t NUM_ARGS = sizeof...(T)>
-constexpr unsigned long long make_descriptor() {
-  return NUM_ARGS <= max_packed_args ? encode_types<Context, T...>()
-                                     : is_unpacked_bit | NUM_ARGS;
-}
-
-// This type is intentionally undefined, only used for errors.
-template <typename T, typename Char>
-#if FMT_CLANG_VERSION && FMT_CLANG_VERSION <= 1500
-// https://github.com/fmtlib/fmt/issues/3796
-struct type_is_unformattable_for {
-};
-#else
-struct type_is_unformattable_for;
-#endif
-
-template <bool PACKED, typename Context, typename T, FMT_ENABLE_IF(PACKED)>
-FMT_CONSTEXPR auto make_arg(T& val) -> value<Context> {
-  using arg_type = remove_cvref_t<decltype(arg_mapper<Context>().map(val))>;
-
-  // Use enum instead of constexpr because the latter may generate code.
-  enum {
-    formattable_char = !std::is_same<arg_type, unformattable_char>::value
-  };
-  static_assert(formattable_char, "Mixing character types is disallowed.");
-
-  // Formatting of arbitrary pointers is disallowed. If you want to format a
-  // pointer cast it to `void*` or `const void*`. In particular, this forbids
-  // formatting of `[const] volatile char*` printed as bool by iostreams.
-  enum {
-    formattable_pointer = !std::is_same<arg_type, unformattable_pointer>::value
-  };
-  static_assert(formattable_pointer,
-                "Formatting of non-void pointers is disallowed.");
-
-  enum { formattable = !std::is_same<arg_type, unformattable>::value };
-#if defined(__cpp_if_constexpr)
-  if constexpr (!formattable)
-    type_is_unformattable_for<T, typename Context::char_type> _;
-#endif
-  static_assert(
-      formattable,
-      "Cannot format an argument. To make type T formattable provide a "
-      "formatter<T> specialization: https://fmt.dev/latest/api.html#udt");
-  return {arg_mapper<Context>().map(val)};
-}
-
-template <typename Context, typename T>
-FMT_CONSTEXPR auto make_arg(T& val) -> basic_format_arg<Context> {
-  auto arg = basic_format_arg<Context>();
-  arg.type_ = mapped_type_constant<T, Context>::value;
-  arg.value_ = make_arg<true, Context>(val);
-  return arg;
-}
-
-template <bool PACKED, typename Context, typename T, FMT_ENABLE_IF(!PACKED)>
-FMT_CONSTEXPR inline auto make_arg(T& val) -> basic_format_arg<Context> {
-  return make_arg<Context>(val);
-}
-
-template <typename Context, size_t NUM_ARGS>
-using arg_t = conditional_t<NUM_ARGS <= max_packed_args, value<Context>,
-                            basic_format_arg<Context>>;
-
-template <typename Char, typename T, FMT_ENABLE_IF(!is_named_arg<T>::value)>
-void init_named_arg(named_arg_info<Char>*, int& arg_index, int&, const T&) {
-  ++arg_index;
-}
-template <typename Char, typename T, FMT_ENABLE_IF(is_named_arg<T>::value)>
-void init_named_arg(named_arg_info<Char>* named_args, int& arg_index,
-                    int& named_arg_index, const T& arg) {
-  named_args[named_arg_index++] = {arg.name, arg_index++};
-}
-
-// An array of references to arguments. It can be implicitly converted to
-// `fmt::basic_format_args` for passing into type-erased formatting functions
-// such as `fmt::vformat`.
-template <typename Context, size_t NUM_ARGS, size_t NUM_NAMED_ARGS,
-          unsigned long long DESC>
-struct format_arg_store {
-  // args_[0].named_args points to named_args to avoid bloating format_args.
-  // +1 to workaround a bug in gcc 7.5 that causes duplicated-branches warning.
-  static constexpr size_t ARGS_ARR_SIZE = 1 + (NUM_ARGS != 0 ? NUM_ARGS : +1);
-
-  arg_t<Context, NUM_ARGS> args[ARGS_ARR_SIZE];
-  named_arg_info<typename Context::char_type> named_args[NUM_NAMED_ARGS];
-
-  template <typename... T>
-  FMT_MAP_API format_arg_store(T&... values)
-      : args{{named_args, NUM_NAMED_ARGS},
-             make_arg<NUM_ARGS <= max_packed_args, Context>(values)...} {
-    using dummy = int[];
-    int arg_index = 0, named_arg_index = 0;
-    (void)dummy{
-        0,
-        (init_named_arg(named_args, arg_index, named_arg_index, values), 0)...};
-  }
-
-  format_arg_store(format_arg_store&& rhs) {
-    args[0] = {named_args, NUM_NAMED_ARGS};
-    for (size_t i = 1; i < ARGS_ARR_SIZE; ++i) args[i] = rhs.args[i];
-    for (size_t i = 0; i < NUM_NAMED_ARGS; ++i)
-      named_args[i] = rhs.named_args[i];
-  }
-
-  format_arg_store(const format_arg_store& rhs) = delete;
-  format_arg_store& operator=(const format_arg_store& rhs) = delete;
-  format_arg_store& operator=(format_arg_store&& rhs) = delete;
-};
-
-// A specialization of format_arg_store without named arguments.
-// It is a plain struct to reduce binary size in debug mode.
-template <typename Context, size_t NUM_ARGS, unsigned long long DESC>
-struct format_arg_store<Context, NUM_ARGS, 0, DESC> {
-  // +1 to workaround a bug in gcc 7.5 that causes duplicated-branches warning.
-  arg_t<Context, NUM_ARGS> args[NUM_ARGS != 0 ? NUM_ARGS : +1];
-};
-
-}  // namespace detail
-FMT_BEGIN_EXPORT
-
-// A formatting argument. Context is a template parameter for the compiled API
-// where output can be unbuffered.
-template <typename Context> class basic_format_arg {
- private:
-  detail::value<Context> value_;
-  detail::type type_;
-
-  template <typename ContextType, typename T>
-  friend FMT_CONSTEXPR auto detail::make_arg(T& value)
-      -> basic_format_arg<ContextType>;
-
-  friend class basic_format_args<Context>;
-  friend class dynamic_format_arg_store<Context>;
-
-  using char_type = typename Context::char_type;
-
-  template <typename, size_t, size_t, unsigned long long>
-  friend struct detail::format_arg_store;
-
-  basic_format_arg(const detail::named_arg_info<char_type>* args, size_t size)
-      : value_(args, size) {}
-
- public:
-  class handle {
-   public:
-    explicit handle(detail::custom_value<Context> custom) : custom_(custom) {}
-
-    void format(typename Context::parse_context_type& parse_ctx,
-                Context& ctx) const {
-      custom_.format(custom_.value, parse_ctx, ctx);
-    }
-
-   private:
-    detail::custom_value<Context> custom_;
-  };
-
-  constexpr basic_format_arg() : type_(detail::type::none_type) {}
-
-  constexpr explicit operator bool() const noexcept {
-    return type_ != detail::type::none_type;
-  }
-
-  auto type() const -> detail::type { return type_; }
-
-  auto is_integral() const -> bool { return detail::is_integral_type(type_); }
-  auto is_arithmetic() const -> bool {
-    return detail::is_arithmetic_type(type_);
-  }
-
-  /**
-   * Visits an argument dispatching to the appropriate visit method based on
-   * the argument type. For example, if the argument type is `double` then
-   * `vis(value)` will be called with the value of type `double`.
-   */
-  template <typename Visitor>
-  FMT_CONSTEXPR FMT_INLINE auto visit(Visitor&& vis) const -> decltype(vis(0)) {
-    switch (type_) {
-    case detail::type::none_type:
-      break;
-    case detail::type::int_type:
-      return vis(value_.int_value);
-    case detail::type::uint_type:
-      return vis(value_.uint_value);
-    case detail::type::long_long_type:
-      return vis(value_.long_long_value);
-    case detail::type::ulong_long_type:
-      return vis(value_.ulong_long_value);
-    case detail::type::int128_type:
-      return vis(detail::convert_for_visit(value_.int128_value));
-    case detail::type::uint128_type:
-      return vis(detail::convert_for_visit(value_.uint128_value));
-    case detail::type::bool_type:
-      return vis(value_.bool_value);
-    case detail::type::char_type:
-      return vis(value_.char_value);
-    case detail::type::float_type:
-      return vis(value_.float_value);
-    case detail::type::double_type:
-      return vis(value_.double_value);
-    case detail::type::long_double_type:
-      return vis(value_.long_double_value);
-    case detail::type::cstring_type:
-      return vis(value_.string.data);
-    case detail::type::string_type:
-      using sv = basic_string_view<typename Context::char_type>;
-      return vis(sv(value_.string.data, value_.string.size));
-    case detail::type::pointer_type:
-      return vis(value_.pointer);
-    case detail::type::custom_type:
-      return vis(typename basic_format_arg<Context>::handle(value_.custom));
-    }
-    return vis(monostate());
-  }
-
-  auto format_custom(const char_type* parse_begin,
-                     typename Context::parse_context_type& parse_ctx,
-                     Context& ctx) -> bool {
-    if (type_ != detail::type::custom_type) return false;
-    parse_ctx.advance_to(parse_begin);
-    value_.custom.format(value_.custom.value, parse_ctx, ctx);
-    return true;
-  }
-};
-
-template <typename Visitor, typename Context>
-FMT_DEPRECATED FMT_CONSTEXPR auto visit_format_arg(
-    Visitor&& vis, const basic_format_arg<Context>& arg) -> decltype(vis(0)) {
-  return arg.visit(static_cast<Visitor&&>(vis));
-}
-
-/**
- * A view of a collection of formatting arguments. To avoid lifetime issues it
- * should only be used as a parameter type in type-erased functions such as
- * `vformat`:
- *
- *     void vlog(fmt::string_view fmt, fmt::format_args args);  // OK
- *     fmt::format_args args = fmt::make_format_args();  // Dangling reference
- */
-template <typename Context> class basic_format_args {
- public:
-  using size_type = int;
-  using format_arg = basic_format_arg<Context>;
-
- private:
-  // 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 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 detail::value<Context>* values_;
-    const format_arg* args_;
-  };
-
-  constexpr auto is_packed() const -> bool {
-    return (desc_ & detail::is_unpacked_bit) == 0;
-  }
-  constexpr auto has_named_args() const -> bool {
-    return (desc_ & detail::has_named_args_bit) != 0;
-  }
-
-  FMT_CONSTEXPR auto type(int index) const -> detail::type {
-    int shift = index * detail::packed_arg_bits;
-    unsigned int mask = (1 << detail::packed_arg_bits) - 1;
-    return static_cast<detail::type>((desc_ >> shift) & mask);
-  }
-
- public:
-  constexpr basic_format_args() : desc_(0), args_(nullptr) {}
-
-  /// Constructs a `basic_format_args` object from `format_arg_store`.
-  template <size_t NUM_ARGS, size_t NUM_NAMED_ARGS, unsigned long long DESC,
-            FMT_ENABLE_IF(NUM_ARGS <= detail::max_packed_args)>
-  constexpr FMT_ALWAYS_INLINE basic_format_args(
-      const detail::format_arg_store<Context, NUM_ARGS, NUM_NAMED_ARGS, DESC>&
-          store)
-      : desc_(DESC), values_(store.args + (NUM_NAMED_ARGS != 0 ? 1 : 0)) {}
-
-  template <size_t NUM_ARGS, size_t NUM_NAMED_ARGS, unsigned long long DESC,
-            FMT_ENABLE_IF(NUM_ARGS > detail::max_packed_args)>
-  constexpr basic_format_args(
-      const detail::format_arg_store<Context, NUM_ARGS, NUM_NAMED_ARGS, DESC>&
-          store)
-      : desc_(DESC), args_(store.args + (NUM_NAMED_ARGS != 0 ? 1 : 0)) {}
-
-  /// Constructs a `basic_format_args` object from `dynamic_format_arg_store`.
-  constexpr basic_format_args(const dynamic_format_arg_store<Context>& store)
-      : desc_(store.get_types()), args_(store.data()) {}
-
-  /// Constructs a `basic_format_args` object from a dynamic list of arguments.
-  constexpr basic_format_args(const format_arg* args, int count)
-      : desc_(detail::is_unpacked_bit | detail::to_unsigned(count)),
-        args_(args) {}
-
-  /// Returns the argument with the specified id.
-  FMT_CONSTEXPR auto get(int id) const -> format_arg {
-    format_arg arg;
-    if (!is_packed()) {
-      if (id < max_size()) arg = args_[id];
-      return arg;
-    }
-    if (static_cast<unsigned>(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>
-  auto get(basic_string_view<Char> name) const -> format_arg {
-    int id = get_id(name);
-    return id >= 0 ? get(id) : format_arg();
-  }
-
-  template <typename Char>
-  FMT_CONSTEXPR auto get_id(basic_string_view<Char> name) const -> int {
-    if (!has_named_args()) return -1;
-    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;
-  }
-
-  auto max_size() const -> int {
-    unsigned long long max_packed = detail::max_packed_args;
-    return static_cast<int>(is_packed() ? max_packed
-                                        : desc_ & ~detail::is_unpacked_bit);
-  }
-};
-
-// A formatting context.
-class context {
- private:
-  appender out_;
-  basic_format_args<context> args_;
-  detail::locale_ref loc_;
-
- public:
-  /// The character type for the output.
-  using char_type = char;
-
-  using iterator = appender;
-  using format_arg = basic_format_arg<context>;
-  using parse_context_type = basic_format_parse_context<char>;
-  template <typename T> using formatter_type = formatter<T, char>;
-
-  /// Constructs a `basic_format_context` object. References to the arguments
-  /// are stored in the object so make sure they have appropriate lifetimes.
-  FMT_CONSTEXPR context(iterator out, basic_format_args<context> ctx_args,
-                        detail::locale_ref loc = {})
-      : out_(out), args_(ctx_args), loc_(loc) {}
-  context(context&&) = default;
-  context(const context&) = delete;
-  void operator=(const context&) = delete;
-
-  FMT_CONSTEXPR auto arg(int id) const -> format_arg { return args_.get(id); }
-  auto arg(string_view name) -> format_arg { return args_.get(name); }
-  FMT_CONSTEXPR auto arg_id(string_view name) -> int {
-    return args_.get_id(name);
-  }
-  auto args() const -> const basic_format_args<context>& { return args_; }
-
-  // Returns an iterator to the beginning of the output range.
-  FMT_CONSTEXPR auto out() -> iterator { return out_; }
-
-  // Advances the begin iterator to `it`.
-  void advance_to(iterator) {}
-
-  FMT_CONSTEXPR auto locale() -> detail::locale_ref { return loc_; }
-};
-
-template <typename OutputIt, typename Char> class generic_context;
-
-// Longer aliases for C++20 compatibility.
-template <typename OutputIt, typename Char>
-using basic_format_context =
-    conditional_t<std::is_same<OutputIt, appender>::value, context,
-                  generic_context<OutputIt, Char>>;
-using format_context = context;
-
-template <typename Char>
-using buffered_context = basic_format_context<basic_appender<Char>, Char>;
-
-template <typename T, typename Char = char>
-using is_formattable = bool_constant<!std::is_base_of<
-    detail::unformattable, decltype(detail::arg_mapper<buffered_context<Char>>()
-                                        .map(std::declval<T&>()))>::value>;
-
-#if FMT_USE_CONCEPTS
-template <typename T, typename Char = char>
-concept formattable = is_formattable<remove_reference_t<T>, Char>::value;
-#endif
-
-/**
- * Constructs an object that stores references to arguments and can be
- * implicitly converted to `format_args`. `Context` can be omitted in which case
- * it defaults to `format_context`. See `arg` for lifetime considerations.
- */
-// Take arguments by lvalue references to avoid some lifetime issues, e.g.
-//   auto args = make_format_args(std::string());
-template <typename Context = format_context, typename... T,
-          size_t NUM_ARGS = sizeof...(T),
-          size_t NUM_NAMED_ARGS = detail::count_named_args<T...>(),
-          unsigned long long DESC = detail::make_descriptor<Context, T...>(),
-          FMT_ENABLE_IF(NUM_NAMED_ARGS == 0)>
-constexpr FMT_ALWAYS_INLINE auto make_format_args(T&... args)
-    -> detail::format_arg_store<Context, NUM_ARGS, 0, DESC> {
-  return {{detail::make_arg<NUM_ARGS <= detail::max_packed_args, Context>(
-      args)...}};
-}
-
-#ifndef FMT_DOC
-template <typename Context = format_context, typename... T,
-          size_t NUM_NAMED_ARGS = detail::count_named_args<T...>(),
-          unsigned long long DESC =
-              detail::make_descriptor<Context, T...>() |
-              static_cast<unsigned long long>(detail::has_named_args_bit),
-          FMT_ENABLE_IF(NUM_NAMED_ARGS != 0)>
-constexpr auto make_format_args(T&... args)
-    -> detail::format_arg_store<Context, sizeof...(T), NUM_NAMED_ARGS, DESC> {
-  return {args...};
-}
-#endif
-
-/**
- * Returns a named argument to be used in a formatting function.
- * It should only be used in a call to a formatting function or
- * `dynamic_format_arg_store::push_back`.
- *
- * **Example**:
- *
- *     fmt::print("The answer is {answer}.", fmt::arg("answer", 42));
- */
-template <typename Char, typename T>
-inline auto arg(const Char* name, const T& arg) -> detail::named_arg<Char, T> {
-  static_assert(!detail::is_named_arg<T>(), "nested named arguments");
-  return {name, arg};
-}
-FMT_END_EXPORT
-
-/// An alias for `basic_format_args<format_context>`.
-// A separate type would result in shorter symbols but break ABI compatibility
-// between clang and gcc on ARM (#1919).
-FMT_EXPORT using format_args = basic_format_args<format_context>;
-
-// We cannot use enum classes as bit fields because of a gcc bug, so we put them
-// in namespaces instead (https://gcc.gnu.org/bugzilla/show_bug.cgi?id=61414).
-// Additionally, if an underlying type is specified, older gcc incorrectly warns
-// that the type is too small. Both bugs are fixed in gcc 9.3.
-#if FMT_GCC_VERSION && FMT_GCC_VERSION < 903
-#  define FMT_ENUM_UNDERLYING_TYPE(type)
-#else
-#  define FMT_ENUM_UNDERLYING_TYPE(type) : type
-#endif
-namespace align {
-enum type FMT_ENUM_UNDERLYING_TYPE(unsigned char){none, left, right, center,
-                                                  numeric};
-}
-using align_t = align::type;
-namespace sign {
-enum type FMT_ENUM_UNDERLYING_TYPE(unsigned char){none, minus, plus, space};
-}
-using sign_t = sign::type;
-
-namespace detail {
-
-template <typename Char>
-using unsigned_char = typename conditional_t<std::is_integral<Char>::value,
-                                             std::make_unsigned<Char>,
-                                             type_identity<unsigned>>::type;
-
-// Character (code unit) type is erased to prevent template bloat.
-struct fill_t {
- private:
-  enum { max_size = 4 };
-  char data_[max_size] = {' '};
-  unsigned char size_ = 1;
-
- public:
-  template <typename Char>
-  FMT_CONSTEXPR void operator=(basic_string_view<Char> s) {
-    auto size = s.size();
-    size_ = static_cast<unsigned char>(size);
-    if (size == 1) {
-      unsigned uchar = static_cast<unsigned_char<Char>>(s[0]);
-      data_[0] = static_cast<char>(uchar);
-      data_[1] = static_cast<char>(uchar >> 8);
-      return;
-    }
-    FMT_ASSERT(size <= max_size, "invalid fill");
-    for (size_t i = 0; i < size; ++i) data_[i] = static_cast<char>(s[i]);
-  }
-
-  FMT_CONSTEXPR void operator=(char c) {
-    data_[0] = c;
-    size_ = 1;
-  }
-
-  constexpr auto size() const -> size_t { return size_; }
-
-  template <typename Char> constexpr auto get() const -> Char {
-    using uchar = unsigned char;
-    return static_cast<Char>(static_cast<uchar>(data_[0]) |
-                             (static_cast<uchar>(data_[1]) << 8));
-  }
-
-  template <typename Char, FMT_ENABLE_IF(std::is_same<Char, char>::value)>
-  constexpr auto data() const -> const Char* {
-    return data_;
-  }
-  template <typename Char, FMT_ENABLE_IF(!std::is_same<Char, char>::value)>
-  constexpr auto data() const -> const Char* {
-    return nullptr;
-  }
-};
-}  // namespace detail
-
-enum class presentation_type : unsigned char {
-  // Common specifiers:
-  none = 0,
-  debug = 1,   // '?'
-  string = 2,  // 's' (string, bool)
-
-  // Integral, bool and character specifiers:
-  dec = 3,  // 'd'
-  hex,      // 'x' or 'X'
-  oct,      // 'o'
-  bin,      // 'b' or 'B'
-  chr,      // 'c'
-
-  // String and pointer specifiers:
-  pointer = 3,  // 'p'
-
-  // Floating-point specifiers:
-  exp = 1,  // 'e' or 'E' (1 since there is no FP debug presentation)
-  fixed,    // 'f' or 'F'
-  general,  // 'g' or 'G'
-  hexfloat  // 'a' or 'A'
-};
-
-// Format specifiers for built-in and string types.
-struct format_specs {
-  int width;
-  int precision;
-  presentation_type type;
-  align_t align : 4;
-  sign_t sign : 3;
-  bool upper : 1;  // An uppercase version e.g. 'X' for 'x'.
-  bool alt : 1;    // Alternate form ('#').
-  bool localized : 1;
-  detail::fill_t fill;
-
-  constexpr format_specs()
-      : width(0),
-        precision(-1),
-        type(presentation_type::none),
-        align(align::none),
-        sign(sign::none),
-        upper(false),
-        alt(false),
-        localized(false) {}
-};
-
-namespace detail {
-
-enum class arg_id_kind { none, index, name };
-
-// An argument reference.
-template <typename Char> struct arg_ref {
-  FMT_CONSTEXPR arg_ref() : kind(arg_id_kind::none), val() {}
-
-  FMT_CONSTEXPR explicit arg_ref(int index)
-      : kind(arg_id_kind::index), val(index) {}
-  FMT_CONSTEXPR explicit arg_ref(basic_string_view<Char> name)
-      : kind(arg_id_kind::name), val(name) {}
-
-  FMT_CONSTEXPR auto operator=(int idx) -> arg_ref& {
-    kind = arg_id_kind::index;
-    val.index = idx;
-    return *this;
-  }
-
-  arg_id_kind kind;
-  union value {
-    FMT_CONSTEXPR value(int idx = 0) : index(idx) {}
-    FMT_CONSTEXPR value(basic_string_view<Char> n) : name(n) {}
-
-    int index;
-    basic_string_view<Char> name;
-  } val;
-};
-
-// Format specifiers with width and precision resolved at formatting rather
-// than parsing time to allow reusing the same parsed specifiers with
-// different sets of arguments (precompilation of format strings).
-template <typename Char = char> struct dynamic_format_specs : format_specs {
-  arg_ref<Char> width_ref;
-  arg_ref<Char> precision_ref;
-};
-
-// Converts a character to ASCII. Returns '\0' on conversion failure.
-template <typename Char, FMT_ENABLE_IF(std::is_integral<Char>::value)>
-constexpr auto to_ascii(Char c) -> char {
-  return c <= 0xff ? static_cast<char>(c) : '\0';
-}
-
-// Returns the number of code units in a code point or 1 on error.
-template <typename Char>
-FMT_CONSTEXPR auto code_point_length(const Char* begin) -> int {
-  if (const_check(sizeof(Char) != 1)) return 1;
-  auto c = static_cast<unsigned char>(*begin);
-  return static_cast<int>((0x3a55000000000000ull >> (2 * (c >> 3))) & 0x3) + 1;
-}
-
-// Return the result via the out param to workaround gcc bug 77539.
-template <bool IS_CONSTEXPR, typename T, typename Ptr = const T*>
-FMT_CONSTEXPR auto find(Ptr first, Ptr last, T value, Ptr& out) -> bool {
-  for (out = first; out != last; ++out) {
-    if (*out == value) return true;
-  }
-  return false;
-}
-
-template <>
-inline auto find<false, char>(const char* first, const char* last, char value,
-                              const char*& out) -> bool {
-  out =
-      static_cast<const char*>(memchr(first, value, to_unsigned(last - first)));
-  return out != nullptr;
-}
-
-// Parses the range [begin, end) as an unsigned integer. This function assumes
-// that the range is non-empty and the first character is a digit.
-template <typename Char>
-FMT_CONSTEXPR auto parse_nonnegative_int(const Char*& begin, const Char* end,
-                                         int error_value) noexcept -> int {
-  FMT_ASSERT(begin != end && '0' <= *begin && *begin <= '9', "");
-  unsigned value = 0, prev = 0;
-  auto p = begin;
-  do {
-    prev = value;
-    value = value * 10 + unsigned(*p - '0');
-    ++p;
-  } while (p != end && '0' <= *p && *p <= '9');
-  auto num_digits = p - begin;
-  begin = p;
-  int digits10 = static_cast<int>(sizeof(int) * CHAR_BIT * 3 / 10);
-  if (num_digits <= digits10) return static_cast<int>(value);
-  // Check for overflow.
-  unsigned max = INT_MAX;
-  return num_digits == digits10 + 1 &&
-                 prev * 10ull + unsigned(p[-1] - '0') <= max
-             ? static_cast<int>(value)
-             : error_value;
-}
-
-FMT_CONSTEXPR inline auto parse_align(char c) -> align_t {
-  switch (c) {
-  case '<':
-    return align::left;
-  case '>':
-    return align::right;
-  case '^':
-    return align::center;
-  }
-  return align::none;
-}
-
-template <typename Char> constexpr auto is_name_start(Char c) -> bool {
-  return ('a' <= c && c <= 'z') || ('A' <= c && c <= 'Z') || c == '_';
-}
-
-template <typename Char, typename Handler>
-FMT_CONSTEXPR auto do_parse_arg_id(const Char* begin, const Char* end,
-                                   Handler&& handler) -> const Char* {
-  Char c = *begin;
-  if (c >= '0' && c <= '9') {
-    int index = 0;
-    if (c != '0')
-      index = parse_nonnegative_int(begin, end, INT_MAX);
-    else
-      ++begin;
-    if (begin == end || (*begin != '}' && *begin != ':'))
-      report_error("invalid format string");
-    else
-      handler.on_index(index);
-    return begin;
-  }
-  if (!is_name_start(c)) {
-    report_error("invalid format string");
-    return begin;
-  }
-  auto it = begin;
-  do {
-    ++it;
-  } while (it != end && (is_name_start(*it) || ('0' <= *it && *it <= '9')));
-  handler.on_name({begin, to_unsigned(it - begin)});
-  return it;
-}
-
-template <typename Char, typename Handler>
-FMT_CONSTEXPR auto parse_arg_id(const Char* begin, const Char* end,
-                                Handler&& handler) -> const Char* {
-  FMT_ASSERT(begin != end, "");
-  Char c = *begin;
-  if (c != '}' && c != ':') return do_parse_arg_id(begin, end, handler);
-  handler.on_auto();
-  return begin;
-}
-
-template <typename Char> struct dynamic_spec_id_handler {
-  basic_format_parse_context<Char>& ctx;
-  arg_ref<Char>& ref;
-
-  FMT_CONSTEXPR void on_auto() {
-    int id = ctx.next_arg_id();
-    ref = arg_ref<Char>(id);
-    ctx.check_dynamic_spec(id);
-  }
-  FMT_CONSTEXPR void on_index(int id) {
-    ref = arg_ref<Char>(id);
-    ctx.check_arg_id(id);
-    ctx.check_dynamic_spec(id);
-  }
-  FMT_CONSTEXPR void on_name(basic_string_view<Char> id) {
-    ref = arg_ref<Char>(id);
-    ctx.check_arg_id(id);
-  }
-};
-
-// Parses [integer | "{" [arg_id] "}"].
-template <typename Char>
-FMT_CONSTEXPR auto parse_dynamic_spec(const Char* begin, const Char* end,
-                                      int& value, arg_ref<Char>& ref,
-                                      basic_format_parse_context<Char>& ctx)
-    -> const Char* {
-  FMT_ASSERT(begin != end, "");
-  if ('0' <= *begin && *begin <= '9') {
-    int val = parse_nonnegative_int(begin, end, -1);
-    if (val != -1)
-      value = val;
-    else
-      report_error("number is too big");
-  } else if (*begin == '{') {
-    ++begin;
-    auto handler = dynamic_spec_id_handler<Char>{ctx, ref};
-    if (begin != end) begin = parse_arg_id(begin, end, handler);
-    if (begin != end && *begin == '}') return ++begin;
-    report_error("invalid format string");
-  }
-  return begin;
-}
-
-template <typename Char>
-FMT_CONSTEXPR auto parse_precision(const Char* begin, const Char* end,
-                                   int& value, arg_ref<Char>& ref,
-                                   basic_format_parse_context<Char>& ctx)
-    -> const Char* {
-  ++begin;
-  if (begin == end || *begin == '}') {
-    report_error("invalid precision");
-    return begin;
-  }
-  return parse_dynamic_spec(begin, end, value, ref, ctx);
-}
-
-enum class state { start, align, sign, hash, zero, width, precision, locale };
-
-// Parses standard format specifiers.
-template <typename Char>
-FMT_CONSTEXPR auto parse_format_specs(const Char* begin, const Char* end,
-                                      dynamic_format_specs<Char>& specs,
-                                      basic_format_parse_context<Char>& ctx,
-                                      type arg_type) -> const Char* {
-  auto c = '\0';
-  if (end - begin > 1) {
-    auto next = to_ascii(begin[1]);
-    c = parse_align(next) == align::none ? to_ascii(*begin) : '\0';
-  } else {
-    if (begin == end) return begin;
-    c = to_ascii(*begin);
-  }
-
-  struct {
-    state current_state = state::start;
-    FMT_CONSTEXPR void operator()(state s, bool valid = true) {
-      if (current_state >= s || !valid)
-        report_error("invalid format specifier");
-      current_state = s;
-    }
-  } enter_state;
-
-  using pres = presentation_type;
-  constexpr auto integral_set = sint_set | uint_set | bool_set | char_set;
-  struct {
-    const Char*& begin;
-    dynamic_format_specs<Char>& specs;
-    type arg_type;
-
-    FMT_CONSTEXPR auto operator()(pres pres_type, int set) -> const Char* {
-      if (!in(arg_type, set)) {
-        if (arg_type == type::none_type) return begin;
-        report_error("invalid format specifier");
-      }
-      specs.type = pres_type;
-      return begin + 1;
-    }
-  } parse_presentation_type{begin, specs, arg_type};
-
-  for (;;) {
-    switch (c) {
-    case '<':
-    case '>':
-    case '^':
-      enter_state(state::align);
-      specs.align = parse_align(c);
-      ++begin;
-      break;
-    case '+':
-    case '-':
-    case ' ':
-      if (arg_type == type::none_type) return begin;
-      enter_state(state::sign, in(arg_type, sint_set | float_set));
-      switch (c) {
-      case '+':
-        specs.sign = sign::plus;
-        break;
-      case '-':
-        specs.sign = sign::minus;
-        break;
-      case ' ':
-        specs.sign = sign::space;
-        break;
-      }
-      ++begin;
-      break;
-    case '#':
-      if (arg_type == type::none_type) return begin;
-      enter_state(state::hash, is_arithmetic_type(arg_type));
-      specs.alt = true;
-      ++begin;
-      break;
-    case '0':
-      enter_state(state::zero);
-      if (!is_arithmetic_type(arg_type)) {
-        if (arg_type == type::none_type) return begin;
-        report_error("format specifier requires numeric argument");
-      }
-      if (specs.align == align::none) {
-        // Ignore 0 if align is specified for compatibility with std::format.
-        specs.align = align::numeric;
-        specs.fill = '0';
-      }
-      ++begin;
-      break;
-    case '1':
-    case '2':
-    case '3':
-    case '4':
-    case '5':
-    case '6':
-    case '7':
-    case '8':
-    case '9':
-    case '{':
-      enter_state(state::width);
-      begin = parse_dynamic_spec(begin, end, specs.width, specs.width_ref, ctx);
-      break;
-    case '.':
-      if (arg_type == type::none_type) return begin;
-      enter_state(state::precision,
-                  in(arg_type, float_set | string_set | cstring_set));
-      begin = parse_precision(begin, end, specs.precision, specs.precision_ref,
-                              ctx);
-      break;
-    case 'L':
-      if (arg_type == type::none_type) return begin;
-      enter_state(state::locale, is_arithmetic_type(arg_type));
-      specs.localized = true;
-      ++begin;
-      break;
-    case 'd':
-      return parse_presentation_type(pres::dec, integral_set);
-    case 'X':
-      specs.upper = true;
-      FMT_FALLTHROUGH;
-    case 'x':
-      return parse_presentation_type(pres::hex, integral_set);
-    case 'o':
-      return parse_presentation_type(pres::oct, integral_set);
-    case 'B':
-      specs.upper = true;
-      FMT_FALLTHROUGH;
-    case 'b':
-      return parse_presentation_type(pres::bin, integral_set);
-    case 'E':
-      specs.upper = true;
-      FMT_FALLTHROUGH;
-    case 'e':
-      return parse_presentation_type(pres::exp, float_set);
-    case 'F':
-      specs.upper = true;
-      FMT_FALLTHROUGH;
-    case 'f':
-      return parse_presentation_type(pres::fixed, float_set);
-    case 'G':
-      specs.upper = true;
-      FMT_FALLTHROUGH;
-    case 'g':
-      return parse_presentation_type(pres::general, float_set);
-    case 'A':
-      specs.upper = true;
-      FMT_FALLTHROUGH;
-    case 'a':
-      return parse_presentation_type(pres::hexfloat, float_set);
-    case 'c':
-      if (arg_type == type::bool_type) report_error("invalid format specifier");
-      return parse_presentation_type(pres::chr, integral_set);
-    case 's':
-      return parse_presentation_type(pres::string,
-                                     bool_set | string_set | cstring_set);
-    case 'p':
-      return parse_presentation_type(pres::pointer, pointer_set | cstring_set);
-    case '?':
-      return parse_presentation_type(pres::debug,
-                                     char_set | string_set | cstring_set);
-    case '}':
-      return begin;
-    default: {
-      if (*begin == '}') return begin;
-      // Parse fill and alignment.
-      auto fill_end = begin + code_point_length(begin);
-      if (end - fill_end <= 0) {
-        report_error("invalid format specifier");
-        return begin;
-      }
-      if (*begin == '{') {
-        report_error("invalid fill character '{'");
-        return begin;
-      }
-      auto align = parse_align(to_ascii(*fill_end));
-      enter_state(state::align, align != align::none);
-      specs.fill =
-          basic_string_view<Char>(begin, to_unsigned(fill_end - begin));
-      specs.align = align;
-      begin = fill_end + 1;
-    }
-    }
-    if (begin == end) return begin;
-    c = to_ascii(*begin);
-  }
-}
-
-template <typename Char, typename Handler>
-FMT_CONSTEXPR auto parse_replacement_field(const Char* begin, const Char* end,
-                                           Handler&& handler) -> const Char* {
-  struct id_adapter {
-    Handler& handler;
-    int arg_id;
-
-    FMT_CONSTEXPR void on_auto() { arg_id = handler.on_arg_id(); }
-    FMT_CONSTEXPR void on_index(int id) { arg_id = handler.on_arg_id(id); }
-    FMT_CONSTEXPR void on_name(basic_string_view<Char> id) {
-      arg_id = handler.on_arg_id(id);
-    }
-  };
-
-  ++begin;
-  if (begin == end) return handler.on_error("invalid format string"), end;
-  if (*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, 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) {
-  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* from, const Char* to) {
-      if (from == to) return;
-      for (;;) {
-        const Char* p = nullptr;
-        if (!find<IS_CONSTEXPR>(from, to, Char('}'), p))
-          return handler_.on_text(from, to);
-        ++p;
-        if (p == to || *p != '}')
-          return handler_.on_error("unmatched '}' in format string");
-        handler_.on_text(from, p);
-        from = p + 1;
-      }
-    }
-    Handler& handler_;
-  } write = {handler};
-  while (begin != end) {
-    // Doing two passes with memchr (one for '{' and another for '}') is up to
-    // 2.5x faster than the naive one-pass implementation on big format strings.
-    const Char* p = begin;
-    if (*begin != '{' && !find<IS_CONSTEXPR>(begin + 1, end, Char('{'), p))
-      return write(begin, end);
-    write(begin, p);
-    begin = parse_replacement_field(p, end, handler);
-  }
-}
-
-template <typename T, bool = is_named_arg<T>::value> struct strip_named_arg {
-  using type = T;
-};
-template <typename T> struct strip_named_arg<T, true> {
-  using type = remove_cvref_t<decltype(T::value)>;
-};
-
-template <typename T, typename ParseContext>
-FMT_VISIBILITY("hidden")  // Suppress an ld warning on macOS (#3769).
-FMT_CONSTEXPR auto parse_format_specs(ParseContext& ctx)
-    -> decltype(ctx.begin()) {
-  using char_type = typename ParseContext::char_type;
-  using context = buffered_context<char_type>;
-  using mapped_type = conditional_t<
-      mapped_type_constant<T, context>::value != type::custom_type,
-      decltype(arg_mapper<context>().map(std::declval<const T&>())),
-      typename strip_named_arg<T>::type>;
-#if defined(__cpp_if_constexpr)
-  if constexpr (std::is_default_constructible<
-                    formatter<mapped_type, char_type>>::value) {
-    return formatter<mapped_type, char_type>().parse(ctx);
-  } else {
-    type_is_unformattable_for<T, char_type> _;
-    return ctx.begin();
-  }
-#else
-  return formatter<mapped_type, char_type>().parse(ctx);
-#endif
-}
-
-// Checks char specs and returns true iff the presentation type is char-like.
-FMT_CONSTEXPR inline auto check_char_specs(const format_specs& specs) -> bool {
-  if (specs.type != presentation_type::none &&
-      specs.type != presentation_type::chr &&
-      specs.type != presentation_type::debug) {
-    return false;
-  }
-  if (specs.align == align::numeric || specs.sign != sign::none || specs.alt)
-    report_error("invalid format specifier for char");
-  return true;
-}
-
-#if FMT_USE_NONTYPE_TEMPLATE_ARGS
-template <int N, typename T, typename... Args, typename Char>
-constexpr auto get_arg_index_by_name(basic_string_view<Char> name) -> int {
-  if constexpr (is_statically_named_arg<T>()) {
-    if (name == T::name) return N;
-  }
-  if constexpr (sizeof...(Args) > 0)
-    return get_arg_index_by_name<N + 1, Args...>(name);
-  (void)name;  // Workaround an MSVC bug about "unused" parameter.
-  return -1;
-}
-#endif
-
-template <typename... Args, typename Char>
-FMT_CONSTEXPR auto get_arg_index_by_name(basic_string_view<Char> name) -> int {
-#if FMT_USE_NONTYPE_TEMPLATE_ARGS
-  if constexpr (sizeof...(Args) > 0)
-    return get_arg_index_by_name<0, Args...>(name);
-#endif
-  (void)name;
-  return -1;
-}
-
-template <typename Char, typename... Args> class format_string_checker {
- private:
-  using parse_context_type = compile_parse_context<Char>;
-  static constexpr int num_args = sizeof...(Args);
-
-  // Format specifier parsing function.
-  // In the future basic_format_parse_context will replace compile_parse_context
-  // here and will use is_constant_evaluated and downcasting to access the data
-  // needed for compile-time checks: https://godbolt.org/z/GvWzcTjh1.
-  using parse_func = const Char* (*)(parse_context_type&);
-
-  type types_[num_args > 0 ? static_cast<size_t>(num_args) : 1];
-  parse_context_type context_;
-  parse_func parse_funcs_[num_args > 0 ? static_cast<size_t>(num_args) : 1];
-
- public:
-  explicit FMT_CONSTEXPR format_string_checker(basic_string_view<Char> fmt)
-      : types_{mapped_type_constant<Args, buffered_context<Char>>::value...},
-        context_(fmt, num_args, types_),
-        parse_funcs_{&parse_format_specs<Args, parse_context_type>...} {}
-
-  FMT_CONSTEXPR void on_text(const Char*, const Char*) {}
-
-  FMT_CONSTEXPR auto on_arg_id() -> int { return context_.next_arg_id(); }
-  FMT_CONSTEXPR auto on_arg_id(int id) -> int {
-    return context_.check_arg_id(id), id;
-  }
-  FMT_CONSTEXPR auto on_arg_id(basic_string_view<Char> id) -> int {
-#if FMT_USE_NONTYPE_TEMPLATE_ARGS
-    auto index = get_arg_index_by_name<Args...>(id);
-    if (index < 0) on_error("named argument is not found");
-    return index;
-#else
-    (void)id;
-    on_error("compile-time checks for named arguments require C++20 support");
-    return 0;
-#endif
-  }
-
-  FMT_CONSTEXPR void on_replacement_field(int id, const Char* begin) {
-    on_format_specs(id, begin, begin);  // Call parse() on empty specs.
-  }
-
-  FMT_CONSTEXPR auto on_format_specs(int id, const Char* begin, const Char*)
-      -> const Char* {
-    context_.advance_to(begin);
-    // id >= 0 check is a workaround for gcc 10 bug (#2065).
-    return id >= 0 && id < num_args ? parse_funcs_[id](context_) : begin;
-  }
-
-  FMT_NORETURN FMT_CONSTEXPR void on_error(const char* message) {
-    report_error(message);
-  }
-};
-
-// A base class for compile-time strings.
-struct compile_string {};
-
-template <typename S>
-using is_compile_string = std::is_base_of<compile_string, S>;
-
-// Reports a compile-time error if S is not a valid format string.
-template <typename..., typename S, FMT_ENABLE_IF(!is_compile_string<S>::value)>
-FMT_ALWAYS_INLINE void check_format_string(const S&) {
-#ifdef FMT_ENFORCE_COMPILE_STRING
-  static_assert(is_compile_string<S>::value,
-                "FMT_ENFORCE_COMPILE_STRING requires all format strings to use "
-                "FMT_STRING.");
-#endif
-}
-template <typename... Args, typename S,
-          FMT_ENABLE_IF(is_compile_string<S>::value)>
-void check_format_string(S format_str) {
-  using char_t = typename S::char_type;
-  FMT_CONSTEXPR auto s = basic_string_view<char_t>(format_str);
-  using checker = format_string_checker<char_t, remove_cvref_t<Args>...>;
-  FMT_CONSTEXPR bool error = (parse_format_string<true>(s, checker(s)), true);
-  ignore_unused(error);
-}
-
-// Report truncation to prevent silent data loss.
-inline void report_truncation(bool truncated) {
-  if (truncated) report_error("output is truncated");
-}
-
-// Use vformat_args and avoid type_identity to keep symbols short and workaround
-// a GCC <= 4.8 bug.
-template <typename Char = char> struct vformat_args {
-  using type = basic_format_args<buffered_context<Char>>;
-};
-template <> struct vformat_args<char> {
-  using type = format_args;
-};
-
-template <typename Char>
-void vformat_to(buffer<Char>& buf, basic_string_view<Char> fmt,
-                typename vformat_args<Char>::type args, locale_ref loc = {});
-
-FMT_API void vprint_mojibake(FILE*, string_view, format_args, bool = false);
-#ifndef _WIN32
-inline void vprint_mojibake(FILE*, string_view, format_args, bool) {}
-#endif
-
-template <typename T, typename Char, type TYPE> struct native_formatter {
- private:
-  dynamic_format_specs<Char> specs_;
-
- public:
-  using nonlocking = void;
-
-  template <typename ParseContext>
-  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> const Char* {
-    if (ctx.begin() == ctx.end() || *ctx.begin() == '}') return ctx.begin();
-    auto end = parse_format_specs(ctx.begin(), ctx.end(), specs_, ctx, TYPE);
-    if (const_check(TYPE == type::char_type)) check_char_specs(specs_);
-    return end;
-  }
-
-  template <type U = TYPE,
-            FMT_ENABLE_IF(U == type::string_type || U == type::cstring_type ||
-                          U == type::char_type)>
-  FMT_CONSTEXPR void set_debug_format(bool set = true) {
-    specs_.type = set ? presentation_type::debug : presentation_type::none;
-  }
-
-  template <typename FormatContext>
-  FMT_CONSTEXPR auto format(const T& val, FormatContext& ctx) const
-      -> decltype(ctx.out());
-};
-}  // namespace detail
-
-FMT_BEGIN_EXPORT
-
-// A formatter specialization for natively supported types.
-template <typename T, typename Char>
-struct formatter<T, Char,
-                 enable_if_t<detail::type_constant<T, Char>::value !=
-                             detail::type::custom_type>>
-    : detail::native_formatter<T, Char, detail::type_constant<T, Char>::value> {
-};
-
-template <typename Char = char> struct runtime_format_string {
-  basic_string_view<Char> str;
-};
-
-/// A compile-time format string.
-template <typename Char, typename... Args> class basic_format_string {
- private:
-  basic_string_view<Char> str_;
-
- public:
-  template <
-      typename S,
-      FMT_ENABLE_IF(
-          std::is_convertible<const S&, basic_string_view<Char>>::value ||
-          (detail::is_compile_string<S>::value &&
-           std::is_constructible<basic_string_view<Char>, const S&>::value))>
-  FMT_CONSTEVAL FMT_ALWAYS_INLINE basic_format_string(const S& s) : str_(s) {
-    static_assert(
-        detail::count<
-            (std::is_base_of<detail::view, remove_reference_t<Args>>::value &&
-             std::is_reference<Args>::value)...>() == 0,
-        "passing views as lvalues is disallowed");
-#if FMT_USE_CONSTEVAL
-    if constexpr (detail::count_named_args<Args...>() ==
-                  detail::count_statically_named_args<Args...>()) {
-      using checker =
-          detail::format_string_checker<Char, remove_cvref_t<Args>...>;
-      detail::parse_format_string<true>(str_, checker(s));
-    }
-#else
-    detail::check_format_string<Args...>(s);
-#endif
-  }
-  basic_format_string(runtime_format_string<Char> fmt) : str_(fmt.str) {}
-
-  FMT_ALWAYS_INLINE operator basic_string_view<Char>() const { return str_; }
-  auto get() const -> basic_string_view<Char> { return str_; }
-};
-
-#if FMT_GCC_VERSION && FMT_GCC_VERSION < 409
-// Workaround broken conversion on older gcc.
-template <typename...> using format_string = string_view;
-inline auto runtime(string_view s) -> string_view { return s; }
-#else
-template <typename... Args>
-using format_string = basic_format_string<char, type_identity_t<Args>...>;
-/**
- * Creates a runtime format string.
- *
- * **Example**:
- *
- *     // Check format string at runtime instead of compile-time.
- *     fmt::print(fmt::runtime("{:d}"), "I am not a number");
- */
-inline auto runtime(string_view s) -> runtime_format_string<> { return {{s}}; }
-#endif
-
-/// Formats a string and writes the output to `out`.
-template <typename OutputIt,
-          FMT_ENABLE_IF(detail::is_output_iterator<remove_cvref_t<OutputIt>,
-                                                   char>::value)>
-auto vformat_to(OutputIt&& out, string_view fmt, format_args args)
-    -> remove_cvref_t<OutputIt> {
-  auto&& buf = detail::get_buffer<char>(out);
-  detail::vformat_to(buf, fmt, args, {});
-  return detail::get_iterator(buf, out);
-}
-
-/**
- * Formats `args` according to specifications in `fmt`, writes the result to
- * the output iterator `out` and returns the iterator past the end of the output
- * range. `format_to` does not append a terminating null character.
- *
- * **Example**:
- *
- *     auto out = std::vector<char>();
- *     fmt::format_to(std::back_inserter(out), "{}", 42);
- */
-template <typename OutputIt, typename... T,
-          FMT_ENABLE_IF(detail::is_output_iterator<remove_cvref_t<OutputIt>,
-                                                   char>::value)>
-FMT_INLINE auto format_to(OutputIt&& out, format_string<T...> fmt, T&&... args)
-    -> remove_cvref_t<OutputIt> {
-  return vformat_to(FMT_FWD(out), fmt, fmt::make_format_args(args...));
-}
-
-template <typename OutputIt> struct format_to_n_result {
-  /// Iterator past the end of the output range.
-  OutputIt out;
-  /// Total (not truncated) output size.
-  size_t size;
-};
-
-template <typename OutputIt, typename... T,
-          FMT_ENABLE_IF(detail::is_output_iterator<OutputIt, char>::value)>
-auto vformat_to_n(OutputIt out, size_t n, string_view fmt, format_args args)
-    -> format_to_n_result<OutputIt> {
-  using traits = detail::fixed_buffer_traits;
-  auto buf = detail::iterator_buffer<OutputIt, char, traits>(out, n);
-  detail::vformat_to(buf, fmt, args, {});
-  return {buf.out(), buf.count()};
-}
-
-/**
- * Formats `args` according to specifications in `fmt`, writes up to `n`
- * characters of the result to the output iterator `out` and returns the total
- * (not truncated) output size and the iterator past the end of the output
- * range. `format_to_n` does not append a terminating null character.
- */
-template <typename OutputIt, typename... T,
-          FMT_ENABLE_IF(detail::is_output_iterator<OutputIt, char>::value)>
-FMT_INLINE auto format_to_n(OutputIt out, size_t n, format_string<T...> fmt,
-                            T&&... args) -> format_to_n_result<OutputIt> {
-  return vformat_to_n(out, n, fmt, fmt::make_format_args(args...));
-}
-
-template <typename OutputIt, typename Sentinel = OutputIt>
-struct format_to_result {
-  /// Iterator pointing to just after the last successful write in the range.
-  OutputIt out;
-  /// Specifies if the output was truncated.
-  bool truncated;
-
-  FMT_CONSTEXPR operator OutputIt&() & {
-    detail::report_truncation(truncated);
-    return out;
-  }
-  FMT_CONSTEXPR operator const OutputIt&() const& {
-    detail::report_truncation(truncated);
-    return out;
-  }
-  FMT_CONSTEXPR operator OutputIt&&() && {
-    detail::report_truncation(truncated);
-    return static_cast<OutputIt&&>(out);
-  }
-};
-
-template <size_t N>
-auto vformat_to(char (&out)[N], string_view fmt, format_args args)
-    -> format_to_result<char*> {
-  auto result = vformat_to_n(out, N, fmt, args);
-  return {result.out, result.size > N};
-}
-
-template <size_t N, typename... T>
-FMT_INLINE auto format_to(char (&out)[N], format_string<T...> fmt, T&&... args)
-    -> format_to_result<char*> {
-  auto result = fmt::format_to_n(out, N, fmt, static_cast<T&&>(args)...);
-  return {result.out, result.size > N};
-}
-
-/// Returns the number of chars in the output of `format(fmt, args...)`.
-template <typename... T>
-FMT_NODISCARD FMT_INLINE auto formatted_size(format_string<T...> fmt,
-                                             T&&... args) -> size_t {
-  auto buf = detail::counting_buffer<>();
-  detail::vformat_to<char>(buf, fmt, fmt::make_format_args(args...), {});
-  return buf.count();
-}
-
-FMT_API void vprint(string_view fmt, format_args args);
-FMT_API void vprint(FILE* f, string_view fmt, format_args args);
-FMT_API void vprint_buffered(FILE* f, string_view fmt, format_args args);
-FMT_API void vprintln(FILE* f, string_view fmt, format_args args);
-
-/**
- * Formats `args` according to specifications in `fmt` and writes the output
- * to `stdout`.
- *
- * **Example**:
- *
- *     fmt::print("The answer is {}.", 42);
- */
-template <typename... T>
-FMT_INLINE void print(format_string<T...> fmt, T&&... args) {
-  const auto& vargs = fmt::make_format_args(args...);
-  if (!detail::use_utf8()) return detail::vprint_mojibake(stdout, fmt, vargs);
-  return detail::is_locking<T...>() ? vprint_buffered(stdout, fmt, vargs)
-                                    : vprint(fmt, vargs);
-}
-
-/**
- * Formats `args` according to specifications in `fmt` and writes the
- * output to the file `f`.
- *
- * **Example**:
- *
- *     fmt::print(stderr, "Don't {}!", "panic");
- */
-template <typename... T>
-FMT_INLINE void print(FILE* f, format_string<T...> fmt, T&&... args) {
-  const auto& vargs = fmt::make_format_args(args...);
-  if (!detail::use_utf8()) return detail::vprint_mojibake(f, fmt, vargs);
-  return detail::is_locking<T...>() ? vprint_buffered(f, fmt, vargs)
-                                    : vprint(f, fmt, vargs);
-}
-
-/// Formats `args` according to specifications in `fmt` and writes the output
-/// to the file `f` followed by a newline.
-template <typename... T>
-FMT_INLINE void println(FILE* f, format_string<T...> fmt, T&&... args) {
-  const auto& vargs = fmt::make_format_args(args...);
-  return detail::use_utf8() ? vprintln(f, fmt, vargs)
-                            : detail::vprint_mojibake(f, fmt, vargs, true);
-}
-
-/// Formats `args` according to specifications in `fmt` and writes the output
-/// to `stdout` followed by a newline.
-template <typename... T>
-FMT_INLINE void println(format_string<T...> fmt, T&&... args) {
-  return fmt::println(stdout, fmt, static_cast<T&&>(args)...);
-}
-
-FMT_END_EXPORT
-FMT_GCC_PRAGMA("GCC pop_options")
-FMT_END_NAMESPACE
-
-#ifdef FMT_HEADER_ONLY
-#  include "format.h"
-#endif
-#endif  // FMT_BASE_H_
diff --git a/src/fmt/chrono.h b/src/fmt/chrono.h
index c93123fd33..9d54574e16 100644
--- a/src/fmt/chrono.h
+++ b/src/fmt/chrono.h
@@ -8,19 +8,17 @@
 #ifndef FMT_CHRONO_H_
 #define FMT_CHRONO_H_
 
-#ifndef FMT_MODULE
-#  include <algorithm>
-#  include <chrono>
-#  include <cmath>    // std::isfinite
-#  include <cstring>  // std::memcpy
-#  include <ctime>
-#  include <iterator>
-#  include <locale>
-#  include <ostream>
-#  include <type_traits>
-#endif
+#include <algorithm>
+#include <chrono>
+#include <cmath>    // std::isfinite
+#include <cstring>  // std::memcpy
+#include <ctime>
+#include <iterator>
+#include <locale>
+#include <ostream>
+#include <type_traits>
 
-#include "format.h"
+#include "ostream.h"  // formatbuf
 
 FMT_BEGIN_NAMESPACE
 
@@ -96,8 +94,10 @@ FMT_CONSTEXPR auto lossless_integral_conversion(const From from, int& ec)
   return static_cast<To>(from);
 }
 
-/// Converts From to To, without loss. If the dynamic value of from
-/// can't be converted to To without loss, ec is set.
+/**
+ * converts From to To, without loss. If the dynamic value of from
+ * can't be converted to To without loss, ec is set.
+ */
 template <typename To, typename From,
           FMT_ENABLE_IF(!std::is_same<From, To>::value &&
                         std::numeric_limits<From>::is_signed !=
@@ -185,7 +185,9 @@ FMT_CONSTEXPR auto safe_float_conversion(const From from, int& ec) -> To {
   return from;
 }
 
-/// Safe duration cast between integral durations
+/**
+ * safe duration cast between integral durations
+ */
 template <typename To, typename FromRep, typename FromPeriod,
           FMT_ENABLE_IF(std::is_integral<FromRep>::value),
           FMT_ENABLE_IF(std::is_integral<typename To::rep>::value)>
@@ -235,7 +237,9 @@ auto safe_duration_cast(std::chrono::duration<FromRep, FromPeriod> from,
   return ec ? To() : To(tocount);
 }
 
-/// Safe duration_cast between floating point durations
+/**
+ * safe duration_cast between floating point durations
+ */
 template <typename To, typename FromRep, typename FromPeriod,
           FMT_ENABLE_IF(std::is_floating_point<FromRep>::value),
           FMT_ENABLE_IF(std::is_floating_point<typename To::rep>::value)>
@@ -325,39 +329,6 @@ inline auto localtime_s(...) -> null<> { return null<>(); }
 inline auto gmtime_r(...) -> null<> { return null<>(); }
 inline auto gmtime_s(...) -> null<> { return null<>(); }
 
-// It is defined here and not in ostream.h because the latter has expensive
-// includes.
-template <typename Streambuf> class formatbuf : public Streambuf {
- private:
-  using char_type = typename Streambuf::char_type;
-  using streamsize = decltype(std::declval<Streambuf>().sputn(nullptr, 0));
-  using int_type = typename Streambuf::int_type;
-  using traits_type = typename Streambuf::traits_type;
-
-  buffer<char_type>& buffer_;
-
- public:
-  explicit formatbuf(buffer<char_type>& buf) : buffer_(buf) {}
-
- protected:
-  // The put area is always empty. This makes the implementation simpler and has
-  // the advantage that the streambuf and the buffer are always in sync and
-  // sputc never writes into uninitialized memory. A disadvantage is that each
-  // call to sputc always results in a (virtual) call to overflow. There is no
-  // disadvantage here for sputn since this always results in a call to xsputn.
-
-  auto overflow(int_type ch) -> int_type override {
-    if (!traits_type::eq_int_type(ch, traits_type::eof()))
-      buffer_.push_back(static_cast<char_type>(ch));
-    return ch;
-  }
-
-  auto xsputn(const char_type* s, streamsize count) -> streamsize override {
-    buffer_.append(s, s + count);
-    return count;
-  }
-};
-
 inline auto get_classic_locale() -> const std::locale& {
   static const auto& locale = std::locale::classic();
   return locale;
@@ -391,12 +362,11 @@ void write_codecvt(codecvt_result<CodeUnit>& out, string_view in_buf,
 template <typename OutputIt>
 auto write_encoded_tm_str(OutputIt out, string_view in, const std::locale& loc)
     -> OutputIt {
-  if (detail::use_utf8() && loc != get_classic_locale()) {
+  if (detail::is_utf8() && loc != get_classic_locale()) {
     // char16_t and char32_t codecvts are broken in MSVC (linkage errors) and
     // gcc-4.
-#if FMT_MSC_VERSION != 0 ||  \
-    (defined(__GLIBCXX__) && \
-     (!defined(_GLIBCXX_USE_DUAL_ABI) || _GLIBCXX_USE_DUAL_ABI == 0))
+#if FMT_MSC_VERSION != 0 || \
+    (defined(__GLIBCXX__) && !defined(_GLIBCXX_USE_DUAL_ABI))
     // The _GLIBCXX_USE_DUAL_ABI macro is always defined in libstdc++ from gcc-5
     // and newer.
     using code_unit = wchar_t;
@@ -412,9 +382,9 @@ auto write_encoded_tm_str(OutputIt out, string_view in, const std::locale& loc)
         to_utf8<code_unit, basic_memory_buffer<char, unit_t::max_size * 4>>();
     if (!u.convert({unit.buf, to_unsigned(unit.end - unit.buf)}))
       FMT_THROW(format_error("failed to format time"));
-    return copy<char>(u.c_str(), u.c_str() + u.size(), out);
+    return copy_str<char>(u.c_str(), u.c_str() + u.size(), out);
   }
-  return copy<char>(in.data(), in.data() + in.size(), out);
+  return copy_str<char>(in.data(), in.data() + in.size(), out);
 }
 
 template <typename Char, typename OutputIt,
@@ -423,7 +393,7 @@ auto write_tm_str(OutputIt out, string_view sv, const std::locale& loc)
     -> OutputIt {
   codecvt_result<Char> unit;
   write_codecvt(unit, sv, loc);
-  return copy<Char>(unit.buf, unit.end, out);
+  return copy_str<Char>(unit.buf, unit.end, out);
 }
 
 template <typename Char, typename OutputIt,
@@ -512,9 +482,9 @@ auto to_time_t(
 FMT_BEGIN_EXPORT
 
 /**
- * Converts given time since epoch as `std::time_t` value into calendar time,
- * expressed in local time. Unlike `std::localtime`, this function is
- * thread-safe on most platforms.
+  Converts given time since epoch as ``std::time_t`` value into calendar time,
+  expressed in local time. Unlike ``std::localtime``, this function is
+  thread-safe on most platforms.
  */
 inline auto localtime(std::time_t time) -> std::tm {
   struct dispatcher {
@@ -561,9 +531,9 @@ inline auto localtime(std::chrono::local_time<Duration> time) -> std::tm {
 #endif
 
 /**
- * Converts given time since epoch as `std::time_t` value into calendar time,
- * expressed in Coordinated Universal Time (UTC). Unlike `std::gmtime`, this
- * function is thread-safe on most platforms.
+  Converts given time since epoch as ``std::time_t`` value into calendar time,
+  expressed in Coordinated Universal Time (UTC). Unlike ``std::gmtime``, this
+  function is thread-safe on most platforms.
  */
 inline auto gmtime(std::time_t time) -> std::tm {
   struct dispatcher {
@@ -676,10 +646,12 @@ enum class numeric_system {
 
 // Glibc extensions for formatting numeric values.
 enum class pad_type {
-  // Pad a numeric result string with zeros (the default).
-  zero,
+  unspecified,
   // Do not pad a numeric result string.
   none,
+  // Pad a numeric result string with zeros even if the conversion specifier
+  // character uses space-padding by default.
+  zero,
   // Pad a numeric result string with spaces.
   space,
 };
@@ -687,7 +659,7 @@ enum class pad_type {
 template <typename OutputIt>
 auto write_padding(OutputIt out, pad_type pad, int width) -> OutputIt {
   if (pad == pad_type::none) return out;
-  return detail::fill_n(out, width, pad == pad_type::space ? ' ' : '0');
+  return std::fill_n(out, width, pad == pad_type::space ? ' ' : '0');
 }
 
 template <typename OutputIt>
@@ -703,8 +675,8 @@ FMT_CONSTEXPR auto parse_chrono_format(const Char* begin, const Char* end,
   if (begin == end || *begin == '}') return begin;
   if (*begin != '%') FMT_THROW(format_error("invalid format"));
   auto ptr = begin;
+  pad_type pad = pad_type::unspecified;
   while (ptr != end) {
-    pad_type pad = pad_type::zero;
     auto c = *ptr;
     if (c == '}') break;
     if (c != '%') {
@@ -724,6 +696,10 @@ FMT_CONSTEXPR auto parse_chrono_format(const Char* begin, const Char* end,
       pad = pad_type::none;
       ++ptr;
       break;
+    case '0':
+      pad = pad_type::zero;
+      ++ptr;
+      break;
     }
     if (ptr == end) FMT_THROW(format_error("invalid format"));
     c = *ptr++;
@@ -783,22 +759,22 @@ FMT_CONSTEXPR auto parse_chrono_format(const Char* begin, const Char* end,
       break;
     // Day of the year/month:
     case 'U':
-      handler.on_dec0_week_of_year(numeric_system::standard, pad);
+      handler.on_dec0_week_of_year(numeric_system::standard);
       break;
     case 'W':
-      handler.on_dec1_week_of_year(numeric_system::standard, pad);
+      handler.on_dec1_week_of_year(numeric_system::standard);
       break;
     case 'V':
-      handler.on_iso_week_of_year(numeric_system::standard, pad);
+      handler.on_iso_week_of_year(numeric_system::standard);
       break;
     case 'j':
       handler.on_day_of_year();
       break;
     case 'd':
-      handler.on_day_of_month(numeric_system::standard, pad);
+      handler.on_day_of_month(numeric_system::standard);
       break;
     case 'e':
-      handler.on_day_of_month(numeric_system::standard, pad_type::space);
+      handler.on_day_of_month_space(numeric_system::standard);
       break;
     // Hour, minute, second:
     case 'H':
@@ -895,19 +871,19 @@ FMT_CONSTEXPR auto parse_chrono_format(const Char* begin, const Char* end,
         handler.on_dec_month(numeric_system::alternative);
         break;
       case 'U':
-        handler.on_dec0_week_of_year(numeric_system::alternative, pad);
+        handler.on_dec0_week_of_year(numeric_system::alternative);
         break;
       case 'W':
-        handler.on_dec1_week_of_year(numeric_system::alternative, pad);
+        handler.on_dec1_week_of_year(numeric_system::alternative);
         break;
       case 'V':
-        handler.on_iso_week_of_year(numeric_system::alternative, pad);
+        handler.on_iso_week_of_year(numeric_system::alternative);
         break;
       case 'd':
-        handler.on_day_of_month(numeric_system::alternative, pad);
+        handler.on_day_of_month(numeric_system::alternative);
         break;
       case 'e':
-        handler.on_day_of_month(numeric_system::alternative, pad_type::space);
+        handler.on_day_of_month_space(numeric_system::alternative);
         break;
       case 'w':
         handler.on_dec0_weekday(numeric_system::alternative);
@@ -960,19 +936,12 @@ template <typename Derived> struct null_chrono_spec_handler {
   FMT_CONSTEXPR void on_abbr_month() { unsupported(); }
   FMT_CONSTEXPR void on_full_month() { unsupported(); }
   FMT_CONSTEXPR void on_dec_month(numeric_system) { unsupported(); }
-  FMT_CONSTEXPR void on_dec0_week_of_year(numeric_system, pad_type) {
-    unsupported();
-  }
-  FMT_CONSTEXPR void on_dec1_week_of_year(numeric_system, pad_type) {
-    unsupported();
-  }
-  FMT_CONSTEXPR void on_iso_week_of_year(numeric_system, pad_type) {
-    unsupported();
-  }
+  FMT_CONSTEXPR void on_dec0_week_of_year(numeric_system) { unsupported(); }
+  FMT_CONSTEXPR void on_dec1_week_of_year(numeric_system) { unsupported(); }
+  FMT_CONSTEXPR void on_iso_week_of_year(numeric_system) { unsupported(); }
   FMT_CONSTEXPR void on_day_of_year() { unsupported(); }
-  FMT_CONSTEXPR void on_day_of_month(numeric_system, pad_type) {
-    unsupported();
-  }
+  FMT_CONSTEXPR void on_day_of_month(numeric_system) { unsupported(); }
+  FMT_CONSTEXPR void on_day_of_month_space(numeric_system) { unsupported(); }
   FMT_CONSTEXPR void on_24_hour(numeric_system) { unsupported(); }
   FMT_CONSTEXPR void on_12_hour(numeric_system) { unsupported(); }
   FMT_CONSTEXPR void on_minute(numeric_system) { unsupported(); }
@@ -1010,11 +979,12 @@ struct tm_format_checker : null_chrono_spec_handler<tm_format_checker> {
   FMT_CONSTEXPR void on_abbr_month() {}
   FMT_CONSTEXPR void on_full_month() {}
   FMT_CONSTEXPR void on_dec_month(numeric_system) {}
-  FMT_CONSTEXPR void on_dec0_week_of_year(numeric_system, pad_type) {}
-  FMT_CONSTEXPR void on_dec1_week_of_year(numeric_system, pad_type) {}
-  FMT_CONSTEXPR void on_iso_week_of_year(numeric_system, pad_type) {}
+  FMT_CONSTEXPR void on_dec0_week_of_year(numeric_system) {}
+  FMT_CONSTEXPR void on_dec1_week_of_year(numeric_system) {}
+  FMT_CONSTEXPR void on_iso_week_of_year(numeric_system) {}
   FMT_CONSTEXPR void on_day_of_year() {}
-  FMT_CONSTEXPR void on_day_of_month(numeric_system, pad_type) {}
+  FMT_CONSTEXPR void on_day_of_month(numeric_system) {}
+  FMT_CONSTEXPR void on_day_of_month_space(numeric_system) {}
   FMT_CONSTEXPR void on_24_hour(numeric_system, pad_type) {}
   FMT_CONSTEXPR void on_12_hour(numeric_system, pad_type) {}
   FMT_CONSTEXPR void on_minute(numeric_system, pad_type) {}
@@ -1091,10 +1061,9 @@ inline auto to_nonnegative_int(T value, Int upper) -> Int {
 }
 template <typename T, typename Int, FMT_ENABLE_IF(!std::is_integral<T>::value)>
 inline auto to_nonnegative_int(T value, Int upper) -> Int {
-  auto int_value = static_cast<Int>(value);
-  if (int_value < 0 || value > static_cast<T>(upper))
+  if (value < 0 || value > static_cast<T>(upper))
     FMT_THROW(format_error("invalid value"));
-  return int_value;
+  return static_cast<Int>(value);
 }
 
 constexpr auto pow10(std::uint32_t n) -> long long {
@@ -1146,27 +1115,22 @@ void write_fractional_seconds(OutputIt& out, Duration d, int precision = -1) {
     if (std::ratio_less<typename subsecond_precision::period,
                         std::chrono::seconds::period>::value) {
       *out++ = '.';
-      out = detail::fill_n(out, leading_zeroes, '0');
+      out = std::fill_n(out, leading_zeroes, '0');
       out = format_decimal<Char>(out, n, num_digits).end;
     }
-  } else if (precision > 0) {
+  } else {
     *out++ = '.';
     leading_zeroes = (std::min)(leading_zeroes, precision);
+    out = std::fill_n(out, leading_zeroes, '0');
     int remaining = precision - leading_zeroes;
-    out = detail::fill_n(out, leading_zeroes, '0');
-    if (remaining < num_digits) {
-      int num_truncated_digits = num_digits - remaining;
-      n /= to_unsigned(detail::pow10(to_unsigned(num_truncated_digits)));
-      if (n) {
-        out = format_decimal<Char>(out, n, remaining).end;
-      }
+    if (remaining != 0 && remaining < num_digits) {
+      n /= to_unsigned(detail::pow10(to_unsigned(num_digits - remaining)));
+      out = format_decimal<Char>(out, n, remaining).end;
       return;
     }
-    if (n) {
-      out = format_decimal<Char>(out, n, num_digits).end;
-      remaining -= num_digits;
-    }
-    out = detail::fill_n(out, remaining, '0');
+    out = format_decimal<Char>(out, n, num_digits).end;
+    remaining -= num_digits;
+    out = std::fill_n(out, remaining, '0');
   }
 }
 
@@ -1317,8 +1281,7 @@ class tm_writer {
     }
     uint32_or_64_or_128_t<long long> n = to_unsigned(year);
     const int num_digits = count_digits(n);
-    if (width > num_digits)
-      out_ = detail::fill_n(out_, width - num_digits, '0');
+    if (width > num_digits) out_ = std::fill_n(out_, width - num_digits, '0');
     out_ = format_decimal<Char>(out_, n, num_digits).end;
   }
   void write_year(long long year) {
@@ -1401,7 +1364,7 @@ class tm_writer {
   auto out() const -> OutputIt { return out_; }
 
   FMT_CONSTEXPR void on_text(const Char* begin, const Char* end) {
-    out_ = copy<Char>(begin, end, out_);
+    out_ = copy_str<Char>(begin, end, out_);
   }
 
   void on_abbr_weekday() {
@@ -1448,7 +1411,7 @@ class tm_writer {
       *out_++ = ' ';
       on_abbr_month();
       *out_++ = ' ';
-      on_day_of_month(numeric_system::standard, pad_type::space);
+      on_day_of_month_space(numeric_system::standard);
       *out_++ = ' ';
       on_iso_time();
       *out_++ = ' ';
@@ -1474,7 +1437,7 @@ class tm_writer {
     write_digit2_separated(buf, to_unsigned(tm_mon() + 1),
                            to_unsigned(tm_mday()),
                            to_unsigned(split_year_lower(tm_year())), '/');
-    out_ = copy<Char>(std::begin(buf), std::end(buf), out_);
+    out_ = copy_str<Char>(std::begin(buf), std::end(buf), out_);
   }
   void on_iso_date() {
     auto year = tm_year();
@@ -1490,7 +1453,7 @@ class tm_writer {
     write_digit2_separated(buf + 2, static_cast<unsigned>(year % 100),
                            to_unsigned(tm_mon() + 1), to_unsigned(tm_mday()),
                            '-');
-    out_ = copy<Char>(std::begin(buf) + offset, std::end(buf), out_);
+    out_ = copy_str<Char>(std::begin(buf) + offset, std::end(buf), out_);
   }
 
   void on_utc_offset(numeric_system ns) { format_utc_offset_impl(tm_, ns); }
@@ -1535,26 +1498,24 @@ class tm_writer {
     format_localized('m', 'O');
   }
 
-  void on_dec0_week_of_year(numeric_system ns, pad_type pad) {
+  void on_dec0_week_of_year(numeric_system ns) {
     if (is_classic_ || ns == numeric_system::standard)
-      return write2((tm_yday() + days_per_week - tm_wday()) / days_per_week,
-                    pad);
+      return write2((tm_yday() + days_per_week - tm_wday()) / days_per_week);
     format_localized('U', 'O');
   }
-  void on_dec1_week_of_year(numeric_system ns, pad_type pad) {
+  void on_dec1_week_of_year(numeric_system ns) {
     if (is_classic_ || ns == numeric_system::standard) {
       auto wday = tm_wday();
       write2((tm_yday() + days_per_week -
               (wday == 0 ? (days_per_week - 1) : (wday - 1))) /
-                 days_per_week,
-             pad);
+             days_per_week);
     } else {
       format_localized('W', 'O');
     }
   }
-  void on_iso_week_of_year(numeric_system ns, pad_type pad) {
+  void on_iso_week_of_year(numeric_system ns) {
     if (is_classic_ || ns == numeric_system::standard)
-      return write2(tm_iso_week_of_year(), pad);
+      return write2(tm_iso_week_of_year());
     format_localized('V', 'O');
   }
 
@@ -1568,11 +1529,20 @@ class tm_writer {
     write1(yday / 100);
     write2(yday % 100);
   }
-  void on_day_of_month(numeric_system ns, pad_type pad) {
-    if (is_classic_ || ns == numeric_system::standard)
-      return write2(tm_mday(), pad);
+  void on_day_of_month(numeric_system ns) {
+    if (is_classic_ || ns == numeric_system::standard) return write2(tm_mday());
     format_localized('d', 'O');
   }
+  void on_day_of_month_space(numeric_system ns) {
+    if (is_classic_ || ns == numeric_system::standard) {
+      auto mday = to_unsigned(tm_mday()) % 100;
+      const char* d2 = digits2(mday);
+      *out_++ = mday < 10 ? ' ' : d2[0];
+      *out_++ = d2[1];
+    } else {
+      format_localized('e', 'O');
+    }
+  }
 
   void on_24_hour(numeric_system ns, pad_type pad) {
     if (is_classic_ || ns == numeric_system::standard)
@@ -1616,7 +1586,7 @@ class tm_writer {
       char buf[8];
       write_digit2_separated(buf, to_unsigned(tm_hour12()),
                              to_unsigned(tm_min()), to_unsigned(tm_sec()), ':');
-      out_ = copy<Char>(std::begin(buf), std::end(buf), out_);
+      out_ = copy_str<Char>(std::begin(buf), std::end(buf), out_);
       *out_++ = ' ';
       on_am_pm();
     } else {
@@ -1631,7 +1601,7 @@ class tm_writer {
   void on_iso_time() {
     on_24_hour_time();
     *out_++ = ':';
-    on_second(numeric_system::standard, pad_type::zero);
+    on_second(numeric_system::standard, pad_type::unspecified);
   }
 
   void on_am_pm() {
@@ -1730,10 +1700,10 @@ auto format_duration_value(OutputIt out, Rep val, int) -> OutputIt {
 template <typename Char, typename Rep, typename OutputIt,
           FMT_ENABLE_IF(std::is_floating_point<Rep>::value)>
 auto format_duration_value(OutputIt out, Rep val, int precision) -> OutputIt {
-  auto specs = format_specs();
+  auto specs = format_specs<Char>();
   specs.precision = precision;
-  specs.type =
-      precision >= 0 ? presentation_type::fixed : presentation_type::general;
+  specs.type = precision >= 0 ? presentation_type::fixed_lower
+                              : presentation_type::general_lower;
   return write<Char>(out, val, specs);
 }
 
@@ -1774,10 +1744,8 @@ class get_locale {
 
  public:
   get_locale(bool localized, locale_ref loc) : has_locale_(localized) {
-#ifndef FMT_STATIC_THOUSANDS_SEPARATOR
     if (localized)
       ::new (&locale_) std::locale(loc.template get<std::locale>());
-#endif
   }
   ~get_locale() {
     if (has_locale_) locale_.~locale();
@@ -1872,7 +1840,7 @@ struct chrono_formatter {
     }
   }
 
-  void write(Rep value, int width, pad_type pad = pad_type::zero) {
+  void write(Rep value, int width, pad_type pad = pad_type::unspecified) {
     write_sign();
     if (isnan(value)) return write_nan();
     uint32_or_64_or_128_t<int> n =
@@ -1922,10 +1890,11 @@ struct chrono_formatter {
   void on_iso_week_based_year() {}
   void on_iso_week_based_short_year() {}
   void on_dec_month(numeric_system) {}
-  void on_dec0_week_of_year(numeric_system, pad_type) {}
-  void on_dec1_week_of_year(numeric_system, pad_type) {}
-  void on_iso_week_of_year(numeric_system, pad_type) {}
-  void on_day_of_month(numeric_system, pad_type) {}
+  void on_dec0_week_of_year(numeric_system) {}
+  void on_dec1_week_of_year(numeric_system) {}
+  void on_iso_week_of_year(numeric_system) {}
+  void on_day_of_month(numeric_system) {}
+  void on_day_of_month_space(numeric_system) {}
 
   void on_day_of_year() {
     if (handle_nan_inf()) return;
@@ -2005,7 +1974,7 @@ struct chrono_formatter {
     on_24_hour_time();
     *out++ = ':';
     if (handle_nan_inf()) return;
-    on_second(numeric_system::standard, pad_type::zero);
+    on_second(numeric_system::standard, pad_type::unspecified);
   }
 
   void on_am_pm() {
@@ -2028,215 +1997,53 @@ struct chrono_formatter {
 
 #if defined(__cpp_lib_chrono) && __cpp_lib_chrono >= 201907
 using weekday = std::chrono::weekday;
-using day = std::chrono::day;
-using month = std::chrono::month;
-using year = std::chrono::year;
-using year_month_day = std::chrono::year_month_day;
 #else
 // A fallback version of weekday.
 class weekday {
  private:
-  unsigned char value_;
+  unsigned char value;
 
  public:
   weekday() = default;
-  constexpr explicit weekday(unsigned wd) noexcept
-      : value_(static_cast<unsigned char>(wd != 7 ? wd : 0)) {}
-  constexpr auto c_encoding() const noexcept -> unsigned { return value_; }
+  explicit constexpr weekday(unsigned wd) noexcept
+      : value(static_cast<unsigned char>(wd != 7 ? wd : 0)) {}
+  constexpr auto c_encoding() const noexcept -> unsigned { return value; }
 };
 
-class day {
- private:
-  unsigned char value_;
-
- public:
-  day() = default;
-  constexpr explicit day(unsigned d) noexcept
-      : value_(static_cast<unsigned char>(d)) {}
-  constexpr explicit operator unsigned() const noexcept { return value_; }
-};
-
-class month {
- private:
-  unsigned char value_;
-
- public:
-  month() = default;
-  constexpr explicit month(unsigned m) noexcept
-      : value_(static_cast<unsigned char>(m)) {}
-  constexpr explicit operator unsigned() const noexcept { return value_; }
-};
-
-class year {
- private:
-  int value_;
-
- public:
-  year() = default;
-  constexpr explicit year(int y) noexcept : value_(y) {}
-  constexpr explicit operator int() const noexcept { return value_; }
-};
-
-class year_month_day {
- private:
-  fmt::year year_;
-  fmt::month month_;
-  fmt::day day_;
-
- public:
-  year_month_day() = default;
-  constexpr year_month_day(const year& y, const month& m, const day& d) noexcept
-      : year_(y), month_(m), day_(d) {}
-  constexpr auto year() const noexcept -> fmt::year { return year_; }
-  constexpr auto month() const noexcept -> fmt::month { return month_; }
-  constexpr auto day() const noexcept -> fmt::day { return day_; }
-};
+class year_month_day {};
 #endif
 
-template <typename Char>
-struct formatter<weekday, Char> : private formatter<std::tm, Char> {
+// A rudimentary weekday formatter.
+template <typename Char> struct formatter<weekday, Char> {
  private:
-  bool localized_ = false;
-  bool use_tm_formatter_ = false;
+  bool localized = false;
 
  public:
   FMT_CONSTEXPR auto parse(basic_format_parse_context<Char>& ctx)
       -> decltype(ctx.begin()) {
-    auto it = ctx.begin(), end = ctx.end();
-    if (it != end && *it == 'L') {
-      ++it;
-      localized_ = true;
-      return it;
+    auto begin = ctx.begin(), end = ctx.end();
+    if (begin != end && *begin == 'L') {
+      ++begin;
+      localized = true;
     }
-    use_tm_formatter_ = it != end && *it != '}';
-    return use_tm_formatter_ ? formatter<std::tm, Char>::parse(ctx) : it;
+    return begin;
   }
 
   template <typename FormatContext>
   auto format(weekday wd, FormatContext& ctx) const -> decltype(ctx.out()) {
     auto time = std::tm();
     time.tm_wday = static_cast<int>(wd.c_encoding());
-    if (use_tm_formatter_) return formatter<std::tm, Char>::format(time, ctx);
-    detail::get_locale loc(localized_, ctx.locale());
+    detail::get_locale loc(localized, ctx.locale());
     auto w = detail::tm_writer<decltype(ctx.out()), Char>(loc, ctx.out(), time);
     w.on_abbr_weekday();
     return w.out();
   }
 };
 
-template <typename Char>
-struct formatter<day, Char> : private formatter<std::tm, Char> {
- private:
-  bool use_tm_formatter_ = false;
-
- public:
-  FMT_CONSTEXPR auto parse(basic_format_parse_context<Char>& ctx)
-      -> decltype(ctx.begin()) {
-    auto it = ctx.begin(), end = ctx.end();
-    use_tm_formatter_ = it != end && *it != '}';
-    return use_tm_formatter_ ? formatter<std::tm, Char>::parse(ctx) : it;
-  }
-
-  template <typename FormatContext>
-  auto format(day d, FormatContext& ctx) const -> decltype(ctx.out()) {
-    auto time = std::tm();
-    time.tm_mday = static_cast<int>(static_cast<unsigned>(d));
-    if (use_tm_formatter_) return formatter<std::tm, Char>::format(time, ctx);
-    detail::get_locale loc(false, ctx.locale());
-    auto w = detail::tm_writer<decltype(ctx.out()), Char>(loc, ctx.out(), time);
-    w.on_day_of_month(detail::numeric_system::standard, detail::pad_type::zero);
-    return w.out();
-  }
-};
-
-template <typename Char>
-struct formatter<month, Char> : private formatter<std::tm, Char> {
- private:
-  bool localized_ = false;
-  bool use_tm_formatter_ = false;
-
- public:
-  FMT_CONSTEXPR auto parse(basic_format_parse_context<Char>& ctx)
-      -> decltype(ctx.begin()) {
-    auto it = ctx.begin(), end = ctx.end();
-    if (it != end && *it == 'L') {
-      ++it;
-      localized_ = true;
-      return it;
-    }
-    use_tm_formatter_ = it != end && *it != '}';
-    return use_tm_formatter_ ? formatter<std::tm, Char>::parse(ctx) : it;
-  }
-
-  template <typename FormatContext>
-  auto format(month m, FormatContext& ctx) const -> decltype(ctx.out()) {
-    auto time = std::tm();
-    time.tm_mon = static_cast<int>(static_cast<unsigned>(m)) - 1;
-    if (use_tm_formatter_) return formatter<std::tm, Char>::format(time, ctx);
-    detail::get_locale loc(localized_, ctx.locale());
-    auto w = detail::tm_writer<decltype(ctx.out()), Char>(loc, ctx.out(), time);
-    w.on_abbr_month();
-    return w.out();
-  }
-};
-
-template <typename Char>
-struct formatter<year, Char> : private formatter<std::tm, Char> {
- private:
-  bool use_tm_formatter_ = false;
-
- public:
-  FMT_CONSTEXPR auto parse(basic_format_parse_context<Char>& ctx)
-      -> decltype(ctx.begin()) {
-    auto it = ctx.begin(), end = ctx.end();
-    use_tm_formatter_ = it != end && *it != '}';
-    return use_tm_formatter_ ? formatter<std::tm, Char>::parse(ctx) : it;
-  }
-
-  template <typename FormatContext>
-  auto format(year y, FormatContext& ctx) const -> decltype(ctx.out()) {
-    auto time = std::tm();
-    time.tm_year = static_cast<int>(y) - 1900;
-    if (use_tm_formatter_) return formatter<std::tm, Char>::format(time, ctx);
-    detail::get_locale loc(false, ctx.locale());
-    auto w = detail::tm_writer<decltype(ctx.out()), Char>(loc, ctx.out(), time);
-    w.on_year(detail::numeric_system::standard);
-    return w.out();
-  }
-};
-
-template <typename Char>
-struct formatter<year_month_day, Char> : private formatter<std::tm, Char> {
- private:
-  bool use_tm_formatter_ = false;
-
- public:
-  FMT_CONSTEXPR auto parse(basic_format_parse_context<Char>& ctx)
-      -> decltype(ctx.begin()) {
-    auto it = ctx.begin(), end = ctx.end();
-    use_tm_formatter_ = it != end && *it != '}';
-    return use_tm_formatter_ ? formatter<std::tm, Char>::parse(ctx) : it;
-  }
-
-  template <typename FormatContext>
-  auto format(year_month_day val, FormatContext& ctx) const
-      -> decltype(ctx.out()) {
-    auto time = std::tm();
-    time.tm_year = static_cast<int>(val.year()) - 1900;
-    time.tm_mon = static_cast<int>(static_cast<unsigned>(val.month())) - 1;
-    time.tm_mday = static_cast<int>(static_cast<unsigned>(val.day()));
-    if (use_tm_formatter_) return formatter<std::tm, Char>::format(time, ctx);
-    detail::get_locale loc(true, ctx.locale());
-    auto w = detail::tm_writer<decltype(ctx.out()), Char>(loc, ctx.out(), time);
-    w.on_iso_date();
-    return w.out();
-  }
-};
-
 template <typename Rep, typename Period, typename Char>
 struct formatter<std::chrono::duration<Rep, Period>, Char> {
  private:
-  format_specs specs_;
+  format_specs<Char> specs_;
   detail::arg_ref<Char> width_ref_;
   detail::arg_ref<Char> precision_ref_;
   bool localized_ = false;
@@ -2310,26 +2117,27 @@ struct formatter<std::chrono::time_point<std::chrono::system_clock, Duration>,
   template <typename FormatContext>
   auto format(std::chrono::time_point<std::chrono::system_clock, Duration> val,
               FormatContext& ctx) const -> decltype(ctx.out()) {
-    std::tm tm = gmtime(val);
     using period = typename Duration::period;
     if (detail::const_check(
-            period::num == 1 && period::den == 1 &&
-            !std::is_floating_point<typename Duration::rep>::value)) {
-      return formatter<std::tm, Char>::format(tm, ctx);
+            period::num != 1 || period::den != 1 ||
+            std::is_floating_point<typename Duration::rep>::value)) {
+      const auto epoch = val.time_since_epoch();
+      auto subsecs = detail::fmt_duration_cast<Duration>(
+          epoch - detail::fmt_duration_cast<std::chrono::seconds>(epoch));
+
+      if (subsecs.count() < 0) {
+        auto second =
+            detail::fmt_duration_cast<Duration>(std::chrono::seconds(1));
+        if (epoch.count() < ((Duration::min)() + second).count())
+          FMT_THROW(format_error("duration is too small"));
+        subsecs += second;
+        val -= second;
+      }
+
+      return formatter<std::tm, Char>::do_format(gmtime(val), ctx, &subsecs);
     }
-    Duration epoch = val.time_since_epoch();
-    Duration subsecs = detail::fmt_duration_cast<Duration>(
-        epoch - detail::fmt_duration_cast<std::chrono::seconds>(epoch));
-    if (subsecs.count() < 0) {
-      auto second =
-          detail::fmt_duration_cast<Duration>(std::chrono::seconds(1));
-      if (tm.tm_sec != 0)
-        --tm.tm_sec;
-      else
-        tm = gmtime(val - second);
-      subsecs += detail::fmt_duration_cast<Duration>(std::chrono::seconds(1));
-    }
-    return formatter<std::tm, Char>::do_format(tm, ctx, &subsecs);
+
+    return formatter<std::tm, Char>::format(gmtime(val), ctx);
   }
 };
 
@@ -2377,7 +2185,7 @@ struct formatter<std::chrono::time_point<std::chrono::utc_clock, Duration>,
 
 template <typename Char> struct formatter<std::tm, Char> {
  private:
-  format_specs specs_;
+  format_specs<Char> specs_;
   detail::arg_ref<Char> width_ref_;
 
  protected:
diff --git a/src/fmt/color.h b/src/fmt/color.h
index f0e9dd94ef..464519e582 100644
--- a/src/fmt/color.h
+++ b/src/fmt/color.h
@@ -227,7 +227,7 @@ struct color_type {
 };
 }  // namespace detail
 
-/// A text style consisting of foreground and background colors and emphasis.
+/** A text style consisting of foreground and background colors and emphasis. */
 class text_style {
  public:
   FMT_CONSTEXPR text_style(emphasis em = emphasis()) noexcept
@@ -239,7 +239,7 @@ class text_style {
       foreground_color = rhs.foreground_color;
     } else if (rhs.set_foreground_color) {
       if (!foreground_color.is_rgb || !rhs.foreground_color.is_rgb)
-        report_error("can't OR a terminal color");
+        FMT_THROW(format_error("can't OR a terminal color"));
       foreground_color.value.rgb_color |= rhs.foreground_color.value.rgb_color;
     }
 
@@ -248,7 +248,7 @@ class text_style {
       background_color = rhs.background_color;
     } else if (rhs.set_background_color) {
       if (!background_color.is_rgb || !rhs.background_color.is_rgb)
-        report_error("can't OR a terminal color");
+        FMT_THROW(format_error("can't OR a terminal color"));
       background_color.value.rgb_color |= rhs.background_color.value.rgb_color;
     }
 
@@ -310,13 +310,13 @@ class text_style {
   emphasis ems;
 };
 
-/// Creates a text style from the foreground (text) color.
+/** Creates a text style from the foreground (text) color. */
 FMT_CONSTEXPR inline auto fg(detail::color_type foreground) noexcept
     -> text_style {
   return text_style(true, foreground);
 }
 
-/// Creates a text style from the background color.
+/** Creates a text style from the background color. */
 FMT_CONSTEXPR inline auto bg(detail::color_type background) noexcept
     -> text_style {
   return text_style(false, background);
@@ -391,7 +391,7 @@ template <typename Char> struct ansi_color_escape {
 
   FMT_CONSTEXPR auto begin() const noexcept -> const Char* { return buffer; }
   FMT_CONSTEXPR20 auto end() const noexcept -> const Char* {
-    return buffer + basic_string_view<Char>(buffer).size();
+    return buffer + std::char_traits<Char>::length(buffer);
   }
 
  private:
@@ -441,9 +441,9 @@ template <typename T> struct styled_arg : detail::view {
 };
 
 template <typename Char>
-void vformat_to(
-    buffer<Char>& buf, const text_style& ts, basic_string_view<Char> format_str,
-    basic_format_args<buffered_context<type_identity_t<Char>>> args) {
+void vformat_to(buffer<Char>& buf, const text_style& ts,
+                basic_string_view<Char> format_str,
+                basic_format_args<buffer_context<type_identity_t<Char>>> args) {
   bool has_style = false;
   if (ts.has_emphasis()) {
     has_style = true;
@@ -466,92 +466,121 @@ void vformat_to(
 
 }  // namespace detail
 
-inline void vprint(FILE* f, const text_style& ts, string_view fmt,
+inline void vprint(std::FILE* f, const text_style& ts, string_view fmt,
                    format_args args) {
+  // Legacy wide streams are not supported.
   auto buf = memory_buffer();
   detail::vformat_to(buf, ts, fmt, args);
-  print(f, FMT_STRING("{}"), string_view(buf.begin(), buf.size()));
+  if (detail::is_utf8()) {
+    detail::print(f, string_view(buf.begin(), buf.size()));
+    return;
+  }
+  buf.push_back('\0');
+  int result = std::fputs(buf.data(), f);
+  if (result < 0)
+    FMT_THROW(system_error(errno, FMT_STRING("cannot write to file")));
 }
 
 /**
- * Formats a string and prints it to the specified file stream using ANSI
- * escape sequences to specify text formatting.
- *
- * **Example**:
- *
- *     fmt::print(fmt::emphasis::bold | fg(fmt::color::red),
- *                "Elapsed time: {0:.2f} seconds", 1.23);
+  \rst
+  Formats a string and prints it to the specified file stream using ANSI
+  escape sequences to specify text formatting.
+
+  **Example**::
+
+    fmt::print(fmt::emphasis::bold | fg(fmt::color::red),
+               "Elapsed time: {0:.2f} seconds", 1.23);
+  \endrst
  */
-template <typename... T>
-void print(FILE* f, const text_style& ts, format_string<T...> fmt,
-           T&&... args) {
-  vprint(f, ts, fmt, fmt::make_format_args(args...));
+template <typename S, typename... Args,
+          FMT_ENABLE_IF(detail::is_string<S>::value)>
+void print(std::FILE* f, const text_style& ts, const S& format_str,
+           const Args&... args) {
+  vprint(f, ts, format_str,
+         fmt::make_format_args<buffer_context<char_t<S>>>(args...));
 }
 
 /**
- * Formats a string and prints it to stdout using ANSI escape sequences to
- * specify text formatting.
- *
- * **Example**:
- *
- *     fmt::print(fmt::emphasis::bold | fg(fmt::color::red),
- *                "Elapsed time: {0:.2f} seconds", 1.23);
+  \rst
+  Formats a string and prints it to stdout using ANSI escape sequences to
+  specify text formatting.
+
+  **Example**::
+
+    fmt::print(fmt::emphasis::bold | fg(fmt::color::red),
+               "Elapsed time: {0:.2f} seconds", 1.23);
+  \endrst
  */
-template <typename... T>
-void print(const text_style& ts, format_string<T...> fmt, T&&... args) {
-  return print(stdout, ts, fmt, std::forward<T>(args)...);
+template <typename S, typename... Args,
+          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...);
 }
 
-inline auto vformat(const text_style& ts, string_view fmt, format_args args)
-    -> std::string {
-  auto buf = memory_buffer();
-  detail::vformat_to(buf, ts, fmt, args);
+template <typename S, typename Char = char_t<S>>
+inline auto vformat(
+    const text_style& ts, const S& format_str,
+    basic_format_args<buffer_context<type_identity_t<Char>>> args)
+    -> std::basic_string<Char> {
+  basic_memory_buffer<Char> buf;
+  detail::vformat_to(buf, ts, detail::to_string_view(format_str), args);
   return fmt::to_string(buf);
 }
 
 /**
- * Formats arguments and returns the result as a string using ANSI escape
- * sequences to specify text formatting.
- *
- * **Example**:
- *
- * ```
- * #include <fmt/color.h>
- * std::string message = fmt::format(fmt::emphasis::bold | fg(fmt::color::red),
- *                                   "The answer is {}", 42);
- * ```
- */
-template <typename... T>
-inline auto format(const text_style& ts, format_string<T...> fmt, T&&... args)
-    -> std::string {
-  return fmt::vformat(ts, fmt, fmt::make_format_args(args...));
+  \rst
+  Formats arguments and returns the result as a string using ANSI
+  escape sequences to specify text formatting.
+
+  **Example**::
+
+    #include <fmt/color.h>
+    std::string message = fmt::format(fmt::emphasis::bold | fg(fmt::color::red),
+                                      "The answer is {}", 42);
+  \endrst
+*/
+template <typename S, typename... Args, typename Char = char_t<S>>
+inline auto format(const text_style& ts, const S& format_str,
+                   const Args&... args) -> std::basic_string<Char> {
+  return fmt::vformat(ts, detail::to_string_view(format_str),
+                      fmt::make_format_args<buffer_context<Char>>(args...));
 }
 
-/// Formats a string with the given text_style and writes the output to `out`.
-template <typename OutputIt,
-          FMT_ENABLE_IF(detail::is_output_iterator<OutputIt, char>::value)>
-auto vformat_to(OutputIt out, const text_style& ts, string_view fmt,
-                format_args args) -> OutputIt {
-  auto&& buf = detail::get_buffer<char>(out);
-  detail::vformat_to(buf, ts, fmt, args);
+/**
+  Formats a string with the given text_style and writes the output to ``out``.
+ */
+template <typename OutputIt, typename Char,
+          FMT_ENABLE_IF(detail::is_output_iterator<OutputIt, Char>::value)>
+auto vformat_to(OutputIt out, const text_style& ts,
+                basic_string_view<Char> format_str,
+                basic_format_args<buffer_context<type_identity_t<Char>>> args)
+    -> OutputIt {
+  auto&& buf = detail::get_buffer<Char>(out);
+  detail::vformat_to(buf, ts, format_str, args);
   return detail::get_iterator(buf, out);
 }
 
 /**
- * Formats arguments with the given text style, writes the result to the output
- * iterator `out` and returns the iterator past the end of the output range.
- *
- * **Example**:
- *
- *     std::vector<char> out;
- *     fmt::format_to(std::back_inserter(out),
- *                    fmt::emphasis::bold | fg(fmt::color::red), "{}", 42);
- */
-template <typename OutputIt, typename... T,
-          FMT_ENABLE_IF(detail::is_output_iterator<OutputIt, char>::value)>
-inline auto format_to(OutputIt out, const text_style& ts,
-                      format_string<T...> fmt, T&&... args) -> OutputIt {
-  return vformat_to(out, ts, fmt, fmt::make_format_args(args...));
+  \rst
+  Formats arguments with the given text_style, writes the result to the output
+  iterator ``out`` and returns the iterator past the end of the output range.
+
+  **Example**::
+
+    std::vector<char> out;
+    fmt::format_to(std::back_inserter(out),
+                   fmt::emphasis::bold | fg(fmt::color::red), "{}", 42);
+  \endrst
+*/
+template <
+    typename OutputIt, typename S, typename... Args,
+    bool enable = detail::is_output_iterator<OutputIt, char_t<S>>::value &&
+                  detail::is_string<S>::value>
+inline auto format_to(OutputIt out, const text_style& ts, const S& format_str,
+                      Args&&... args) ->
+    typename std::enable_if<enable, OutputIt>::type {
+  return vformat_to(out, ts, detail::to_string_view(format_str),
+                    fmt::make_format_args<buffer_context<char_t<S>>>(args...));
 }
 
 template <typename T, typename Char>
@@ -591,14 +620,16 @@ struct formatter<detail::styled_arg<T>, Char> : formatter<T, Char> {
 };
 
 /**
- * Returns an argument that will be formatted using ANSI escape sequences,
- * to be used in a formatting function.
- *
- * **Example**:
- *
- *     fmt::print("Elapsed time: {0:.2f} seconds",
- *                fmt::styled(1.23, fmt::fg(fmt::color::green) |
- *                                  fmt::bg(fmt::color::blue)));
+  \rst
+  Returns an argument that will be formatted using ANSI escape sequences,
+  to be used in a formatting function.
+
+  **Example**::
+
+    fmt::print("Elapsed time: {0:.2f} seconds",
+               fmt::styled(1.23, fmt::fg(fmt::color::green) |
+                                 fmt::bg(fmt::color::blue)));
+  \endrst
  */
 template <typename T>
 FMT_CONSTEXPR auto styled(const T& value, text_style ts)
diff --git a/src/fmt/compile.h b/src/fmt/compile.h
index b2afc2c309..71fa69c67e 100644
--- a/src/fmt/compile.h
+++ b/src/fmt/compile.h
@@ -8,41 +8,39 @@
 #ifndef FMT_COMPILE_H_
 #define FMT_COMPILE_H_
 
-#ifndef FMT_MODULE
-#  include <iterator>  // std::back_inserter
-#endif
-
 #include "format.h"
 
 FMT_BEGIN_NAMESPACE
-
-// A compile-time string which is compiled into fast formatting code.
-FMT_EXPORT class compiled_string {};
-
 namespace detail {
 
-template <typename T, typename InputIt>
-FMT_CONSTEXPR inline auto copy(InputIt begin, InputIt end, counting_iterator it)
-    -> counting_iterator {
+template <typename Char, typename InputIt>
+FMT_CONSTEXPR inline auto copy_str(InputIt begin, InputIt end,
+                                   counting_iterator it) -> counting_iterator {
   return it + (end - begin);
 }
 
+// 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> {};
 
 /**
- * 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);
+  \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
  */
 #if defined(__cpp_if_constexpr) && defined(__cpp_return_type_deduction)
-#  define FMT_COMPILE(s) FMT_STRING_IMPL(s, fmt::compiled_string, explicit)
+#  define FMT_COMPILE(s) \
+    FMT_STRING_IMPL(s, fmt::detail::compiled_string, explicit)
 #else
 #  define FMT_COMPILE(s) FMT_STRING(s)
 #endif
@@ -63,7 +61,8 @@ auto first(const T& value, const Tail&...) -> const T& {
   return value;
 }
 
-#if defined(__cpp_if_constexpr) && defined(__cpp_return_type_deduction)
+// LAMMPS customization: only use 'if constexpr' with C++17
+#if defined(__cpp_if_constexpr) && defined(__cpp_return_type_deduction) && (FMT_CPLUSPLUS >= 201703L)
 template <typename... Args> struct type_list {};
 
 // Returns a reference to the argument at index N from [first, rest...].
@@ -146,9 +145,9 @@ template <typename Char, typename T, int N> struct field {
   template <typename OutputIt, typename... Args>
   constexpr OutputIt format(OutputIt out, const Args&... args) const {
     const T& arg = get_arg_checked<T, N>(args...);
-    if constexpr (std::is_convertible<T, basic_string_view<Char>>::value) {
+    if constexpr (std::is_convertible_v<T, basic_string_view<Char>>) {
       auto s = basic_string_view<Char>(arg);
-      return copy<Char>(s.begin(), s.end(), out);
+      return copy_str<Char>(s.begin(), s.end(), out);
     }
     return write<Char>(out, arg);
   }
@@ -238,12 +237,13 @@ constexpr size_t parse_text(basic_string_view<Char> str, size_t pos) {
 }
 
 template <typename Args, size_t POS, int ID, typename S>
-constexpr auto compile_format_string(S fmt);
+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 fmt) {
-  if constexpr (POS != basic_string_view<typename S::char_type>(fmt).size()) {
-    constexpr auto tail = compile_format_string<Args, POS, ID>(fmt);
+constexpr auto parse_tail(T head, S format_str) {
+  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>())
       return tail;
@@ -314,13 +314,14 @@ struct field_type<T, enable_if_t<detail::is_named_arg<T>::value>> {
 
 template <typename T, typename Args, size_t END_POS, int ARG_INDEX, int NEXT_ID,
           typename S>
-constexpr auto parse_replacement_field_then_tail(S fmt) {
+constexpr auto parse_replacement_field_then_tail(S format_str) {
   using char_type = typename S::char_type;
-  constexpr auto str = basic_string_view<char_type>(fmt);
+  constexpr auto str = basic_string_view<char_type>(format_str);
   constexpr char_type c = END_POS != str.size() ? str[END_POS] : char_type();
   if constexpr (c == '}') {
     return parse_tail<Args, END_POS + 1, NEXT_ID>(
-        field<char_type, typename field_type<T>::type, ARG_INDEX>(), fmt);
+        field<char_type, typename field_type<T>::type, ARG_INDEX>(),
+        format_str);
   } else if constexpr (c != ':') {
     FMT_THROW(format_error("expected ':'"));
   } else {
@@ -333,7 +334,7 @@ constexpr auto parse_replacement_field_then_tail(S fmt) {
       return parse_tail<Args, result.end + 1, result.next_arg_id>(
           spec_field<char_type, typename field_type<T>::type, ARG_INDEX>{
               result.fmt},
-          fmt);
+          format_str);
     }
   }
 }
@@ -341,21 +342,22 @@ constexpr auto parse_replacement_field_then_tail(S fmt) {
 // 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>
-constexpr auto compile_format_string(S fmt) {
+constexpr auto compile_format_string(S format_str) {
   using char_type = typename S::char_type;
-  constexpr auto str = basic_string_view<char_type>(fmt);
+  constexpr auto str = basic_string_view<char_type>(format_str);
   if constexpr (str[POS] == '{') {
     if constexpr (POS + 1 == str.size())
       FMT_THROW(format_error("unmatched '{' in format string"));
     if constexpr (str[POS + 1] == '{') {
-      return parse_tail<Args, POS + 2, ID>(make_text(str, POS, 1), fmt);
+      return parse_tail<Args, POS + 2, ID>(make_text(str, POS, 1), format_str);
     } else if constexpr (str[POS + 1] == '}' || str[POS + 1] == ':') {
       static_assert(ID != manual_indexing_id,
                     "cannot switch from manual to automatic argument indexing");
       constexpr auto next_id =
           ID != manual_indexing_id ? ID + 1 : manual_indexing_id;
       return parse_replacement_field_then_tail<get_type<ID, Args>, Args,
-                                               POS + 1, ID, next_id>(fmt);
+                                               POS + 1, ID, next_id>(
+          format_str);
     } else {
       constexpr auto arg_id_result =
           parse_arg_id<ID>(str.data() + POS + 1, str.data() + str.size());
@@ -371,7 +373,7 @@ constexpr auto compile_format_string(S fmt) {
         return parse_replacement_field_then_tail<get_type<arg_index, Args>,
                                                  Args, arg_id_end_pos,
                                                  arg_index, manual_indexing_id>(
-            fmt);
+            format_str);
       } else if constexpr (arg_id_result.arg_id.kind == arg_id_kind::name) {
         constexpr auto arg_index =
             get_arg_index_by_name(arg_id_result.arg_id.val.name, Args{});
@@ -380,11 +382,11 @@ constexpr auto compile_format_string(S fmt) {
               ID != manual_indexing_id ? ID + 1 : manual_indexing_id;
           return parse_replacement_field_then_tail<
               decltype(get_type<arg_index, Args>::value), Args, arg_id_end_pos,
-              arg_index, next_id>(fmt);
+              arg_index, next_id>(format_str);
         } else if constexpr (c == '}') {
           return parse_tail<Args, arg_id_end_pos + 1, ID>(
               runtime_named_field<char_type>{arg_id_result.arg_id.val.name},
-              fmt);
+              format_str);
         } else if constexpr (c == ':') {
           return unknown_format();  // no type info for specs parsing
         }
@@ -393,26 +395,29 @@ constexpr auto compile_format_string(S fmt) {
   } else if constexpr (str[POS] == '}') {
     if constexpr (POS + 1 == str.size())
       FMT_THROW(format_error("unmatched '}' in format string"));
-    return parse_tail<Args, POS + 2, ID>(make_text(str, POS, 1), fmt);
+    return parse_tail<Args, POS + 2, ID>(make_text(str, POS, 1), format_str);
   } else {
     constexpr auto end = parse_text(str, POS + 1);
     if constexpr (end - POS > 1) {
-      return parse_tail<Args, end, ID>(make_text(str, POS, end - POS), fmt);
+      return parse_tail<Args, end, ID>(make_text(str, POS, end - POS),
+                                       format_str);
     } else {
-      return parse_tail<Args, end, ID>(code_unit<char_type>{str[POS]}, fmt);
+      return parse_tail<Args, end, ID>(code_unit<char_type>{str[POS]},
+                                       format_str);
     }
   }
 }
 
 template <typename... Args, typename S,
           FMT_ENABLE_IF(detail::is_compiled_string<S>::value)>
-constexpr auto compile(S fmt) {
-  constexpr auto str = basic_string_view<typename S::char_type>(fmt);
+constexpr auto compile(S format_str) {
+  constexpr auto str = basic_string_view<typename S::char_type>(format_str);
   if constexpr (str.size() == 0) {
     return detail::make_text(str, 0, 0);
   } else {
     constexpr auto result =
-        detail::compile_format_string<detail::type_list<Args...>, 0, 0>(fmt);
+        detail::compile_format_string<detail::type_list<Args...>, 0, 0>(
+            format_str);
     return result;
   }
 }
@@ -484,33 +489,35 @@ FMT_CONSTEXPR OutputIt format_to(OutputIt out, const S&, Args&&... args) {
 
 template <typename OutputIt, typename S, typename... Args,
           FMT_ENABLE_IF(detail::is_compiled_string<S>::value)>
-auto format_to_n(OutputIt out, size_t n, const S& fmt, Args&&... args)
+auto format_to_n(OutputIt out, size_t n, const S& format_str, Args&&... args)
     -> format_to_n_result<OutputIt> {
   using traits = detail::fixed_buffer_traits;
   auto buf = detail::iterator_buffer<OutputIt, char, traits>(out, n);
-  fmt::format_to(std::back_inserter(buf), fmt, std::forward<Args>(args)...);
+  fmt::format_to(std::back_inserter(buf), format_str,
+                 std::forward<Args>(args)...);
   return {buf.out(), buf.count()};
 }
 
 template <typename S, typename... Args,
           FMT_ENABLE_IF(detail::is_compiled_string<S>::value)>
-FMT_CONSTEXPR20 auto formatted_size(const S& fmt, const Args&... args)
+FMT_CONSTEXPR20 auto formatted_size(const S& format_str, const Args&... args)
     -> size_t {
-  return fmt::format_to(detail::counting_iterator(), fmt, args...).count();
+  return fmt::format_to(detail::counting_iterator(), format_str, args...)
+      .count();
 }
 
 template <typename S, typename... Args,
           FMT_ENABLE_IF(detail::is_compiled_string<S>::value)>
-void print(std::FILE* f, const S& fmt, const Args&... args) {
+void print(std::FILE* f, const S& format_str, const Args&... args) {
   memory_buffer buffer;
-  fmt::format_to(std::back_inserter(buffer), fmt, args...);
+  fmt::format_to(std::back_inserter(buffer), format_str, args...);
   detail::print(f, {buffer.data(), buffer.size()});
 }
 
 template <typename S, typename... Args,
           FMT_ENABLE_IF(detail::is_compiled_string<S>::value)>
-void print(const S& fmt, const Args&... args) {
-  print(stdout, fmt, args...);
+void print(const S& format_str, const Args&... args) {
+  print(stdout, format_str, args...);
 }
 
 #if FMT_USE_NONTYPE_TEMPLATE_ARGS
diff --git a/src/fmt/core.h b/src/fmt/core.h
index 8ca735f0c0..6a53b8c52c 100644
--- a/src/fmt/core.h
+++ b/src/fmt/core.h
@@ -1,5 +1,2963 @@
-// This file is only provided for compatibility and may be removed in future
-// versions. Use fmt/base.h if you don't need fmt::format and fmt/format.h
-// otherwise.
+// Formatting library for C++ - the core API for char/UTF-8
+//
+// Copyright (c) 2012 - present, Victor Zverovich
+// All rights reserved.
+//
+// For the license information refer to format.h.
 
-#include "format.h"
+#ifndef FMT_CORE_H_
+#define FMT_CORE_H_
+
+#include <cstddef>      // std::byte
+#include <cstdio>       // std::FILE
+#include <cstring>      // std::strlen
+#include <limits.h>     // CHAR_BIT
+#include <string>       // std::string
+#include <type_traits>  // std::enable_if
+
+// The fmt library version in the form major * 10000 + minor * 100 + patch.
+#define FMT_VERSION 100200
+
+#if defined(__clang__) && !defined(__ibmxl__)
+#  define FMT_CLANG_VERSION (__clang_major__ * 100 + __clang_minor__)
+#else
+#  define FMT_CLANG_VERSION 0
+#endif
+
+#if defined(__GNUC__) && !defined(__clang__) && !defined(__INTEL_COMPILER) && \
+    !defined(__NVCOMPILER)
+#  define FMT_GCC_VERSION (__GNUC__ * 100 + __GNUC_MINOR__)
+#else
+#  define FMT_GCC_VERSION 0
+#endif
+
+#ifndef FMT_GCC_PRAGMA
+// Workaround _Pragma bug https://gcc.gnu.org/bugzilla/show_bug.cgi?id=59884.
+#  if FMT_GCC_VERSION >= 504
+#    define FMT_GCC_PRAGMA(arg) _Pragma(arg)
+#  else
+#    define FMT_GCC_PRAGMA(arg)
+#  endif
+#endif
+
+#ifdef __ICL
+#  define FMT_ICC_VERSION __ICL
+#elif defined(__INTEL_COMPILER)
+#  define FMT_ICC_VERSION __INTEL_COMPILER
+#else
+#  define FMT_ICC_VERSION 0
+#endif
+
+#ifdef _MSC_VER
+#  define FMT_MSC_VERSION _MSC_VER
+#  define FMT_MSC_WARNING(...) __pragma(warning(__VA_ARGS__))
+#else
+#  define FMT_MSC_VERSION 0
+#  define FMT_MSC_WARNING(...)
+#endif
+
+#ifdef _GLIBCXX_RELEASE
+#  define FMT_GLIBCXX_RELEASE _GLIBCXX_RELEASE
+#else
+#  define FMT_GLIBCXX_RELEASE 0
+#endif
+
+#ifdef _MSVC_LANG
+#  define FMT_CPLUSPLUS _MSVC_LANG
+#else
+#  define FMT_CPLUSPLUS __cplusplus
+#endif
+
+#ifdef __has_feature
+#  define FMT_HAS_FEATURE(x) __has_feature(x)
+#else
+#  define FMT_HAS_FEATURE(x) 0
+#endif
+
+#if defined(__has_include) || FMT_ICC_VERSION >= 1600 || FMT_MSC_VERSION > 1900
+#  define FMT_HAS_INCLUDE(x) __has_include(x)
+#else
+#  define FMT_HAS_INCLUDE(x) 0
+#endif
+
+#ifdef __has_cpp_attribute
+#  define FMT_HAS_CPP_ATTRIBUTE(x) __has_cpp_attribute(x)
+#else
+#  define FMT_HAS_CPP_ATTRIBUTE(x) 0
+#endif
+
+#define FMT_HAS_CPP14_ATTRIBUTE(attribute) \
+  (FMT_CPLUSPLUS >= 201402L && FMT_HAS_CPP_ATTRIBUTE(attribute))
+
+#define FMT_HAS_CPP17_ATTRIBUTE(attribute) \
+  (FMT_CPLUSPLUS >= 201703L && FMT_HAS_CPP_ATTRIBUTE(attribute))
+
+#ifndef FMT_DEPRECATED
+#  if FMT_HAS_CPP14_ATTRIBUTE(deprecated) || FMT_MSC_VERSION >= 1900
+#    define FMT_DEPRECATED [[deprecated]]
+#  else
+#    if (defined(__GNUC__) && !defined(__LCC__)) || defined(__clang__)
+#      define FMT_DEPRECATED __attribute__((deprecated))
+#    elif FMT_MSC_VERSION
+#      define FMT_DEPRECATED __declspec(deprecated)
+#    else
+#      define FMT_DEPRECATED /* deprecated */
+#    endif
+#  endif
+#endif
+
+// Check if relaxed C++14 constexpr is supported.
+// GCC doesn't allow throw in constexpr until version 6 (bug 67371).
+#ifndef FMT_USE_CONSTEXPR
+#  if (FMT_HAS_FEATURE(cxx_relaxed_constexpr) || FMT_MSC_VERSION >= 1912 || \
+       (FMT_GCC_VERSION >= 600 && FMT_CPLUSPLUS >= 201402L)) &&             \
+      !FMT_ICC_VERSION && (!defined(__NVCC__) || FMT_CPLUSPLUS >= 202002L)
+#    define FMT_USE_CONSTEXPR 1
+#  else
+#    define FMT_USE_CONSTEXPR 0
+#  endif
+#endif
+#if FMT_USE_CONSTEXPR
+#  define FMT_CONSTEXPR constexpr
+#else
+#  define FMT_CONSTEXPR
+#endif
+
+#if (FMT_CPLUSPLUS >= 202002L ||                                \
+     (FMT_CPLUSPLUS >= 201709L && FMT_GCC_VERSION >= 1002)) &&  \
+    ((!FMT_GLIBCXX_RELEASE || FMT_GLIBCXX_RELEASE >= 10) &&     \
+     (!defined(_LIBCPP_VERSION) || _LIBCPP_VERSION >= 10000) && \
+     (!FMT_MSC_VERSION || FMT_MSC_VERSION >= 1928)) &&          \
+    defined(__cpp_lib_is_constant_evaluated)
+#  define FMT_CONSTEXPR20 constexpr
+#else
+#  define FMT_CONSTEXPR20
+#endif
+
+// Check if exceptions are disabled.
+#ifndef FMT_EXCEPTIONS
+#  if (defined(__GNUC__) && !defined(__EXCEPTIONS)) || \
+      (FMT_MSC_VERSION && !_HAS_EXCEPTIONS)
+#    define FMT_EXCEPTIONS 0
+#  else
+#    define FMT_EXCEPTIONS 1
+#  endif
+#endif
+
+// Disable [[noreturn]] on MSVC/NVCC because of bogus unreachable code warnings.
+#if FMT_EXCEPTIONS && FMT_HAS_CPP_ATTRIBUTE(noreturn) && !FMT_MSC_VERSION && \
+    !defined(__NVCC__)
+#  define FMT_NORETURN [[noreturn]]
+#else
+#  define FMT_NORETURN
+#endif
+
+#ifndef FMT_NODISCARD
+#  if FMT_HAS_CPP17_ATTRIBUTE(nodiscard)
+#    define FMT_NODISCARD [[nodiscard]]
+#  else
+#    define FMT_NODISCARD
+#  endif
+#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
+
+#ifdef _MSC_VER
+#  define FMT_UNCHECKED_ITERATOR(It) \
+    using _Unchecked_type = It  // Mark iterator as checked.
+#else
+#  define FMT_UNCHECKED_ITERATOR(It) using unchecked_type = It
+#endif
+
+// LAMMPS customization
+// use 'v10_lmp' namespace instead of 'v10' so that our
+// bundled copy does not collide with linking other code
+// using system wide installations which may be using
+// a different version.
+
+#ifndef FMT_BEGIN_NAMESPACE
+#  define FMT_BEGIN_NAMESPACE \
+    namespace fmt {           \
+    inline namespace v10_lmp {
+#  define FMT_END_NAMESPACE \
+    }                       \
+    }
+#endif
+
+#ifndef FMT_EXPORT
+#  define FMT_EXPORT
+#  define FMT_BEGIN_EXPORT
+#  define FMT_END_EXPORT
+#endif
+
+#if FMT_GCC_VERSION || FMT_CLANG_VERSION
+#  define FMT_VISIBILITY(value) __attribute__((visibility(value)))
+#else
+#  define FMT_VISIBILITY(value)
+#endif
+
+#if !defined(FMT_HEADER_ONLY) && defined(_WIN32)
+#  if defined(FMT_LIB_EXPORT)
+#    define FMT_API __declspec(dllexport)
+#  elif defined(FMT_SHARED)
+#    define FMT_API __declspec(dllimport)
+#  endif
+#elif defined(FMT_LIB_EXPORT) || defined(FMT_SHARED)
+#  define FMT_API FMT_VISIBILITY("default")
+#endif
+#ifndef FMT_API
+#  define FMT_API
+#endif
+
+#ifndef FMT_UNICODE
+#  define FMT_UNICODE !FMT_MSC_VERSION
+#endif
+
+#ifndef FMT_CONSTEVAL
+#  if ((FMT_GCC_VERSION >= 1000 || FMT_CLANG_VERSION >= 1101) && \
+       (!defined(__apple_build_version__) ||                     \
+        __apple_build_version__ >= 14000029L) &&                 \
+       FMT_CPLUSPLUS >= 202002L) ||                              \
+      (defined(__cpp_consteval) &&                               \
+       (!FMT_MSC_VERSION || FMT_MSC_VERSION >= 1929))
+// consteval is broken in MSVC before VS2019 version 16.10 and Apple clang
+// before 14.
+#    define FMT_CONSTEVAL consteval
+#    define FMT_HAS_CONSTEVAL
+#  else
+#    define FMT_CONSTEVAL
+#  endif
+#endif
+
+#ifndef FMT_USE_NONTYPE_TEMPLATE_ARGS
+#  if defined(__cpp_nontype_template_args) &&                  \
+      ((FMT_GCC_VERSION >= 903 && FMT_CPLUSPLUS >= 201709L) || \
+       __cpp_nontype_template_args >= 201911L) &&              \
+      !defined(__NVCOMPILER) && !defined(__LCC__)
+#    define FMT_USE_NONTYPE_TEMPLATE_ARGS 1
+#  else
+#    define FMT_USE_NONTYPE_TEMPLATE_ARGS 0
+#  endif
+#endif
+
+// GCC < 5 requires this-> in decltype.
+#ifndef FMT_DECLTYPE_THIS
+#  if FMT_GCC_VERSION && FMT_GCC_VERSION < 500
+#    define FMT_DECLTYPE_THIS this->
+#  else
+#    define FMT_DECLTYPE_THIS
+#  endif
+#endif
+
+// Enable minimal optimizations for more compact code in debug mode.
+FMT_GCC_PRAGMA("GCC push_options")
+#if !defined(__OPTIMIZE__) && !defined(__NVCOMPILER) && !defined(__LCC__) && \
+    !defined(__CUDACC__)
+FMT_GCC_PRAGMA("GCC optimize(\"Og\")")
+#endif
+
+FMT_BEGIN_NAMESPACE
+
+// Implementations of enable_if_t and other metafunctions for older systems.
+template <bool B, typename T = void>
+using enable_if_t = typename std::enable_if<B, T>::type;
+template <bool B, typename T, typename F>
+using conditional_t = typename std::conditional<B, T, F>::type;
+template <bool B> using bool_constant = std::integral_constant<bool, B>;
+template <typename T>
+using remove_reference_t = typename std::remove_reference<T>::type;
+template <typename T>
+using remove_const_t = typename std::remove_const<T>::type;
+template <typename T>
+using remove_cvref_t = typename std::remove_cv<remove_reference_t<T>>::type;
+template <typename T> struct type_identity {
+  using type = T;
+};
+template <typename T> using type_identity_t = typename type_identity<T>::type;
+template <typename T>
+using underlying_t = typename std::underlying_type<T>::type;
+
+#if FMT_GCC_VERSION && FMT_GCC_VERSION < 500
+// A workaround for gcc 4.8 to make void_t work in a SFINAE context.
+template <typename...> struct void_t_impl {
+  using type = void;
+};
+template <typename... T> using void_t = typename void_t_impl<T...>::type;
+#else
+template <typename...> using void_t = void;
+#endif
+
+struct monostate {
+  constexpr monostate() {}
+};
+
+// An implementation of back_insert_iterator to avoid dependency on <iterator>.
+template <typename Container> class back_insert_iterator {
+ private:
+  Container* container_;
+
+  friend auto get_container(back_insert_iterator it) -> Container& {
+    return *it.container_;
+  }
+
+ public:
+  using difference_type = ptrdiff_t;
+  FMT_UNCHECKED_ITERATOR(back_insert_iterator);
+
+  explicit back_insert_iterator(Container& c) : container_(&c) {}
+
+  auto operator=(const typename Container::value_type& value)
+      -> back_insert_iterator& {
+    container_->push_back(value);
+    return *this;
+  }
+  auto operator*() -> back_insert_iterator& { return *this; }
+  auto operator++() -> back_insert_iterator& { return *this; }
+  auto operator++(int) -> back_insert_iterator { return *this; }
+};
+
+template <typename Container>
+auto back_inserter(Container& c) -> back_insert_iterator<Container> {
+  return {c};
+}
+
+// An enable_if helper to be used in template parameters which results in much
+// shorter symbols: https://godbolt.org/z/sWw4vP. Extra parentheses are needed
+// to workaround a bug in MSVC 2019 (see #1140 and #1186).
+#ifdef FMT_DOC
+#  define FMT_ENABLE_IF(...)
+#else
+#  define FMT_ENABLE_IF(...) fmt::enable_if_t<(__VA_ARGS__), int> = 0
+#endif
+
+// This is defined in core.h instead of format.h to avoid injecting in std.
+// It is a template to avoid undesirable implicit conversions to std::byte.
+#ifdef __cpp_lib_byte
+template <typename T, FMT_ENABLE_IF(std::is_same<T, std::byte>::value)>
+inline auto format_as(T b) -> unsigned char {
+  return static_cast<unsigned char>(b);
+}
+#endif
+
+namespace detail {
+// Suppresses "unused variable" warnings with the method described in
+// https://herbsutter.com/2009/10/18/mailbag-shutting-up-compiler-warnings/.
+// (void)var does not work on many Intel compilers.
+template <typename... T> FMT_CONSTEXPR void ignore_unused(const T&...) {}
+
+constexpr FMT_INLINE auto is_constant_evaluated(
+    bool default_value = false) noexcept -> bool {
+// Workaround for incompatibility between libstdc++ consteval-based
+// std::is_constant_evaluated() implementation and clang-14:
+// https://github.com/fmtlib/fmt/issues/3247.
+#if FMT_CPLUSPLUS >= 202002L && FMT_GLIBCXX_RELEASE >= 12 && \
+    (FMT_CLANG_VERSION >= 1400 && FMT_CLANG_VERSION < 1500)
+  ignore_unused(default_value);
+  return __builtin_is_constant_evaluated();
+#elif defined(__cpp_lib_is_constant_evaluated)
+  ignore_unused(default_value);
+  return std::is_constant_evaluated();
+#else
+  return default_value;
+#endif
+}
+
+// Suppresses "conditional expression is constant" warnings.
+template <typename T> constexpr FMT_INLINE auto const_check(T value) -> T {
+  return value;
+}
+
+FMT_NORETURN FMT_API void assert_fail(const char* file, int line,
+                                      const char* message);
+
+#ifndef FMT_ASSERT
+#  ifdef NDEBUG
+// FMT_ASSERT is not empty to avoid -Wempty-body.
+#    define FMT_ASSERT(condition, message) \
+      fmt::detail::ignore_unused((condition), (message))
+#  else
+#    define FMT_ASSERT(condition, message)                                    \
+      ((condition) /* void() fails with -Winvalid-constexpr on clang 4.0.1 */ \
+           ? (void)0                                                          \
+           : fmt::detail::assert_fail(__FILE__, __LINE__, (message)))
+#  endif
+#endif
+
+#ifdef FMT_USE_INT128
+// Do nothing.
+#elif defined(__SIZEOF_INT128__) && !defined(__NVCC__) && \
+    !(FMT_CLANG_VERSION && FMT_MSC_VERSION)
+#  define FMT_USE_INT128 1
+using int128_opt = __int128_t;  // An optional native 128-bit integer.
+using uint128_opt = __uint128_t;
+template <typename T> inline auto convert_for_visit(T value) -> T {
+  return value;
+}
+#else
+#  define FMT_USE_INT128 0
+#endif
+#if !FMT_USE_INT128
+enum class int128_opt {};
+enum class uint128_opt {};
+// Reduce template instantiations.
+template <typename T> auto convert_for_visit(T) -> monostate { return {}; }
+#endif
+
+// Casts a nonnegative integer to unsigned.
+template <typename Int>
+FMT_CONSTEXPR auto to_unsigned(Int value) ->
+    typename std::make_unsigned<Int>::type {
+#if 0
+  // LAMMPS customization: disable assertion to avoid bogus warnings
+  FMT_ASSERT(std::is_unsigned<Int>::value || value >= 0, "negative value");
+#endif
+  return static_cast<typename std::make_unsigned<Int>::type>(value);
+}
+
+template <typename T, typename Enable = void>
+struct is_string_like : std::false_type {};
+
+// A heuristic to detect std::string and std::string_view.
+template <typename T>
+struct is_string_like<T, void_t<decltype(std::declval<T>().find_first_of(
+                             typename T::value_type(), 0))>> : std::true_type {
+};
+
+FMT_CONSTEXPR inline auto is_utf8() -> bool {
+  FMT_MSC_WARNING(suppress : 4566) constexpr unsigned char section[] = "\u00A7";
+
+  // Avoid buggy sign extensions in MSVC's constant evaluation mode (#2297).
+  using uchar = unsigned char;
+  return FMT_UNICODE || (sizeof(section) == 3 && uchar(section[0]) == 0xC2 &&
+                         uchar(section[1]) == 0xA7);
+}
+
+template <typename Char> FMT_CONSTEXPR auto length(const Char* s) -> size_t {
+  size_t len = 0;
+  while (*s++) ++len;
+  return len;
+}
+
+template <typename Char>
+FMT_CONSTEXPR auto compare(const Char* s1, const Char* s2, std::size_t n)
+    -> int {
+  for (; n != 0; ++s1, ++s2, --n) {
+    if (*s1 < *s2) return -1;
+    if (*s1 > *s2) return 1;
+  }
+  return 0;
+}
+}  // namespace detail
+
+template <typename Char>
+using basic_string =
+    std::basic_string<Char, std::char_traits<Char>, std::allocator<Char>>;
+
+// Checks whether T is a container with contiguous storage.
+template <typename T> struct is_contiguous : std::false_type {};
+template <typename Char>
+struct is_contiguous<basic_string<Char>> : std::true_type {};
+
+/**
+  An implementation of ``std::basic_string_view`` for pre-C++17. It provides a
+  subset of the API. ``fmt::basic_string_view`` is used for format strings even
+  if ``std::string_view`` is available to prevent issues when a library is
+  compiled with a different ``-std`` option than the client code (which is not
+  recommended).
+ */
+FMT_EXPORT
+template <typename Char> class basic_string_view {
+ private:
+  const Char* data_;
+  size_t size_;
+
+ public:
+  using value_type = Char;
+  using iterator = const Char*;
+
+  constexpr basic_string_view() noexcept : data_(nullptr), size_(0) {}
+
+  /** Constructs a string reference object from a C string and a size. */
+  constexpr basic_string_view(const Char* s, size_t count) noexcept
+      : data_(s), size_(count) {}
+
+  /**
+    Constructs a string reference object from a C string.
+   */
+  FMT_CONSTEXPR20
+  FMT_INLINE
+  basic_string_view(const Char* s)
+      : data_(s),
+        size_(detail::const_check(std::is_same<Char, char>::value &&
+                                  !detail::is_constant_evaluated(false))
+                  ? std::strlen(reinterpret_cast<const char*>(s))
+                  : detail::length(s)) {}
+
+  /**
+    Constructs a string reference from a ``std::basic_string`` or a
+    ``std::basic_string_view`` object.
+  */
+  template <typename S,
+            FMT_ENABLE_IF(detail::is_string_like<S>::value&& std::is_same<
+                          typename S::value_type, Char>::value)>
+  FMT_CONSTEXPR basic_string_view(const S& s) noexcept
+      : data_(s.data()), size_(s.size()) {}
+
+  /** Returns a pointer to the string data. */
+  constexpr auto data() const noexcept -> const Char* { return data_; }
+
+  /** Returns the string size. */
+  constexpr auto size() const noexcept -> size_t { return size_; }
+
+  constexpr auto begin() const noexcept -> iterator { return data_; }
+  constexpr auto end() const noexcept -> iterator { return data_ + size_; }
+
+  constexpr auto operator[](size_t pos) const noexcept -> const Char& {
+    return data_[pos];
+  }
+
+  FMT_CONSTEXPR void remove_prefix(size_t n) noexcept {
+    data_ += n;
+    size_ -= n;
+  }
+
+  FMT_CONSTEXPR auto starts_with(basic_string_view<Char> sv) const noexcept
+      -> bool {
+    return size_ >= sv.size_ && detail::compare(data_, sv.data_, sv.size_) == 0;
+  }
+  FMT_CONSTEXPR auto starts_with(Char c) const noexcept -> bool {
+    return size_ >= 1 && *data_ == c;
+  }
+  FMT_CONSTEXPR auto starts_with(const Char* s) const -> bool {
+    return starts_with(basic_string_view<Char>(s));
+  }
+
+  // Lexicographically compare this string reference to other.
+  FMT_CONSTEXPR auto compare(basic_string_view other) const -> int {
+    size_t str_size = size_ < other.size_ ? size_ : other.size_;
+    int result = detail::compare(data_, other.data_, str_size);
+    if (result == 0)
+      result = size_ == other.size_ ? 0 : (size_ < other.size_ ? -1 : 1);
+    return result;
+  }
+
+  FMT_CONSTEXPR friend auto operator==(basic_string_view lhs,
+                                       basic_string_view rhs) -> bool {
+    return lhs.compare(rhs) == 0;
+  }
+  friend auto operator!=(basic_string_view lhs, basic_string_view rhs) -> bool {
+    return lhs.compare(rhs) != 0;
+  }
+  friend auto operator<(basic_string_view lhs, basic_string_view rhs) -> bool {
+    return lhs.compare(rhs) < 0;
+  }
+  friend auto operator<=(basic_string_view lhs, basic_string_view rhs) -> bool {
+    return lhs.compare(rhs) <= 0;
+  }
+  friend auto operator>(basic_string_view lhs, basic_string_view rhs) -> bool {
+    return lhs.compare(rhs) > 0;
+  }
+  friend auto operator>=(basic_string_view lhs, basic_string_view rhs) -> bool {
+    return lhs.compare(rhs) >= 0;
+  }
+};
+
+FMT_EXPORT
+using string_view = basic_string_view<char>;
+
+/** Specifies if ``T`` is a character type. Can be specialized by users. */
+FMT_EXPORT
+template <typename T> struct is_char : std::false_type {};
+template <> struct is_char<char> : std::true_type {};
+
+namespace detail {
+
+// A base class for compile-time strings.
+struct compile_string {};
+
+template <typename S>
+struct is_compile_string : std::is_base_of<compile_string, S> {};
+
+template <typename Char, FMT_ENABLE_IF(is_char<Char>::value)>
+FMT_INLINE auto to_string_view(const Char* s) -> basic_string_view<Char> {
+  return s;
+}
+template <typename S, FMT_ENABLE_IF(is_string_like<S>::value)>
+inline auto to_string_view(const S& s)
+    -> basic_string_view<typename S::value_type> {
+  return s;  // std::basic_string[_view]
+}
+template <typename Char>
+constexpr auto to_string_view(basic_string_view<Char> s)
+    -> basic_string_view<Char> {
+  return s;
+}
+template <typename S, FMT_ENABLE_IF(is_compile_string<S>::value)>
+constexpr auto to_string_view(const S& s)
+    -> basic_string_view<typename S::char_type> {
+  return basic_string_view<typename S::char_type>(s);
+}
+void to_string_view(...);
+
+// Specifies whether S is a string type convertible to fmt::basic_string_view.
+// It should be a constexpr function but MSVC 2017 fails to compile it in
+// enable_if and MSVC 2015 fails to compile it as an alias template.
+// ADL is intentionally disabled as to_string_view is not an extension point.
+template <typename S>
+struct is_string
+    : std::is_class<decltype(detail::to_string_view(std::declval<S>()))> {};
+
+template <typename S, typename = void> struct char_t_impl {};
+template <typename S> struct char_t_impl<S, enable_if_t<is_string<S>::value>> {
+  using result = decltype(to_string_view(std::declval<S>()));
+  using type = typename result::value_type;
+};
+
+enum class type {
+  none_type,
+  // Integer types should go first,
+  int_type,
+  uint_type,
+  long_long_type,
+  ulong_long_type,
+  int128_type,
+  uint128_type,
+  bool_type,
+  char_type,
+  last_integer_type = char_type,
+  // followed by floating-point types.
+  float_type,
+  double_type,
+  long_double_type,
+  last_numeric_type = long_double_type,
+  cstring_type,
+  string_type,
+  pointer_type,
+  custom_type
+};
+
+// Maps core type T to the corresponding type enum constant.
+template <typename T, typename Char>
+struct type_constant : std::integral_constant<type, type::custom_type> {};
+
+#define FMT_TYPE_CONSTANT(Type, constant) \
+  template <typename Char>                \
+  struct type_constant<Type, Char>        \
+      : std::integral_constant<type, type::constant> {}
+
+FMT_TYPE_CONSTANT(int, int_type);
+FMT_TYPE_CONSTANT(unsigned, uint_type);
+FMT_TYPE_CONSTANT(long long, long_long_type);
+FMT_TYPE_CONSTANT(unsigned long long, ulong_long_type);
+FMT_TYPE_CONSTANT(int128_opt, int128_type);
+FMT_TYPE_CONSTANT(uint128_opt, uint128_type);
+FMT_TYPE_CONSTANT(bool, bool_type);
+FMT_TYPE_CONSTANT(Char, char_type);
+FMT_TYPE_CONSTANT(float, float_type);
+FMT_TYPE_CONSTANT(double, double_type);
+FMT_TYPE_CONSTANT(long double, long_double_type);
+FMT_TYPE_CONSTANT(const Char*, cstring_type);
+FMT_TYPE_CONSTANT(basic_string_view<Char>, string_type);
+FMT_TYPE_CONSTANT(const void*, pointer_type);
+
+constexpr auto is_integral_type(type t) -> bool {
+  return t > type::none_type && t <= type::last_integer_type;
+}
+constexpr auto is_arithmetic_type(type t) -> bool {
+  return t > type::none_type && t <= type::last_numeric_type;
+}
+
+constexpr auto set(type rhs) -> int { return 1 << static_cast<int>(rhs); }
+constexpr auto in(type t, int set) -> bool {
+  return ((set >> static_cast<int>(t)) & 1) != 0;
+}
+
+// Bitsets of types.
+enum {
+  sint_set =
+      set(type::int_type) | set(type::long_long_type) | set(type::int128_type),
+  uint_set = set(type::uint_type) | set(type::ulong_long_type) |
+             set(type::uint128_type),
+  bool_set = set(type::bool_type),
+  char_set = set(type::char_type),
+  float_set = set(type::float_type) | set(type::double_type) |
+              set(type::long_double_type),
+  string_set = set(type::string_type),
+  cstring_set = set(type::cstring_type),
+  pointer_set = set(type::pointer_type)
+};
+}  // namespace detail
+
+/** Throws ``format_error`` with a given message. */
+FMT_NORETURN FMT_API void throw_format_error(const char* message);
+
+/** String's character type. */
+template <typename S> using char_t = typename detail::char_t_impl<S>::type;
+
+/**
+  \rst
+  Parsing context consisting of a format string range being parsed and an
+  argument counter for automatic indexing.
+  You can use the ``format_parse_context`` type alias for ``char`` instead.
+  \endrst
+ */
+FMT_EXPORT
+template <typename Char> class basic_format_parse_context {
+ private:
+  basic_string_view<Char> format_str_;
+  int next_arg_id_;
+
+  FMT_CONSTEXPR void do_check_arg_id(int id);
+
+ public:
+  using char_type = Char;
+  using iterator = const Char*;
+
+  explicit constexpr basic_format_parse_context(
+      basic_string_view<Char> format_str, int next_arg_id = 0)
+      : format_str_(format_str), next_arg_id_(next_arg_id) {}
+
+  /**
+    Returns an iterator to the beginning of the format string range being
+    parsed.
+   */
+  constexpr auto begin() const noexcept -> iterator {
+    return format_str_.begin();
+  }
+
+  /**
+    Returns an iterator past the end of the format string range being parsed.
+   */
+  constexpr auto end() const noexcept -> iterator { return format_str_.end(); }
+
+  /** Advances the begin iterator to ``it``. */
+  FMT_CONSTEXPR void advance_to(iterator it) {
+    format_str_.remove_prefix(detail::to_unsigned(it - begin()));
+  }
+
+  /**
+    Reports an error if using the manual argument indexing; otherwise returns
+    the next argument index and switches to the automatic indexing.
+   */
+  FMT_CONSTEXPR auto next_arg_id() -> int {
+    if (next_arg_id_ < 0) {
+      throw_format_error(
+          "cannot switch from manual to automatic argument indexing");
+      return 0;
+    }
+    int id = next_arg_id_++;
+    do_check_arg_id(id);
+    return id;
+  }
+
+  /**
+    Reports an error if using the automatic argument indexing; otherwise
+    switches to the manual indexing.
+   */
+  FMT_CONSTEXPR void check_arg_id(int id) {
+    if (next_arg_id_ > 0) {
+      throw_format_error(
+          "cannot switch from automatic to manual argument indexing");
+      return;
+    }
+    next_arg_id_ = -1;
+    do_check_arg_id(id);
+  }
+  FMT_CONSTEXPR void check_arg_id(basic_string_view<Char>) {}
+  FMT_CONSTEXPR void check_dynamic_spec(int arg_id);
+};
+
+FMT_EXPORT
+using format_parse_context = basic_format_parse_context<char>;
+
+namespace detail {
+// A parse context with extra data used only in compile-time checks.
+template <typename Char>
+class compile_parse_context : public basic_format_parse_context<Char> {
+ private:
+  int num_args_;
+  const type* types_;
+  using base = basic_format_parse_context<Char>;
+
+ public:
+  explicit FMT_CONSTEXPR compile_parse_context(
+      basic_string_view<Char> format_str, int num_args, const type* types,
+      int next_arg_id = 0)
+      : base(format_str, next_arg_id), num_args_(num_args), types_(types) {}
+
+  constexpr auto num_args() const -> int { return num_args_; }
+  constexpr auto arg_type(int id) const -> type { return types_[id]; }
+
+  FMT_CONSTEXPR auto next_arg_id() -> int {
+    int id = base::next_arg_id();
+    if (id >= num_args_) throw_format_error("argument not found");
+    return id;
+  }
+
+  FMT_CONSTEXPR void check_arg_id(int id) {
+    base::check_arg_id(id);
+    if (id >= num_args_) throw_format_error("argument not found");
+  }
+  using base::check_arg_id;
+
+  FMT_CONSTEXPR void check_dynamic_spec(int arg_id) {
+    detail::ignore_unused(arg_id);
+#if !defined(__LCC__)
+    if (arg_id < num_args_ && types_ && !is_integral_type(types_[arg_id]))
+      throw_format_error("width/precision is not integer");
+#endif
+  }
+};
+
+/**
+  \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_;
+  size_t size_;
+  size_t capacity_;
+
+  using grow_fun = void (*)(buffer& buf, size_t capacity);
+  grow_fun grow_;
+
+ protected:
+  // Don't initialize ptr_ since it is not accessed to save a few cycles.
+  FMT_MSC_WARNING(suppress : 26495)
+  FMT_CONSTEXPR buffer(grow_fun grow, size_t sz) noexcept
+      : size_(sz), capacity_(sz), grow_(grow) {}
+
+  FMT_CONSTEXPR20 buffer(grow_fun grow, T* p = nullptr, size_t sz = 0,
+                         size_t cap = 0) noexcept
+      : ptr_(p), size_(sz), capacity_(cap), grow_(grow) {}
+
+  FMT_CONSTEXPR20 ~buffer() = default;
+  buffer(buffer&&) = default;
+
+  /** Sets the buffer data and capacity. */
+  FMT_CONSTEXPR void set(T* buf_data, size_t buf_capacity) noexcept {
+    ptr_ = buf_data;
+    capacity_ = buf_capacity;
+  }
+
+ public:
+  using value_type = T;
+  using const_reference = const T&;
+
+  buffer(const buffer&) = delete;
+  void operator=(const buffer&) = delete;
+
+  FMT_INLINE auto begin() noexcept -> T* { return ptr_; }
+  FMT_INLINE auto end() noexcept -> T* { return ptr_ + size_; }
+
+  FMT_INLINE auto begin() const noexcept -> const T* { return ptr_; }
+  FMT_INLINE auto end() const noexcept -> const T* { return ptr_ + size_; }
+
+  /** Returns the size of this buffer. */
+  constexpr auto size() const noexcept -> size_t { return size_; }
+
+  /** Returns the capacity of this buffer. */
+  constexpr auto capacity() const noexcept -> size_t { return capacity_; }
+
+  /** Returns a pointer to the buffer data (not null-terminated). */
+  FMT_CONSTEXPR auto data() noexcept -> T* { return ptr_; }
+  FMT_CONSTEXPR auto data() const noexcept -> const T* { return ptr_; }
+
+  /** Clears this buffer. */
+  void clear() { size_ = 0; }
+
+  // Tries resizing the buffer to contain *count* elements. If T is a POD type
+  // the new elements may not be initialized.
+  FMT_CONSTEXPR20 void try_resize(size_t count) {
+    try_reserve(count);
+    size_ = count <= capacity_ ? count : capacity_;
+  }
+
+  // Tries increasing the buffer capacity to *new_capacity*. It can increase the
+  // capacity by a smaller amount than requested but guarantees there is space
+  // for at least one additional element either by increasing the capacity or by
+  // flushing the buffer if it is full.
+  FMT_CONSTEXPR20 void try_reserve(size_t new_capacity) {
+    if (new_capacity > capacity_) grow_(*this, new_capacity);
+  }
+
+  FMT_CONSTEXPR20 void push_back(const T& value) {
+    try_reserve(size_ + 1);
+    ptr_[size_++] = value;
+  }
+
+  /** Appends data to the end of the buffer. */
+  template <typename U> void append(const U* begin, const U* end);
+
+  template <typename Idx> FMT_CONSTEXPR auto operator[](Idx index) -> T& {
+    return ptr_[index];
+  }
+  template <typename Idx>
+  FMT_CONSTEXPR auto operator[](Idx index) const -> const T& {
+    return ptr_[index];
+  }
+};
+
+struct buffer_traits {
+  explicit buffer_traits(size_t) {}
+  auto count() const -> size_t { return 0; }
+  auto limit(size_t size) -> size_t { return size; }
+};
+
+class fixed_buffer_traits {
+ private:
+  size_t count_ = 0;
+  size_t limit_;
+
+ public:
+  explicit fixed_buffer_traits(size_t limit) : limit_(limit) {}
+  auto count() const -> size_t { return count_; }
+  auto limit(size_t size) -> size_t {
+    size_t n = limit_ > count_ ? limit_ - count_ : 0;
+    count_ += size;
+    return size < n ? size : n;
+  }
+};
+
+// A buffer that writes to an output iterator when flushed.
+template <typename OutputIt, typename T, typename Traits = buffer_traits>
+class iterator_buffer final : public Traits, public buffer<T> {
+ private:
+  OutputIt out_;
+  enum { buffer_size = 256 };
+  T data_[buffer_size];
+
+  static FMT_CONSTEXPR20 void grow(buffer<T>& buf, size_t) {
+    if (buf.size() == buffer_size) static_cast<iterator_buffer&>(buf).flush();
+  }
+
+  void flush() {
+    auto size = this->size();
+    this->clear();
+    const T* begin = data_;
+    const T* end = begin + this->limit(size);
+    while (begin != end) *out_++ = *begin++;
+  }
+
+ public:
+  explicit iterator_buffer(OutputIt out, size_t n = buffer_size)
+      : Traits(n), buffer<T>(grow, data_, 0, buffer_size), out_(out) {}
+  iterator_buffer(iterator_buffer&& other)
+      : Traits(other),
+        buffer<T>(grow, data_, 0, buffer_size),
+        out_(other.out_) {}
+  ~iterator_buffer() { flush(); }
+
+  auto out() -> OutputIt {
+    flush();
+    return out_;
+  }
+  auto count() const -> size_t { return Traits::count() + this->size(); }
+};
+
+template <typename T>
+class iterator_buffer<T*, T, fixed_buffer_traits> final
+    : public fixed_buffer_traits,
+      public buffer<T> {
+ private:
+  T* out_;
+  enum { buffer_size = 256 };
+  T data_[buffer_size];
+
+  static FMT_CONSTEXPR20 void grow(buffer<T>& buf, size_t) {
+    if (buf.size() == buf.capacity())
+      static_cast<iterator_buffer&>(buf).flush();
+  }
+
+  void flush() {
+    size_t n = this->limit(this->size());
+    if (this->data() == out_) {
+      out_ += n;
+      this->set(data_, buffer_size);
+    }
+    this->clear();
+  }
+
+ public:
+  explicit iterator_buffer(T* out, size_t n = buffer_size)
+      : fixed_buffer_traits(n), buffer<T>(grow, out, 0, n), out_(out) {}
+  iterator_buffer(iterator_buffer&& other)
+      : fixed_buffer_traits(other),
+        buffer<T>(static_cast<iterator_buffer&&>(other)),
+        out_(other.out_) {
+    if (this->data() != out_) {
+      this->set(data_, buffer_size);
+      this->clear();
+    }
+  }
+  ~iterator_buffer() { flush(); }
+
+  auto out() -> T* {
+    flush();
+    return out_;
+  }
+  auto count() const -> size_t {
+    return fixed_buffer_traits::count() + this->size();
+  }
+};
+
+template <typename T> class iterator_buffer<T*, T> final : public buffer<T> {
+ public:
+  explicit iterator_buffer(T* out, size_t = 0)
+      : buffer<T>([](buffer<T>&, size_t) {}, out, 0, ~size_t()) {}
+
+  auto out() -> T* { return &*this->end(); }
+};
+
+// A buffer that writes to a container with the contiguous storage.
+template <typename Container>
+class iterator_buffer<back_insert_iterator<Container>,
+                      enable_if_t<is_contiguous<Container>::value,
+                                  typename Container::value_type>>
+    final : public buffer<typename Container::value_type> {
+ private:
+  using value_type = typename Container::value_type;
+  Container& container_;
+
+  static FMT_CONSTEXPR20 void grow(buffer<value_type>& buf, size_t capacity) {
+    auto& self = static_cast<iterator_buffer&>(buf);
+    self.container_.resize(capacity);
+    self.set(&self.container_[0], capacity);
+  }
+
+ public:
+  explicit iterator_buffer(Container& c)
+      : buffer<value_type>(grow, c.size()), container_(c) {}
+  explicit iterator_buffer(back_insert_iterator<Container> out, size_t = 0)
+      : iterator_buffer(get_container(out)) {}
+
+  auto out() -> back_insert_iterator<Container> {
+    return fmt::back_inserter(container_);
+  }
+};
+
+// A buffer that counts the number of code units written discarding the output.
+template <typename T = char> class counting_buffer final : public buffer<T> {
+ private:
+  enum { buffer_size = 256 };
+  T data_[buffer_size];
+  size_t count_ = 0;
+
+  static FMT_CONSTEXPR20 void grow(buffer<T>& buf, size_t) {
+    if (buf.size() != buffer_size) return;
+    static_cast<counting_buffer&>(buf).count_ += buf.size();
+    buf.clear();
+  }
+
+ public:
+  counting_buffer() : buffer<T>(grow, data_, 0, buffer_size) {}
+
+  auto count() -> size_t { return count_ + this->size(); }
+};
+}  // namespace detail
+
+template <typename Char>
+FMT_CONSTEXPR void basic_format_parse_context<Char>::do_check_arg_id(int id) {
+  // Argument id is only checked at compile-time during parsing because
+  // formatting has its own validation.
+  if (detail::is_constant_evaluated() &&
+      (!FMT_GCC_VERSION || FMT_GCC_VERSION >= 1200)) {
+    using context = detail::compile_parse_context<Char>;
+    if (id >= static_cast<context*>(this)->num_args())
+      throw_format_error("argument not found");
+  }
+}
+
+template <typename Char>
+FMT_CONSTEXPR void basic_format_parse_context<Char>::check_dynamic_spec(
+    int arg_id) {
+  if (detail::is_constant_evaluated() &&
+      (!FMT_GCC_VERSION || FMT_GCC_VERSION >= 1200)) {
+    using context = detail::compile_parse_context<Char>;
+    static_cast<context*>(this)->check_dynamic_spec(arg_id);
+  }
+}
+
+FMT_EXPORT template <typename Context> class basic_format_arg;
+FMT_EXPORT template <typename Context> class basic_format_args;
+FMT_EXPORT template <typename Context> class dynamic_format_arg_store;
+
+// A formatter for objects of type T.
+FMT_EXPORT
+template <typename T, typename Char = char, typename Enable = void>
+struct formatter {
+  // A deleted default constructor indicates a disabled formatter.
+  formatter() = delete;
+};
+
+// 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>>;
+
+// An output iterator that appends to a buffer. It is used instead of
+// back_insert_iterator to reduce symbol sizes for the common case.
+class appender {
+ private:
+  detail::buffer<char>* buffer_;
+
+  friend auto get_container(appender app) -> detail::buffer<char>& {
+    return *app.buffer_;
+  }
+
+ public:
+  using difference_type = ptrdiff_t;
+  FMT_UNCHECKED_ITERATOR(appender);
+
+  appender(detail::buffer<char>& buf) : buffer_(&buf) {}
+
+  auto operator=(char c) -> appender& {
+    buffer_->push_back(c);
+    return *this;
+  }
+  auto operator*() -> appender& { return *this; }
+  auto operator++() -> appender& { return *this; }
+  auto operator++(int) -> appender { return *this; }
+};
+
+namespace detail {
+
+template <typename Context, typename T>
+constexpr auto has_const_formatter_impl(T*)
+    -> decltype(typename Context::template formatter_type<T>().format(
+                    std::declval<const T&>(), std::declval<Context&>()),
+                true) {
+  return true;
+}
+template <typename Context>
+constexpr auto has_const_formatter_impl(...) -> bool {
+  return false;
+}
+template <typename T, typename Context>
+constexpr auto has_const_formatter() -> bool {
+  return has_const_formatter_impl<Context>(static_cast<T*>(nullptr));
+}
+
+template <typename T>
+using buffer_appender = conditional_t<std::is_same<T, char>::value, appender,
+                                      back_insert_iterator<buffer<T>>>;
+
+// Maps an output iterator to a buffer.
+template <typename T, typename OutputIt>
+auto get_buffer(OutputIt out) -> iterator_buffer<OutputIt, T> {
+  return iterator_buffer<OutputIt, T>(out);
+}
+template <typename T, typename Buf,
+          FMT_ENABLE_IF(std::is_base_of<buffer<char>, Buf>::value)>
+auto get_buffer(back_insert_iterator<Buf> out) -> buffer<char>& {
+  return get_container(out);
+}
+
+template <typename Buf, typename OutputIt>
+FMT_INLINE auto get_iterator(Buf& buf, OutputIt) -> decltype(buf.out()) {
+  return buf.out();
+}
+template <typename T, typename OutputIt>
+auto get_iterator(buffer<T>&, OutputIt out) -> OutputIt {
+  return out;
+}
+
+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.
+  // +1 to workaround a bug in gcc 7.5 that causes duplicated-branches warning.
+  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;
+  auto args() const -> const T* { return args_ + 1; }
+  auto named_args() -> named_arg_info<Char>* { return named_args_; }
+};
+
+template <typename T, typename Char, size_t NUM_ARGS>
+struct arg_data<T, Char, NUM_ARGS, 0> {
+  // +1 to workaround a bug in gcc 7.5 that causes duplicated-branches warning.
+  T args_[NUM_ARGS != 0 ? NUM_ARGS : +1];
+
+  template <typename... U>
+  FMT_CONSTEXPR FMT_INLINE arg_data(const U&... init) : args_{init...} {}
+  FMT_CONSTEXPR FMT_INLINE auto args() const -> const T* { return args_; }
+  FMT_CONSTEXPR FMT_INLINE auto named_args() -> std::nullptr_t {
+    return nullptr;
+  }
+};
+
+template <typename Char>
+inline void init_named_args(named_arg_info<Char>*, int, int) {}
+
+template <typename T> struct is_named_arg : std::false_type {};
+template <typename T> struct is_statically_named_arg : std::false_type {};
+
+template <typename T, typename Char>
+struct is_named_arg<named_arg<Char, T>> : std::true_type {};
+
+template <typename Char, typename T, typename... Tail,
+          FMT_ENABLE_IF(!is_named_arg<T>::value)>
+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,
+          FMT_ENABLE_IF(is_named_arg<T>::value)>
+void init_named_args(named_arg_info<Char>* named_args, int arg_count,
+                     int named_arg_count, const 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_CONSTEXPR FMT_INLINE void init_named_args(std::nullptr_t, int, int,
+                                              const Args&...) {}
+
+template <bool B = false> constexpr auto count() -> size_t { return B ? 1 : 0; }
+template <bool B1, bool B2, bool... Tail> constexpr auto count() -> size_t {
+  return (B1 ? 1 : 0) + count<B2, Tail...>();
+}
+
+template <typename... Args> constexpr auto count_named_args() -> size_t {
+  return count<is_named_arg<Args>::value...>();
+}
+
+template <typename... Args>
+constexpr auto count_statically_named_args() -> size_t {
+  return count<is_statically_named_arg<Args>::value...>();
+}
+
+struct unformattable {};
+struct unformattable_char : unformattable {};
+struct unformattable_pointer : unformattable {};
+
+template <typename Char> struct string_value {
+  const Char* data;
+  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 = typename Context::parse_context_type;
+  void* value;
+  void (*format)(void* arg, parse_context& parse_ctx, Context& ctx);
+};
+
+// A formatting argument value.
+template <typename Context> class value {
+ public:
+  using char_type = typename Context::char_type;
+
+  union {
+    monostate no_value;
+    int int_value;
+    unsigned uint_value;
+    long long long_long_value;
+    unsigned long long ulong_long_value;
+    int128_opt int128_value;
+    uint128_opt uint128_value;
+    bool bool_value;
+    char_type char_value;
+    float float_value;
+    double double_value;
+    long double long_double_value;
+    const void* pointer;
+    string_value<char_type> string;
+    custom_value<Context> custom;
+    named_arg_value<char_type> named_args;
+  };
+
+  constexpr FMT_INLINE value() : no_value() {}
+  constexpr FMT_INLINE value(int val) : int_value(val) {}
+  constexpr FMT_INLINE value(unsigned val) : uint_value(val) {}
+  constexpr FMT_INLINE value(long long val) : long_long_value(val) {}
+  constexpr FMT_INLINE value(unsigned long long val) : ulong_long_value(val) {}
+  FMT_INLINE value(int128_opt val) : int128_value(val) {}
+  FMT_INLINE value(uint128_opt val) : uint128_value(val) {}
+  constexpr FMT_INLINE value(float val) : float_value(val) {}
+  constexpr FMT_INLINE value(double val) : double_value(val) {}
+  FMT_INLINE value(long double val) : long_double_value(val) {}
+  constexpr FMT_INLINE value(bool val) : bool_value(val) {}
+  constexpr FMT_INLINE value(char_type val) : char_value(val) {}
+  FMT_CONSTEXPR FMT_INLINE value(const char_type* val) {
+    string.data = val;
+    if (is_constant_evaluated()) string.size = {};
+  }
+  FMT_CONSTEXPR FMT_INLINE value(basic_string_view<char_type> val) {
+    string.data = val.data();
+    string.size = val.size();
+  }
+  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> FMT_CONSTEXPR20 FMT_INLINE value(T& val) {
+    using value_type = remove_const_t<T>;
+    // T may overload operator& e.g. std::vector<bool>::reference in libc++.
+#ifdef __cpp_if_constexpr
+    if constexpr (std::is_same<decltype(&val), T*>::value)
+      custom.value = const_cast<value_type*>(&val);
+#endif
+    if (!is_constant_evaluated())
+      custom.value = const_cast<char*>(&reinterpret_cast<const char&>(val));
+    // Get the formatter type through the context to allow different contexts
+    // have different extension points, e.g. `formatter<T>` for `format` and
+    // `printf_formatter<T>` for `printf`.
+    custom.format = format_custom_arg<
+        value_type, typename Context::template formatter_type<value_type>>;
+  }
+  value(unformattable);
+  value(unformattable_char);
+  value(unformattable_pointer);
+
+ private:
+  // Formats an argument of a custom type, such as a user-defined class.
+  template <typename T, typename Formatter>
+  static void format_custom_arg(void* arg,
+                                typename Context::parse_context_type& parse_ctx,
+                                Context& ctx) {
+    auto f = Formatter();
+    parse_ctx.advance_to(f.parse(parse_ctx));
+    using qualified_type =
+        conditional_t<has_const_formatter<T, Context>(), const T, T>;
+    // Calling format through a mutable reference is deprecated.
+    ctx.advance_to(f.format(*static_cast<qualified_type*>(arg), ctx));
+  }
+};
+
+// To minimize the number of types we need to deal with, long is translated
+// either to int or to long long depending on its size.
+enum { long_short = sizeof(long) == sizeof(int) };
+using long_type = conditional_t<long_short, int, long long>;
+using ulong_type = conditional_t<long_short, unsigned, unsigned long long>;
+
+template <typename T> struct format_as_result {
+  template <typename U,
+            FMT_ENABLE_IF(std::is_enum<U>::value || std::is_class<U>::value)>
+  static auto map(U*) -> remove_cvref_t<decltype(format_as(std::declval<U>()))>;
+  static auto map(...) -> void;
+
+  using type = decltype(map(static_cast<T*>(nullptr)));
+};
+template <typename T> using format_as_t = typename format_as_result<T>::type;
+
+template <typename T>
+struct has_format_as
+    : bool_constant<!std::is_same<format_as_t<T>, void>::value> {};
+
+// Maps formatting arguments to core types.
+// arg_mapper reports errors by returning unformattable instead of using
+// static_assert because it's used in the is_formattable trait.
+template <typename Context> struct arg_mapper {
+  using char_type = typename Context::char_type;
+
+  FMT_CONSTEXPR FMT_INLINE auto map(signed char val) -> int { return val; }
+  FMT_CONSTEXPR FMT_INLINE auto map(unsigned char val) -> unsigned {
+    return val;
+  }
+  FMT_CONSTEXPR FMT_INLINE auto map(short val) -> int { return val; }
+  FMT_CONSTEXPR FMT_INLINE auto map(unsigned short val) -> unsigned {
+    return val;
+  }
+  FMT_CONSTEXPR FMT_INLINE auto map(int val) -> int { return val; }
+  FMT_CONSTEXPR FMT_INLINE auto map(unsigned val) -> unsigned { return val; }
+  FMT_CONSTEXPR FMT_INLINE auto map(long val) -> long_type { return val; }
+  FMT_CONSTEXPR FMT_INLINE auto map(unsigned long val) -> ulong_type {
+    return val;
+  }
+  FMT_CONSTEXPR FMT_INLINE auto map(long long val) -> long long { return val; }
+  FMT_CONSTEXPR FMT_INLINE auto map(unsigned long long val)
+      -> unsigned long long {
+    return val;
+  }
+  FMT_CONSTEXPR FMT_INLINE auto map(int128_opt val) -> int128_opt {
+    return val;
+  }
+  FMT_CONSTEXPR FMT_INLINE auto map(uint128_opt val) -> uint128_opt {
+    return val;
+  }
+  FMT_CONSTEXPR FMT_INLINE auto map(bool val) -> bool { return val; }
+
+  template <typename T, FMT_ENABLE_IF(std::is_same<T, char>::value ||
+                                      std::is_same<T, char_type>::value)>
+  FMT_CONSTEXPR FMT_INLINE auto map(T val) -> char_type {
+    return val;
+  }
+  template <typename T, enable_if_t<(std::is_same<T, wchar_t>::value ||
+#ifdef __cpp_char8_t
+                                     std::is_same<T, char8_t>::value ||
+#endif
+                                     std::is_same<T, char16_t>::value ||
+                                     std::is_same<T, char32_t>::value) &&
+                                        !std::is_same<T, char_type>::value,
+                                    int> = 0>
+  FMT_CONSTEXPR FMT_INLINE auto map(T) -> unformattable_char {
+    return {};
+  }
+
+  FMT_CONSTEXPR FMT_INLINE auto map(float val) -> float { return val; }
+  FMT_CONSTEXPR FMT_INLINE auto map(double val) -> double { return val; }
+  FMT_CONSTEXPR FMT_INLINE auto map(long double val) -> long double {
+    return val;
+  }
+
+  FMT_CONSTEXPR FMT_INLINE auto map(char_type* val) -> const char_type* {
+    return val;
+  }
+  FMT_CONSTEXPR FMT_INLINE auto map(const char_type* val) -> const char_type* {
+    return val;
+  }
+  template <typename T,
+            FMT_ENABLE_IF(is_string<T>::value && !std::is_pointer<T>::value &&
+                          std::is_same<char_type, char_t<T>>::value)>
+  FMT_CONSTEXPR FMT_INLINE auto map(const T& val)
+      -> basic_string_view<char_type> {
+    return to_string_view(val);
+  }
+  template <typename T,
+            FMT_ENABLE_IF(is_string<T>::value && !std::is_pointer<T>::value &&
+                          !std::is_same<char_type, char_t<T>>::value)>
+  FMT_CONSTEXPR FMT_INLINE auto map(const T&) -> unformattable_char {
+    return {};
+  }
+
+  FMT_CONSTEXPR FMT_INLINE auto map(void* val) -> const void* { return val; }
+  FMT_CONSTEXPR FMT_INLINE auto map(const void* val) -> const void* {
+    return val;
+  }
+  FMT_CONSTEXPR FMT_INLINE auto map(std::nullptr_t val) -> const void* {
+    return val;
+  }
+
+  // Use SFINAE instead of a const T* parameter to avoid a conflict with the
+  // array overload.
+  template <
+      typename T,
+      FMT_ENABLE_IF(
+          std::is_pointer<T>::value || std::is_member_pointer<T>::value ||
+          std::is_function<typename std::remove_pointer<T>::type>::value ||
+          (std::is_array<T>::value &&
+           !std::is_convertible<T, const char_type*>::value))>
+  FMT_CONSTEXPR auto map(const T&) -> unformattable_pointer {
+    return {};
+  }
+
+  template <typename T, std::size_t N,
+            FMT_ENABLE_IF(!std::is_same<T, wchar_t>::value)>
+  FMT_CONSTEXPR FMT_INLINE auto map(const T (&values)[N]) -> const T (&)[N] {
+    return values;
+  }
+
+  // Only map owning types because mapping views can be unsafe.
+  template <typename T, typename U = format_as_t<T>,
+            FMT_ENABLE_IF(std::is_arithmetic<U>::value)>
+  FMT_CONSTEXPR FMT_INLINE auto map(const T& val)
+      -> decltype(FMT_DECLTYPE_THIS map(U())) {
+    return map(format_as(val));
+  }
+
+  template <typename T, typename U = remove_const_t<T>>
+  struct formattable : bool_constant<has_const_formatter<U, Context>() ||
+                                     (has_formatter<U, Context>::value &&
+                                      !std::is_const<T>::value)> {};
+
+  template <typename T, FMT_ENABLE_IF(formattable<T>::value)>
+  FMT_CONSTEXPR FMT_INLINE auto do_map(T& val) -> T& {
+    return val;
+  }
+  template <typename T, FMT_ENABLE_IF(!formattable<T>::value)>
+  FMT_CONSTEXPR FMT_INLINE auto do_map(T&) -> unformattable {
+    return {};
+  }
+
+  template <typename T, typename U = remove_const_t<T>,
+            FMT_ENABLE_IF((std::is_class<U>::value || std::is_enum<U>::value ||
+                           std::is_union<U>::value) &&
+                          !is_string<U>::value && !is_char<U>::value &&
+                          !is_named_arg<U>::value &&
+                          !std::is_arithmetic<format_as_t<U>>::value)>
+  FMT_CONSTEXPR FMT_INLINE auto map(T& val)
+      -> decltype(FMT_DECLTYPE_THIS do_map(val)) {
+    return do_map(val);
+  }
+
+  template <typename T, FMT_ENABLE_IF(is_named_arg<T>::value)>
+  FMT_CONSTEXPR FMT_INLINE auto map(const T& named_arg)
+      -> decltype(FMT_DECLTYPE_THIS map(named_arg.value)) {
+    return map(named_arg.value);
+  }
+
+  auto map(...) -> unformattable { return {}; }
+};
+
+// A type constant after applying arg_mapper<Context>.
+template <typename T, typename Context>
+using mapped_type_constant =
+    type_constant<decltype(arg_mapper<Context>().map(std::declval<const T&>())),
+                  typename Context::char_type>;
+
+enum { packed_arg_bits = 4 };
+// Maximum number of arguments with packed types.
+enum { max_packed_args = 62 / packed_arg_bits };
+enum : unsigned long long { is_unpacked_bit = 1ULL << 63 };
+enum : unsigned long long { has_named_args_bit = 1ULL << 62 };
+
+template <typename It, typename T, typename Enable = void>
+struct is_output_iterator : std::false_type {};
+
+template <> struct is_output_iterator<appender, char> : std::true_type {};
+
+template <typename It, typename T>
+struct is_output_iterator<
+    It, T, void_t<decltype(*std::declval<It&>()++ = std::declval<T>())>>
+    : std::true_type {};
+
+template <typename It> struct is_back_insert_iterator : std::false_type {};
+template <typename Container>
+struct is_back_insert_iterator<back_insert_iterator<Container>>
+    : std::true_type {};
+
+// A type-erased reference to an std::locale to avoid a heavy <locale> include.
+class locale_ref {
+ private:
+  const void* locale_;  // A type-erased pointer to std::locale.
+
+ public:
+  constexpr FMT_INLINE locale_ref() : locale_(nullptr) {}
+  template <typename Locale> explicit locale_ref(const Locale& loc);
+
+  explicit operator bool() const noexcept { return locale_ != nullptr; }
+
+  template <typename Locale> auto get() const -> Locale;
+};
+
+template <typename> constexpr auto encode_types() -> unsigned long long {
+  return 0;
+}
+
+template <typename Context, typename Arg, typename... Args>
+constexpr auto encode_types() -> unsigned long long {
+  return static_cast<unsigned>(mapped_type_constant<Arg, Context>::value) |
+         (encode_types<Context, Args...>() << packed_arg_bits);
+}
+
+#if defined(__cpp_if_constexpr)
+// This type is intentionally undefined, only used for errors
+template <typename T, typename Char> struct type_is_unformattable_for;
+#endif
+
+template <bool PACKED, typename Context, typename T, FMT_ENABLE_IF(PACKED)>
+FMT_CONSTEXPR FMT_INLINE auto make_arg(T& val) -> value<Context> {
+  using arg_type = remove_cvref_t<decltype(arg_mapper<Context>().map(val))>;
+
+  constexpr bool formattable_char =
+      !std::is_same<arg_type, unformattable_char>::value;
+  static_assert(formattable_char, "Mixing character types is disallowed.");
+
+  // Formatting of arbitrary pointers is disallowed. If you want to format a
+  // pointer cast it to `void*` or `const void*`. In particular, this forbids
+  // formatting of `[const] volatile char*` printed as bool by iostreams.
+  constexpr bool formattable_pointer =
+      !std::is_same<arg_type, unformattable_pointer>::value;
+  static_assert(formattable_pointer,
+                "Formatting of non-void pointers is disallowed.");
+
+  constexpr bool formattable = !std::is_same<arg_type, unformattable>::value;
+#if defined(__cpp_if_constexpr)
+  if constexpr (!formattable) {
+    type_is_unformattable_for<T, typename Context::char_type> _;
+  }
+#endif
+  static_assert(
+      formattable,
+      "Cannot format an argument. To make type T formattable provide a "
+      "formatter<T> specialization: https://fmt.dev/latest/api.html#udt");
+  return {arg_mapper<Context>().map(val)};
+}
+
+template <typename Context, typename T>
+FMT_CONSTEXPR auto make_arg(T& val) -> basic_format_arg<Context> {
+  auto arg = basic_format_arg<Context>();
+  arg.type_ = mapped_type_constant<T, Context>::value;
+  arg.value_ = make_arg<true, Context>(val);
+  return arg;
+}
+
+template <bool PACKED, typename Context, typename T, FMT_ENABLE_IF(!PACKED)>
+FMT_CONSTEXPR inline auto make_arg(T& val) -> basic_format_arg<Context> {
+  return make_arg<Context>(val);
+}
+}  // namespace detail
+FMT_BEGIN_EXPORT
+
+// A formatting argument. Context is a template parameter for the compiled API
+// where output can be unbuffered.
+template <typename Context> class basic_format_arg {
+ private:
+  detail::value<Context> value_;
+  detail::type type_;
+
+  template <typename ContextType, typename T>
+  friend FMT_CONSTEXPR auto detail::make_arg(T& value)
+      -> basic_format_arg<ContextType>;
+
+  friend class basic_format_args<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(detail::custom_value<Context> custom) : custom_(custom) {}
+
+    void format(typename Context::parse_context_type& parse_ctx,
+                Context& ctx) const {
+      custom_.format(custom_.value, parse_ctx, ctx);
+    }
+
+   private:
+    detail::custom_value<Context> custom_;
+  };
+
+  constexpr basic_format_arg() : type_(detail::type::none_type) {}
+
+  constexpr explicit operator bool() const noexcept {
+    return type_ != detail::type::none_type;
+  }
+
+  auto type() const -> detail::type { return type_; }
+
+  auto is_integral() const -> bool { return detail::is_integral_type(type_); }
+  auto is_arithmetic() const -> bool {
+    return detail::is_arithmetic_type(type_);
+  }
+
+  /**
+    \rst
+    Visits an argument dispatching to the appropriate visit method based on
+    the argument type. For example, if the argument type is ``double`` then
+    ``vis(value)`` will be called with the value of type ``double``.
+    \endrst
+  */
+  template <typename Visitor>
+  FMT_CONSTEXPR auto visit(Visitor&& vis) -> decltype(vis(0)) {
+    switch (type_) {
+    case detail::type::none_type:
+      break;
+    case detail::type::int_type:
+      return vis(value_.int_value);
+    case detail::type::uint_type:
+      return vis(value_.uint_value);
+    case detail::type::long_long_type:
+      return vis(value_.long_long_value);
+    case detail::type::ulong_long_type:
+      return vis(value_.ulong_long_value);
+    case detail::type::int128_type:
+      return vis(detail::convert_for_visit(value_.int128_value));
+    case detail::type::uint128_type:
+      return vis(detail::convert_for_visit(value_.uint128_value));
+    case detail::type::bool_type:
+      return vis(value_.bool_value);
+    case detail::type::char_type:
+      return vis(value_.char_value);
+    case detail::type::float_type:
+      return vis(value_.float_value);
+    case detail::type::double_type:
+      return vis(value_.double_value);
+    case detail::type::long_double_type:
+      return vis(value_.long_double_value);
+    case detail::type::cstring_type:
+      return vis(value_.string.data);
+    case detail::type::string_type:
+      using sv = basic_string_view<typename Context::char_type>;
+      return vis(sv(value_.string.data, value_.string.size));
+    case detail::type::pointer_type:
+      return vis(value_.pointer);
+    case detail::type::custom_type:
+      return vis(typename basic_format_arg<Context>::handle(value_.custom));
+    }
+    return vis(monostate());
+  }
+
+  FMT_INLINE auto format_custom(const char_type* parse_begin,
+                                typename Context::parse_context_type& parse_ctx,
+                                Context& ctx) -> bool {
+    if (type_ != detail::type::custom_type) return false;
+    parse_ctx.advance_to(parse_begin);
+    value_.custom.format(value_.custom.value, parse_ctx, ctx);
+    return true;
+  }
+};
+
+template <typename Visitor, typename Context>
+FMT_DEPRECATED FMT_CONSTEXPR FMT_INLINE auto visit_format_arg(
+    Visitor&& vis, const basic_format_arg<Context>& arg) -> decltype(vis(0)) {
+  return arg.visit(std::forward<Visitor>(vis));
+}
+
+// Formatting context.
+template <typename OutputIt, typename Char> class basic_format_context {
+ private:
+  OutputIt out_;
+  basic_format_args<basic_format_context> args_;
+  detail::locale_ref loc_;
+
+ public:
+  using iterator = OutputIt;
+  using format_arg = basic_format_arg<basic_format_context>;
+  using format_args = basic_format_args<basic_format_context>;
+  using parse_context_type = basic_format_parse_context<Char>;
+  template <typename T> using formatter_type = formatter<T, Char>;
+
+  /** The character type for the output. */
+  using char_type = Char;
+
+  basic_format_context(basic_format_context&&) = default;
+  basic_format_context(const basic_format_context&) = delete;
+  void operator=(const basic_format_context&) = delete;
+  /**
+    Constructs a ``basic_format_context`` object. References to the arguments
+    are stored in the object so make sure they have appropriate lifetimes.
+   */
+  constexpr basic_format_context(OutputIt out, format_args ctx_args,
+                                 detail::locale_ref loc = {})
+      : out_(out), args_(ctx_args), loc_(loc) {}
+
+  constexpr auto arg(int id) const -> format_arg { return args_.get(id); }
+  FMT_CONSTEXPR auto arg(basic_string_view<Char> name) -> format_arg {
+    return args_.get(name);
+  }
+  FMT_CONSTEXPR auto arg_id(basic_string_view<Char> name) -> int {
+    return args_.get_id(name);
+  }
+  auto args() const -> const format_args& { return args_; }
+
+  // This function is intentionally not constexpr to give a compile-time error.
+  void on_error(const char* message) { throw_format_error(message); }
+
+  // Returns an iterator to the beginning of the output range.
+  FMT_CONSTEXPR auto out() -> iterator { return out_; }
+
+  // Advances the begin iterator to ``it``.
+  void advance_to(iterator it) {
+    if (!detail::is_back_insert_iterator<iterator>()) out_ = it;
+  }
+
+  FMT_CONSTEXPR auto locale() -> detail::locale_ref { return loc_; }
+};
+
+template <typename Char>
+using buffer_context =
+    basic_format_context<detail::buffer_appender<Char>, Char>;
+using format_context = buffer_context<char>;
+
+template <typename T, typename Char = char>
+using is_formattable = bool_constant<!std::is_base_of<
+    detail::unformattable, decltype(detail::arg_mapper<buffer_context<Char>>()
+                                        .map(std::declval<T&>()))>::value>;
+
+/**
+  \rst
+  An array of references to arguments. It can be implicitly converted into
+  `~fmt::basic_format_args` for passing into type-erased formatting functions
+  such as `~fmt::vformat`.
+  \endrst
+ */
+template <typename Context, typename... Args>
+class format_arg_store
+#if FMT_GCC_VERSION && FMT_GCC_VERSION < 409
+    // Workaround a GCC template argument substitution bug.
+    : public basic_format_args<Context>
+#endif
+{
+ private:
+  static const size_t num_args = sizeof...(Args);
+  static constexpr 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, detail::value<Context>,
+                                   basic_format_arg<Context>>;
+
+  detail::arg_data<value_type, typename Context::char_type, num_args,
+                   num_named_args>
+      data_;
+
+  friend class basic_format_args<Context>;
+
+  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:
+  template <typename... T>
+  FMT_CONSTEXPR FMT_INLINE format_arg_store(T&... args)
+      :
+#if FMT_GCC_VERSION && FMT_GCC_VERSION < 409
+        basic_format_args<Context>(*this),
+#endif
+        data_{detail::make_arg<is_packed, Context>(args)...} {
+    if (detail::const_check(num_named_args != 0))
+      detail::init_named_args(data_.named_args(), 0, 0, args...);
+  }
+};
+
+/**
+  \rst
+  Constructs a `~fmt::format_arg_store` object that contains references to
+  arguments and can be implicitly converted to `~fmt::format_args`. `Context`
+  can be omitted in which case it defaults to `~fmt::format_context`.
+  See `~fmt::arg` for lifetime considerations.
+  \endrst
+ */
+// Arguments are taken by lvalue references to avoid some lifetime issues.
+template <typename Context = format_context, typename... T>
+constexpr auto make_format_args(T&... args)
+    -> format_arg_store<Context, remove_const_t<T>...> {
+  return {args...};
+}
+
+/**
+  \rst
+  Returns a named argument to be used in a formatting function.
+  It should only be used in a call to a formatting function or
+  `dynamic_format_arg_store::push_back`.
+
+  **Example**::
+
+    fmt::print("Elapsed time: {s:.2f} seconds", fmt::arg("s", 1.23));
+  \endrst
+ */
+template <typename Char, typename T>
+inline auto arg(const Char* name, const T& arg) -> detail::named_arg<Char, T> {
+  static_assert(!detail::is_named_arg<T>(), "nested named arguments");
+  return {name, arg};
+}
+FMT_END_EXPORT
+
+/**
+  \rst
+  A view of a collection of formatting arguments. To avoid lifetime issues it
+  should only be used as a parameter type in type-erased functions such as
+  ``vformat``::
+
+    void vlog(string_view format_str, format_args args);  // OK
+    format_args args = make_format_args();  // Error: dangling reference
+  \endrst
+ */
+template <typename Context> class basic_format_args {
+ public:
+  using size_type = int;
+  using format_arg = basic_format_arg<Context>;
+
+ private:
+  // 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 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 detail::value<Context>* values_;
+    const format_arg* args_;
+  };
+
+  constexpr auto is_packed() const -> bool {
+    return (desc_ & detail::is_unpacked_bit) == 0;
+  }
+  auto has_named_args() const -> bool {
+    return (desc_ & detail::has_named_args_bit) != 0;
+  }
+
+  FMT_CONSTEXPR auto type(int index) const -> detail::type {
+    int shift = index * detail::packed_arg_bits;
+    unsigned int mask = (1 << detail::packed_arg_bits) - 1;
+    return static_cast<detail::type>((desc_ >> shift) & mask);
+  }
+
+  constexpr FMT_INLINE basic_format_args(unsigned long long desc,
+                                         const detail::value<Context>* values)
+      : desc_(desc), values_(values) {}
+  constexpr basic_format_args(unsigned long long desc, const format_arg* args)
+      : desc_(desc), args_(args) {}
+
+ public:
+  constexpr basic_format_args() : desc_(0), args_(nullptr) {}
+
+  /**
+   \rst
+   Constructs a `basic_format_args` object from `~fmt::format_arg_store`.
+   \endrst
+   */
+  template <typename... Args>
+  constexpr FMT_INLINE basic_format_args(
+      const format_arg_store<Context, Args...>& store)
+      : basic_format_args(format_arg_store<Context, Args...>::desc,
+                          store.data_.args()) {}
+
+  /**
+   \rst
+   Constructs a `basic_format_args` object from
+   `~fmt::dynamic_format_arg_store`.
+   \endrst
+   */
+  constexpr FMT_INLINE basic_format_args(
+      const dynamic_format_arg_store<Context>& store)
+      : basic_format_args(store.get_types(), store.data()) {}
+
+  /**
+   \rst
+   Constructs a `basic_format_args` object from a dynamic set of arguments.
+   \endrst
+   */
+  constexpr basic_format_args(const format_arg* args, int count)
+      : basic_format_args(detail::is_unpacked_bit | detail::to_unsigned(count),
+                          args) {}
+
+  /** Returns the argument with the specified id. */
+  FMT_CONSTEXPR auto get(int id) const -> format_arg {
+    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>
+  auto get(basic_string_view<Char> name) const -> format_arg {
+    int id = get_id(name);
+    return id >= 0 ? get(id) : format_arg();
+  }
+
+  template <typename Char>
+  auto get_id(basic_string_view<Char> name) const -> int {
+    if (!has_named_args()) return -1;
+    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;
+  }
+
+  auto max_size() const -> int {
+    unsigned long long max_packed = detail::max_packed_args;
+    return static_cast<int>(is_packed() ? max_packed
+                                        : desc_ & ~detail::is_unpacked_bit);
+  }
+};
+
+/** An alias to ``basic_format_args<format_context>``. */
+// A separate type would result in shorter symbols but break ABI compatibility
+// between clang and gcc on ARM (#1919).
+FMT_EXPORT using format_args = basic_format_args<format_context>;
+
+// We cannot use enum classes as bit fields because of a gcc bug, so we put them
+// in namespaces instead (https://gcc.gnu.org/bugzilla/show_bug.cgi?id=61414).
+// Additionally, if an underlying type is specified, older gcc incorrectly warns
+// that the type is too small. Both bugs are fixed in gcc 9.3.
+#if FMT_GCC_VERSION && FMT_GCC_VERSION < 903
+#  define FMT_ENUM_UNDERLYING_TYPE(type)
+#else
+#  define FMT_ENUM_UNDERLYING_TYPE(type) : type
+#endif
+namespace align {
+enum type FMT_ENUM_UNDERLYING_TYPE(unsigned char){none, left, right, center,
+                                                  numeric};
+}
+using align_t = align::type;
+namespace sign {
+enum type FMT_ENUM_UNDERLYING_TYPE(unsigned char){none, minus, plus, space};
+}
+using sign_t = sign::type;
+
+namespace detail {
+
+// Workaround an array initialization issue in gcc 4.8.
+template <typename Char> struct fill_t {
+ private:
+  enum { max_size = 4 };
+  Char data_[max_size] = {Char(' '), Char(0), Char(0), Char(0)};
+  unsigned char size_ = 1;
+
+ public:
+  FMT_CONSTEXPR void operator=(basic_string_view<Char> s) {
+    auto size = s.size();
+    FMT_ASSERT(size <= max_size, "invalid fill");
+    for (size_t i = 0; i < size; ++i) data_[i] = s[i];
+    size_ = static_cast<unsigned char>(size);
+  }
+
+  constexpr auto size() const -> size_t { return size_; }
+  constexpr auto data() const -> const Char* { return data_; }
+
+  FMT_CONSTEXPR auto operator[](size_t index) -> Char& { return data_[index]; }
+  FMT_CONSTEXPR auto operator[](size_t index) const -> const Char& {
+    return data_[index];
+  }
+};
+}  // namespace detail
+
+enum class presentation_type : unsigned char {
+  none,
+  dec,             // 'd'
+  oct,             // 'o'
+  hex_lower,       // 'x'
+  hex_upper,       // 'X'
+  bin_lower,       // 'b'
+  bin_upper,       // 'B'
+  hexfloat_lower,  // 'a'
+  hexfloat_upper,  // 'A'
+  exp_lower,       // 'e'
+  exp_upper,       // 'E'
+  fixed_lower,     // 'f'
+  fixed_upper,     // 'F'
+  general_lower,   // 'g'
+  general_upper,   // 'G'
+  chr,             // 'c'
+  string,          // 's'
+  pointer,         // 'p'
+  debug            // '?'
+};
+
+// Format specifiers for built-in and string types.
+template <typename Char = char> struct format_specs {
+  int width;
+  int precision;
+  presentation_type type;
+  align_t align : 4;
+  sign_t sign : 3;
+  bool alt : 1;  // Alternate form ('#').
+  bool localized : 1;
+  detail::fill_t<Char> fill;
+
+  constexpr format_specs()
+      : width(0),
+        precision(-1),
+        type(presentation_type::none),
+        align(align::none),
+        sign(sign::none),
+        alt(false),
+        localized(false) {}
+};
+
+namespace detail {
+
+enum class arg_id_kind { none, index, name };
+
+// An argument reference.
+template <typename Char> struct arg_ref {
+  FMT_CONSTEXPR arg_ref() : kind(arg_id_kind::none), val() {}
+
+  FMT_CONSTEXPR explicit arg_ref(int index)
+      : kind(arg_id_kind::index), val(index) {}
+  FMT_CONSTEXPR explicit arg_ref(basic_string_view<Char> name)
+      : kind(arg_id_kind::name), val(name) {}
+
+  FMT_CONSTEXPR auto operator=(int idx) -> arg_ref& {
+    kind = arg_id_kind::index;
+    val.index = idx;
+    return *this;
+  }
+
+  arg_id_kind kind;
+  union value {
+    FMT_CONSTEXPR value(int idx = 0) : index(idx) {}
+    FMT_CONSTEXPR value(basic_string_view<Char> n) : name(n) {}
+
+    int index;
+    basic_string_view<Char> name;
+  } val;
+};
+
+// Format specifiers with width and precision resolved at formatting rather
+// than parsing time to allow reusing the same parsed specifiers with
+// different sets of arguments (precompilation of format strings).
+template <typename Char = char>
+struct dynamic_format_specs : format_specs<Char> {
+  arg_ref<Char> width_ref;
+  arg_ref<Char> precision_ref;
+};
+
+// Converts a character to ASCII. Returns '\0' on conversion failure.
+template <typename Char, FMT_ENABLE_IF(std::is_integral<Char>::value ||
+                                       std::is_enum<Char>::value)>
+constexpr auto to_ascii(Char c) -> char {
+  return c <= 0xff ? static_cast<char>(c) : '\0';
+}
+
+// Returns the number of code units in a code point or 1 on error.
+template <typename Char>
+FMT_CONSTEXPR auto code_point_length(const Char* begin) -> int {
+  if (const_check(sizeof(Char) != 1)) return 1;
+  auto c = static_cast<unsigned char>(*begin);
+  return static_cast<int>((0x3a55000000000000ull >> (2 * (c >> 3))) & 0x3) + 1;
+}
+
+// Return the result via the out param to workaround gcc bug 77539.
+template <bool IS_CONSTEXPR, typename T, typename Ptr = const T*>
+FMT_CONSTEXPR auto find(Ptr first, Ptr last, T value, Ptr& out) -> bool {
+  for (out = first; out != last; ++out) {
+    if (*out == value) return true;
+  }
+  return false;
+}
+
+template <>
+inline auto find<false, char>(const char* first, const char* last, char value,
+                              const char*& out) -> bool {
+  out = static_cast<const char*>(
+      std::memchr(first, value, to_unsigned(last - first)));
+  return out != nullptr;
+}
+
+// Parses the range [begin, end) as an unsigned integer. This function assumes
+// that the range is non-empty and the first character is a digit.
+template <typename Char>
+FMT_CONSTEXPR auto parse_nonnegative_int(const Char*& begin, const Char* end,
+                                         int error_value) noexcept -> int {
+  FMT_ASSERT(begin != end && '0' <= *begin && *begin <= '9', "");
+  unsigned value = 0, prev = 0;
+  auto p = begin;
+  do {
+    prev = value;
+    value = value * 10 + unsigned(*p - '0');
+    ++p;
+  } while (p != end && '0' <= *p && *p <= '9');
+  auto num_digits = p - begin;
+  begin = p;
+  int digits10 = static_cast<int>(sizeof(int) * CHAR_BIT * 3 / 10);
+  if (num_digits <= digits10) return static_cast<int>(value);
+  // Check for overflow.
+  unsigned max = INT_MAX;
+  return num_digits == digits10 + 1 &&
+                 prev * 10ull + unsigned(p[-1] - '0') <= max
+             ? static_cast<int>(value)
+             : error_value;
+}
+
+FMT_CONSTEXPR inline auto parse_align(char c) -> align_t {
+  switch (c) {
+  case '<':
+    return align::left;
+  case '>':
+    return align::right;
+  case '^':
+    return align::center;
+  }
+  return align::none;
+}
+
+template <typename Char> constexpr auto is_name_start(Char c) -> bool {
+  return ('a' <= c && c <= 'z') || ('A' <= c && c <= 'Z') || c == '_';
+}
+
+template <typename Char, typename Handler>
+FMT_CONSTEXPR auto do_parse_arg_id(const Char* begin, const Char* end,
+                                   Handler&& handler) -> const Char* {
+  Char c = *begin;
+  if (c >= '0' && c <= '9') {
+    int index = 0;
+    if (c != '0')
+      index = parse_nonnegative_int(begin, end, INT_MAX);
+    else
+      ++begin;
+    if (begin == end || (*begin != '}' && *begin != ':'))
+      throw_format_error("invalid format string");
+    else
+      handler.on_index(index);
+    return begin;
+  }
+  if (!is_name_start(c)) {
+    throw_format_error("invalid format string");
+    return begin;
+  }
+  auto it = begin;
+  do {
+    ++it;
+  } while (it != end && (is_name_start(*it) || ('0' <= *it && *it <= '9')));
+  handler.on_name({begin, to_unsigned(it - begin)});
+  return it;
+}
+
+template <typename Char, typename Handler>
+FMT_CONSTEXPR FMT_INLINE auto parse_arg_id(const Char* begin, const Char* end,
+                                           Handler&& handler) -> const Char* {
+  FMT_ASSERT(begin != end, "");
+  Char c = *begin;
+  if (c != '}' && c != ':') return do_parse_arg_id(begin, end, handler);
+  handler.on_auto();
+  return begin;
+}
+
+template <typename Char> struct dynamic_spec_id_handler {
+  basic_format_parse_context<Char>& ctx;
+  arg_ref<Char>& ref;
+
+  FMT_CONSTEXPR void on_auto() {
+    int id = ctx.next_arg_id();
+    ref = arg_ref<Char>(id);
+    ctx.check_dynamic_spec(id);
+  }
+  FMT_CONSTEXPR void on_index(int id) {
+    ref = arg_ref<Char>(id);
+    ctx.check_arg_id(id);
+    ctx.check_dynamic_spec(id);
+  }
+  FMT_CONSTEXPR void on_name(basic_string_view<Char> id) {
+    ref = arg_ref<Char>(id);
+    ctx.check_arg_id(id);
+  }
+};
+
+// Parses [integer | "{" [arg_id] "}"].
+template <typename Char>
+FMT_CONSTEXPR auto parse_dynamic_spec(const Char* begin, const Char* end,
+                                      int& value, arg_ref<Char>& ref,
+                                      basic_format_parse_context<Char>& ctx)
+    -> const Char* {
+  FMT_ASSERT(begin != end, "");
+  if ('0' <= *begin && *begin <= '9') {
+    int val = parse_nonnegative_int(begin, end, -1);
+    if (val != -1)
+      value = val;
+    else
+      throw_format_error("number is too big");
+  } else if (*begin == '{') {
+    ++begin;
+    auto handler = dynamic_spec_id_handler<Char>{ctx, ref};
+    if (begin != end) begin = parse_arg_id(begin, end, handler);
+    if (begin != end && *begin == '}') return ++begin;
+    throw_format_error("invalid format string");
+  }
+  return begin;
+}
+
+template <typename Char>
+FMT_CONSTEXPR auto parse_precision(const Char* begin, const Char* end,
+                                   int& value, arg_ref<Char>& ref,
+                                   basic_format_parse_context<Char>& ctx)
+    -> const Char* {
+  ++begin;
+  if (begin == end || *begin == '}') {
+    throw_format_error("invalid precision");
+    return begin;
+  }
+  return parse_dynamic_spec(begin, end, value, ref, ctx);
+}
+
+enum class state { start, align, sign, hash, zero, width, precision, locale };
+
+// Parses standard format specifiers.
+template <typename Char>
+FMT_CONSTEXPR FMT_INLINE auto parse_format_specs(
+    const Char* begin, const Char* end, dynamic_format_specs<Char>& specs,
+    basic_format_parse_context<Char>& ctx, type arg_type) -> const Char* {
+  auto c = '\0';
+  if (end - begin > 1) {
+    auto next = to_ascii(begin[1]);
+    c = parse_align(next) == align::none ? to_ascii(*begin) : '\0';
+  } else {
+    if (begin == end) return begin;
+    c = to_ascii(*begin);
+  }
+
+  struct {
+    state current_state = state::start;
+    FMT_CONSTEXPR void operator()(state s, bool valid = true) {
+      if (current_state >= s || !valid)
+        throw_format_error("invalid format specifier");
+      current_state = s;
+    }
+  } enter_state;
+
+  using pres = presentation_type;
+  constexpr auto integral_set = sint_set | uint_set | bool_set | char_set;
+  struct {
+    const Char*& begin;
+    dynamic_format_specs<Char>& specs;
+    type arg_type;
+
+    FMT_CONSTEXPR auto operator()(pres pres_type, int set) -> const Char* {
+      if (!in(arg_type, set)) {
+        if (arg_type == type::none_type) return begin;
+        throw_format_error("invalid format specifier");
+      }
+      specs.type = pres_type;
+      return begin + 1;
+    }
+  } parse_presentation_type{begin, specs, arg_type};
+
+  for (;;) {
+    switch (c) {
+    case '<':
+    case '>':
+    case '^':
+      enter_state(state::align);
+      specs.align = parse_align(c);
+      ++begin;
+      break;
+    case '+':
+    case '-':
+    case ' ':
+      if (arg_type == type::none_type) return begin;
+      enter_state(state::sign, in(arg_type, sint_set | float_set));
+      switch (c) {
+      case '+':
+        specs.sign = sign::plus;
+        break;
+      case '-':
+        specs.sign = sign::minus;
+        break;
+      case ' ':
+        specs.sign = sign::space;
+        break;
+      }
+      ++begin;
+      break;
+    case '#':
+      if (arg_type == type::none_type) return begin;
+      enter_state(state::hash, is_arithmetic_type(arg_type));
+      specs.alt = true;
+      ++begin;
+      break;
+    case '0':
+      enter_state(state::zero);
+      if (!is_arithmetic_type(arg_type)) {
+        if (arg_type == type::none_type) return begin;
+        throw_format_error("format specifier requires numeric argument");
+      }
+      if (specs.align == align::none) {
+        // Ignore 0 if align is specified for compatibility with std::format.
+        specs.align = align::numeric;
+        specs.fill[0] = Char('0');
+      }
+      ++begin;
+      break;
+    case '1':
+    case '2':
+    case '3':
+    case '4':
+    case '5':
+    case '6':
+    case '7':
+    case '8':
+    case '9':
+    case '{':
+      enter_state(state::width);
+      begin = parse_dynamic_spec(begin, end, specs.width, specs.width_ref, ctx);
+      break;
+    case '.':
+      if (arg_type == type::none_type) return begin;
+      enter_state(state::precision,
+                  in(arg_type, float_set | string_set | cstring_set));
+      begin = parse_precision(begin, end, specs.precision, specs.precision_ref,
+                              ctx);
+      break;
+    case 'L':
+      if (arg_type == type::none_type) return begin;
+      enter_state(state::locale, is_arithmetic_type(arg_type));
+      specs.localized = true;
+      ++begin;
+      break;
+    case 'd':
+      return parse_presentation_type(pres::dec, integral_set);
+    case 'o':
+      return parse_presentation_type(pres::oct, integral_set);
+    case 'x':
+      return parse_presentation_type(pres::hex_lower, integral_set);
+    case 'X':
+      return parse_presentation_type(pres::hex_upper, integral_set);
+    case 'b':
+      return parse_presentation_type(pres::bin_lower, integral_set);
+    case 'B':
+      return parse_presentation_type(pres::bin_upper, integral_set);
+    case 'a':
+      return parse_presentation_type(pres::hexfloat_lower, float_set);
+    case 'A':
+      return parse_presentation_type(pres::hexfloat_upper, float_set);
+    case 'e':
+      return parse_presentation_type(pres::exp_lower, float_set);
+    case 'E':
+      return parse_presentation_type(pres::exp_upper, float_set);
+    case 'f':
+      return parse_presentation_type(pres::fixed_lower, float_set);
+    case 'F':
+      return parse_presentation_type(pres::fixed_upper, float_set);
+    case 'g':
+      return parse_presentation_type(pres::general_lower, float_set);
+    case 'G':
+      return parse_presentation_type(pres::general_upper, float_set);
+    case 'c':
+      if (arg_type == type::bool_type)
+        throw_format_error("invalid format specifier");
+      return parse_presentation_type(pres::chr, integral_set);
+    case 's':
+      return parse_presentation_type(pres::string,
+                                     bool_set | string_set | cstring_set);
+    case 'p':
+      return parse_presentation_type(pres::pointer, pointer_set | cstring_set);
+    case '?':
+      return parse_presentation_type(pres::debug,
+                                     char_set | string_set | cstring_set);
+    case '}':
+      return begin;
+    default: {
+      if (*begin == '}') return begin;
+      // Parse fill and alignment.
+      auto fill_end = begin + code_point_length(begin);
+      if (end - fill_end <= 0) {
+        throw_format_error("invalid format specifier");
+        return begin;
+      }
+      if (*begin == '{') {
+        throw_format_error("invalid fill character '{'");
+        return begin;
+      }
+      auto align = parse_align(to_ascii(*fill_end));
+      enter_state(state::align, align != align::none);
+      specs.fill = {begin, to_unsigned(fill_end - begin)};
+      specs.align = align;
+      begin = fill_end + 1;
+    }
+    }
+    if (begin == end) return begin;
+    c = to_ascii(*begin);
+  }
+}
+
+template <typename Char, typename Handler>
+FMT_CONSTEXPR auto parse_replacement_field(const Char* begin, const Char* end,
+                                           Handler&& handler) -> const Char* {
+  struct id_adapter {
+    Handler& handler;
+    int arg_id;
+
+    FMT_CONSTEXPR void on_auto() { arg_id = handler.on_arg_id(); }
+    FMT_CONSTEXPR void on_index(int id) { arg_id = handler.on_arg_id(id); }
+    FMT_CONSTEXPR void on_name(basic_string_view<Char> id) {
+      arg_id = handler.on_arg_id(id);
+    }
+  };
+
+  ++begin;
+  if (begin == end) return handler.on_error("invalid format string"), end;
+  if (*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, 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 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* from, const Char* to) {
+      if (from == to) return;
+      for (;;) {
+        const Char* p = nullptr;
+        if (!find<IS_CONSTEXPR>(from, to, Char('}'), p))
+          return handler_.on_text(from, to);
+        ++p;
+        if (p == to || *p != '}')
+          return handler_.on_error("unmatched '}' in format string");
+        handler_.on_text(from, p);
+        from = p + 1;
+      }
+    }
+    Handler& handler_;
+  } write = {handler};
+  while (begin != end) {
+    // Doing two passes with memchr (one for '{' and another for '}') is up to
+    // 2.5x faster than the naive one-pass implementation on big format strings.
+    const Char* p = begin;
+    if (*begin != '{' && !find<IS_CONSTEXPR>(begin + 1, end, Char('{'), p))
+      return write(begin, end);
+    write(begin, p);
+    begin = parse_replacement_field(p, end, handler);
+  }
+}
+
+template <typename T, bool = is_named_arg<T>::value> struct strip_named_arg {
+  using type = T;
+};
+template <typename T> struct strip_named_arg<T, true> {
+  using type = remove_cvref_t<decltype(T::value)>;
+};
+
+template <typename T, typename ParseContext>
+FMT_CONSTEXPR auto parse_format_specs(ParseContext& ctx)
+    -> decltype(ctx.begin()) {
+  using char_type = typename ParseContext::char_type;
+  using context = buffer_context<char_type>;
+  using mapped_type = conditional_t<
+      mapped_type_constant<T, context>::value != type::custom_type,
+      decltype(arg_mapper<context>().map(std::declval<const T&>())),
+      typename strip_named_arg<T>::type>;
+// LAMMPS customization. Fails to compile with (some) Intel compilers
+#if defined(__cpp_if_constexpr) && 1
+  if constexpr (std::is_default_constructible<
+                    formatter<mapped_type, char_type>>::value) {
+    return formatter<mapped_type, char_type>().parse(ctx);
+  } else {
+    type_is_unformattable_for<T, char_type> _;
+    return ctx.begin();
+  }
+#else
+  return formatter<mapped_type, char_type>().parse(ctx);
+#endif
+}
+
+// Checks char specs and returns true iff the presentation type is char-like.
+template <typename Char>
+FMT_CONSTEXPR auto check_char_specs(const format_specs<Char>& specs) -> bool {
+  if (specs.type != presentation_type::none &&
+      specs.type != presentation_type::chr &&
+      specs.type != presentation_type::debug) {
+    return false;
+  }
+  if (specs.align == align::numeric || specs.sign != sign::none || specs.alt)
+    throw_format_error("invalid format specifier for char");
+  return true;
+}
+
+#if FMT_USE_NONTYPE_TEMPLATE_ARGS
+template <int N, typename T, typename... Args, typename Char>
+constexpr auto get_arg_index_by_name(basic_string_view<Char> name) -> int {
+  if constexpr (is_statically_named_arg<T>()) {
+    if (name == T::name) return N;
+  }
+  if constexpr (sizeof...(Args) > 0)
+    return get_arg_index_by_name<N + 1, Args...>(name);
+  (void)name;  // Workaround an MSVC bug about "unused" parameter.
+  return -1;
+}
+#endif
+
+template <typename... Args, typename Char>
+FMT_CONSTEXPR auto get_arg_index_by_name(basic_string_view<Char> name) -> int {
+#if FMT_USE_NONTYPE_TEMPLATE_ARGS
+  if constexpr (sizeof...(Args) > 0)
+    return get_arg_index_by_name<0, Args...>(name);
+#endif
+  (void)name;
+  return -1;
+}
+
+template <typename Char, typename... Args> class format_string_checker {
+ private:
+  using parse_context_type = compile_parse_context<Char>;
+  static constexpr int num_args = sizeof...(Args);
+
+  // Format specifier parsing function.
+  // In the future basic_format_parse_context will replace compile_parse_context
+  // here and will use is_constant_evaluated and downcasting to access the data
+  // needed for compile-time checks: https://godbolt.org/z/GvWzcTjh1.
+  using parse_func = const Char* (*)(parse_context_type&);
+
+  type types_[num_args > 0 ? static_cast<size_t>(num_args) : 1];
+  parse_context_type context_;
+  parse_func parse_funcs_[num_args > 0 ? static_cast<size_t>(num_args) : 1];
+
+ public:
+  explicit FMT_CONSTEXPR format_string_checker(basic_string_view<Char> fmt)
+      : types_{mapped_type_constant<Args, buffer_context<Char>>::value...},
+        context_(fmt, num_args, types_),
+        parse_funcs_{&parse_format_specs<Args, parse_context_type>...} {}
+
+  FMT_CONSTEXPR void on_text(const Char*, const Char*) {}
+
+  FMT_CONSTEXPR auto on_arg_id() -> int { return context_.next_arg_id(); }
+  FMT_CONSTEXPR auto on_arg_id(int id) -> int {
+    return context_.check_arg_id(id), id;
+  }
+  FMT_CONSTEXPR auto on_arg_id(basic_string_view<Char> id) -> int {
+#if FMT_USE_NONTYPE_TEMPLATE_ARGS
+    auto index = get_arg_index_by_name<Args...>(id);
+    if (index < 0) on_error("named argument is not found");
+    return index;
+#else
+    (void)id;
+    on_error("compile-time checks for named arguments require C++20 support");
+    return 0;
+#endif
+  }
+
+  FMT_CONSTEXPR void on_replacement_field(int id, const Char* begin) {
+    on_format_specs(id, begin, begin);  // Call parse() on empty specs.
+  }
+
+  FMT_CONSTEXPR auto on_format_specs(int id, const Char* begin, const Char*)
+      -> const Char* {
+    context_.advance_to(begin);
+    // id >= 0 check is a workaround for gcc 10 bug (#2065).
+    return id >= 0 && id < num_args ? parse_funcs_[id](context_) : begin;
+  }
+
+  FMT_CONSTEXPR void on_error(const char* message) {
+    throw_format_error(message);
+  }
+};
+
+// Reports a compile-time error if S is not a valid format string.
+template <typename..., typename S, FMT_ENABLE_IF(!is_compile_string<S>::value)>
+FMT_INLINE void check_format_string(const S&) {
+#ifdef FMT_ENFORCE_COMPILE_STRING
+  static_assert(is_compile_string<S>::value,
+                "FMT_ENFORCE_COMPILE_STRING requires all format strings to use "
+                "FMT_STRING.");
+#endif
+}
+template <typename... Args, typename S,
+          FMT_ENABLE_IF(is_compile_string<S>::value)>
+void check_format_string(S format_str) {
+  using char_t = typename S::char_type;
+  FMT_CONSTEXPR auto s = basic_string_view<char_t>(format_str);
+  using checker = format_string_checker<char_t, remove_cvref_t<Args>...>;
+  FMT_CONSTEXPR bool error = (parse_format_string<true>(s, checker(s)), true);
+  ignore_unused(error);
+}
+
+template <typename Char = char> struct vformat_args {
+  using type = basic_format_args<
+      basic_format_context<back_insert_iterator<buffer<Char>>, Char>>;
+};
+template <> struct vformat_args<char> {
+  using type = format_args;
+};
+
+// Use vformat_args and avoid type_identity to keep symbols short.
+template <typename Char>
+void vformat_to(buffer<Char>& buf, basic_string_view<Char> fmt,
+                typename vformat_args<Char>::type args, locale_ref loc = {});
+
+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 detail
+
+FMT_BEGIN_EXPORT
+
+// A formatter specialization for natively supported types.
+template <typename T, typename Char>
+struct formatter<T, Char,
+                 enable_if_t<detail::type_constant<T, Char>::value !=
+                             detail::type::custom_type>> {
+ private:
+  detail::dynamic_format_specs<Char> specs_;
+
+ public:
+  template <typename ParseContext>
+  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> const Char* {
+    auto type = detail::type_constant<T, Char>::value;
+    auto end =
+        detail::parse_format_specs(ctx.begin(), ctx.end(), specs_, ctx, type);
+    if (type == detail::type::char_type) detail::check_char_specs(specs_);
+    return end;
+  }
+
+  template <detail::type U = detail::type_constant<T, Char>::value,
+            FMT_ENABLE_IF(U == detail::type::string_type ||
+                          U == detail::type::cstring_type ||
+                          U == detail::type::char_type)>
+  FMT_CONSTEXPR void set_debug_format(bool set = true) {
+    specs_.type = set ? presentation_type::debug : presentation_type::none;
+  }
+
+  template <typename FormatContext>
+  FMT_CONSTEXPR auto format(const T& val, FormatContext& ctx) const
+      -> decltype(ctx.out());
+};
+
+template <typename Char = char> struct runtime_format_string {
+  basic_string_view<Char> str;
+};
+
+/** A compile-time format string. */
+template <typename Char, typename... Args> class basic_format_string {
+ private:
+  basic_string_view<Char> str_;
+
+ public:
+  template <typename S,
+            FMT_ENABLE_IF(
+                std::is_convertible<const S&, basic_string_view<Char>>::value)>
+  FMT_CONSTEVAL FMT_INLINE basic_format_string(const S& s) : str_(s) {
+    static_assert(
+        detail::count<
+            (std::is_base_of<detail::view, remove_reference_t<Args>>::value &&
+             std::is_reference<Args>::value)...>() == 0,
+        "passing views as lvalues is disallowed");
+#ifdef FMT_HAS_CONSTEVAL
+    if constexpr (detail::count_named_args<Args...>() ==
+                  detail::count_statically_named_args<Args...>()) {
+      using checker =
+          detail::format_string_checker<Char, remove_cvref_t<Args>...>;
+      detail::parse_format_string<true>(str_, checker(s));
+    }
+#else
+    detail::check_format_string<Args...>(s);
+#endif
+  }
+  basic_format_string(runtime_format_string<Char> fmt) : str_(fmt.str) {}
+
+  FMT_INLINE operator basic_string_view<Char>() const { return str_; }
+  FMT_INLINE auto get() const -> basic_string_view<Char> { return str_; }
+};
+
+#if FMT_GCC_VERSION && FMT_GCC_VERSION < 409
+// Workaround broken conversion on older gcc.
+template <typename...> using format_string = string_view;
+inline auto runtime(string_view s) -> string_view { return s; }
+#else
+template <typename... Args>
+using format_string = basic_format_string<char, type_identity_t<Args>...>;
+/**
+  \rst
+  Creates a runtime format string.
+
+  **Example**::
+
+    // Check format string at runtime instead of compile-time.
+    fmt::print(fmt::runtime("{:d}"), "I am not a number");
+  \endrst
+ */
+inline auto runtime(string_view s) -> runtime_format_string<> { return {{s}}; }
+#endif
+
+FMT_API auto vformat(string_view fmt, format_args args) -> basic_string<char>;
+
+/**
+  \rst
+  Formats ``args`` according to specifications in ``fmt`` and returns the result
+  as a string.
+
+  **Example**::
+
+    #include <fmt/core.h>
+    std::string message = fmt::format("The answer is {}.", 42);
+  \endrst
+*/
+template <typename... T>
+FMT_NODISCARD FMT_INLINE auto format(format_string<T...> fmt, T&&... args)
+    -> basic_string<char> {
+  return vformat(fmt, fmt::make_format_args(args...));
+}
+
+/** Formats a string and writes the output to ``out``. */
+template <typename OutputIt,
+          FMT_ENABLE_IF(detail::is_output_iterator<OutputIt, char>::value)>
+auto vformat_to(OutputIt out, string_view fmt, format_args args) -> OutputIt {
+  auto&& buf = detail::get_buffer<char>(out);
+  detail::vformat_to(buf, fmt, args, {});
+  return detail::get_iterator(buf, out);
+}
+
+/**
+ \rst
+ Formats ``args`` according to specifications in ``fmt``, writes the result to
+ the output iterator ``out`` and returns the iterator past the end of the output
+ range. `format_to` does not append a terminating null character.
+
+ **Example**::
+
+   auto out = std::vector<char>();
+   fmt::format_to(fmt::back_inserter(out), "{}", 42);
+ \endrst
+ */
+template <typename OutputIt, typename... T,
+          FMT_ENABLE_IF(detail::is_output_iterator<OutputIt, char>::value)>
+FMT_INLINE auto format_to(OutputIt out, format_string<T...> fmt, T&&... args)
+    -> OutputIt {
+  return vformat_to(out, fmt, fmt::make_format_args(args...));
+}
+
+template <typename OutputIt> struct format_to_n_result {
+  /** Iterator past the end of the output range. */
+  OutputIt out;
+  /** Total (not truncated) output size. */
+  size_t size;
+};
+
+template <typename OutputIt, typename... T,
+          FMT_ENABLE_IF(detail::is_output_iterator<OutputIt, char>::value)>
+auto vformat_to_n(OutputIt out, size_t n, string_view fmt, format_args args)
+    -> format_to_n_result<OutputIt> {
+  using traits = detail::fixed_buffer_traits;
+  auto buf = detail::iterator_buffer<OutputIt, char, traits>(out, n);
+  detail::vformat_to(buf, fmt, args, {});
+  return {buf.out(), buf.count()};
+}
+
+/**
+  \rst
+  Formats ``args`` according to specifications in ``fmt``, writes up to ``n``
+  characters of the result to the output iterator ``out`` and returns the total
+  (not truncated) output size and the iterator past the end of the output range.
+  `format_to_n` does not append a terminating null character.
+  \endrst
+ */
+template <typename OutputIt, typename... T,
+          FMT_ENABLE_IF(detail::is_output_iterator<OutputIt, char>::value)>
+FMT_INLINE auto format_to_n(OutputIt out, size_t n, format_string<T...> fmt,
+                            T&&... args) -> format_to_n_result<OutputIt> {
+  return vformat_to_n(out, n, fmt, fmt::make_format_args(args...));
+}
+
+/** Returns the number of chars in the output of ``format(fmt, args...)``. */
+template <typename... T>
+FMT_NODISCARD FMT_INLINE auto formatted_size(format_string<T...> fmt,
+                                             T&&... args) -> size_t {
+  auto buf = detail::counting_buffer<>();
+  detail::vformat_to<char>(buf, fmt, fmt::make_format_args(args...), {});
+  return buf.count();
+}
+
+FMT_API void vprint(string_view fmt, format_args args);
+FMT_API void vprint(std::FILE* f, string_view fmt, format_args args);
+
+/**
+  \rst
+  Formats ``args`` according to specifications in ``fmt`` and writes the output
+  to ``stdout``.
+
+  **Example**::
+
+    fmt::print("Elapsed time: {0:.2f} seconds", 1.23);
+  \endrst
+ */
+template <typename... T>
+FMT_INLINE void print(format_string<T...> fmt, T&&... args) {
+  const auto& vargs = fmt::make_format_args(args...);
+  return detail::is_utf8() ? vprint(fmt, vargs)
+                           : detail::vprint_mojibake(stdout, fmt, vargs);
+}
+
+/**
+  \rst
+  Formats ``args`` according to specifications in ``fmt`` and writes the
+  output to the file ``f``.
+
+  **Example**::
+
+    fmt::print(stderr, "Don't {}!", "panic");
+  \endrst
+ */
+template <typename... T>
+FMT_INLINE void print(std::FILE* f, format_string<T...> fmt, T&&... args) {
+  const auto& vargs = fmt::make_format_args(args...);
+  return detail::is_utf8() ? vprint(f, fmt, vargs)
+                           : detail::vprint_mojibake(f, fmt, vargs);
+}
+
+/**
+  Formats ``args`` according to specifications in ``fmt`` and writes the
+  output to the file ``f`` followed by a newline.
+ */
+template <typename... T>
+FMT_INLINE void println(std::FILE* f, format_string<T...> fmt, T&&... args) {
+  return fmt::print(f, "{}\n", fmt::format(fmt, std::forward<T>(args)...));
+}
+
+/**
+  Formats ``args`` according to specifications in ``fmt`` and writes the output
+  to ``stdout`` followed by a newline.
+ */
+template <typename... T>
+FMT_INLINE void println(format_string<T...> fmt, T&&... args) {
+  return fmt::println(stdout, fmt, std::forward<T>(args)...);
+}
+
+FMT_END_EXPORT
+FMT_GCC_PRAGMA("GCC pop_options")
+FMT_END_NAMESPACE
+
+#ifdef FMT_HEADER_ONLY
+#  include "format.h"
+#endif
+#endif  // FMT_CORE_H_
diff --git a/src/fmt/format-inl.h b/src/fmt/format-inl.h
index a887483b6f..8da1c17f36 100644
--- a/src/fmt/format-inl.h
+++ b/src/fmt/format-inl.h
@@ -8,19 +8,17 @@
 #ifndef FMT_FORMAT_INL_H_
 #define FMT_FORMAT_INL_H_
 
-#ifndef FMT_MODULE
-#  include <algorithm>
-#  include <cerrno>  // errno
-#  include <climits>
-#  include <cmath>
-#  include <exception>
+#include <algorithm>
+#include <cerrno>  // errno
+#include <climits>
+#include <cmath>
+#include <exception>
 
-#  if !defined(FMT_STATIC_THOUSANDS_SEPARATOR)
-#    include <locale>
-#  endif
+#ifndef FMT_STATIC_THOUSANDS_SEPARATOR
+#  include <locale>
 #endif
 
-#if defined(_WIN32) && !defined(FMT_USE_WRITE_CONSOLE)
+#if defined(_WIN32) && !defined(FMT_WINDOWS_NO_WCHAR)
 #  include <io.h>  // _isatty
 #endif
 
@@ -54,7 +52,7 @@ FMT_FUNC void format_error_code(detail::buffer<char>& out, int error_code,
     ++error_code_size;
   }
   error_code_size += detail::to_unsigned(detail::count_digits(abs_value));
-  auto it = appender(out);
+  auto it = buffer_appender<char>(out);
   if (message.size() <= inline_buffer_size - error_code_size)
     fmt::format_to(it, FMT_STRING("{}{}"), message, SEP);
   fmt::format_to(it, FMT_STRING("{}{}"), ERROR_STR, error_code);
@@ -111,12 +109,8 @@ template <typename Char> FMT_FUNC Char decimal_point_impl(locale_ref) {
 #endif
 
 FMT_FUNC auto write_loc(appender out, loc_value value,
-                        const format_specs& specs, locale_ref loc) -> bool {
-#ifdef FMT_STATIC_THOUSANDS_SEPARATOR
-  value.visit(loc_writer<>{
-      out, specs, std::string(1, FMT_STATIC_THOUSANDS_SEPARATOR), "\3", "."});
-  return true;
-#else
+                        const format_specs<>& specs, locale_ref loc) -> bool {
+#ifndef FMT_STATIC_THOUSANDS_SEPARATOR
   auto locale = loc.get<std::locale>();
   // We cannot use the num_put<char> facet because it may produce output in
   // a wrong encoding.
@@ -125,10 +119,11 @@ FMT_FUNC auto write_loc(appender out, loc_value value,
     return std::use_facet<facet>(locale).put(out, value, specs);
   return facet(locale).put(out, value, specs);
 #endif
+  return false;
 }
 }  // namespace detail
 
-FMT_FUNC void report_error(const char* message) {
+FMT_FUNC void throw_format_error(const char* message) {
   FMT_THROW(format_error(message));
 }
 
@@ -143,7 +138,7 @@ template <typename Locale> format_facet<Locale>::format_facet(Locale& loc) {
 
 template <>
 FMT_API FMT_FUNC auto format_facet<std::locale>::do_put(
-    appender out, loc_value val, const format_specs& specs) const -> bool {
+    appender out, loc_value val, const format_specs<>& specs) const -> bool {
   return val.visit(
       detail::loc_writer<>{out, specs, separator_, grouping_, decimal_point_});
 }
@@ -1416,7 +1411,7 @@ FMT_FUNC void format_system_error(detail::buffer<char>& out, int error_code,
                                   const char* message) noexcept {
   FMT_TRY {
     auto ec = std::error_code(error_code, std::generic_category());
-    detail::write(appender(out), std::system_error(ec, message).what());
+    write(std::back_inserter(out), std::system_error(ec, message).what());
     return;
   }
   FMT_CATCH(...) {}
@@ -1437,241 +1432,7 @@ FMT_FUNC auto vformat(string_view fmt, format_args args) -> std::string {
 }
 
 namespace detail {
-
-template <typename T> struct span {
-  T* data;
-  size_t size;
-};
-
-template <typename F> auto flockfile(F* f) -> decltype(_lock_file(f)) {
-  _lock_file(f);
-}
-template <typename F> auto funlockfile(F* f) -> decltype(_unlock_file(f)) {
-  _unlock_file(f);
-}
-
-#ifndef getc_unlocked
-template <typename F> auto getc_unlocked(F* f) -> decltype(_fgetc_nolock(f)) {
-  return _fgetc_nolock(f);
-}
-#endif
-
-template <typename F = FILE, typename Enable = void>
-struct has_flockfile : std::false_type {};
-
-template <typename F>
-struct has_flockfile<F, void_t<decltype(flockfile(&std::declval<F&>()))>>
-    : std::true_type {};
-
-// A FILE wrapper. F is FILE defined as a template parameter to make system API
-// detection work.
-template <typename F> class file_base {
- public:
-  F* file_;
-
- public:
-  file_base(F* file) : file_(file) {}
-  operator F*() const { return file_; }
-
-  // Reads a code unit from the stream.
-  auto get() -> int {
-    int result = getc_unlocked(file_);
-    if (result == EOF && ferror(file_) != 0)
-      FMT_THROW(system_error(errno, FMT_STRING("getc failed")));
-    return result;
-  }
-
-  // Puts the code unit back into the stream buffer.
-  void unget(char c) {
-    if (ungetc(c, file_) == EOF)
-      FMT_THROW(system_error(errno, FMT_STRING("ungetc failed")));
-  }
-
-  void flush() { fflush(this->file_); }
-};
-
-// A FILE wrapper for glibc.
-template <typename F> class glibc_file : public file_base<F> {
- private:
-  enum {
-    line_buffered = 0x200,  // _IO_LINE_BUF
-    unbuffered = 2          // _IO_UNBUFFERED
-  };
-
- public:
-  using file_base<F>::file_base;
-
-  auto is_buffered() const -> bool {
-    return (this->file_->_flags & unbuffered) == 0;
-  }
-
-  void init_buffer() {
-    if (this->file_->_IO_write_ptr) return;
-    // Force buffer initialization by placing and removing a char in a buffer.
-    putc_unlocked(0, this->file_);
-    --this->file_->_IO_write_ptr;
-  }
-
-  // Returns the file's read buffer.
-  auto get_read_buffer() const -> span<const char> {
-    auto ptr = this->file_->_IO_read_ptr;
-    return {ptr, to_unsigned(this->file_->_IO_read_end - ptr)};
-  }
-
-  // Returns the file's write buffer.
-  auto get_write_buffer() const -> span<char> {
-    auto ptr = this->file_->_IO_write_ptr;
-    return {ptr, to_unsigned(this->file_->_IO_buf_end - ptr)};
-  }
-
-  void advance_write_buffer(size_t size) { this->file_->_IO_write_ptr += size; }
-
-  bool needs_flush() const {
-    if ((this->file_->_flags & line_buffered) == 0) return false;
-    char* end = this->file_->_IO_write_end;
-    return memchr(end, '\n', to_unsigned(this->file_->_IO_write_ptr - end));
-  }
-
-  void flush() { fflush_unlocked(this->file_); }
-};
-
-// A FILE wrapper for Apple's libc.
-template <typename F> class apple_file : public file_base<F> {
- private:
-  enum {
-    line_buffered = 1,  // __SNBF
-    unbuffered = 2      // __SLBF
-  };
-
- public:
-  using file_base<F>::file_base;
-
-  auto is_buffered() const -> bool {
-    return (this->file_->_flags & unbuffered) == 0;
-  }
-
-  void init_buffer() {
-    if (this->file_->_p) return;
-    // Force buffer initialization by placing and removing a char in a buffer.
-    putc_unlocked(0, this->file_);
-    --this->file_->_p;
-    ++this->file_->_w;
-  }
-
-  auto get_read_buffer() const -> span<const char> {
-    return {reinterpret_cast<char*>(this->file_->_p),
-            to_unsigned(this->file_->_r)};
-  }
-
-  auto get_write_buffer() const -> span<char> {
-    return {reinterpret_cast<char*>(this->file_->_p),
-            to_unsigned(this->file_->_bf._base + this->file_->_bf._size -
-                        this->file_->_p)};
-  }
-
-  void advance_write_buffer(size_t size) {
-    this->file_->_p += size;
-    this->file_->_w -= size;
-  }
-
-  bool needs_flush() const {
-    if ((this->file_->_flags & line_buffered) == 0) return false;
-    return memchr(this->file_->_p + this->file_->_w, '\n',
-                  to_unsigned(-this->file_->_w));
-  }
-};
-
-// A fallback FILE wrapper.
-template <typename F> class fallback_file : public file_base<F> {
- private:
-  char next_;  // The next unconsumed character in the buffer.
-  bool has_next_ = false;
-
- public:
-  using file_base<F>::file_base;
-
-  auto is_buffered() const -> bool { return false; }
-  auto needs_flush() const -> bool { return false; }
-  void init_buffer() {}
-
-  auto get_read_buffer() const -> span<const char> {
-    return {&next_, has_next_ ? 1u : 0u};
-  }
-
-  auto get_write_buffer() const -> span<char> { return {nullptr, 0}; }
-
-  void advance_write_buffer(size_t) {}
-
-  auto get() -> int {
-    has_next_ = false;
-    return file_base<F>::get();
-  }
-
-  void unget(char c) {
-    file_base<F>::unget(c);
-    next_ = c;
-    has_next_ = true;
-  }
-};
-
-#ifndef FMT_USE_FALLBACK_FILE
-#  define FMT_USE_FALLBACK_FILE 1
-#endif
-
-template <typename F,
-          FMT_ENABLE_IF(sizeof(F::_p) != 0 && !FMT_USE_FALLBACK_FILE)>
-auto get_file(F* f, int) -> apple_file<F> {
-  return f;
-}
-template <typename F,
-          FMT_ENABLE_IF(sizeof(F::_IO_read_ptr) != 0 && !FMT_USE_FALLBACK_FILE)>
-inline auto get_file(F* f, int) -> glibc_file<F> {
-  return f;
-}
-
-inline auto get_file(FILE* f, ...) -> fallback_file<FILE> { return f; }
-
-using file_ref = decltype(get_file(static_cast<FILE*>(nullptr), 0));
-
-template <typename F = FILE, typename Enable = void>
-class file_print_buffer : public buffer<char> {
- public:
-  explicit file_print_buffer(F*) : buffer(nullptr, size_t()) {}
-};
-
-template <typename F>
-class file_print_buffer<F, enable_if_t<has_flockfile<F>::value>>
-    : public buffer<char> {
- private:
-  file_ref file_;
-
-  static void grow(buffer<char>& base, size_t) {
-    auto& self = static_cast<file_print_buffer&>(base);
-    self.file_.advance_write_buffer(self.size());
-    if (self.file_.get_write_buffer().size == 0) self.file_.flush();
-    auto buf = self.file_.get_write_buffer();
-    FMT_ASSERT(buf.size > 0, "");
-    self.set(buf.data, buf.size);
-    self.clear();
-  }
-
- public:
-  explicit file_print_buffer(F* f) : buffer(grow, size_t()), file_(f) {
-    flockfile(f);
-    file_.init_buffer();
-    auto buf = file_.get_write_buffer();
-    set(buf.data, buf.size);
-  }
-  ~file_print_buffer() {
-    file_.advance_write_buffer(size());
-    bool flush = file_.needs_flush();
-    F* f = file_;    // Make funlockfile depend on the template parameter F
-    funlockfile(f);  // for the system API detection to work.
-    if (flush) fflush(file_);
-  }
-};
-
-#if !defined(_WIN32) || defined(FMT_USE_WRITE_CONSOLE)
+#if !defined(_WIN32) || defined(FMT_WINDOWS_NO_WCHAR)
 FMT_FUNC auto write_console(int, string_view) -> bool { return false; }
 #else
 using dword = conditional_t<sizeof(long) == 4, unsigned long, unsigned>;
@@ -1687,17 +1448,15 @@ FMT_FUNC bool write_console(int fd, string_view text) {
 
 #ifdef _WIN32
 // Print assuming legacy (non-Unicode) encoding.
-FMT_FUNC void vprint_mojibake(std::FILE* f, string_view fmt, format_args args,
-                              bool newline) {
+FMT_FUNC void vprint_mojibake(std::FILE* f, string_view fmt, format_args args) {
   auto buffer = memory_buffer();
   detail::vformat_to(buffer, fmt, args);
-  if (newline) buffer.push_back('\n');
   fwrite_fully(buffer.data(), buffer.size(), f);
 }
 #endif
 
 FMT_FUNC void print(std::FILE* f, string_view text) {
-#if defined(_WIN32) && !defined(FMT_USE_WRITE_CONSOLE)
+#ifdef _WIN32
   int fd = _fileno(f);
   if (_isatty(fd)) {
     std::fflush(f);
@@ -1708,23 +1467,9 @@ FMT_FUNC void print(std::FILE* f, string_view text) {
 }
 }  // namespace detail
 
-FMT_FUNC void vprint_buffered(std::FILE* f, string_view fmt, format_args args) {
-  auto buffer = memory_buffer();
-  detail::vformat_to(buffer, fmt, args);
-  detail::print(f, {buffer.data(), buffer.size()});
-}
-
 FMT_FUNC void vprint(std::FILE* f, string_view fmt, format_args args) {
-  if (!detail::file_ref(f).is_buffered() || !detail::has_flockfile<>())
-    return vprint_buffered(f, fmt, args);
-  auto&& buffer = detail::file_print_buffer<>(f);
-  return detail::vformat_to(buffer, fmt, args);
-}
-
-FMT_FUNC void vprintln(std::FILE* f, string_view fmt, format_args args) {
   auto buffer = memory_buffer();
   detail::vformat_to(buffer, fmt, args);
-  buffer.push_back('\n');
   detail::print(f, {buffer.data(), buffer.size()});
 }
 
diff --git a/src/fmt/format.h b/src/fmt/format.h
index 67f0ab739b..8cdf95b7bd 100644
--- a/src/fmt/format.h
+++ b/src/fmt/format.h
@@ -33,39 +33,31 @@
 #ifndef FMT_FORMAT_H_
 #define FMT_FORMAT_H_
 
-#ifndef _LIBCPP_REMOVE_TRANSITIVE_INCLUDES
-#  define _LIBCPP_REMOVE_TRANSITIVE_INCLUDES
-#  define FMT_REMOVE_TRANSITIVE_INCLUDES
+#include <cmath>             // std::signbit
+#include <cstdint>           // uint32_t
+#include <cstring>           // std::memcpy
+#include <initializer_list>  // std::initializer_list
+#include <iterator>
+#include <limits>        // std::numeric_limits
+#include <memory>        // std::uninitialized_copy
+#include <stdexcept>     // std::runtime_error
+#include <system_error>  // std::system_error
+
+#ifdef __cpp_lib_bit_cast
+#  include <bit>  // std::bit_cast
 #endif
 
-#include "base.h"
-
-#ifndef FMT_MODULE
-#  include <cmath>             // std::signbit
-#  include <cstdint>           // uint32_t
-#  include <cstring>           // std::memcpy
-#  include <initializer_list>  // std::initializer_list
-#  include <limits>            // std::numeric_limits
-#  if defined(__GLIBCXX__) && !defined(_GLIBCXX_USE_DUAL_ABI)
-// Workaround for pre gcc 5 libstdc++.
-#    include <memory>  // std::allocator_traits
-#  endif
-#  include <stdexcept>     // std::runtime_error
-#  include <string>        // std::string
-#  include <system_error>  // std::system_error
-
-// Checking FMT_CPLUSPLUS for warning suppression in MSVC.
-#  if FMT_HAS_INCLUDE(<bit>) && FMT_CPLUSPLUS > 201703L
-#    include <bit>  // std::bit_cast
-#  endif
+#include "core.h"
 
 // libc++ supports string_view in pre-c++17.
-#  if FMT_HAS_INCLUDE(<string_view>) && \
-      (FMT_CPLUSPLUS >= 201703L || defined(_LIBCPP_VERSION))
-#    include <string_view>
-#    define FMT_USE_STRING_VIEW
-#  endif
-#endif  // FMT_MODULE
+#if FMT_HAS_INCLUDE(<string_view>) && \
+    (FMT_CPLUSPLUS >= 201703L || defined(_LIBCPP_VERSION))
+#  include <string_view>
+#  define FMT_USE_STRING_VIEW
+#elif FMT_HAS_INCLUDE("experimental/string_view") && FMT_CPLUSPLUS >= 201402L
+#  include <experimental/string_view>
+#  define FMT_USE_EXPERIMENTAL_STRING_VIEW
+#endif
 
 #if defined __cpp_inline_variables && __cpp_inline_variables >= 201606L
 #  define FMT_INLINE_VARIABLE inline
@@ -73,6 +65,17 @@
 #  define FMT_INLINE_VARIABLE
 #endif
 
+#if FMT_HAS_CPP17_ATTRIBUTE(fallthrough)
+#  define FMT_FALLTHROUGH [[fallthrough]]
+#elif defined(__clang__)
+#  define FMT_FALLTHROUGH [[clang::fallthrough]]
+#elif FMT_GCC_VERSION >= 700 && \
+    (!defined(__EDG_VERSION__) || __EDG_VERSION__ >= 520)
+#  define FMT_FALLTHROUGH [[gnu::fallthrough]]
+#else
+#  define FMT_FALLTHROUGH
+#endif
+
 #ifndef FMT_NO_UNIQUE_ADDRESS
 #  if FMT_CPLUSPLUS >= 202002L
 #    if FMT_HAS_CPP_ATTRIBUTE(no_unique_address)
@@ -106,13 +109,6 @@
 #  define FMT_NOINLINE
 #endif
 
-namespace std {
-template <> struct iterator_traits<fmt::appender> {
-  using iterator_category = output_iterator_tag;
-  using value_type = char;
-};
-}  // namespace std
-
 #ifndef FMT_THROW
 #  if FMT_EXCEPTIONS
 #    if FMT_MSC_VERSION || defined(__NVCC__)
@@ -136,6 +132,14 @@ FMT_END_NAMESPACE
 #  endif
 #endif
 
+#if FMT_EXCEPTIONS
+#  define FMT_TRY try
+#  define FMT_CATCH(x) catch (x)
+#else
+#  define FMT_TRY if (true)
+#  define FMT_CATCH(x) if (false)
+#endif
+
 #ifndef FMT_MAYBE_UNUSED
 #  if FMT_HAS_CPP17_ATTRIBUTE(maybe_unused)
 #    define FMT_MAYBE_UNUSED [[maybe_unused]]
@@ -269,12 +273,19 @@ inline auto ctzll(uint64_t x) -> int {
 FMT_END_NAMESPACE
 #endif
 
+namespace std {
+template <> struct iterator_traits<fmt::appender> {
+  using value_type = void;
+  using iterator_category = std::output_iterator_tag;
+};
+template <typename Container>
+struct iterator_traits<fmt::back_insert_iterator<Container>> {
+  using value_type = void;
+  using iterator_category = std::output_iterator_tag;
+};
+}  // namespace std
+
 FMT_BEGIN_NAMESPACE
-
-template <typename Char, typename Traits, typename Allocator>
-struct is_contiguous<std::basic_string<Char, Traits, Allocator>>
-    : std::true_type {};
-
 namespace detail {
 
 FMT_CONSTEXPR inline void abort_fuzzing_if(bool condition) {
@@ -286,10 +297,25 @@ FMT_CONSTEXPR inline void abort_fuzzing_if(bool condition) {
 
 #if defined(FMT_USE_STRING_VIEW)
 template <typename Char> using std_string_view = std::basic_string_view<Char>;
+#elif defined(FMT_USE_EXPERIMENTAL_STRING_VIEW)
+template <typename Char>
+using std_string_view = std::experimental::basic_string_view<Char>;
 #else
 template <typename T> struct std_string_view {};
 #endif
 
+template <typename CharT, CharT... C> struct string_literal {
+  static constexpr CharT value[sizeof...(C)] = {C...};
+  constexpr operator basic_string_view<CharT>() const {
+    return {value, sizeof...(C)};
+  }
+};
+
+#if FMT_CPLUSPLUS < 201703L
+template <typename CharT, CharT... C>
+constexpr CharT string_literal<CharT, C...>::value[sizeof...(C)];
+#endif
+
 // Implementation of std::bit_cast for pre-C++20.
 template <typename To, typename From, FMT_ENABLE_IF(sizeof(To) == sizeof(From))>
 FMT_CONSTEXPR20 auto bit_cast(const From& from) -> To {
@@ -446,8 +472,7 @@ template <typename T> constexpr auto num_bits() -> int {
 }
 // std::numeric_limits<T>::digits may return 0 for 128-bit ints.
 template <> constexpr auto num_bits<int128_opt>() -> int { return 128; }
-template <> constexpr auto num_bits<uint128_opt>() -> int { return 128; }
-template <> constexpr auto num_bits<uint128_fallback>() -> int { return 128; }
+template <> constexpr auto num_bits<uint128_t>() -> int { return 128; }
 
 // A heterogeneous bit_cast used for converting 96-bit long double to uint128_t
 // and 128-bit pointers to uint128_fallback.
@@ -499,6 +524,52 @@ FMT_INLINE void assume(bool condition) {
 #endif
 }
 
+// Extracts a reference to the container from back_insert_iterator.
+template <typename Container>
+inline auto get_container(std::back_insert_iterator<Container> it)
+    -> Container& {
+  using base = std::back_insert_iterator<Container>;
+  struct accessor : base {
+    accessor(base b) : base(b) {}
+    using base::container;
+  };
+  return *accessor(it).container;
+}
+
+template <typename Char, typename InputIt, typename OutputIt>
+FMT_CONSTEXPR auto copy_str(InputIt begin, InputIt end, OutputIt out)
+    -> OutputIt {
+  while (begin != end) *out++ = static_cast<Char>(*begin++);
+  return out;
+}
+
+template <typename Char, typename T, typename U,
+          FMT_ENABLE_IF(
+              std::is_same<remove_const_t<T>, U>::value&& is_char<U>::value)>
+FMT_CONSTEXPR auto copy_str(T* begin, T* end, U* out) -> U* {
+  if (is_constant_evaluated()) return copy_str<Char, T*, U*>(begin, end, out);
+  auto size = to_unsigned(end - begin);
+  if (size > 0) memcpy(out, begin, size * sizeof(U));
+  return out + size;
+}
+
+template <typename Char, typename InputIt>
+auto copy_str(InputIt begin, InputIt end, appender out) -> appender {
+  get_container(out).append(begin, end);
+  return out;
+}
+template <typename Char, typename InputIt>
+auto copy_str(InputIt begin, InputIt end, back_insert_iterator<std::string> out)
+    -> back_insert_iterator<std::string> {
+  get_container(out).append(begin, end);
+  return out;
+}
+
+template <typename Char, typename R, typename OutputIt>
+FMT_CONSTEXPR auto copy_str(R&& rng, OutputIt out) -> OutputIt {
+  return detail::copy_str<Char>(rng.begin(), rng.end(), out);
+}
+
 // An approximation of iterator_t for pre-C++20 systems.
 template <typename T>
 using iterator_t = decltype(std::begin(std::declval<T&>()));
@@ -516,22 +587,21 @@ inline auto get_data(Container& c) -> typename Container::value_type* {
 
 // Attempts to reserve space for n extra characters in the output range.
 // Returns a pointer to the reserved range or a reference to it.
-template <typename OutputIt,
-          FMT_ENABLE_IF(is_back_insert_iterator<OutputIt>::value&&
-                            is_contiguous<typename OutputIt::container>::value)>
+template <typename Container, FMT_ENABLE_IF(is_contiguous<Container>::value)>
 #if FMT_CLANG_VERSION >= 307 && !FMT_ICC_VERSION
 __attribute__((no_sanitize("undefined")))
 #endif
 inline auto
-reserve(OutputIt it, size_t n) -> typename OutputIt::value_type* {
-  auto& c = get_container(it);
+reserve(std::back_insert_iterator<Container> it, size_t n) ->
+    typename Container::value_type* {
+  Container& c = get_container(it);
   size_t size = c.size();
   c.resize(size + n);
   return get_data(c) + size;
 }
 
 template <typename T>
-inline auto reserve(basic_appender<T> it, size_t n) -> basic_appender<T> {
+inline auto reserve(buffer_appender<T> it, size_t n) -> buffer_appender<T> {
   buffer<T>& buf = get_container(it);
   buf.try_reserve(buf.size() + n);
   return it;
@@ -550,21 +620,18 @@ template <typename T, typename OutputIt>
 constexpr auto to_pointer(OutputIt, size_t) -> T* {
   return nullptr;
 }
-template <typename T> auto to_pointer(basic_appender<T> it, size_t n) -> T* {
+template <typename T> auto to_pointer(buffer_appender<T> it, size_t n) -> T* {
   buffer<T>& buf = get_container(it);
   auto size = buf.size();
-  buf.try_reserve(size + n);
   if (buf.capacity() < size + n) return nullptr;
   buf.try_resize(size + n);
   return buf.data() + size;
 }
 
-template <typename OutputIt,
-          FMT_ENABLE_IF(is_back_insert_iterator<OutputIt>::value&&
-                            is_contiguous<typename OutputIt::container>::value)>
-inline auto base_iterator(OutputIt it,
-                          typename OutputIt::container_type::value_type*)
-    -> OutputIt {
+template <typename Container, FMT_ENABLE_IF(is_contiguous<Container>::value)>
+inline auto base_iterator(std::back_insert_iterator<Container> it,
+                          typename Container::value_type*)
+    -> std::back_insert_iterator<Container> {
   return it;
 }
 
@@ -590,10 +657,16 @@ FMT_CONSTEXPR20 auto fill_n(T* out, Size count, char value) -> T* {
   return out + count;
 }
 
+#ifdef __cpp_char8_t
+using char8_type = char8_t;
+#else
+enum char8_type : unsigned char {};
+#endif
+
 template <typename OutChar, typename InputIt, typename OutputIt>
-FMT_CONSTEXPR FMT_NOINLINE auto copy_noinline(InputIt begin, InputIt end,
-                                              OutputIt out) -> OutputIt {
-  return copy<OutChar>(begin, end, out);
+FMT_CONSTEXPR FMT_NOINLINE auto copy_str_noinline(InputIt begin, InputIt end,
+                                                  OutputIt out) -> OutputIt {
+  return copy_str<OutChar>(begin, end, out);
 }
 
 // A public domain branchless UTF-8 decoder by Christopher Wellons:
@@ -674,7 +747,7 @@ FMT_CONSTEXPR void for_each_codepoint(string_view s, F f) {
   }
   if (auto num_chars_left = s.data() + s.size() - p) {
     char buf[2 * block_size - 1] = {};
-    copy<char>(p, p + num_chars_left, buf);
+    copy_str<char>(p, p + num_chars_left, buf);
     const char* buf_ptr = buf;
     do {
       auto end = decode(buf_ptr, p);
@@ -725,6 +798,11 @@ FMT_CONSTEXPR inline auto compute_width(string_view s) -> size_t {
   return num_code_points;
 }
 
+inline auto compute_width(basic_string_view<char8_type> s) -> size_t {
+  return compute_width(
+      string_view(reinterpret_cast<const char*>(s.data()), s.size()));
+}
+
 template <typename Char>
 inline auto code_point_index(basic_string_view<Char> s, size_t n) -> size_t {
   size_t size = s.size();
@@ -746,6 +824,12 @@ inline auto code_point_index(string_view s, size_t n) -> size_t {
   return result;
 }
 
+inline auto code_point_index(basic_string_view<char8_type> s, size_t n)
+    -> size_t {
+  return code_point_index(
+      string_view(reinterpret_cast<const char*>(s.data()), s.size()), n);
+}
+
 template <typename T> struct is_integral : std::is_integral<T> {};
 template <> struct is_integral<int128_opt> : std::true_type {};
 template <> struct is_integral<uint128_t> : std::true_type {};
@@ -771,22 +855,28 @@ using is_integer =
 #  define FMT_USE_LONG_DOUBLE 1
 #endif
 
-#if defined(FMT_USE_FLOAT128)
-// Use the provided definition.
-#elif FMT_CLANG_VERSION && FMT_HAS_INCLUDE(<quadmath.h>)
-#  define FMT_USE_FLOAT128 1
-#elif FMT_GCC_VERSION && defined(_GLIBCXX_USE_FLOAT128) && \
-    !defined(__STRICT_ANSI__)
-#  define FMT_USE_FLOAT128 1
-#else
-#  define FMT_USE_FLOAT128 0
+#ifndef FMT_USE_FLOAT128
+#  ifdef __clang__
+// Clang emulates GCC, so it has to appear early.
+#    if FMT_HAS_INCLUDE(<quadmath.h>)
+#      define FMT_USE_FLOAT128 1
+#    endif
+#  elif defined(__GNUC__)
+// GNU C++:
+#    if defined(_GLIBCXX_USE_FLOAT128) && !defined(__STRICT_ANSI__)
+#      define FMT_USE_FLOAT128 1
+#    endif
+#  endif
+#  ifndef FMT_USE_FLOAT128
+#    define FMT_USE_FLOAT128 0
+#  endif
 #endif
+
 #if FMT_USE_FLOAT128
 using float128 = __float128;
 #else
 using float128 = void;
 #endif
-
 template <typename T> using is_float128 = std::is_same<T, float128>;
 
 template <typename T>
@@ -805,6 +895,20 @@ using is_double_double = bool_constant<std::numeric_limits<T>::digits == 106>;
 #  define FMT_USE_FULL_CACHE_DRAGONBOX 0
 #endif
 
+template <typename T>
+template <typename U>
+void buffer<T>::append(const U* begin, const U* end) {
+  while (begin != end) {
+    auto count = to_unsigned(end - begin);
+    try_reserve(size_ + count);
+    auto free_cap = capacity_ - size_;
+    if (free_cap < count) count = free_cap;
+    std::uninitialized_copy_n(begin, count, ptr_ + size_);
+    size_ += count;
+    begin += count;
+  }
+}
+
 template <typename T, typename Enable = void>
 struct is_locale : std::false_type {};
 template <typename T>
@@ -818,21 +922,29 @@ FMT_BEGIN_EXPORT
 enum { inline_buffer_size = 500 };
 
 /**
- * A dynamically growing memory buffer for trivially copyable/constructible
- * types with the first `SIZE` elements stored in the object itself. Most
- * commonly used via the `memory_buffer` alias for `char`.
- *
- * **Example**:
- *
- *     auto out = fmt::memory_buffer();
- *     fmt::format_to(std::back_inserter(out), "The answer is {}.", 42);
- *
- * This will append "The answer is 42." to `out`. The buffer content can be
- * converted to `std::string` with `to_string(out)`.
+  \rst
+  A dynamically growing memory buffer for trivially copyable/constructible types
+  with the first ``SIZE`` elements stored in the object itself.
+
+  You can use the ``memory_buffer`` type alias for ``char`` instead.
+
+  **Example**::
+
+     auto out = fmt::memory_buffer();
+     fmt::format_to(std::back_inserter(out), "The answer is {}.", 42);
+
+  This will append the following output to the ``out`` object:
+
+  .. code-block:: none
+
+     The answer is 42.
+
+  The output can be converted to an ``std::string`` with ``to_string(out)``.
+  \endrst
  */
 template <typename T, size_t SIZE = inline_buffer_size,
           typename Allocator = std::allocator<T>>
-class basic_memory_buffer : public detail::buffer<T> {
+class basic_memory_buffer final : public detail::buffer<T> {
  private:
   T store_[SIZE];
 
@@ -845,6 +957,7 @@ class basic_memory_buffer : public detail::buffer<T> {
     if (data != store_) alloc_.deallocate(data, this->capacity());
   }
 
+ protected:
   static FMT_CONSTEXPR20 void grow(detail::buffer<T>& buf, size_t size) {
     detail::abort_fuzzing_if(size > 5000);
     auto& self = static_cast<basic_memory_buffer&>(buf);
@@ -857,11 +970,12 @@ class basic_memory_buffer : public detail::buffer<T> {
     else if (new_capacity > max_size)
       new_capacity = size > max_size ? size : max_size;
     T* old_data = buf.data();
-    T* new_data = self.alloc_.allocate(new_capacity);
+    T* new_data =
+        std::allocator_traits<Allocator>::allocate(self.alloc_, new_capacity);
     // Suppress a bogus -Wstringop-overflow in gcc 13.1 (#3481).
     detail::assume(buf.size() <= new_capacity);
     // The following code doesn't throw, so the raw pointer above doesn't leak.
-    memcpy(new_data, old_data, buf.size() * sizeof(T));
+    std::uninitialized_copy_n(old_data, buf.size(), new_data);
     self.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
@@ -889,7 +1003,7 @@ class basic_memory_buffer : public detail::buffer<T> {
     size_t size = other.size(), capacity = other.capacity();
     if (data == other.store_) {
       this->set(store_, capacity);
-      detail::copy<T>(other.store_, other.store_ + size, store_);
+      detail::copy_str<T>(other.store_, other.store_ + size, store_);
     } else {
       this->set(data, capacity);
       // Set pointer to the inline array so that delete is not called
@@ -901,14 +1015,22 @@ class basic_memory_buffer : public detail::buffer<T> {
   }
 
  public:
-  /// Constructs a `basic_memory_buffer` object moving the content of the other
-  /// object to it.
+  /**
+    \rst
+    Constructs a :class:`fmt::basic_memory_buffer` object moving the content
+    of the other object to it.
+    \endrst
+   */
   FMT_CONSTEXPR20 basic_memory_buffer(basic_memory_buffer&& other) noexcept
       : detail::buffer<T>(grow) {
     move(other);
   }
 
-  /// Moves the content of the other `basic_memory_buffer` object to this one.
+  /**
+    \rst
+    Moves the content of the other ``basic_memory_buffer`` object to this one.
+    \endrst
+   */
   auto operator=(basic_memory_buffer&& other) noexcept -> basic_memory_buffer& {
     FMT_ASSERT(this != &other, "");
     deallocate();
@@ -919,11 +1041,13 @@ class basic_memory_buffer : public detail::buffer<T> {
   // Returns a copy of the allocator associated with this buffer.
   auto get_allocator() const -> Allocator { return alloc_; }
 
-  /// Resizes the buffer to contain `count` elements. If T is a POD type new
-  /// elements may not be initialized.
+  /**
+    Resizes the buffer to contain *count* elements. If T is a POD type new
+    elements may not be initialized.
+   */
   FMT_CONSTEXPR20 void resize(size_t count) { this->try_resize(count); }
 
-  /// Increases the buffer capacity to `new_capacity`.
+  /** Increases the buffer capacity to *new_capacity*. */
   void reserve(size_t new_capacity) { this->try_reserve(new_capacity); }
 
   using detail::buffer<T>::append;
@@ -952,7 +1076,7 @@ FMT_BEGIN_EXPORT
 #  pragma clang diagnostic ignored "-Wweak-vtables"
 #endif
 
-/// An error reported from a formatting function.
+/** An error reported from a formatting function. */
 class FMT_SO_VISIBILITY("default") format_error : public std::runtime_error {
  public:
   using std::runtime_error::runtime_error;
@@ -962,8 +1086,8 @@ namespace detail_exported {
 #if FMT_USE_NONTYPE_TEMPLATE_ARGS
 template <typename Char, size_t N> struct fixed_string {
   constexpr fixed_string(const Char (&str)[N]) {
-    detail::copy<Char, const Char*, Char*>(static_cast<const Char*>(str),
-                                           str + N, data);
+    detail::copy_str<Char, const Char*, Char*>(static_cast<const Char*>(str),
+                                               str + N, data);
   }
   Char data[N] = {};
 };
@@ -978,57 +1102,12 @@ constexpr auto compile_string_to_view(const Char (&s)[N])
   return {s, N - (std::char_traits<Char>::to_int_type(s[N - 1]) == 0 ? 1 : 0)};
 }
 template <typename Char>
-constexpr auto compile_string_to_view(basic_string_view<Char> s)
+constexpr auto compile_string_to_view(detail::std_string_view<Char> s)
     -> basic_string_view<Char> {
-  return s;
+  return {s.data(), s.size()};
 }
 }  // namespace detail_exported
 
-// A generic formatting context with custom output iterator and character
-// (code unit) support. Char is the format string code unit type which can be
-// different from OutputIt::value_type.
-template <typename OutputIt, typename Char> class generic_context {
- private:
-  OutputIt out_;
-  basic_format_args<generic_context> args_;
-  detail::locale_ref loc_;
-
- public:
-  using char_type = Char;
-  using iterator = OutputIt;
-  using parse_context_type = basic_format_parse_context<Char>;
-  template <typename T> using formatter_type = formatter<T, Char>;
-
-  constexpr generic_context(OutputIt out,
-                            basic_format_args<generic_context> ctx_args,
-                            detail::locale_ref loc = {})
-      : out_(out), args_(ctx_args), loc_(loc) {}
-  generic_context(generic_context&&) = default;
-  generic_context(const generic_context&) = delete;
-  void operator=(const generic_context&) = delete;
-
-  constexpr auto arg(int id) const -> basic_format_arg<generic_context> {
-    return args_.get(id);
-  }
-  auto arg(basic_string_view<Char> name) -> basic_format_arg<generic_context> {
-    return args_.get(name);
-  }
-  FMT_CONSTEXPR auto arg_id(basic_string_view<Char> name) -> int {
-    return args_.get_id(name);
-  }
-  auto args() const -> const basic_format_args<generic_context>& {
-    return args_;
-  }
-
-  FMT_CONSTEXPR auto out() -> iterator { return out_; }
-
-  void advance_to(iterator it) {
-    if (!detail::is_back_insert_iterator<iterator>()) out_ = it;
-  }
-
-  FMT_CONSTEXPR auto locale() -> detail::locale_ref { return loc_; }
-};
-
 class loc_value {
  private:
   basic_format_arg<format_context> value_;
@@ -1055,7 +1134,7 @@ template <typename Locale> class format_facet : public Locale::facet {
 
  protected:
   virtual auto do_put(appender out, loc_value val,
-                      const format_specs& specs) const -> bool;
+                      const format_specs<>& specs) const -> bool;
 
  public:
   static FMT_API typename Locale::id id;
@@ -1068,14 +1147,12 @@ template <typename Locale> class format_facet : public Locale::facet {
         grouping_(g.begin(), g.end()),
         decimal_point_(decimal_point) {}
 
-  auto put(appender out, loc_value val, const format_specs& specs) const
+  auto put(appender out, loc_value val, const format_specs<>& specs) const
       -> bool {
     return do_put(out, val, specs);
   }
 };
 
-FMT_END_EXPORT
-
 namespace detail {
 
 // Returns true if value is negative, false otherwise.
@@ -1127,7 +1204,7 @@ template <typename Char, typename Sign> constexpr auto sign(Sign s) -> Char {
 #if !FMT_GCC_VERSION || FMT_GCC_VERSION >= 604
   static_assert(std::is_same<Sign, sign_t>::value, "");
 #endif
-  return static_cast<char>(((' ' << 24) | ('+' << 16) | ('-' << 8)) >> (s * 8));
+  return static_cast<Char>("\0-+ "[s]);
 }
 
 template <typename T> FMT_CONSTEXPR auto count_digits_fallback(T n) -> int {
@@ -1175,7 +1252,9 @@ inline auto do_count_digits(uint64_t n) -> int {
 // except for n == 0 in which case count_digits returns 1.
 FMT_CONSTEXPR20 inline auto count_digits(uint64_t n) -> int {
 #ifdef FMT_BUILTIN_CLZLL
-  if (!is_constant_evaluated()) return do_count_digits(n);
+  if (!is_constant_evaluated()) {
+    return do_count_digits(n);
+  }
 #endif
   return count_digits_fallback(n);
 }
@@ -1321,7 +1400,7 @@ FMT_CONSTEXPR inline auto format_decimal(Iterator out, UInt value, int size)
   // Buffer is large enough to hold all digits (digits10 + 1).
   Char buffer[digits10<UInt>() + 1] = {};
   auto end = format_decimal(buffer, value, size).end;
-  return {out, detail::copy_noinline<Char>(buffer, end, out)};
+  return {out, detail::copy_str_noinline<Char>(buffer, end, out)};
 }
 
 template <unsigned BASE_BITS, typename Char, typename UInt>
@@ -1348,7 +1427,7 @@ FMT_CONSTEXPR inline auto format_uint(It out, UInt value, int num_digits,
   // 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 detail::copy_noinline<Char>(buffer, buffer + num_digits, out);
+  return detail::copy_str_noinline<Char>(buffer, buffer + num_digits, out);
 }
 
 // A converter from UTF-8 to UTF-16.
@@ -1698,23 +1777,23 @@ constexpr auto convert_float(T value) -> convert_float_result<T> {
   return static_cast<convert_float_result<T>>(value);
 }
 
-template <typename Char, typename OutputIt>
-FMT_NOINLINE FMT_CONSTEXPR auto fill(OutputIt it, size_t n, const fill_t& fill)
-    -> OutputIt {
+template <typename OutputIt, typename Char>
+FMT_NOINLINE FMT_CONSTEXPR auto fill(OutputIt it, size_t n,
+                                     const fill_t<Char>& fill) -> OutputIt {
   auto fill_size = fill.size();
-  if (fill_size == 1) return detail::fill_n(it, n, fill.template get<Char>());
-  if (const Char* data = fill.template data<Char>()) {
-    for (size_t i = 0; i < n; ++i) it = copy<Char>(data, data + fill_size, it);
-  }
+  if (fill_size == 1) return detail::fill_n(it, n, fill[0]);
+  auto data = fill.data();
+  for (size_t i = 0; i < n; ++i)
+    it = copy_str<Char>(data, data + fill_size, it);
   return it;
 }
 
 // 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 <typename Char, align::type align = align::left, typename OutputIt,
+template <align::type align = align::left, typename OutputIt, typename Char,
           typename F>
-FMT_CONSTEXPR auto write_padded(OutputIt out, const format_specs& specs,
+FMT_CONSTEXPR auto write_padded(OutputIt out, const format_specs<Char>& specs,
                                 size_t size, size_t width, F&& f) -> OutputIt {
   static_assert(align == align::left || align == align::right, "");
   unsigned spec_width = to_unsigned(specs.width);
@@ -1725,31 +1804,31 @@ FMT_CONSTEXPR auto write_padded(OutputIt out, const format_specs& specs,
   size_t left_padding = padding >> shifts[specs.align];
   size_t right_padding = padding - left_padding;
   auto it = reserve(out, size + padding * specs.fill.size());
-  if (left_padding != 0) it = fill<Char>(it, left_padding, specs.fill);
+  if (left_padding != 0) it = fill(it, left_padding, specs.fill);
   it = f(it);
-  if (right_padding != 0) it = fill<Char>(it, right_padding, specs.fill);
+  if (right_padding != 0) it = fill(it, right_padding, specs.fill);
   return base_iterator(out, it);
 }
 
-template <typename Char, align::type align = align::left, typename OutputIt,
+template <align::type align = align::left, typename OutputIt, typename Char,
           typename F>
-constexpr auto write_padded(OutputIt out, const format_specs& specs,
+constexpr auto write_padded(OutputIt out, const format_specs<Char>& specs,
                             size_t size, F&& f) -> OutputIt {
-  return write_padded<Char, align>(out, specs, size, size, f);
+  return write_padded<align>(out, specs, size, size, f);
 }
 
-template <typename Char, align::type align = align::left, typename OutputIt>
+template <align::type align = align::left, typename Char, typename OutputIt>
 FMT_CONSTEXPR auto write_bytes(OutputIt out, string_view bytes,
-                               const format_specs& specs = {}) -> OutputIt {
-  return write_padded<Char, align>(
+                               const format_specs<Char>& specs) -> OutputIt {
+  return write_padded<align>(
       out, specs, bytes.size(), [bytes](reserve_iterator<OutputIt> it) {
         const char* data = bytes.data();
-        return copy<Char>(data, data + bytes.size(), it);
+        return copy_str<Char>(data, data + bytes.size(), it);
       });
 }
 
 template <typename Char, typename OutputIt, typename UIntPtr>
-auto write_ptr(OutputIt out, UIntPtr value, const format_specs* specs)
+auto write_ptr(OutputIt out, UIntPtr value, const format_specs<Char>* specs)
     -> OutputIt {
   int num_digits = count_digits<4>(value);
   auto size = to_unsigned(num_digits) + size_t(2);
@@ -1758,7 +1837,7 @@ auto write_ptr(OutputIt out, UIntPtr value, const format_specs* specs)
     *it++ = static_cast<Char>('x');
     return format_uint<4, Char>(it, value, num_digits);
   };
-  return specs ? write_padded<Char, align::right>(out, *specs, size, write)
+  return specs ? write_padded<align::right>(out, *specs, size, write)
                : base_iterator(out, write(reserve(out, size)));
 }
 
@@ -1776,11 +1855,17 @@ template <typename Char> struct find_escape_result {
   uint32_t cp;
 };
 
+template <typename Char>
+using make_unsigned_char =
+    typename conditional_t<std::is_integral<Char>::value,
+                           std::make_unsigned<Char>,
+                           type_identity<uint32_t>>::type;
+
 template <typename Char>
 auto find_escape(const Char* begin, const Char* end)
     -> find_escape_result<Char> {
   for (; begin != end; ++begin) {
-    uint32_t cp = static_cast<unsigned_char<Char>>(*begin);
+    uint32_t cp = static_cast<make_unsigned_char<Char>>(*begin);
     if (const_check(sizeof(Char) == 1) && cp >= 0x80) continue;
     if (needs_escape(cp)) return {begin, begin + 1, cp};
   }
@@ -1789,7 +1874,7 @@ auto find_escape(const Char* begin, const Char* end)
 
 inline auto find_escape(const char* begin, const char* end)
     -> find_escape_result<char> {
-  if (!use_utf8()) return find_escape<char>(begin, end);
+  if (!is_utf8()) return find_escape<char>(begin, end);
   auto result = find_escape_result<char>{end, nullptr, 0};
   for_each_codepoint(string_view(begin, to_unsigned(end - begin)),
                      [&](uint32_t cp, string_view sv) {
@@ -1817,12 +1902,14 @@ inline auto find_escape(const char* begin, const char* end)
   }()
 
 /**
- * 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");
+  \rst
+  Constructs a compile-time format string from a string literal *s*.
+
+  **Example**::
+
+    // A compile-time error because 'd' is an invalid specifier for strings.
+    std::string s = fmt::format(FMT_STRING("{:d}"), "foo");
+  \endrst
  */
 #define FMT_STRING(s) FMT_STRING_IMPL(s, fmt::detail::compile_string, )
 
@@ -1833,7 +1920,7 @@ auto write_codepoint(OutputIt out, char prefix, uint32_t cp) -> OutputIt {
   Char buf[width];
   fill_n(buf, width, static_cast<Char>('0'));
   format_uint<4>(buf, cp, width);
-  return copy<Char>(buf, buf + width, out);
+  return copy_str<Char>(buf, buf + width, out);
 }
 
 template <typename OutputIt, typename Char>
@@ -1884,7 +1971,7 @@ auto write_escaped_string(OutputIt out, basic_string_view<Char> str)
   auto begin = str.begin(), end = str.end();
   do {
     auto escape = find_escape(begin, end);
-    out = copy<Char>(begin, escape.begin, out);
+    out = copy_str<Char>(begin, escape.begin, out);
     begin = escape.end;
     if (!begin) break;
     out = write_escaped_cp<OutputIt, Char>(out, escape);
@@ -1911,23 +1998,24 @@ auto write_escaped_char(OutputIt out, Char v) -> OutputIt {
 
 template <typename Char, typename OutputIt>
 FMT_CONSTEXPR auto write_char(OutputIt out, Char value,
-                              const format_specs& specs) -> OutputIt {
+                              const format_specs<Char>& specs) -> OutputIt {
   bool is_debug = specs.type == presentation_type::debug;
-  return write_padded<Char>(out, specs, 1, [=](reserve_iterator<OutputIt> it) {
+  return write_padded(out, specs, 1, [=](reserve_iterator<OutputIt> it) {
     if (is_debug) return write_escaped_char(it, value);
     *it++ = value;
     return it;
   });
 }
 template <typename Char, typename OutputIt>
-FMT_CONSTEXPR auto write(OutputIt out, Char value, const format_specs& specs,
-                         locale_ref loc = {}) -> OutputIt {
+FMT_CONSTEXPR auto write(OutputIt out, Char value,
+                         const format_specs<Char>& specs, locale_ref loc = {})
+    -> OutputIt {
   // char is formatted as unsigned char for consistency across platforms.
   using unsigned_type =
       conditional_t<std::is_same<Char, char>::value, unsigned char, unsigned>;
   return check_char_specs(specs)
-             ? write_char<Char>(out, value, specs)
-             : write<Char>(out, static_cast<unsigned_type>(value), specs, loc);
+             ? write_char(out, value, specs)
+             : write(out, static_cast<unsigned_type>(value), specs, loc);
 }
 
 // Data for write_int that doesn't depend on output iterator type. It is used to
@@ -1937,7 +2025,7 @@ template <typename Char> struct write_int_data {
   size_t padding;
 
   FMT_CONSTEXPR write_int_data(int num_digits, unsigned prefix,
-                               const format_specs& specs)
+                               const format_specs<Char>& specs)
       : size((prefix >> 24) + to_unsigned(num_digits)), padding(0) {
     if (specs.align == align::numeric) {
       auto width = to_unsigned(specs.width);
@@ -1956,10 +2044,10 @@ template <typename Char> struct write_int_data {
 //   <left-padding><prefix><numeric-padding><digits><right-padding>
 // where <digits> are written by write_digits(it).
 // prefix contains chars in three lower bytes and the size in the fourth byte.
-template <typename Char, typename OutputIt, typename W>
+template <typename OutputIt, typename Char, typename W>
 FMT_CONSTEXPR FMT_INLINE auto write_int(OutputIt out, int num_digits,
                                         unsigned prefix,
-                                        const format_specs& specs,
+                                        const format_specs<Char>& specs,
                                         W write_digits) -> OutputIt {
   // Slightly faster check for specs.width == 0 && specs.precision == -1.
   if ((specs.width | (specs.precision + 1)) == 0) {
@@ -1971,7 +2059,7 @@ FMT_CONSTEXPR FMT_INLINE auto write_int(OutputIt out, int num_digits,
     return base_iterator(out, write_digits(it));
   }
   auto data = write_int_data<Char>(num_digits, prefix, specs);
-  return write_padded<Char, align::right>(
+  return write_padded<align::right>(
       out, specs, data.size, [=](reserve_iterator<OutputIt> it) {
         for (unsigned p = prefix & 0xffffff; p != 0; p >>= 8)
           *it++ = static_cast<Char>(p & 0xff);
@@ -2034,8 +2122,9 @@ template <typename Char> class digit_grouping {
     for (int i = 0, sep_index = static_cast<int>(separators.size() - 1);
          i < num_digits; ++i) {
       if (num_digits - i == separators[sep_index]) {
-        out = copy<Char>(thousands_sep_.data(),
-                         thousands_sep_.data() + thousands_sep_.size(), out);
+        out =
+            copy_str<Char>(thousands_sep_.data(),
+                           thousands_sep_.data() + thousands_sep_.size(), out);
         --sep_index;
       }
       *out++ = static_cast<Char>(digits[to_unsigned(i)]);
@@ -2052,27 +2141,37 @@ FMT_CONSTEXPR inline void prefix_append(unsigned& prefix, unsigned value) {
 // Writes a decimal integer with digit grouping.
 template <typename OutputIt, typename UInt, typename Char>
 auto write_int(OutputIt out, UInt value, unsigned prefix,
-               const format_specs& specs, const digit_grouping<Char>& grouping)
-    -> OutputIt {
+               const format_specs<Char>& specs,
+               const digit_grouping<Char>& grouping) -> OutputIt {
   static_assert(std::is_same<uint64_or_128_t<UInt>, UInt>::value, "");
   int num_digits = 0;
   auto buffer = memory_buffer();
   switch (specs.type) {
-  default:
-    FMT_ASSERT(false, "");
-    FMT_FALLTHROUGH;
   case presentation_type::none:
-  case presentation_type::dec:
+  case presentation_type::dec: {
     num_digits = count_digits(value);
     format_decimal<char>(appender(buffer), value, num_digits);
     break;
-  case presentation_type::hex:
+  }
+  case presentation_type::hex_lower:
+  case presentation_type::hex_upper: {
+    bool upper = specs.type == presentation_type::hex_upper;
     if (specs.alt)
-      prefix_append(prefix, unsigned(specs.upper ? 'X' : 'x') << 8 | '0');
+      prefix_append(prefix, unsigned(upper ? 'X' : 'x') << 8 | '0');
     num_digits = count_digits<4>(value);
-    format_uint<4, char>(appender(buffer), value, num_digits, specs.upper);
+    format_uint<4, char>(appender(buffer), value, num_digits, upper);
     break;
-  case presentation_type::oct:
+  }
+  case presentation_type::bin_lower:
+  case presentation_type::bin_upper: {
+    bool upper = specs.type == presentation_type::bin_upper;
+    if (specs.alt)
+      prefix_append(prefix, unsigned(upper ? 'B' : 'b') << 8 | '0');
+    num_digits = count_digits<1>(value);
+    format_uint<1, char>(appender(buffer), value, num_digits);
+    break;
+  }
+  case presentation_type::oct: {
     num_digits = count_digits<3>(value);
     // Octal prefix '0' is counted as a digit, so only add it if precision
     // is not greater than the number of digits.
@@ -2080,19 +2179,16 @@ auto write_int(OutputIt out, UInt value, unsigned prefix,
       prefix_append(prefix, '0');
     format_uint<3, char>(appender(buffer), value, num_digits);
     break;
-  case presentation_type::bin:
-    if (specs.alt)
-      prefix_append(prefix, unsigned(specs.upper ? 'B' : 'b') << 8 | '0');
-    num_digits = count_digits<1>(value);
-    format_uint<1, char>(appender(buffer), value, num_digits);
-    break;
+  }
   case presentation_type::chr:
-    return write_char<Char>(out, static_cast<Char>(value), specs);
+    return write_char(out, static_cast<Char>(value), specs);
+  default:
+    throw_format_error("invalid format specifier");
   }
 
   unsigned size = (prefix != 0 ? prefix >> 24 : 0) + to_unsigned(num_digits) +
                   to_unsigned(grouping.count_separators(num_digits));
-  return write_padded<Char, align::right>(
+  return write_padded<align::right>(
       out, specs, size, size, [&](reserve_iterator<OutputIt> it) {
         for (unsigned p = prefix & 0xffffff; p != 0; p >>= 8)
           *it++ = static_cast<Char>(p & 0xff);
@@ -2101,11 +2197,11 @@ auto write_int(OutputIt out, UInt value, unsigned prefix,
 }
 
 // Writes a localized value.
-FMT_API auto write_loc(appender out, loc_value value, const format_specs& specs,
-                       locale_ref loc) -> bool;
-template <typename OutputIt>
-inline auto write_loc(OutputIt, loc_value, const format_specs&, locale_ref)
-    -> bool {
+FMT_API auto write_loc(appender out, loc_value value,
+                       const format_specs<>& specs, locale_ref loc) -> bool;
+template <typename OutputIt, typename Char>
+inline auto write_loc(OutputIt, loc_value, const format_specs<Char>&,
+                      locale_ref) -> bool {
   return false;
 }
 
@@ -2131,8 +2227,8 @@ FMT_CONSTEXPR auto make_write_int_arg(T value, sign_t sign)
 }
 
 template <typename Char = char> struct loc_writer {
-  basic_appender<Char> out;
-  const format_specs& specs;
+  buffer_appender<Char> out;
+  const format_specs<Char>& specs;
   std::basic_string<Char> sep;
   std::string grouping;
   std::basic_string<Char> decimal_point;
@@ -2153,86 +2249,87 @@ template <typename Char = char> struct loc_writer {
 
 template <typename Char, typename OutputIt, typename T>
 FMT_CONSTEXPR FMT_INLINE auto write_int(OutputIt out, write_int_arg<T> arg,
-                                        const format_specs& specs, locale_ref)
-    -> OutputIt {
+                                        const format_specs<Char>& specs,
+                                        locale_ref) -> OutputIt {
   static_assert(std::is_same<T, uint32_or_64_or_128_t<T>>::value, "");
   auto abs_value = arg.abs_value;
   auto prefix = arg.prefix;
   switch (specs.type) {
-  default:
-    FMT_ASSERT(false, "");
-    FMT_FALLTHROUGH;
   case presentation_type::none:
   case presentation_type::dec: {
-    int num_digits = count_digits(abs_value);
-    return write_int<Char>(
+    auto num_digits = count_digits(abs_value);
+    return write_int(
         out, num_digits, prefix, specs, [=](reserve_iterator<OutputIt> it) {
           return format_decimal<Char>(it, abs_value, num_digits).end;
         });
   }
-  case presentation_type::hex: {
+  case presentation_type::hex_lower:
+  case presentation_type::hex_upper: {
+    bool upper = specs.type == presentation_type::hex_upper;
     if (specs.alt)
-      prefix_append(prefix, unsigned(specs.upper ? 'X' : 'x') << 8 | '0');
+      prefix_append(prefix, unsigned(upper ? 'X' : 'x') << 8 | '0');
     int num_digits = count_digits<4>(abs_value);
-    return write_int<Char>(
+    return write_int(
         out, num_digits, prefix, specs, [=](reserve_iterator<OutputIt> it) {
-          return format_uint<4, Char>(it, abs_value, num_digits, specs.upper);
+          return format_uint<4, Char>(it, abs_value, num_digits, upper);
         });
   }
+  case presentation_type::bin_lower:
+  case presentation_type::bin_upper: {
+    bool upper = specs.type == presentation_type::bin_upper;
+    if (specs.alt)
+      prefix_append(prefix, unsigned(upper ? 'B' : 'b') << 8 | '0');
+    int num_digits = count_digits<1>(abs_value);
+    return write_int(out, num_digits, prefix, specs,
+                     [=](reserve_iterator<OutputIt> it) {
+                       return format_uint<1, Char>(it, abs_value, num_digits);
+                     });
+  }
   case presentation_type::oct: {
     int num_digits = count_digits<3>(abs_value);
     // Octal prefix '0' is counted as a digit, so only add it if precision
     // is not greater than the number of digits.
     if (specs.alt && specs.precision <= num_digits && abs_value != 0)
       prefix_append(prefix, '0');
-    return write_int<Char>(
-        out, num_digits, prefix, specs, [=](reserve_iterator<OutputIt> it) {
-          return format_uint<3, Char>(it, abs_value, num_digits);
-        });
-  }
-  case presentation_type::bin: {
-    if (specs.alt)
-      prefix_append(prefix, unsigned(specs.upper ? 'B' : 'b') << 8 | '0');
-    int num_digits = count_digits<1>(abs_value);
-    return write_int<Char>(
-        out, num_digits, prefix, specs, [=](reserve_iterator<OutputIt> it) {
-          return format_uint<1, Char>(it, abs_value, num_digits);
-        });
+    return write_int(out, num_digits, prefix, specs,
+                     [=](reserve_iterator<OutputIt> it) {
+                       return format_uint<3, Char>(it, abs_value, num_digits);
+                     });
   }
   case presentation_type::chr:
-    return write_char<Char>(out, static_cast<Char>(abs_value), specs);
+    return write_char(out, static_cast<Char>(abs_value), specs);
+  default:
+    throw_format_error("invalid format specifier");
   }
+  return out;
 }
 template <typename Char, typename OutputIt, typename T>
-FMT_CONSTEXPR FMT_NOINLINE auto write_int_noinline(OutputIt out,
-                                                   write_int_arg<T> arg,
-                                                   const format_specs& specs,
-                                                   locale_ref loc) -> OutputIt {
-  return write_int<Char>(out, arg, specs, loc);
+FMT_CONSTEXPR FMT_NOINLINE auto write_int_noinline(
+    OutputIt out, write_int_arg<T> arg, const format_specs<Char>& specs,
+    locale_ref loc) -> OutputIt {
+  return write_int(out, arg, specs, loc);
 }
-template <typename Char, typename T,
+template <typename Char, typename OutputIt, typename T,
           FMT_ENABLE_IF(is_integral<T>::value &&
                         !std::is_same<T, bool>::value &&
-                        !std::is_same<T, Char>::value)>
-FMT_CONSTEXPR FMT_INLINE auto write(basic_appender<Char> out, T value,
-                                    const format_specs& specs, locale_ref loc)
-    -> basic_appender<Char> {
+                        std::is_same<OutputIt, buffer_appender<Char>>::value)>
+FMT_CONSTEXPR FMT_INLINE auto write(OutputIt out, T value,
+                                    const format_specs<Char>& specs,
+                                    locale_ref loc) -> OutputIt {
   if (specs.localized && write_loc(out, value, specs, loc)) return out;
-  return write_int_noinline<Char>(out, make_write_int_arg(value, specs.sign),
-                                  specs, loc);
+  return write_int_noinline(out, make_write_int_arg(value, specs.sign), specs,
+                            loc);
 }
 // An inlined version of write used in format string compilation.
 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 &&
-                        !std::is_same<OutputIt, basic_appender<Char>>::value)>
+                        !std::is_same<OutputIt, buffer_appender<Char>>::value)>
 FMT_CONSTEXPR FMT_INLINE auto write(OutputIt out, T value,
-                                    const format_specs& specs, locale_ref loc)
-    -> OutputIt {
+                                    const format_specs<Char>& specs,
+                                    locale_ref loc) -> OutputIt {
   if (specs.localized && write_loc(out, value, specs, loc)) return out;
-  return write_int<Char>(out, make_write_int_arg(value, specs.sign), specs,
-                         loc);
+  return write_int(out, make_write_int_arg(value, specs.sign), specs, loc);
 }
 
 // An output iterator that counts the number of objects written to it and
@@ -2277,41 +2374,40 @@ class counting_iterator {
 
 template <typename Char, typename OutputIt>
 FMT_CONSTEXPR auto write(OutputIt out, basic_string_view<Char> s,
-                         const format_specs& specs) -> OutputIt {
+                         const format_specs<Char>& specs) -> OutputIt {
   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));
   bool is_debug = specs.type == presentation_type::debug;
   size_t width = 0;
-
-  if (is_debug) size = write_escaped_string(counting_iterator{}, s).count();
-
   if (specs.width != 0) {
     if (is_debug)
-      width = size;
+      width = write_escaped_string(counting_iterator{}, s).count();
     else
       width = compute_width(basic_string_view<Char>(data, size));
   }
-  return write_padded<Char>(out, specs, size, width,
-                            [=](reserve_iterator<OutputIt> it) {
-                              if (is_debug) return write_escaped_string(it, s);
-                              return copy<Char>(data, data + size, it);
-                            });
+  return write_padded(out, specs, size, width,
+                      [=](reserve_iterator<OutputIt> it) {
+                        if (is_debug) return write_escaped_string(it, s);
+                        return copy_str<Char>(data, data + size, it);
+                      });
 }
 template <typename Char, typename OutputIt>
 FMT_CONSTEXPR auto write(OutputIt out,
                          basic_string_view<type_identity_t<Char>> s,
-                         const format_specs& specs, locale_ref) -> OutputIt {
-  return write<Char>(out, s, specs);
+                         const format_specs<Char>& specs, locale_ref)
+    -> OutputIt {
+  return write(out, s, specs);
 }
 template <typename Char, typename OutputIt>
-FMT_CONSTEXPR auto write(OutputIt out, const Char* s, const format_specs& specs,
-                         locale_ref) -> OutputIt {
+FMT_CONSTEXPR auto write(OutputIt out, const Char* s,
+                         const format_specs<Char>& specs, locale_ref)
+    -> OutputIt {
   if (specs.type == presentation_type::pointer)
     return write_ptr<Char>(out, bit_cast<uintptr_t>(s), &specs);
-  if (!s) report_error("string pointer is null");
-  return write<Char>(out, basic_string_view<Char>(s), specs, {});
+  if (!s) throw_format_error("string pointer is null");
+  return write(out, basic_string_view<Char>(s), specs, {});
 }
 
 template <typename Char, typename OutputIt, typename T,
@@ -2325,19 +2421,21 @@ FMT_CONSTEXPR auto write(OutputIt out, T value) -> OutputIt {
   if (negative) abs_value = ~abs_value + 1;
   int num_digits = count_digits(abs_value);
   auto size = (negative ? 1 : 0) + static_cast<size_t>(num_digits);
-  if (auto ptr = to_pointer<Char>(out, size)) {
+  auto it = reserve(out, size);
+  if (auto ptr = to_pointer<Char>(it, size)) {
     if (negative) *ptr++ = static_cast<Char>('-');
     format_decimal<Char>(ptr, abs_value, num_digits);
     return out;
   }
-  if (negative) *out++ = static_cast<Char>('-');
-  return format_decimal<Char>(out, abs_value, num_digits).end;
+  if (negative) *it++ = static_cast<Char>('-');
+  it = format_decimal<Char>(it, abs_value, num_digits).end;
+  return base_iterator(out, it);
 }
 
 // DEPRECATED!
 template <typename Char>
 FMT_CONSTEXPR auto parse_align(const Char* begin, const Char* end,
-                               format_specs& specs) -> const Char* {
+                               format_specs<Char>& specs) -> const Char* {
   FMT_ASSERT(begin != end, "");
   auto align = align::none;
   auto p = begin + code_point_length(begin);
@@ -2359,10 +2457,10 @@ FMT_CONSTEXPR auto parse_align(const Char* begin, const Char* end,
         auto c = *begin;
         if (c == '}') return begin;
         if (c == '{') {
-          report_error("invalid fill character '{'");
+          throw_format_error("invalid fill character '{'");
           return begin;
         }
-        specs.fill = basic_string_view<Char>(begin, to_unsigned(p - begin));
+        specs.fill = {begin, to_unsigned(p - begin)};
         begin = p + 1;
       } else {
         ++begin;
@@ -2381,40 +2479,58 @@ FMT_CONSTEXPR auto parse_align(const Char* begin, const Char* end,
 enum class float_format : unsigned char {
   general,  // General: exponent notation or fixed point based on magnitude.
   exp,      // Exponent notation with the default precision of 6, e.g. 1.2e-3.
-  fixed     // Fixed point with the default precision of 6, e.g. 0.0012.
+  fixed,    // Fixed point with the default precision of 6, e.g. 0.0012.
+  hex
 };
 
 struct float_specs {
   int precision;
   float_format format : 8;
   sign_t sign : 8;
+  bool upper : 1;
   bool locale : 1;
   bool binary32 : 1;
   bool showpoint : 1;
 };
 
-// DEPRECATED!
-FMT_CONSTEXPR inline auto parse_float_type_spec(const format_specs& specs)
+template <typename Char>
+FMT_CONSTEXPR auto parse_float_type_spec(const format_specs<Char>& specs)
     -> float_specs {
   auto result = float_specs();
   result.showpoint = specs.alt;
   result.locale = specs.localized;
   switch (specs.type) {
-  default:
-    FMT_FALLTHROUGH;
   case presentation_type::none:
     result.format = float_format::general;
     break;
-  case presentation_type::exp:
+  case presentation_type::general_upper:
+    result.upper = true;
+    FMT_FALLTHROUGH;
+  case presentation_type::general_lower:
+    result.format = float_format::general;
+    break;
+  case presentation_type::exp_upper:
+    result.upper = true;
+    FMT_FALLTHROUGH;
+  case presentation_type::exp_lower:
     result.format = float_format::exp;
     result.showpoint |= specs.precision != 0;
     break;
-  case presentation_type::fixed:
+  case presentation_type::fixed_upper:
+    result.upper = true;
+    FMT_FALLTHROUGH;
+  case presentation_type::fixed_lower:
     result.format = float_format::fixed;
     result.showpoint |= specs.precision != 0;
     break;
-  case presentation_type::general:
-    result.format = float_format::general;
+  case presentation_type::hexfloat_upper:
+    result.upper = true;
+    FMT_FALLTHROUGH;
+  case presentation_type::hexfloat_lower:
+    result.format = float_format::hex;
+    break;
+  default:
+    throw_format_error("invalid format specifier");
     break;
   }
   return result;
@@ -2422,21 +2538,21 @@ FMT_CONSTEXPR inline auto parse_float_type_spec(const format_specs& specs)
 
 template <typename Char, typename OutputIt>
 FMT_CONSTEXPR20 auto write_nonfinite(OutputIt out, bool isnan,
-                                     format_specs specs, sign_t sign)
-    -> OutputIt {
+                                     format_specs<Char> specs,
+                                     const float_specs& fspecs) -> OutputIt {
   auto str =
-      isnan ? (specs.upper ? "NAN" : "nan") : (specs.upper ? "INF" : "inf");
+      isnan ? (fspecs.upper ? "NAN" : "nan") : (fspecs.upper ? "INF" : "inf");
   constexpr size_t str_size = 3;
+  auto sign = fspecs.sign;
   auto size = str_size + (sign ? 1 : 0);
   // Replace '0'-padding with space for non-finite values.
   const bool is_zero_fill =
-      specs.fill.size() == 1 && specs.fill.template get<Char>() == '0';
-  if (is_zero_fill) specs.fill = ' ';
-  return write_padded<Char>(out, specs, size,
-                            [=](reserve_iterator<OutputIt> it) {
-                              if (sign) *it++ = detail::sign<Char>(sign);
-                              return copy<Char>(str, str + str_size, it);
-                            });
+      specs.fill.size() == 1 && *specs.fill.data() == static_cast<Char>('0');
+  if (is_zero_fill) specs.fill[0] = static_cast<Char>(' ');
+  return write_padded(out, specs, size, [=](reserve_iterator<OutputIt> it) {
+    if (sign) *it++ = detail::sign<Char>(sign);
+    return copy_str<Char>(str, str + str_size, it);
+  });
 }
 
 // A decimal floating-point number significand * pow(10, exp).
@@ -2457,7 +2573,7 @@ inline auto get_significand_size(const dragonbox::decimal_fp<T>& f) -> int {
 template <typename Char, typename OutputIt>
 constexpr auto write_significand(OutputIt out, const char* significand,
                                  int significand_size) -> OutputIt {
-  return copy<Char>(significand, significand + significand_size, out);
+  return copy_str<Char>(significand, significand + significand_size, out);
 }
 template <typename Char, typename OutputIt, typename UInt>
 inline auto write_significand(OutputIt out, UInt significand,
@@ -2510,19 +2626,19 @@ inline auto write_significand(OutputIt out, UInt significand,
   Char buffer[digits10<UInt>() + 2];
   auto end = write_significand(buffer, significand, significand_size,
                                integral_size, decimal_point);
-  return detail::copy_noinline<Char>(buffer, end, out);
+  return detail::copy_str_noinline<Char>(buffer, end, out);
 }
 
 template <typename OutputIt, typename Char>
 FMT_CONSTEXPR auto write_significand(OutputIt out, const char* significand,
                                      int significand_size, int integral_size,
                                      Char decimal_point) -> OutputIt {
-  out = detail::copy_noinline<Char>(significand, significand + integral_size,
-                                    out);
+  out = detail::copy_str_noinline<Char>(significand,
+                                        significand + integral_size, out);
   if (!decimal_point) return out;
   *out++ = decimal_point;
-  return detail::copy_noinline<Char>(significand + integral_size,
-                                     significand + significand_size, out);
+  return detail::copy_str_noinline<Char>(significand + integral_size,
+                                         significand + significand_size, out);
 }
 
 template <typename OutputIt, typename Char, typename T, typename Grouping>
@@ -2535,18 +2651,18 @@ FMT_CONSTEXPR20 auto write_significand(OutputIt out, T significand,
                              decimal_point);
   }
   auto buffer = basic_memory_buffer<Char>();
-  write_significand(basic_appender<Char>(buffer), significand, significand_size,
-                    integral_size, decimal_point);
+  write_significand(buffer_appender<Char>(buffer), significand,
+                    significand_size, integral_size, decimal_point);
   grouping.apply(
       out, basic_string_view<Char>(buffer.data(), to_unsigned(integral_size)));
-  return detail::copy_noinline<Char>(buffer.data() + integral_size,
-                                     buffer.end(), out);
+  return detail::copy_str_noinline<Char>(buffer.data() + integral_size,
+                                         buffer.end(), out);
 }
 
-template <typename Char, typename OutputIt, typename DecimalFP,
+template <typename OutputIt, typename DecimalFP, typename Char,
           typename Grouping = digit_grouping<Char>>
 FMT_CONSTEXPR20 auto do_write_float(OutputIt out, const DecimalFP& f,
-                                    const format_specs& specs,
+                                    const format_specs<Char>& specs,
                                     float_specs fspecs, locale_ref loc)
     -> OutputIt {
   auto significand = f.significand;
@@ -2583,7 +2699,7 @@ FMT_CONSTEXPR20 auto do_write_float(OutputIt out, const DecimalFP& f,
     if (abs_output_exp >= 100) exp_digits = abs_output_exp >= 1000 ? 4 : 3;
 
     size += to_unsigned((decimal_point ? 1 : 0) + 2 + exp_digits);
-    char exp_char = specs.upper ? 'E' : 'e';
+    char exp_char = fspecs.upper ? 'E' : 'e';
     auto write = [=](iterator it) {
       if (sign) *it++ = detail::sign<Char>(sign);
       // Insert a decimal point after the first digit and add an exponent.
@@ -2593,9 +2709,8 @@ FMT_CONSTEXPR20 auto do_write_float(OutputIt out, const DecimalFP& f,
       *it++ = static_cast<Char>(exp_char);
       return write_exponent<Char>(output_exp, it);
     };
-    return specs.width > 0
-               ? write_padded<Char, align::right>(out, specs, size, write)
-               : base_iterator(out, write(reserve(out, size)));
+    return specs.width > 0 ? write_padded<align::right>(out, specs, size, write)
+                           : base_iterator(out, write(reserve(out, size)));
   }
 
   int exp = f.exponent + significand_size;
@@ -2611,7 +2726,7 @@ FMT_CONSTEXPR20 auto do_write_float(OutputIt out, const DecimalFP& f,
     }
     auto grouping = Grouping(loc, fspecs.locale);
     size += to_unsigned(grouping.count_separators(exp));
-    return write_padded<Char, align::right>(out, specs, size, [&](iterator it) {
+    return write_padded<align::right>(out, specs, size, [&](iterator it) {
       if (sign) *it++ = detail::sign<Char>(sign);
       it = write_significand<Char>(it, significand, significand_size,
                                    f.exponent, grouping);
@@ -2625,7 +2740,7 @@ FMT_CONSTEXPR20 auto do_write_float(OutputIt out, const DecimalFP& f,
     size += 1 + to_unsigned(num_zeros > 0 ? num_zeros : 0);
     auto grouping = Grouping(loc, fspecs.locale);
     size += to_unsigned(grouping.count_separators(exp));
-    return write_padded<Char, align::right>(out, specs, size, [&](iterator it) {
+    return write_padded<align::right>(out, specs, size, [&](iterator it) {
       if (sign) *it++ = detail::sign<Char>(sign);
       it = write_significand(it, significand, significand_size, exp,
                              decimal_point, grouping);
@@ -2640,7 +2755,7 @@ FMT_CONSTEXPR20 auto do_write_float(OutputIt out, const DecimalFP& f,
   }
   bool pointy = num_zeros != 0 || significand_size != 0 || fspecs.showpoint;
   size += 1 + (pointy ? 1 : 0) + to_unsigned(num_zeros);
-  return write_padded<Char, align::right>(out, specs, size, [&](iterator it) {
+  return write_padded<align::right>(out, specs, size, [&](iterator it) {
     if (sign) *it++ = detail::sign<Char>(sign);
     *it++ = zero;
     if (!pointy) return it;
@@ -2664,21 +2779,22 @@ template <typename Char> class fallback_digit_grouping {
   }
 };
 
-template <typename Char, typename OutputIt, typename DecimalFP>
+template <typename OutputIt, typename DecimalFP, typename Char>
 FMT_CONSTEXPR20 auto write_float(OutputIt out, const DecimalFP& f,
-                                 const format_specs& specs, float_specs fspecs,
-                                 locale_ref loc) -> OutputIt {
+                                 const format_specs<Char>& specs,
+                                 float_specs fspecs, locale_ref loc)
+    -> OutputIt {
   if (is_constant_evaluated()) {
-    return do_write_float<Char, OutputIt, DecimalFP,
+    return do_write_float<OutputIt, DecimalFP, Char,
                           fallback_digit_grouping<Char>>(out, f, specs, fspecs,
                                                          loc);
   } else {
-    return do_write_float<Char>(out, f, specs, fspecs, loc);
+    return do_write_float(out, f, specs, fspecs, loc);
   }
 }
 
 template <typename T> constexpr auto isnan(T value) -> bool {
-  return value != value;  // std::isnan doesn't support __float128.
+  return !(value >= value);  // std::isnan doesn't support __float128.
 }
 
 template <typename T, typename Enable = void>
@@ -2824,7 +2940,7 @@ class bigint {
     auto size = other.bigits_.size();
     bigits_.resize(size);
     auto data = other.bigits_.data();
-    copy<bigit>(data, data + size, bigits_.data());
+    copy_str<bigit>(data, data + size, bigits_.data());
     exp_ = other.exp_;
   }
 
@@ -2960,7 +3076,7 @@ class bigint {
     bigits_.resize(to_unsigned(num_bigits + exp_difference));
     for (int i = num_bigits - 1, j = i + exp_difference; i >= 0; --i, --j)
       bigits_[j] = bigits_[i];
-    memset(bigits_.data(), 0, to_unsigned(exp_difference) * sizeof(bigit));
+    std::uninitialized_fill_n(bigits_.data(), exp_difference, 0u);
     exp_ -= exp_difference;
   }
 
@@ -3085,11 +3201,8 @@ FMT_CONSTEXPR20 inline void format_dragon(basic_fp<uint128_t> value,
   // Generate the given number of digits.
   exp10 -= num_digits - 1;
   if (num_digits <= 0) {
-    auto digit = '0';
-    if (num_digits == 0) {
-      denominator *= 10;
-      digit = add_compare(numerator, numerator, denominator) > 0 ? '1' : '0';
-    }
+    denominator *= 10;
+    auto digit = add_compare(numerator, numerator, denominator) > 0 ? '1' : '0';
     buf.push_back(digit);
     return;
   }
@@ -3126,8 +3239,8 @@ FMT_CONSTEXPR20 inline void format_dragon(basic_fp<uint128_t> value,
 
 // Formats a floating-point number using the hexfloat format.
 template <typename Float, FMT_ENABLE_IF(!is_double_double<Float>::value)>
-FMT_CONSTEXPR20 void format_hexfloat(Float value, format_specs specs,
-                                     buffer<char>& buf) {
+FMT_CONSTEXPR20 void format_hexfloat(Float value, int precision,
+                                     float_specs specs, buffer<char>& buf) {
   // float is passed as double to reduce the number of instantiations and to
   // simplify implementation.
   static_assert(!std::is_same<Float, float>::value, "");
@@ -3155,8 +3268,8 @@ FMT_CONSTEXPR20 void format_hexfloat(Float value, format_specs specs,
   if (leading_xdigit > 1) f.e -= (32 - countl_zero(leading_xdigit) - 1);
 
   int print_xdigits = num_xdigits - 1;
-  if (specs.precision >= 0 && print_xdigits > specs.precision) {
-    const int shift = ((print_xdigits - specs.precision - 1) * 4);
+  if (precision >= 0 && print_xdigits > precision) {
+    const int shift = ((print_xdigits - precision - 1) * 4);
     const auto mask = carrier_uint(0xF) << shift;
     const auto v = static_cast<uint32_t>((f.f & mask) >> shift);
 
@@ -3175,7 +3288,7 @@ FMT_CONSTEXPR20 void format_hexfloat(Float value, format_specs specs,
       }
     }
 
-    print_xdigits = specs.precision;
+    print_xdigits = precision;
   }
 
   char xdigits[num_bits<carrier_uint>() / 4];
@@ -3188,10 +3301,10 @@ FMT_CONSTEXPR20 void format_hexfloat(Float value, format_specs specs,
   buf.push_back('0');
   buf.push_back(specs.upper ? 'X' : 'x');
   buf.push_back(xdigits[0]);
-  if (specs.alt || print_xdigits > 0 || print_xdigits < specs.precision)
+  if (specs.showpoint || print_xdigits > 0 || print_xdigits < precision)
     buf.push_back('.');
   buf.append(xdigits + 1, xdigits + 1 + print_xdigits);
-  for (; print_xdigits < specs.precision; ++print_xdigits) buf.push_back('0');
+  for (; print_xdigits < precision; ++print_xdigits) buf.push_back('0');
 
   buf.push_back(specs.upper ? 'P' : 'p');
 
@@ -3207,9 +3320,9 @@ FMT_CONSTEXPR20 void format_hexfloat(Float value, format_specs specs,
 }
 
 template <typename Float, FMT_ENABLE_IF(is_double_double<Float>::value)>
-FMT_CONSTEXPR20 void format_hexfloat(Float value, format_specs specs,
-                                     buffer<char>& buf) {
-  format_hexfloat(static_cast<double>(value), specs, buf);
+FMT_CONSTEXPR20 void format_hexfloat(Float value, int precision,
+                                     float_specs specs, buffer<char>& buf) {
+  format_hexfloat(static_cast<double>(value), precision, specs, buf);
 }
 
 constexpr auto fractional_part_rounding_thresholds(int index) -> uint32_t {
@@ -3261,11 +3374,11 @@ FMT_CONSTEXPR20 auto format_float(Float value, int precision, float_specs specs,
     // Use Dragonbox for the shortest format.
     if (specs.binary32) {
       auto dec = dragonbox::to_decimal(static_cast<float>(value));
-      write<char>(appender(buf), dec.significand);
+      write<char>(buffer_appender<char>(buf), dec.significand);
       return dec.exponent;
     }
     auto dec = dragonbox::to_decimal(static_cast<double>(value));
-    write<char>(appender(buf), dec.significand);
+    write<char>(buffer_appender<char>(buf), dec.significand);
     return dec.exponent;
   } else {
     // Extract significand bits and exponent bits.
@@ -3532,101 +3645,97 @@ FMT_CONSTEXPR20 auto format_float(Float value, int precision, float_specs specs,
   }
   return exp;
 }
-
 template <typename Char, typename OutputIt, typename T>
-FMT_CONSTEXPR20 auto write_float(OutputIt out, T value, format_specs specs,
-                                 locale_ref loc) -> OutputIt {
-  sign_t sign = specs.sign;
+FMT_CONSTEXPR20 auto write_float(OutputIt out, T value,
+                                 format_specs<Char> specs, locale_ref loc)
+    -> OutputIt {
+  float_specs fspecs = parse_float_type_spec(specs);
+  fspecs.sign = specs.sign;
   if (detail::signbit(value)) {  // value < 0 is false for NaN so use signbit.
-    sign = sign::minus;
+    fspecs.sign = sign::minus;
     value = -value;
-  } else if (sign == sign::minus) {
-    sign = sign::none;
+  } else if (fspecs.sign == sign::minus) {
+    fspecs.sign = sign::none;
   }
 
   if (!detail::isfinite(value))
-    return write_nonfinite<Char>(out, detail::isnan(value), specs, sign);
+    return write_nonfinite(out, detail::isnan(value), specs, fspecs);
 
-  if (specs.align == align::numeric && sign) {
+  if (specs.align == align::numeric && fspecs.sign) {
     auto it = reserve(out, 1);
-    *it++ = detail::sign<Char>(sign);
+    *it++ = detail::sign<Char>(fspecs.sign);
     out = base_iterator(out, it);
-    sign = sign::none;
+    fspecs.sign = sign::none;
     if (specs.width != 0) --specs.width;
   }
 
   memory_buffer buffer;
-  if (specs.type == presentation_type::hexfloat) {
-    if (sign) buffer.push_back(detail::sign<char>(sign));
-    format_hexfloat(convert_float(value), specs, buffer);
-    return write_bytes<Char, align::right>(out, {buffer.data(), buffer.size()},
-                                           specs);
+  if (fspecs.format == float_format::hex) {
+    if (fspecs.sign) buffer.push_back(detail::sign<char>(fspecs.sign));
+    format_hexfloat(convert_float(value), specs.precision, fspecs, buffer);
+    return write_bytes<align::right>(out, {buffer.data(), buffer.size()},
+                                     specs);
   }
-
   int precision = specs.precision >= 0 || specs.type == presentation_type::none
                       ? specs.precision
                       : 6;
-  if (specs.type == presentation_type::exp) {
+  if (fspecs.format == float_format::exp) {
     if (precision == max_value<int>())
-      report_error("number is too big");
+      throw_format_error("number is too big");
     else
       ++precision;
-  } else if (specs.type != presentation_type::fixed && precision == 0) {
+  } else if (fspecs.format != float_format::fixed && precision == 0) {
     precision = 1;
   }
-  float_specs fspecs = parse_float_type_spec(specs);
-  fspecs.sign = sign;
   if (const_check(std::is_same<T, float>())) fspecs.binary32 = true;
   int exp = format_float(convert_float(value), precision, fspecs, buffer);
   fspecs.precision = precision;
   auto f = big_decimal_fp{buffer.data(), static_cast<int>(buffer.size()), exp};
-  return write_float<Char>(out, f, specs, fspecs, loc);
+  return write_float(out, f, specs, fspecs, loc);
 }
 
 template <typename Char, typename OutputIt, typename T,
           FMT_ENABLE_IF(is_floating_point<T>::value)>
-FMT_CONSTEXPR20 auto write(OutputIt out, T value, format_specs specs,
+FMT_CONSTEXPR20 auto write(OutputIt out, T value, format_specs<Char> specs,
                            locale_ref loc = {}) -> OutputIt {
   if (const_check(!is_supported_floating_point(value))) return out;
   return specs.localized && write_loc(out, value, specs, loc)
              ? out
-             : write_float<Char>(out, value, specs, loc);
+             : write_float(out, value, specs, loc);
 }
 
 template <typename Char, typename OutputIt, typename T,
           FMT_ENABLE_IF(is_fast_float<T>::value)>
 FMT_CONSTEXPR20 auto write(OutputIt out, T value) -> OutputIt {
-  if (is_constant_evaluated()) return write<Char>(out, value, format_specs());
+  if (is_constant_evaluated()) return write(out, value, format_specs<Char>());
   if (const_check(!is_supported_floating_point(value))) return out;
 
-  auto sign = sign_t::none;
+  auto fspecs = float_specs();
   if (detail::signbit(value)) {
-    sign = sign::minus;
+    fspecs.sign = sign::minus;
     value = -value;
   }
 
-  constexpr auto specs = format_specs();
+  constexpr auto specs = format_specs<Char>();
   using floaty = conditional_t<std::is_same<T, long double>::value, double, T>;
   using floaty_uint = typename dragonbox::float_info<floaty>::carrier_uint;
   floaty_uint mask = exponent_mask<floaty>();
   if ((bit_cast<floaty_uint>(value) & mask) == mask)
-    return write_nonfinite<Char>(out, std::isnan(value), specs, sign);
+    return write_nonfinite(out, std::isnan(value), specs, fspecs);
 
-  auto fspecs = float_specs();
-  fspecs.sign = sign;
   auto dec = dragonbox::to_decimal(static_cast<floaty>(value));
-  return write_float<Char>(out, dec, specs, fspecs, {});
+  return write_float(out, dec, specs, fspecs, {});
 }
 
 template <typename Char, typename OutputIt, typename T,
           FMT_ENABLE_IF(is_floating_point<T>::value &&
                         !is_fast_float<T>::value)>
 inline auto write(OutputIt out, T value) -> OutputIt {
-  return write<Char>(out, value, format_specs());
+  return write(out, value, format_specs<Char>());
 }
 
 template <typename Char, typename OutputIt>
-auto write(OutputIt out, monostate, format_specs = {}, locale_ref = {})
+auto write(OutputIt out, monostate, format_specs<Char> = {}, locale_ref = {})
     -> OutputIt {
   FMT_ASSERT(false, "");
   return out;
@@ -3635,11 +3744,13 @@ auto write(OutputIt out, monostate, format_specs = {}, locale_ref = {})
 template <typename Char, typename OutputIt>
 FMT_CONSTEXPR auto write(OutputIt out, basic_string_view<Char> value)
     -> OutputIt {
-  return copy_noinline<Char>(value.begin(), value.end(), out);
+  auto it = reserve(out, value.size());
+  it = copy_str_noinline<Char>(value.begin(), value.end(), it);
+  return base_iterator(out, it);
 }
 
 template <typename Char, typename OutputIt, typename T,
-          FMT_ENABLE_IF(has_to_string_view<T>::value)>
+          FMT_ENABLE_IF(is_string<T>::value)>
 constexpr auto write(OutputIt out, const T& value) -> OutputIt {
   return write<Char>(out, to_string_view(value));
 }
@@ -3658,12 +3769,13 @@ FMT_CONSTEXPR auto write(OutputIt out, T value) -> OutputIt {
 
 template <typename Char, typename OutputIt, typename T,
           FMT_ENABLE_IF(std::is_same<T, bool>::value)>
-FMT_CONSTEXPR auto write(OutputIt out, T value, const format_specs& specs = {},
-                         locale_ref = {}) -> OutputIt {
+FMT_CONSTEXPR auto write(OutputIt out, T value,
+                         const format_specs<Char>& specs = {}, locale_ref = {})
+    -> OutputIt {
   return specs.type != presentation_type::none &&
                  specs.type != presentation_type::string
-             ? write<Char>(out, value ? 1 : 0, specs, {})
-             : write_bytes<Char>(out, value ? "true" : "false", specs);
+             ? write(out, value ? 1 : 0, specs, {})
+             : write_bytes(out, value ? "true" : "false", specs);
 }
 
 template <typename Char, typename OutputIt>
@@ -3676,13 +3788,13 @@ FMT_CONSTEXPR auto write(OutputIt out, Char value) -> OutputIt {
 template <typename Char, typename OutputIt>
 FMT_CONSTEXPR20 auto write(OutputIt out, const Char* value) -> OutputIt {
   if (value) return write(out, basic_string_view<Char>(value));
-  report_error("string pointer is null");
+  throw_format_error("string pointer is null");
   return out;
 }
 
 template <typename Char, typename OutputIt, typename T,
           FMT_ENABLE_IF(std::is_same<T, void>::value)>
-auto write(OutputIt out, const T* value, const format_specs& specs = {},
+auto write(OutputIt out, const T* value, const format_specs<Char>& specs = {},
            locale_ref = {}) -> OutputIt {
   return write_ptr<Char>(out, bit_cast<uintptr_t>(value), &specs);
 }
@@ -3691,7 +3803,7 @@ auto write(OutputIt out, const T* value, const format_specs& specs = {},
 template <typename Char, typename OutputIt, typename T,
           typename Context = basic_format_context<OutputIt, Char>>
 FMT_CONSTEXPR auto write(OutputIt out, const T& value) -> enable_if_t<
-    std::is_class<T>::value && !has_to_string_view<T>::value &&
+    std::is_class<T>::value && !is_string<T>::value &&
         !is_floating_point<T>::value && !std::is_same<T, Char>::value &&
         !std::is_same<T, remove_cvref_t<decltype(arg_mapper<Context>().map(
                              value))>>::value,
@@ -3702,9 +3814,7 @@ FMT_CONSTEXPR auto write(OutputIt out, const T& value) -> enable_if_t<
 template <typename Char, typename OutputIt, typename T,
           typename Context = basic_format_context<OutputIt, Char>>
 FMT_CONSTEXPR auto write(OutputIt out, const T& value)
-    -> enable_if_t<mapped_type_constant<T, Context>::value ==
-                           type::custom_type &&
-                       !std::is_fundamental<T>::value,
+    -> enable_if_t<mapped_type_constant<T, Context>::value == type::custom_type,
                    OutputIt> {
   auto formatter = typename Context::template formatter_type<T>();
   auto parse_ctx = typename Context::parse_context_type({});
@@ -3716,8 +3826,8 @@ FMT_CONSTEXPR auto write(OutputIt out, const T& value)
 // 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 Char> struct default_arg_formatter {
-  using iterator = basic_appender<Char>;
-  using context = buffered_context<Char>;
+  using iterator = buffer_appender<Char>;
+  using context = buffer_context<Char>;
 
   iterator out;
   basic_format_args<context> args;
@@ -3735,16 +3845,16 @@ template <typename Char> struct default_arg_formatter {
 };
 
 template <typename Char> struct arg_formatter {
-  using iterator = basic_appender<Char>;
-  using context = buffered_context<Char>;
+  using iterator = buffer_appender<Char>;
+  using context = buffer_context<Char>;
 
   iterator out;
-  const format_specs& specs;
+  const format_specs<Char>& specs;
   locale_ref locale;
 
   template <typename T>
   FMT_CONSTEXPR FMT_INLINE auto operator()(T value) -> iterator {
-    return detail::write<Char>(out, value, specs, locale);
+    return detail::write(out, value, specs, locale);
   }
   auto operator()(typename basic_format_arg<context>::handle) -> iterator {
     // User-defined types are handled separately because they require access
@@ -3756,13 +3866,13 @@ template <typename Char> struct arg_formatter {
 struct width_checker {
   template <typename T, FMT_ENABLE_IF(is_integer<T>::value)>
   FMT_CONSTEXPR auto operator()(T value) -> unsigned long long {
-    if (is_negative(value)) report_error("negative width");
+    if (is_negative(value)) throw_format_error("negative width");
     return static_cast<unsigned long long>(value);
   }
 
   template <typename T, FMT_ENABLE_IF(!is_integer<T>::value)>
   FMT_CONSTEXPR auto operator()(T) -> unsigned long long {
-    report_error("width is not integer");
+    throw_format_error("width is not integer");
     return 0;
   }
 };
@@ -3770,13 +3880,13 @@ struct width_checker {
 struct precision_checker {
   template <typename T, FMT_ENABLE_IF(is_integer<T>::value)>
   FMT_CONSTEXPR auto operator()(T value) -> unsigned long long {
-    if (is_negative(value)) report_error("negative precision");
+    if (is_negative(value)) throw_format_error("negative precision");
     return static_cast<unsigned long long>(value);
   }
 
   template <typename T, FMT_ENABLE_IF(!is_integer<T>::value)>
   FMT_CONSTEXPR auto operator()(T) -> unsigned long long {
-    report_error("precision is not integer");
+    throw_format_error("precision is not integer");
     return 0;
   }
 };
@@ -3784,14 +3894,15 @@ struct precision_checker {
 template <typename Handler, typename FormatArg>
 FMT_CONSTEXPR auto get_dynamic_spec(FormatArg arg) -> int {
   unsigned long long value = arg.visit(Handler());
-  if (value > to_unsigned(max_value<int>())) report_error("number is too big");
+  if (value > to_unsigned(max_value<int>()))
+    throw_format_error("number is too big");
   return static_cast<int>(value);
 }
 
 template <typename Context, typename ID>
 FMT_CONSTEXPR auto get_arg(Context& ctx, ID id) -> decltype(ctx.arg(id)) {
   auto arg = ctx.arg(id);
-  if (!arg) report_error("argument not found");
+  if (!arg) ctx.on_error("argument not found");
   return arg;
 }
 
@@ -3851,7 +3962,7 @@ template <typename Char> struct udl_arg {
 
 template <typename Locale, typename Char>
 auto vformat(const Locale& loc, basic_string_view<Char> fmt,
-             typename detail::vformat_args<Char>::type args)
+             basic_format_args<buffer_context<type_identity_t<Char>>> args)
     -> std::basic_string<Char> {
   auto buf = basic_memory_buffer<Char>();
   detail::vformat_to(buf, fmt, args, detail::locale_ref(loc));
@@ -3863,29 +3974,29 @@ using format_func = void (*)(detail::buffer<char>&, int, const char*);
 FMT_API void format_error_code(buffer<char>& out, int error_code,
                                string_view message) noexcept;
 
-using fmt::report_error;
 FMT_API void report_error(format_func func, int error_code,
                           const char* message) noexcept;
 }  // namespace detail
 
-FMT_BEGIN_EXPORT
 FMT_API auto vsystem_error(int error_code, string_view format_str,
                            format_args args) -> std::system_error;
 
 /**
- * Constructs `std::system_error` with a message formatted with
- * `fmt::format(fmt, args...)`.
- * `error_code` is a system error code as given by `errno`.
- *
- * **Example**:
- *
- *     // This throws std::system_error with the description
- *     //   cannot open file 'madeup': No such file or directory
- *     // or similar (system message may vary).
- *     const char* filename = "madeup";
- *     std::FILE* file = std::fopen(filename, "r");
- *     if (!file)
- *       throw fmt::system_error(errno, "cannot open file '{}'", filename);
+  \rst
+  Constructs :class:`std::system_error` with a message formatted with
+  ``fmt::format(fmt, args...)``.
+  *error_code* is a system error code as given by ``errno``.
+
+  **Example**::
+
+    // This throws std::system_error with the description
+    //   cannot open file 'madeup': No such file or directory
+    // or similar (system message may vary).
+    const char* filename = "madeup";
+    std::FILE* file = std::fopen(filename, "r");
+    if (!file)
+      throw fmt::system_error(errno, "cannot open file '{}'", filename);
+  \endrst
  */
 template <typename... T>
 auto system_error(int error_code, format_string<T...> fmt, T&&... args)
@@ -3894,17 +4005,20 @@ auto system_error(int error_code, format_string<T...> fmt, T&&... args)
 }
 
 /**
- * Formats an error message for an error returned by an operating system or a
- * language runtime, for example a file opening error, and writes it to `out`.
- * The format is the same as the one used by `std::system_error(ec, message)`
- * where `ec` is `std::error_code(error_code, std::generic_category())`.
- * It is implementation-defined but normally looks like:
- *
- *     <message>: <system-message>
- *
- * where `<message>` is the passed message and `<system-message>` is the system
- * message corresponding to the error code.
- * `error_code` is a system error code as given by `errno`.
+  \rst
+  Formats an error message for an error returned by an operating system or a
+  language runtime, for example a file opening error, and writes it to *out*.
+  The format is the same as the one used by ``std::system_error(ec, message)``
+  where ``ec`` is ``std::error_code(error_code, std::generic_category()})``.
+  It is implementation-defined but normally looks like:
+
+  .. parsed-literal::
+     *<message>*: *<system-message>*
+
+  where *<message>* is the passed message and *<system-message>* is the system
+  message corresponding to the error code.
+  *error_code* is a system error code as given by ``errno``.
+  \endrst
  */
 FMT_API void format_system_error(detail::buffer<char>& out, int error_code,
                                  const char* message) noexcept;
@@ -3913,7 +4027,7 @@ FMT_API void format_system_error(detail::buffer<char>& out, int error_code,
 // Can be used to report errors from destructors.
 FMT_API void report_system_error(int error_code, const char* message) noexcept;
 
-/// A fast integer formatter.
+/** Fast integer formatter. */
 class format_int {
  private:
   // Buffer should be large enough to hold all digits (digits10 + 1),
@@ -3922,14 +4036,12 @@ class format_int {
   mutable char buffer_[buffer_size];
   char* str_;
 
-  template <typename UInt>
-  FMT_CONSTEXPR20 auto format_unsigned(UInt value) -> char* {
+  template <typename UInt> auto format_unsigned(UInt value) -> char* {
     auto n = static_cast<detail::uint32_or_64_or_128_t<UInt>>(value);
     return detail::format_decimal(buffer_, n, buffer_size - 1).begin;
   }
 
-  template <typename Int>
-  FMT_CONSTEXPR20 auto format_signed(Int value) -> char* {
+  template <typename Int> auto format_signed(Int value) -> char* {
     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;
@@ -3939,35 +4051,39 @@ class format_int {
   }
 
  public:
-  explicit FMT_CONSTEXPR20 format_int(int value) : str_(format_signed(value)) {}
-  explicit FMT_CONSTEXPR20 format_int(long value)
-      : str_(format_signed(value)) {}
-  explicit FMT_CONSTEXPR20 format_int(long long value)
-      : str_(format_signed(value)) {}
-  explicit FMT_CONSTEXPR20 format_int(unsigned value)
-      : str_(format_unsigned(value)) {}
-  explicit FMT_CONSTEXPR20 format_int(unsigned long value)
-      : str_(format_unsigned(value)) {}
-  explicit FMT_CONSTEXPR20 format_int(unsigned long long 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.
-  FMT_CONSTEXPR20 auto size() const -> size_t {
+  /** Returns the number of characters written to the output buffer. */
+  auto size() const -> size_t {
     return detail::to_unsigned(buffer_ - str_ + buffer_size - 1);
   }
 
-  /// Returns a pointer to the output buffer content. No terminating null
-  /// character is appended.
-  FMT_CONSTEXPR20 auto data() const -> const char* { return str_; }
+  /**
+    Returns a pointer to the output buffer content. No terminating null
+    character is appended.
+   */
+  auto data() const -> const char* { return str_; }
 
-  /// Returns a pointer to the output buffer content with terminating null
-  /// character appended.
-  FMT_CONSTEXPR20 auto c_str() const -> const char* {
+  /**
+    Returns a pointer to the output buffer content with terminating null
+    character appended.
+   */
+  auto c_str() const -> const char* {
     buffer_[buffer_size - 1] = '\0';
     return str_;
   }
 
-  /// Returns the content of the output buffer as an `std::string`.
+  /**
+    \rst
+    Returns the content of the output buffer as an ``std::string``.
+    \endrst
+   */
   auto str() const -> std::string { return std::string(str_, size()); }
 };
 
@@ -3976,19 +4092,14 @@ struct formatter<T, Char, enable_if_t<detail::has_format_as<T>::value>>
     : formatter<detail::format_as_t<T>, Char> {
   template <typename FormatContext>
   auto format(const T& value, FormatContext& ctx) const -> decltype(ctx.out()) {
-    auto&& val = format_as(value);  // Make an lvalue reference for format.
-    return formatter<detail::format_as_t<T>, Char>::format(val, ctx);
+    using base = formatter<detail::format_as_t<T>, Char>;
+    return base::format(format_as(value), ctx);
   }
 };
 
-#define FMT_FORMAT_AS(Type, Base)                                              \
-  template <typename Char>                                                     \
-  struct formatter<Type, Char> : formatter<Base, Char> {                       \
-    template <typename FormatContext>                                          \
-    auto format(Type value, FormatContext& ctx) const -> decltype(ctx.out()) { \
-      return formatter<Base, Char>::format(value, ctx);                        \
-    }                                                                          \
-  }
+#define FMT_FORMAT_AS(Type, Base) \
+  template <typename Char>        \
+  struct formatter<Type, Char> : formatter<Base, Char> {}
 
 FMT_FORMAT_AS(signed char, int);
 FMT_FORMAT_AS(unsigned char, unsigned);
@@ -3997,36 +4108,44 @@ FMT_FORMAT_AS(unsigned short, unsigned);
 FMT_FORMAT_AS(long, detail::long_type);
 FMT_FORMAT_AS(unsigned long, detail::ulong_type);
 FMT_FORMAT_AS(Char*, const Char*);
+FMT_FORMAT_AS(std::basic_string<Char>, basic_string_view<Char>);
 FMT_FORMAT_AS(std::nullptr_t, const void*);
 FMT_FORMAT_AS(detail::std_string_view<Char>, basic_string_view<Char>);
 FMT_FORMAT_AS(void*, const void*);
 
-template <typename Char, typename Traits, typename Allocator>
-class formatter<std::basic_string<Char, Traits, Allocator>, Char>
-    : public formatter<basic_string_view<Char>, Char> {};
-
 template <typename Char, size_t N>
 struct formatter<Char[N], Char> : formatter<basic_string_view<Char>, Char> {};
 
 /**
- * Converts `p` to `const void*` for pointer formatting.
- *
- * **Example**:
- *
- *     auto s = fmt::format("{}", fmt::ptr(p));
+  \rst
+  Converts ``p`` to ``const void*`` for pointer formatting.
+
+  **Example**::
+
+    auto s = fmt::format("{}", fmt::ptr(p));
+  \endrst
  */
 template <typename T> auto ptr(T p) -> const void* {
   static_assert(std::is_pointer<T>::value, "");
   return detail::bit_cast<const void*>(p);
 }
+template <typename T, typename Deleter>
+auto ptr(const std::unique_ptr<T, Deleter>& p) -> const void* {
+  return p.get();
+}
+template <typename T> auto ptr(const std::shared_ptr<T>& p) -> const void* {
+  return p.get();
+}
 
 /**
- * Converts `e` to the underlying type.
- *
- * **Example**:
- *
- *     enum class color { red, green, blue };
- *     auto s = fmt::format("{}", fmt::underlying(color::red));
+  \rst
+  Converts ``e`` to the underlying type.
+
+  **Example**::
+
+    enum class color { red, green, blue };
+    auto s = fmt::format("{}", fmt::underlying(color::red));
+  \endrst
  */
 template <typename Enum>
 constexpr auto underlying(Enum e) noexcept -> underlying_t<Enum> {
@@ -4061,13 +4180,12 @@ template <> struct formatter<bytes> {
   }
 
   template <typename FormatContext>
-  auto format(bytes b, FormatContext& ctx) const -> decltype(ctx.out()) {
-    auto specs = specs_;
-    detail::handle_dynamic_spec<detail::width_checker>(specs.width,
-                                                       specs.width_ref, ctx);
+  auto format(bytes b, FormatContext& ctx) -> decltype(ctx.out()) {
+    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);
-    return detail::write_bytes<char>(ctx.out(), b.data_, specs);
+        specs_.precision, specs_.precision_ref, ctx);
+    return detail::write_bytes(ctx.out(), b.data_, specs_);
   }
 };
 
@@ -4077,13 +4195,15 @@ template <typename T> struct group_digits_view {
 };
 
 /**
- * Returns a view that formats an integer value using ',' as a
- * locale-independent thousands separator.
- *
- * **Example**:
- *
- *     fmt::print("{}", fmt::group_digits(12345));
- *     // Output: "12,345"
+  \rst
+  Returns a view that formats an integer value using ',' as a locale-independent
+  thousands separator.
+
+  **Example**::
+
+    fmt::print("{}", fmt::group_digits(12345));
+    // Output: "12,345"
+  \endrst
  */
 template <typename T> auto group_digits(T value) -> group_digits_view<T> {
   return {value};
@@ -4101,51 +4221,45 @@ template <typename T> struct formatter<group_digits_view<T>> : formatter<T> {
   }
 
   template <typename FormatContext>
-  auto format(group_digits_view<T> t, FormatContext& ctx) const
+  auto format(group_digits_view<T> t, FormatContext& ctx)
       -> decltype(ctx.out()) {
-    auto specs = specs_;
-    detail::handle_dynamic_spec<detail::width_checker>(specs.width,
-                                                       specs.width_ref, ctx);
+    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);
-    auto arg = detail::make_write_int_arg(t.value, specs.sign);
+        specs_.precision, specs_.precision_ref, ctx);
     return detail::write_int(
-        ctx.out(), static_cast<detail::uint64_or_128_t<T>>(arg.abs_value),
-        arg.prefix, specs, detail::digit_grouping<char>("\3", ","));
+        ctx.out(), static_cast<detail::uint64_or_128_t<T>>(t.value), 0, specs_,
+        detail::digit_grouping<char>("\3", ","));
   }
 };
 
-template <typename T, typename Char> struct nested_view {
-  const formatter<T, Char>* fmt;
+template <typename T> struct nested_view {
+  const formatter<T>* fmt;
   const T* value;
 };
 
-template <typename T, typename Char>
-struct formatter<nested_view<T, Char>, Char> {
-  template <typename ParseContext>
-  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
+template <typename T> struct formatter<nested_view<T>> {
+  FMT_CONSTEXPR auto parse(format_parse_context& ctx) -> const char* {
     return ctx.begin();
   }
-  template <typename FormatContext>
-  auto format(nested_view<T, Char> view, FormatContext& ctx) const
+  auto format(nested_view<T> view, format_context& ctx) const
       -> decltype(ctx.out()) {
     return view.fmt->format(*view.value, ctx);
   }
 };
 
-template <typename T, typename Char = char> struct nested_formatter {
+template <typename T> struct nested_formatter {
  private:
   int width_;
-  detail::fill_t fill_;
+  detail::fill_t<char> fill_;
   align_t align_ : 4;
-  formatter<T, Char> formatter_;
+  formatter<T> formatter_;
 
  public:
   constexpr nested_formatter() : width_(0), align_(align_t::none) {}
 
-  FMT_CONSTEXPR auto parse(basic_format_parse_context<Char>& ctx)
-      -> decltype(ctx.begin()) {
-    auto specs = detail::dynamic_format_specs<Char>();
+  FMT_CONSTEXPR auto parse(format_parse_context& ctx) -> const char* {
+    auto specs = detail::dynamic_format_specs<char>();
     auto it = parse_format_specs(ctx.begin(), ctx.end(), specs, ctx,
                                  detail::type::none_type);
     width_ = specs.width;
@@ -4155,30 +4269,33 @@ template <typename T, typename Char = char> struct nested_formatter {
     return formatter_.parse(ctx);
   }
 
-  template <typename FormatContext, typename F>
-  auto write_padded(FormatContext& ctx, F write) const -> decltype(ctx.out()) {
+  template <typename F>
+  auto write_padded(format_context& ctx, F write) const -> decltype(ctx.out()) {
     if (width_ == 0) return write(ctx.out());
-    auto buf = basic_memory_buffer<Char>();
-    write(basic_appender<Char>(buf));
-    auto specs = format_specs();
+    auto buf = memory_buffer();
+    write(std::back_inserter(buf));
+    auto specs = format_specs<>();
     specs.width = width_;
     specs.fill = fill_;
     specs.align = align_;
-    return detail::write<Char>(
-        ctx.out(), basic_string_view<Char>(buf.data(), buf.size()), specs);
+    return detail::write(ctx.out(), string_view(buf.data(), buf.size()), specs);
   }
 
-  auto nested(const T& value) const -> nested_view<T, Char> {
-    return nested_view<T, Char>{&formatter_, &value};
+  auto nested(const T& value) const -> nested_view<T> {
+    return nested_view<T>{&formatter_, &value};
   }
 };
 
 /**
- * Converts `value` to `std::string` using the default format for type `T`.
- *
- * **Example**:
- *
- *     std::string answer = fmt::to_string(42);
+  \rst
+  Converts *value* to ``std::string`` using the default format for type *T*.
+
+  **Example**::
+
+    #include <fmt/format.h>
+
+    std::string answer = fmt::to_string(42);
+  \endrst
  */
 template <typename T, FMT_ENABLE_IF(!std::is_integral<T>::value &&
                                     !detail::has_format_as<T>::value)>
@@ -4219,20 +4336,20 @@ namespace detail {
 template <typename Char>
 void vformat_to(buffer<Char>& buf, basic_string_view<Char> fmt,
                 typename vformat_args<Char>::type args, locale_ref loc) {
-  auto out = basic_appender<Char>(buf);
+  auto out = buffer_appender<Char>(buf);
   if (fmt.size() == 2 && equal2(fmt.data(), "{}")) {
     auto arg = args.get(0);
-    if (!arg) report_error("argument not found");
+    if (!arg) throw_format_error("argument not found");
     arg.visit(default_arg_formatter<Char>{out, args, loc});
     return;
   }
 
   struct format_handler {
     basic_format_parse_context<Char> parse_context;
-    buffered_context<Char> context;
+    buffer_context<Char> context;
 
-    format_handler(basic_appender<Char> p_out, basic_string_view<Char> str,
-                   basic_format_args<buffered_context<Char>> p_args,
+    format_handler(buffer_appender<Char> p_out, basic_string_view<Char> str,
+                   basic_format_args<buffer_context<Char>> p_args,
                    locale_ref p_loc)
         : parse_context(str), context(p_out, p_args, p_loc) {}
 
@@ -4245,13 +4362,11 @@ void vformat_to(buffer<Char>& buf, basic_string_view<Char> fmt,
       return parse_context.next_arg_id();
     }
     FMT_CONSTEXPR auto on_arg_id(int id) -> int {
-      parse_context.check_arg_id(id);
-      return id;
+      return parse_context.check_arg_id(id), id;
     }
     FMT_CONSTEXPR auto on_arg_id(basic_string_view<Char> id) -> int {
-      parse_context.check_arg_id(id);
       int arg_id = context.arg_id(id);
-      if (arg_id < 0) report_error("argument not found");
+      if (arg_id < 0) throw_format_error("argument not found");
       return arg_id;
     }
 
@@ -4274,13 +4389,13 @@ void vformat_to(buffer<Char>& buf, basic_string_view<Char> fmt,
       detail::handle_dynamic_spec<detail::precision_checker>(
           specs.precision, specs.precision_ref, context);
       if (begin == end || *begin != '}')
-        report_error("missing '}' in format string");
+        throw_format_error("missing '}' in format string");
       context.advance_to(arg.visit(
           arg_formatter<Char>{context.out(), specs, context.locale()}));
       return begin;
     }
 
-    FMT_NORETURN void on_error(const char* message) { report_error(message); }
+    void on_error(const char* message) { throw_format_error(message); }
   };
   detail::parse_format_string<false>(fmt, format_handler(out, fmt, args, loc));
 }
@@ -4299,41 +4414,19 @@ extern template FMT_API auto decimal_point_impl(locale_ref) -> char;
 extern template FMT_API auto decimal_point_impl(locale_ref) -> wchar_t;
 #endif  // FMT_HEADER_ONLY
 
-FMT_END_EXPORT
-
-template <typename T, typename Char, type TYPE>
-template <typename FormatContext>
-FMT_CONSTEXPR FMT_INLINE auto native_formatter<T, Char, TYPE>::format(
-    const T& val, FormatContext& ctx) const -> decltype(ctx.out()) {
-  if (specs_.width_ref.kind == arg_id_kind::none &&
-      specs_.precision_ref.kind == arg_id_kind::none) {
-    return write<Char>(ctx.out(), val, specs_, ctx.locale());
-  }
-  auto specs = specs_;
-  handle_dynamic_spec<width_checker>(specs.width, specs.width_ref, ctx);
-  handle_dynamic_spec<precision_checker>(specs.precision, specs.precision_ref,
-                                         ctx);
-  return write<Char>(ctx.out(), val, specs, ctx.locale());
-}
-
 }  // namespace detail
 
-FMT_BEGIN_EXPORT
-
-template <typename Char>
-struct formatter<detail::float128, Char>
-    : detail::native_formatter<detail::float128, Char,
-                               detail::type::float_type> {};
-
 #if FMT_USE_USER_DEFINED_LITERALS
 inline namespace literals {
 /**
- * User-defined literal equivalent of `fmt::arg`.
- *
- * **Example**:
- *
- *     using namespace fmt::literals;
- *     fmt::print("The answer is {answer}.", "answer"_a=42);
+  \rst
+  User-defined literal equivalent of :func:`fmt::arg`.
+
+  **Example**::
+
+    using namespace fmt::literals;
+    fmt::print("Elapsed time: {s:.2f} seconds", "s"_a=1.23);
+  \endrst
  */
 #  if FMT_USE_NONTYPE_TEMPLATE_ARGS
 template <detail_exported::fixed_string Str> constexpr auto operator""_a() {
@@ -4348,23 +4441,6 @@ constexpr auto operator""_a(const char* s, size_t) -> detail::udl_arg<char> {
 }  // namespace literals
 #endif  // FMT_USE_USER_DEFINED_LITERALS
 
-FMT_API auto vformat(string_view fmt, format_args args) -> std::string;
-
-/**
- * Formats `args` according to specifications in `fmt` and returns the result
- * as a string.
- *
- * **Example**:
- *
- *     #include <fmt/format.h>
- *     std::string message = fmt::format("The answer is {}.", 42);
- */
-template <typename... T>
-FMT_NODISCARD FMT_INLINE auto format(format_string<T...> fmt, T&&... args)
-    -> std::string {
-  return vformat(fmt, fmt::make_format_args(args...));
-}
-
 template <typename Locale, FMT_ENABLE_IF(detail::is_locale<Locale>::value)>
 inline auto vformat(const Locale& loc, string_view fmt, format_args args)
     -> std::string {
@@ -4410,6 +4486,26 @@ FMT_NODISCARD FMT_INLINE auto formatted_size(const Locale& loc,
 
 FMT_END_EXPORT
 
+template <typename T, typename Char>
+template <typename FormatContext>
+FMT_CONSTEXPR FMT_INLINE auto
+formatter<T, Char,
+          enable_if_t<detail::type_constant<T, Char>::value !=
+                      detail::type::custom_type>>::format(const T& val,
+                                                          FormatContext& ctx)
+    const -> decltype(ctx.out()) {
+  if (specs_.width_ref.kind == detail::arg_id_kind::none &&
+      specs_.precision_ref.kind == detail::arg_id_kind::none) {
+    return detail::write<Char>(ctx.out(), val, specs_, ctx.locale());
+  }
+  auto specs = specs_;
+  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);
+  return detail::write<Char>(ctx.out(), val, specs, ctx.locale());
+}
+
 FMT_END_NAMESPACE
 
 #ifdef FMT_HEADER_ONLY
@@ -4419,9 +4515,4 @@ FMT_END_NAMESPACE
 #  define FMT_FUNC
 #endif
 
-// Restore _LIBCPP_REMOVE_TRANSITIVE_INCLUDES.
-#ifdef FMT_REMOVE_TRANSITIVE_INCLUDES
-#  undef _LIBCPP_REMOVE_TRANSITIVE_INCLUDES
-#endif
-
 #endif  // FMT_FORMAT_H_
diff --git a/src/fmt/os.h b/src/fmt/os.h
index 5c85ea08ff..6009ccc112 100644
--- a/src/fmt/os.h
+++ b/src/fmt/os.h
@@ -8,18 +8,18 @@
 #ifndef FMT_OS_H_
 #define FMT_OS_H_
 
+#include <cerrno>
+#include <cstddef>
+#include <cstdio>
+#include <system_error>  // std::system_error
+
 #include "format.h"
 
-#ifndef FMT_MODULE
-#  include <cerrno>
-#  include <cstddef>
-#  include <cstdio>
-#  include <system_error>  // std::system_error
-
+#if defined __APPLE__ || defined(__FreeBSD__)
 #  if FMT_HAS_INCLUDE(<xlocale.h>)
-#    include <xlocale.h>  // LC_NUMERIC_MASK on macOS
+#    include <xlocale.h>  // for LC_NUMERIC_MASK on OS X
 #  endif
-#endif  // FMT_MODULE
+#endif
 
 #ifndef FMT_USE_FCNTL
 // UWP doesn't provide _pipe.
@@ -77,33 +77,46 @@ FMT_BEGIN_NAMESPACE
 FMT_BEGIN_EXPORT
 
 /**
- * A reference to a null-terminated string. It can be constructed from a C
- * string or `std::string`.
- *
- * You can use one of the following type aliases for common character types:
- *
- * +---------------+-----------------------------+
- * | Type          | Definition                  |
- * +===============+=============================+
- * | cstring_view  | basic_cstring_view<char>    |
- * +---------------+-----------------------------+
- * | wcstring_view | basic_cstring_view<wchar_t> |
- * +---------------+-----------------------------+
- *
- * This class is most useful as a parameter type for functions that wrap C APIs.
+  \rst
+  A reference to a null-terminated string. It can be constructed from a C
+  string or ``std::string``.
+
+  You can use one of the following type aliases for common character types:
+
+  +---------------+-----------------------------+
+  | Type          | Definition                  |
+  +===============+=============================+
+  | cstring_view  | basic_cstring_view<char>    |
+  +---------------+-----------------------------+
+  | wcstring_view | basic_cstring_view<wchar_t> |
+  +---------------+-----------------------------+
+
+  This class is most useful as a parameter type to allow passing
+  different types of strings to a function, for example::
+
+    template <typename... Args>
+    std::string format(cstring_view format_str, const Args & ... args);
+
+    format("{}", 42);
+    format(std::string("{}"), 42);
+  \endrst
  */
 template <typename Char> class basic_cstring_view {
  private:
   const Char* data_;
 
  public:
-  /// Constructs a string reference object from a C string.
+  /** Constructs a string reference object from a C string. */
   basic_cstring_view(const Char* s) : data_(s) {}
 
-  /// Constructs a string reference from an `std::string` object.
+  /**
+    \rst
+    Constructs a string reference from an ``std::string`` object.
+    \endrst
+   */
   basic_cstring_view(const std::basic_string<Char>& s) : data_(s.c_str()) {}
 
-  /// Returns the pointer to a C string.
+  /** Returns the pointer to a C string. */
   auto c_str() const -> const Char* { return data_; }
 };
 
@@ -122,30 +135,33 @@ FMT_API std::system_error vwindows_error(int error_code, string_view format_str,
                                          format_args args);
 
 /**
- * Constructs a `std::system_error` object with the description of the form
- *
- *     <message>: <system-message>
- *
- * where `<message>` is the formatted message and `<system-message>` is the
- * system message corresponding to the error code.
- * `error_code` is a Windows error code as given by `GetLastError`.
- * If `error_code` is not a valid error code such as -1, the system message
- * will look like "error -1".
- *
- * **Example**:
- *
- *     // This throws a system_error with the description
- *     //   cannot open file 'madeup': The system cannot find the file
- * specified.
- *     // or similar (system message may vary).
- *     const char *filename = "madeup";
- *     LPOFSTRUCT of = LPOFSTRUCT();
- *     HFILE file = OpenFile(filename, &of, OF_READ);
- *     if (file == HFILE_ERROR) {
- *       throw fmt::windows_error(GetLastError(),
- *                                "cannot open file '{}'", filename);
- *     }
- */
+ \rst
+ Constructs a :class:`std::system_error` object with the description
+ of the form
+
+ .. parsed-literal::
+   *<message>*: *<system-message>*
+
+ where *<message>* is the formatted message and *<system-message>* is the
+ system message corresponding to the error code.
+ *error_code* is a Windows error code as given by ``GetLastError``.
+ If *error_code* is not a valid error code such as -1, the system message
+ will look like "error -1".
+
+ **Example**::
+
+   // This throws a system_error with the description
+   //   cannot open file 'madeup': The system cannot find the file specified.
+   // or similar (system message may vary).
+   const char *filename = "madeup";
+   LPOFSTRUCT of = LPOFSTRUCT();
+   HFILE file = OpenFile(filename, &of, OF_READ);
+   if (file == HFILE_ERROR) {
+     throw fmt::windows_error(GetLastError(),
+                              "cannot open file '{}'", filename);
+   }
+ \endrst
+*/
 template <typename... Args>
 std::system_error windows_error(int error_code, string_view message,
                                 const Args&... args) {
@@ -211,11 +227,13 @@ class buffered_file {
 
   FMT_API auto descriptor() const -> int;
 
-  template <typename... T>
-  inline void print(string_view fmt, const T&... args) {
-    const auto& vargs = fmt::make_format_args(args...);
-    detail::is_locking<T...>() ? fmt::vprint_buffered(file_, fmt, vargs)
-                               : fmt::vprint(file_, fmt, vargs);
+  void vprint(string_view format_str, format_args args) {
+    fmt::vprint(file_, format_str, args);
+  }
+
+  template <typename... Args>
+  inline void print(string_view format_str, const Args&... args) {
+    vprint(format_str, fmt::make_format_args(args...));
   }
 };
 
@@ -366,7 +384,7 @@ class file_buffer final : public buffer<char> {
 
  public:
   FMT_API file_buffer(cstring_view path, const ostream_params& params);
-  FMT_API file_buffer(file_buffer&& other) noexcept;
+  FMT_API file_buffer(file_buffer&& other);
   FMT_API ~file_buffer();
 
   void flush() {
@@ -383,10 +401,11 @@ class file_buffer final : public buffer<char> {
 
 }  // namespace detail
 
-constexpr auto buffer_size = detail::buffer_size();
+// Added {} below to work around default constructor error known to
+// occur in Xcode versions 7.2.1 and 8.2.1.
+constexpr detail::buffer_size buffer_size{};
 
-/// A fast output stream for writing from a single thread. Writing from
-/// multiple threads without external synchronization may result in a data race.
+/** A fast output stream which is not thread-safe. */
 class FMT_API ostream {
  private:
   FMT_MSC_WARNING(suppress : 4251)
@@ -407,25 +426,30 @@ class FMT_API ostream {
 
   void close() { buffer_.close(); }
 
-  /// Formats `args` according to specifications in `fmt` and writes the
-  /// output to the file.
+  /**
+    Formats ``args`` according to specifications in ``fmt`` and writes the
+    output to the file.
+   */
   template <typename... T> void print(format_string<T...> fmt, T&&... args) {
-    vformat_to(appender(buffer_), fmt, fmt::make_format_args(args...));
+    vformat_to(std::back_inserter(buffer_), fmt,
+               fmt::make_format_args(args...));
   }
 };
 
 /**
- * Opens a file for writing. Supported parameters passed in `params`:
- *
- * - `<integer>`: Flags passed to [open](
- *   https://pubs.opengroup.org/onlinepubs/007904875/functions/open.html)
- *   (`file::WRONLY | file::CREATE | file::TRUNC` by default)
- * - `buffer_size=<integer>`: Output buffer size
- *
- * **Example**:
- *
- *     auto out = fmt::output_file("guide.txt");
- *     out.print("Don't {}", "Panic");
+  \rst
+  Opens a file for writing. Supported parameters passed in *params*:
+
+  * ``<integer>``: Flags passed to `open
+    <https://pubs.opengroup.org/onlinepubs/007904875/functions/open.html>`_
+    (``file::WRONLY | file::CREATE | file::TRUNC`` by default)
+  * ``buffer_size=<integer>``: Output buffer size
+
+  **Example**::
+
+    auto out = fmt::output_file("guide.txt");
+    out.print("Don't {}", "Panic");
+  \endrst
  */
 template <typename... T>
 inline auto output_file(cstring_view path, T... params) -> ostream {
diff --git a/src/fmt/ostream.h b/src/fmt/ostream.h
index 98faef659f..26fb3b5ac0 100644
--- a/src/fmt/ostream.h
+++ b/src/fmt/ostream.h
@@ -8,9 +8,7 @@
 #ifndef FMT_OSTREAM_H_
 #define FMT_OSTREAM_H_
 
-#ifndef FMT_MODULE
-#  include <fstream>  // std::filebuf
-#endif
+#include <fstream>  // std::filebuf
 
 #ifdef _WIN32
 #  ifdef __GLIBCXX__
@@ -20,11 +18,42 @@
 #  include <io.h>
 #endif
 
-#include "chrono.h"  // formatbuf
+#include "format.h"
 
 FMT_BEGIN_NAMESPACE
 namespace detail {
 
+template <typename Streambuf> class formatbuf : public Streambuf {
+ private:
+  using char_type = typename Streambuf::char_type;
+  using streamsize = decltype(std::declval<Streambuf>().sputn(nullptr, 0));
+  using int_type = typename Streambuf::int_type;
+  using traits_type = typename Streambuf::traits_type;
+
+  buffer<char_type>& buffer_;
+
+ public:
+  explicit formatbuf(buffer<char_type>& buf) : buffer_(buf) {}
+
+ protected:
+  // The put area is always empty. This makes the implementation simpler and has
+  // the advantage that the streambuf and the buffer are always in sync and
+  // sputc never writes into uninitialized memory. A disadvantage is that each
+  // call to sputc always results in a (virtual) call to overflow. There is no
+  // disadvantage here for sputn since this always results in a call to xsputn.
+
+  auto overflow(int_type ch) -> int_type override {
+    if (!traits_type::eq_int_type(ch, traits_type::eof()))
+      buffer_.push_back(static_cast<char_type>(ch));
+    return ch;
+  }
+
+  auto xsputn(const char_type* s, streamsize count) -> streamsize override {
+    buffer_.append(s, s + count);
+    return count;
+  }
+};
+
 // Generate a unique explicit instantion in every translation unit using a tag
 // type in an anonymous namespace.
 namespace {
@@ -44,12 +73,12 @@ auto get_file(std::filebuf&) -> FILE*;
 inline auto write_ostream_unicode(std::ostream& os, fmt::string_view data)
     -> bool {
   FILE* f = nullptr;
-#if FMT_MSC_VERSION && FMT_USE_RTTI
+#if FMT_MSC_VERSION
   if (auto* buf = dynamic_cast<std::filebuf*>(os.rdbuf()))
     f = get_file(*buf);
   else
     return false;
-#elif defined(_WIN32) && defined(__GLIBCXX__) && FMT_USE_RTTI
+#elif defined(_WIN32) && defined(__GLIBCXX__)
   auto* rdbuf = os.rdbuf();
   if (auto* sfbuf = dynamic_cast<__gnu_cxx::stdio_sync_filebuf<char>*>(rdbuf))
     f = sfbuf->file();
@@ -114,8 +143,9 @@ template <typename Char>
 struct basic_ostream_formatter : formatter<basic_string_view<Char>, Char> {
   void set_debug_format() = delete;
 
-  template <typename T, typename Context>
-  auto format(const T& value, Context& ctx) const -> decltype(ctx.out()) {
+  template <typename T, typename OutputIt>
+  auto format(const T& value, basic_format_context<OutputIt, Char>& ctx) const
+      -> OutputIt {
     auto buffer = basic_memory_buffer<Char>();
     detail::format_value(buffer, value);
     return formatter<basic_string_view<Char>, Char>::format(
@@ -128,20 +158,22 @@ using ostream_formatter = basic_ostream_formatter<char>;
 template <typename T, typename Char>
 struct formatter<detail::streamed_view<T>, Char>
     : basic_ostream_formatter<Char> {
-  template <typename Context>
-  auto format(detail::streamed_view<T> view, Context& ctx) const
-      -> decltype(ctx.out()) {
+  template <typename OutputIt>
+  auto format(detail::streamed_view<T> view,
+              basic_format_context<OutputIt, Char>& ctx) const -> OutputIt {
     return basic_ostream_formatter<Char>::format(view.value, ctx);
   }
 };
 
 /**
- * Returns a view that formats `value` via an ostream `operator<<`.
- *
- * **Example**:
- *
- *     fmt::print("Current thread id: {}\n",
- *                fmt::streamed(std::this_thread::get_id()));
+  \rst
+  Returns a view that formats `value` via an ostream ``operator<<``.
+
+  **Example**::
+
+    fmt::print("Current thread id: {}\n",
+               fmt::streamed(std::this_thread::get_id()));
+  \endrst
  */
 template <typename T>
 constexpr auto streamed(const T& value) -> detail::streamed_view<T> {
@@ -162,7 +194,7 @@ inline void vprint_directly(std::ostream& os, string_view format_str,
 FMT_EXPORT template <typename Char>
 void vprint(std::basic_ostream<Char>& os,
             basic_string_view<type_identity_t<Char>> format_str,
-            typename detail::vformat_args<Char>::type args) {
+            basic_format_args<buffer_context<type_identity_t<Char>>> args) {
   auto buffer = basic_memory_buffer<Char>();
   detail::vformat_to(buffer, format_str, args);
   if (detail::write_ostream_unicode(os, {buffer.data(), buffer.size()})) return;
@@ -170,16 +202,18 @@ void vprint(std::basic_ostream<Char>& os,
 }
 
 /**
- * Prints formatted data to the stream `os`.
- *
- * **Example**:
- *
- *     fmt::print(cerr, "Don't {}!", "panic");
+  \rst
+  Prints formatted data to the stream *os*.
+
+  **Example**::
+
+    fmt::print(cerr, "Don't {}!", "panic");
+  \endrst
  */
 FMT_EXPORT template <typename... T>
 void print(std::ostream& os, format_string<T...> fmt, T&&... args) {
   const auto& vargs = fmt::make_format_args(args...);
-  if (detail::use_utf8())
+  if (detail::is_utf8())
     vprint(os, fmt, vargs);
   else
     detail::vprint_directly(os, fmt, vargs);
@@ -190,7 +224,7 @@ template <typename... Args>
 void print(std::wostream& os,
            basic_format_string<wchar_t, type_identity_t<Args>...> fmt,
            Args&&... args) {
-  vprint(os, fmt, fmt::make_format_args<buffered_context<wchar_t>>(args...));
+  vprint(os, fmt, fmt::make_format_args<buffer_context<wchar_t>>(args...));
 }
 
 FMT_EXPORT template <typename... T>
diff --git a/src/fmt/printf.h b/src/fmt/printf.h
index 072cc6b309..35445abce2 100644
--- a/src/fmt/printf.h
+++ b/src/fmt/printf.h
@@ -8,10 +8,8 @@
 #ifndef FMT_PRINTF_H_
 #define FMT_PRINTF_H_
 
-#ifndef FMT_MODULE
-#  include <algorithm>  // std::max
-#  include <limits>     // std::numeric_limits
-#endif
+#include <algorithm>  // std::max
+#include <limits>     // std::numeric_limits
 
 #include "format.h"
 
@@ -24,7 +22,7 @@ template <typename T> struct printf_formatter {
 
 template <typename Char> class basic_printf_context {
  private:
-  basic_appender<Char> out_;
+  detail::buffer_appender<Char> out_;
   basic_format_args<basic_printf_context> args_;
 
   static_assert(std::is_same<Char, char>::value ||
@@ -36,20 +34,26 @@ template <typename Char> class basic_printf_context {
   using parse_context_type = basic_format_parse_context<Char>;
   template <typename T> using formatter_type = printf_formatter<T>;
 
-  /// Constructs a `printf_context` object. References to the arguments are
-  /// stored in the context object so make sure they have appropriate lifetimes.
-  basic_printf_context(basic_appender<Char> out,
+  /**
+    \rst
+    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(detail::buffer_appender<Char> out,
                        basic_format_args<basic_printf_context> args)
       : out_(out), args_(args) {}
 
-  auto out() -> basic_appender<Char> { return out_; }
-  void advance_to(basic_appender<Char>) {}
+  auto out() -> detail::buffer_appender<Char> { return out_; }
+  void advance_to(detail::buffer_appender<Char>) {}
 
   auto locale() -> detail::locale_ref { return {}; }
 
   auto arg(int id) const -> basic_format_arg<basic_printf_context> {
     return args_.get(id);
   }
+
+  void on_error(const char* message) { throw_format_error(message); }
 };
 
 namespace detail {
@@ -58,7 +62,7 @@ namespace detail {
 // signed and unsigned integers.
 template <bool IsSigned> struct int_checker {
   template <typename T> static auto fits_in_int(T value) -> bool {
-    unsigned max = to_unsigned(max_value<int>());
+    unsigned max = max_value<int>();
     return value <= max;
   }
   static auto fits_in_int(bool) -> bool { return true; }
@@ -76,13 +80,13 @@ struct printf_precision_handler {
   template <typename T, FMT_ENABLE_IF(std::is_integral<T>::value)>
   auto operator()(T value) -> int {
     if (!int_checker<std::numeric_limits<T>::is_signed>::fits_in_int(value))
-      report_error("number is too big");
+      throw_format_error("number is too big");
     return (std::max)(static_cast<int>(value), 0);
   }
 
   template <typename T, FMT_ENABLE_IF(!std::is_integral<T>::value)>
   auto operator()(T) -> int {
-    report_error("precision is not integer");
+    throw_format_error("precision is not integer");
     return 0;
   }
 };
@@ -189,12 +193,12 @@ template <typename Char> struct get_cstring {
 
 // Checks if an argument is a valid printf width specifier and sets
 // left alignment if it is negative.
-class printf_width_handler {
+template <typename Char> class printf_width_handler {
  private:
-  format_specs& specs_;
+  format_specs<Char>& specs_;
 
  public:
-  explicit printf_width_handler(format_specs& specs) : specs_(specs) {}
+  explicit printf_width_handler(format_specs<Char>& specs) : specs_(specs) {}
 
   template <typename T, FMT_ENABLE_IF(std::is_integral<T>::value)>
   auto operator()(T value) -> unsigned {
@@ -203,14 +207,14 @@ class printf_width_handler {
       specs_.align = align::left;
       width = 0 - width;
     }
-    unsigned int_max = to_unsigned(max_value<int>());
-    if (width > int_max) report_error("number is too big");
+    unsigned int_max = max_value<int>();
+    if (width > int_max) throw_format_error("number is too big");
     return static_cast<unsigned>(width);
   }
 
   template <typename T, FMT_ENABLE_IF(!std::is_integral<T>::value)>
   auto operator()(T) -> unsigned {
-    report_error("width is not integer");
+    throw_format_error("width is not integer");
     return 0;
   }
 };
@@ -218,12 +222,12 @@ class printf_width_handler {
 // Workaround for a bug with the XL compiler when initializing
 // printf_arg_formatter's base class.
 template <typename Char>
-auto make_arg_formatter(basic_appender<Char> iter, format_specs& s)
+auto make_arg_formatter(buffer_appender<Char> iter, format_specs<Char>& s)
     -> arg_formatter<Char> {
   return {iter, s, locale_ref()};
 }
 
-// The `printf` argument formatter.
+// The ``printf`` argument formatter.
 template <typename Char>
 class printf_arg_formatter : public arg_formatter<Char> {
  private:
@@ -235,11 +239,11 @@ class printf_arg_formatter : public arg_formatter<Char> {
   void write_null_pointer(bool is_string = false) {
     auto s = this->specs;
     s.type = presentation_type::none;
-    write_bytes<Char>(this->out, is_string ? "(null)" : "(nil)", s);
+    write_bytes(this->out, is_string ? "(null)" : "(nil)", s);
   }
 
  public:
-  printf_arg_formatter(basic_appender<Char> iter, format_specs& s,
+  printf_arg_formatter(buffer_appender<Char> iter, format_specs<Char>& s,
                        context_type& ctx)
       : base(make_arg_formatter(iter, s)), context_(ctx) {}
 
@@ -253,18 +257,19 @@ class printf_arg_formatter : public arg_formatter<Char> {
       base::operator()(value);
       return;
     }
-    format_specs s = this->specs;
-    if (s.type != presentation_type::none && s.type != presentation_type::chr) {
+    format_specs<Char> fmt_specs = this->specs;
+    if (fmt_specs.type != presentation_type::none &&
+        fmt_specs.type != presentation_type::chr) {
       return (*this)(static_cast<int>(value));
     }
-    s.sign = sign::none;
-    s.alt = false;
-    s.fill = ' ';  // Ignore '0' flag for char types.
+    fmt_specs.sign = sign::none;
+    fmt_specs.alt = false;
+    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 (s.align == align::none || s.align == align::numeric)
-      s.align = align::right;
-    write<Char>(this->out, static_cast<Char>(value), s);
+    if (fmt_specs.align == align::none || fmt_specs.align == align::numeric)
+      fmt_specs.align = align::right;
+    write<Char>(this->out, static_cast<Char>(value), fmt_specs);
   }
 
   template <typename T, FMT_ENABLE_IF(std::is_floating_point<T>::value)>
@@ -272,6 +277,7 @@ class printf_arg_formatter : public arg_formatter<Char> {
     base::operator()(value);
   }
 
+  /** Formats a null-terminated C string. */
   void operator()(const char* value) {
     if (value)
       base::operator()(value);
@@ -279,6 +285,7 @@ class printf_arg_formatter : public arg_formatter<Char> {
       write_null_pointer(this->specs.type != presentation_type::pointer);
   }
 
+  /** Formats a null-terminated wide C string. */
   void operator()(const wchar_t* value) {
     if (value)
       base::operator()(value);
@@ -288,6 +295,7 @@ class printf_arg_formatter : public arg_formatter<Char> {
 
   void operator()(basic_string_view<Char> value) { base::operator()(value); }
 
+  /** Formats a pointer. */
   void operator()(const void* value) {
     if (value)
       base::operator()(value);
@@ -295,6 +303,7 @@ class printf_arg_formatter : public arg_formatter<Char> {
       write_null_pointer();
   }
 
+  /** Formats an argument of a custom (user-defined) type. */
   void operator()(typename basic_format_arg<context_type>::handle handle) {
     auto parse_ctx = basic_format_parse_context<Char>({});
     handle.format(parse_ctx, context_);
@@ -302,7 +311,7 @@ class printf_arg_formatter : public arg_formatter<Char> {
 };
 
 template <typename Char>
-void parse_flags(format_specs& specs, const Char*& it, const Char* end) {
+void parse_flags(format_specs<Char>& specs, const Char*& it, const Char* end) {
   for (; it != end; ++it) {
     switch (*it) {
     case '-':
@@ -312,7 +321,7 @@ void parse_flags(format_specs& specs, const Char*& it, const Char* end) {
       specs.sign = sign::plus;
       break;
     case '0':
-      specs.fill = '0';
+      specs.fill[0] = '0';
       break;
     case ' ':
       if (specs.sign != sign::plus) specs.sign = sign::space;
@@ -327,7 +336,7 @@ void parse_flags(format_specs& specs, const Char*& it, const Char* end) {
 }
 
 template <typename Char, typename GetArg>
-auto parse_header(const Char*& it, const Char* end, format_specs& specs,
+auto parse_header(const Char*& it, const Char* end, format_specs<Char>& specs,
                   GetArg get_arg) -> int {
   int arg_index = -1;
   Char c = *it;
@@ -339,11 +348,11 @@ auto parse_header(const Char*& it, const Char* end, format_specs& specs,
       ++it;
       arg_index = value != -1 ? value : max_value<int>();
     } else {
-      if (c == '0') specs.fill = '0';
+      if (c == '0') specs.fill[0] = '0';
       if (value != 0) {
         // Nonzero value means that we parsed width and don't need to
         // parse it or flags again, so return now.
-        if (value == -1) report_error("number is too big");
+        if (value == -1) throw_format_error("number is too big");
         specs.width = value;
         return arg_index;
       }
@@ -354,17 +363,17 @@ auto parse_header(const Char*& it, const Char* end, format_specs& specs,
   if (it != end) {
     if (*it >= '0' && *it <= '9') {
       specs.width = parse_nonnegative_int(it, end, -1);
-      if (specs.width == -1) report_error("number is too big");
+      if (specs.width == -1) throw_format_error("number is too big");
     } else if (*it == '*') {
       ++it;
       specs.width = static_cast<int>(
-          get_arg(-1).visit(detail::printf_width_handler(specs)));
+          get_arg(-1).visit(detail::printf_width_handler<Char>(specs)));
     }
   }
   return arg_index;
 }
 
-inline auto parse_printf_presentation_type(char c, type t, bool& upper)
+inline auto parse_printf_presentation_type(char c, type t)
     -> presentation_type {
   using pt = presentation_type;
   constexpr auto integral_set = sint_set | uint_set | bool_set | char_set;
@@ -373,31 +382,26 @@ inline auto parse_printf_presentation_type(char c, type t, bool& upper)
     return in(t, integral_set) ? pt::dec : pt::none;
   case 'o':
     return in(t, integral_set) ? pt::oct : pt::none;
-  case 'X':
-    upper = true;
-    FMT_FALLTHROUGH;
   case 'x':
-    return in(t, integral_set) ? pt::hex : pt::none;
-  case 'E':
-    upper = true;
-    FMT_FALLTHROUGH;
-  case 'e':
-    return in(t, float_set) ? pt::exp : pt::none;
-  case 'F':
-    upper = true;
-    FMT_FALLTHROUGH;
-  case 'f':
-    return in(t, float_set) ? pt::fixed : pt::none;
-  case 'G':
-    upper = true;
-    FMT_FALLTHROUGH;
-  case 'g':
-    return in(t, float_set) ? pt::general : pt::none;
-  case 'A':
-    upper = true;
-    FMT_FALLTHROUGH;
+    return in(t, integral_set) ? pt::hex_lower : pt::none;
+  case 'X':
+    return in(t, integral_set) ? pt::hex_upper : pt::none;
   case 'a':
-    return in(t, float_set) ? pt::hexfloat : pt::none;
+    return in(t, float_set) ? pt::hexfloat_lower : pt::none;
+  case 'A':
+    return in(t, float_set) ? pt::hexfloat_upper : pt::none;
+  case 'e':
+    return in(t, float_set) ? pt::exp_lower : pt::none;
+  case 'E':
+    return in(t, float_set) ? pt::exp_upper : pt::none;
+  case 'f':
+    return in(t, float_set) ? pt::fixed_lower : pt::none;
+  case 'F':
+    return in(t, float_set) ? pt::fixed_upper : pt::none;
+  case 'g':
+    return in(t, float_set) ? pt::general_lower : pt::none;
+  case 'G':
+    return in(t, float_set) ? pt::general_upper : pt::none;
   case 'c':
     return in(t, integral_set) ? pt::chr : pt::none;
   case 's':
@@ -412,7 +416,7 @@ inline auto parse_printf_presentation_type(char c, type t, bool& upper)
 template <typename Char, typename Context>
 void vprintf(buffer<Char>& buf, basic_string_view<Char> format,
              basic_format_args<Context> args) {
-  using iterator = basic_appender<Char>;
+  using iterator = buffer_appender<Char>;
   auto out = iterator(buf);
   auto context = basic_printf_context<Char>(out, args);
   auto parse_ctx = basic_format_parse_context<Char>(format);
@@ -443,12 +447,12 @@ void vprintf(buffer<Char>& buf, basic_string_view<Char> format,
     }
     write(out, basic_string_view<Char>(start, to_unsigned(it - 1 - start)));
 
-    auto specs = format_specs();
+    auto specs = format_specs<Char>();
     specs.align = align::right;
 
     // Parse argument index, flags and width.
     int arg_index = parse_header(it, end, specs, get_arg);
-    if (arg_index == 0) report_error("argument not found");
+    if (arg_index == 0) throw_format_error("argument not found");
 
     // Parse precision.
     if (it != end && *it == '.') {
@@ -470,7 +474,7 @@ void vprintf(buffer<Char>& buf, basic_string_view<Char> format,
     // specified, the '0' flag is ignored
     if (specs.precision >= 0 && arg.is_integral()) {
       // Ignore '0' for non-numeric types or if '-' present.
-      specs.fill = ' ';
+      specs.fill[0] = ' ';
     }
     if (specs.precision >= 0 && arg.type() == type::cstring_type) {
       auto str = arg.visit(get_cstring<Char>());
@@ -481,12 +485,12 @@ void vprintf(buffer<Char>& buf, basic_string_view<Char> format,
       arg = make_arg<basic_printf_context<Char>>(sv);
     }
     if (specs.alt && arg.visit(is_zero_int())) specs.alt = false;
-    if (specs.fill.template get<Char>() == '0') {
+    if (specs.fill[0] == '0') {
       if (arg.is_arithmetic() && specs.align != align::left)
         specs.align = align::numeric;
       else
-        specs.fill = ' ';  // Ignore '0' flag for non-numeric types or if '-'
-                           // flag is also present.
+        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.
@@ -530,7 +534,7 @@ void vprintf(buffer<Char>& buf, basic_string_view<Char> format,
     }
 
     // Parse type.
-    if (it == end) report_error("invalid format string");
+    if (it == end) throw_format_error("invalid format string");
     char type = static_cast<char>(*it++);
     if (arg.is_integral()) {
       // Normalize type.
@@ -544,11 +548,9 @@ void vprintf(buffer<Char>& buf, basic_string_view<Char> format,
         break;
       }
     }
-    bool upper = false;
-    specs.type = parse_printf_presentation_type(type, arg.type(), upper);
+    specs.type = parse_printf_presentation_type(type, arg.type());
     if (specs.type == presentation_type::none)
-      report_error("invalid format specifier");
-    specs.upper = upper;
+      throw_format_error("invalid format specifier");
 
     start = it;
 
@@ -565,21 +567,29 @@ using wprintf_context = basic_printf_context<wchar_t>;
 using printf_args = basic_format_args<printf_context>;
 using wprintf_args = basic_format_args<wprintf_context>;
 
-/// Constructs an `format_arg_store` object that contains references to
-/// arguments and can be implicitly converted to `printf_args`.
-template <typename Char = char, typename... T>
-inline auto make_printf_args(T&... args)
-    -> decltype(fmt::make_format_args<basic_printf_context<Char>>(args...)) {
-  return fmt::make_format_args<basic_printf_context<Char>>(args...);
+/**
+  \rst
+  Constructs an `~fmt::format_arg_store` object that contains references to
+  arguments and can be implicitly converted to `~fmt::printf_args`.
+  \endrst
+ */
+template <typename... T>
+inline auto make_printf_args(const T&... args)
+    -> format_arg_store<printf_context, T...> {
+  return {args...};
 }
 
-template <typename Char> struct vprintf_args {
-  using type = basic_format_args<basic_printf_context<Char>>;
-};
+// DEPRECATED!
+template <typename... T>
+inline auto make_wprintf_args(const T&... args)
+    -> format_arg_store<wprintf_context, T...> {
+  return {args...};
+}
 
 template <typename Char>
-inline auto vsprintf(basic_string_view<Char> fmt,
-                     typename vprintf_args<Char>::type args)
+inline auto vsprintf(
+    basic_string_view<Char> fmt,
+    basic_format_args<basic_printf_context<type_identity_t<Char>>> args)
     -> std::basic_string<Char> {
   auto buf = basic_memory_buffer<Char>();
   detail::vprintf(buf, fmt, args);
@@ -587,22 +597,26 @@ inline auto vsprintf(basic_string_view<Char> fmt,
 }
 
 /**
- * Formats `args` according to specifications in `fmt` and returns the result
- * as as string.
- *
- * **Example**:
- *
- *     std::string message = fmt::sprintf("The answer is %d", 42);
- */
-template <typename S, typename... T, typename Char = char_t<S>>
+  \rst
+  Formats arguments and returns the result as a string.
+
+  **Example**::
+
+    std::string message = fmt::sprintf("The answer is %d", 42);
+  \endrst
+*/
+template <typename S, typename... T,
+          typename Char = enable_if_t<detail::is_string<S>::value, char_t<S>>>
 inline auto sprintf(const S& fmt, const T&... args) -> std::basic_string<Char> {
   return vsprintf(detail::to_string_view(fmt),
                   fmt::make_format_args<basic_printf_context<Char>>(args...));
 }
 
 template <typename Char>
-inline auto vfprintf(std::FILE* f, basic_string_view<Char> fmt,
-                     typename vprintf_args<Char>::type args) -> int {
+inline auto vfprintf(
+    std::FILE* f, basic_string_view<Char> fmt,
+    basic_format_args<basic_printf_context<type_identity_t<Char>>> args)
+    -> int {
   auto buf = basic_memory_buffer<Char>();
   detail::vprintf(buf, fmt, args);
   size_t size = buf.size();
@@ -612,33 +626,36 @@ inline auto vfprintf(std::FILE* f, basic_string_view<Char> fmt,
 }
 
 /**
- * Formats `args` according to specifications in `fmt` and writes the output
- * to `f`.
- *
- * **Example**:
- *
- *     fmt::fprintf(stderr, "Don't %s!", "panic");
+  \rst
+  Prints formatted data to the file *f*.
+
+  **Example**::
+
+    fmt::fprintf(stderr, "Don't %s!", "panic");
+  \endrst
  */
 template <typename S, typename... T, typename Char = char_t<S>>
 inline auto fprintf(std::FILE* f, const S& fmt, const T&... args) -> int {
   return vfprintf(f, detail::to_string_view(fmt),
-                  make_printf_args<Char>(args...));
+                  fmt::make_format_args<basic_printf_context<Char>>(args...));
 }
 
 template <typename Char>
-FMT_DEPRECATED inline auto vprintf(basic_string_view<Char> fmt,
-                                   typename vprintf_args<Char>::type args)
+FMT_DEPRECATED inline auto vprintf(
+    basic_string_view<Char> fmt,
+    basic_format_args<basic_printf_context<type_identity_t<Char>>> args)
     -> int {
   return vfprintf(stdout, fmt, args);
 }
 
 /**
- * Formats `args` according to specifications in `fmt` and writes the output
- * to `stdout`.
- *
- * **Example**:
- *
- *   fmt::printf("Elapsed time: %.2f seconds", 1.23);
+  \rst
+  Prints formatted data to ``stdout``.
+
+  **Example**::
+
+    fmt::printf("Elapsed time: %.2f seconds", 1.23);
+  \endrst
  */
 template <typename... T>
 inline auto printf(string_view fmt, const T&... args) -> int {
@@ -647,7 +664,7 @@ inline auto printf(string_view fmt, const T&... args) -> int {
 template <typename... T>
 FMT_DEPRECATED inline auto printf(basic_string_view<wchar_t> fmt,
                                   const T&... args) -> int {
-  return vfprintf(stdout, fmt, make_printf_args<wchar_t>(args...));
+  return vfprintf(stdout, fmt, make_wprintf_args(args...));
 }
 
 FMT_END_EXPORT
diff --git a/src/fmt/ranges.h b/src/fmt/ranges.h
index 0d3dfbd8d3..a9cd60e594 100644
--- a/src/fmt/ranges.h
+++ b/src/fmt/ranges.h
@@ -8,31 +8,67 @@
 #ifndef FMT_RANGES_H_
 #define FMT_RANGES_H_
 
-#ifndef FMT_MODULE
-#  include <initializer_list>
-#  include <iterator>
-#  include <string>
-#  include <tuple>
-#  include <type_traits>
-#  include <utility>
-#endif
+#include <initializer_list>
+#include <tuple>
+#include <type_traits>
 
 #include "format.h"
 
 FMT_BEGIN_NAMESPACE
 
-FMT_EXPORT
-enum class range_format { disabled, map, set, sequence, string, debug_string };
-
 namespace detail {
 
+template <typename Range, typename OutputIt>
+auto copy(const Range& range, OutputIt out) -> OutputIt {
+  for (auto it = range.begin(), end = range.end(); it != end; ++it)
+    *out++ = *it;
+  return out;
+}
+
+template <typename OutputIt>
+auto copy(const char* str, OutputIt out) -> OutputIt {
+  while (*str) *out++ = *str++;
+  return out;
+}
+
+template <typename OutputIt> auto copy(char ch, OutputIt out) -> OutputIt {
+  *out++ = ch;
+  return out;
+}
+
+template <typename OutputIt> auto copy(wchar_t ch, OutputIt out) -> OutputIt {
+  *out++ = ch;
+  return out;
+}
+
+// Returns true if T has a std::string-like interface, like std::string_view.
+template <typename T> class is_std_string_like {
+  template <typename U>
+  static auto check(U* p)
+      -> decltype((void)p->find('a'), p->length(), (void)p->data(), int());
+  template <typename> static void check(...);
+
+ public:
+  static constexpr const bool value =
+      is_string<T>::value ||
+      std::is_convertible<T, std_string_view<char>>::value ||
+      !std::is_void<decltype(check<T>(nullptr))>::value;
+};
+
+template <typename Char>
+struct is_std_string_like<fmt::basic_string_view<Char>> : std::true_type {};
+
 template <typename T> class is_map {
   template <typename U> static auto check(U*) -> typename U::mapped_type;
   template <typename> static void check(...);
 
  public:
+#ifdef FMT_FORMAT_MAP_AS_LIST  // DEPRECATED!
+  static constexpr const bool value = false;
+#else
   static constexpr const bool value =
       !std::is_void<decltype(check<T>(nullptr))>::value;
+#endif
 };
 
 template <typename T> class is_set {
@@ -40,8 +76,12 @@ template <typename T> class is_set {
   template <typename> static void check(...);
 
  public:
+#ifdef FMT_FORMAT_SET_AS_LIST  // DEPRECATED!
+  static constexpr const bool value = false;
+#else
   static constexpr const bool value =
       !std::is_void<decltype(check<T>(nullptr))>::value && !is_map<T>::value;
+#endif
 };
 
 template <typename... Ts> struct conditional_helper {};
@@ -70,17 +110,17 @@ template <typename T, typename Enable = void>
 struct has_member_fn_begin_end_t : std::false_type {};
 
 template <typename T>
-struct has_member_fn_begin_end_t<T, void_t<decltype(*std::declval<T>().begin()),
+struct has_member_fn_begin_end_t<T, void_t<decltype(std::declval<T>().begin()),
                                            decltype(std::declval<T>().end())>>
     : std::true_type {};
 
-// Member function overloads.
+// Member function overload
 template <typename T>
 auto range_begin(T&& rng) FMT_DECLTYPE_RETURN(static_cast<T&&>(rng).begin());
 template <typename T>
 auto range_end(T&& rng) FMT_DECLTYPE_RETURN(static_cast<T&&>(rng).end());
 
-// ADL overloads. Only participate in overload resolution if member functions
+// ADL overload. Only participates in overload resolution if member functions
 // are not found.
 template <typename T>
 auto range_begin(T&& rng)
@@ -101,16 +141,16 @@ struct has_mutable_begin_end : std::false_type {};
 
 template <typename T>
 struct has_const_begin_end<
-    T, void_t<decltype(*detail::range_begin(
-                  std::declval<const remove_cvref_t<T>&>())),
-              decltype(detail::range_end(
-                  std::declval<const remove_cvref_t<T>&>()))>>
+    T,
+    void_t<
+        decltype(detail::range_begin(std::declval<const remove_cvref_t<T>&>())),
+        decltype(detail::range_end(std::declval<const remove_cvref_t<T>&>()))>>
     : std::true_type {};
 
 template <typename T>
 struct has_mutable_begin_end<
-    T, void_t<decltype(*detail::range_begin(std::declval<T&>())),
-              decltype(detail::range_end(std::declval<T&>())),
+    T, void_t<decltype(detail::range_begin(std::declval<T>())),
+              decltype(detail::range_end(std::declval<T>())),
               // the extra int here is because older versions of MSVC don't
               // SFINAE properly unless there are distinct types
               int>> : std::true_type {};
@@ -166,13 +206,12 @@ class is_tuple_formattable_ {
   static constexpr const bool value = false;
 };
 template <typename T, typename C> class is_tuple_formattable_<T, C, true> {
-  template <size_t... Is>
-  static auto all_true(index_sequence<Is...>,
-                       integer_sequence<bool, (Is >= 0)...>) -> std::true_type;
-  static auto all_true(...) -> std::false_type;
-
-  template <size_t... Is>
-  static auto check(index_sequence<Is...>) -> decltype(all_true(
+  template <std::size_t... Is>
+  static auto check2(index_sequence<Is...>,
+                     integer_sequence<bool, (Is == Is)...>) -> std::true_type;
+  static auto check2(...) -> std::false_type;
+  template <std::size_t... Is>
+  static auto check(index_sequence<Is...>) -> decltype(check2(
       index_sequence<Is...>{},
       integer_sequence<bool,
                        (is_formattable<typename std::tuple_element<Is, T>::type,
@@ -253,18 +292,6 @@ FMT_CONSTEXPR auto maybe_set_debug_format(Formatter& f, bool set)
 template <typename Formatter>
 FMT_CONSTEXPR void maybe_set_debug_format(Formatter&, ...) {}
 
-template <typename T>
-struct range_format_kind_
-    : std::integral_constant<range_format,
-                             std::is_same<uncvref_type<T>, T>::value
-                                 ? range_format::disabled
-                             : is_map<T>::value ? range_format::map
-                             : is_set<T>::value ? range_format::set
-                                                : range_format::sequence> {};
-
-template <range_format K>
-using range_format_constant = std::integral_constant<range_format, K>;
-
 // These are not generic lambdas for compatibility with C++11.
 template <typename ParseContext> struct parse_empty_specs {
   template <typename Formatter> FMT_CONSTEXPR void operator()(Formatter& f) {
@@ -278,7 +305,8 @@ template <typename FormatContext> struct format_tuple_element {
 
   template <typename T>
   void operator()(const formatter<T, char_type>& f, const T& v) {
-    if (i > 0) ctx.advance_to(detail::copy<char_type>(separator, ctx.out()));
+    if (i > 0)
+      ctx.advance_to(detail::copy_str<char_type>(separator, ctx.out()));
     ctx.advance_to(f.format(v, ctx));
     ++i;
   }
@@ -330,7 +358,8 @@ struct formatter<Tuple, Char,
   template <typename ParseContext>
   FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
     auto it = ctx.begin();
-    if (it != ctx.end() && *it != '}') report_error("invalid format specifier");
+    if (it != ctx.end() && *it != '}')
+      FMT_THROW(format_error("invalid format specifier"));
     detail::for_each(formatters_, detail::parse_empty_specs<ParseContext>{ctx});
     return it;
   }
@@ -338,17 +367,19 @@ struct formatter<Tuple, Char,
   template <typename FormatContext>
   auto format(const Tuple& value, FormatContext& ctx) const
       -> decltype(ctx.out()) {
-    ctx.advance_to(detail::copy<Char>(opening_bracket_, ctx.out()));
+    ctx.advance_to(detail::copy_str<Char>(opening_bracket_, ctx.out()));
     detail::for_each2(
         formatters_, value,
         detail::format_tuple_element<FormatContext>{0, ctx, separator_});
-    return detail::copy<Char>(closing_bracket_, ctx.out());
+    return detail::copy_str<Char>(closing_bracket_, ctx.out());
   }
 };
 
 template <typename T, typename Char> struct is_range {
   static constexpr const bool value =
-      detail::is_range_<T>::value && !detail::has_to_string_view<T>::value;
+      detail::is_range_<T>::value && !detail::is_std_string_like<T>::value &&
+      !std::is_convertible<T, std::basic_string<Char>>::value &&
+      !std::is_convertible<T, detail::std_string_view<Char>>::value;
 };
 
 namespace detail {
@@ -370,8 +401,8 @@ template <typename Context> struct range_mapper {
 
 template <typename Char, typename Element>
 using range_formatter_type =
-    formatter<remove_cvref_t<decltype(range_mapper<buffered_context<Char>>{}
-                                          .map(std::declval<Element>()))>,
+    formatter<remove_cvref_t<decltype(range_mapper<buffer_context<Char>>{}.map(
+                  std::declval<Element>()))>,
               Char>;
 
 template <typename R>
@@ -407,24 +438,6 @@ struct range_formatter<
       detail::string_literal<Char, '['>{};
   basic_string_view<Char> closing_bracket_ =
       detail::string_literal<Char, ']'>{};
-  bool is_debug = false;
-
-  template <typename Output, typename It, typename Sentinel, typename U = T,
-            FMT_ENABLE_IF(std::is_same<U, Char>::value)>
-  auto write_debug_string(Output& out, It it, Sentinel end) const -> Output {
-    auto buf = basic_memory_buffer<Char>();
-    for (; it != end; ++it) buf.push_back(*it);
-    auto specs = format_specs();
-    specs.type = presentation_type::debug;
-    return detail::write<Char>(
-        out, basic_string_view<Char>(buf.data(), buf.size()), specs);
-  }
-
-  template <typename Output, typename It, typename Sentinel, typename U = T,
-            FMT_ENABLE_IF(!std::is_same<U, Char>::value)>
-  auto write_debug_string(Output& out, It, Sentinel) const -> Output {
-    return out;
-  }
 
  public:
   FMT_CONSTEXPR range_formatter() {}
@@ -447,37 +460,17 @@ struct range_formatter<
   FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
     auto it = ctx.begin();
     auto end = ctx.end();
-    detail::maybe_set_debug_format(underlying_, true);
-    if (it == end) return underlying_.parse(ctx);
 
-    switch (detail::to_ascii(*it)) {
-    case 'n':
+    if (it != end && *it == 'n') {
       set_brackets({}, {});
       ++it;
-      break;
-    case '?':
-      is_debug = true;
-      set_brackets({}, {});
-      ++it;
-      if (it == end || *it != 's') report_error("invalid format specifier");
-      FMT_FALLTHROUGH;
-    case 's':
-      if (!std::is_same<T, Char>::value)
-        report_error("invalid format specifier");
-      if (!is_debug) {
-        set_brackets(detail::string_literal<Char, '"'>{},
-                     detail::string_literal<Char, '"'>{});
-        set_separator({});
-        detail::maybe_set_debug_format(underlying_, false);
-      }
-      ++it;
-      return it;
     }
 
     if (it != end && *it != '}') {
-      if (*it != ':') report_error("invalid format specifier");
-      detail::maybe_set_debug_format(underlying_, false);
+      if (*it != ':') FMT_THROW(format_error("invalid format specifier"));
       ++it;
+    } else {
+      detail::maybe_set_debug_format(underlying_, true);
     }
 
     ctx.advance_to(it);
@@ -486,27 +479,80 @@ struct range_formatter<
 
   template <typename R, typename FormatContext>
   auto format(R&& range, FormatContext& ctx) const -> decltype(ctx.out()) {
-    auto mapper = detail::range_mapper<buffered_context<Char>>();
+    detail::range_mapper<buffer_context<Char>> mapper;
     auto out = ctx.out();
+    out = detail::copy_str<Char>(opening_bracket_, out);
+    int i = 0;
     auto it = detail::range_begin(range);
     auto end = detail::range_end(range);
-    if (is_debug) return write_debug_string(out, std::move(it), end);
-
-    out = detail::copy<Char>(opening_bracket_, out);
-    int i = 0;
     for (; it != end; ++it) {
-      if (i > 0) out = detail::copy<Char>(separator_, out);
+      if (i > 0) out = detail::copy_str<Char>(separator_, out);
       ctx.advance_to(out);
-      auto&& item = *it;  // Need an lvalue
+      auto&& item = *it;
       out = underlying_.format(mapper.map(item), ctx);
       ++i;
     }
-    out = detail::copy<Char>(closing_bracket_, out);
+    out = detail::copy_str<Char>(closing_bracket_, out);
     return out;
   }
 };
 
-FMT_EXPORT
+enum class range_format { disabled, map, set, sequence, string, debug_string };
+
+namespace detail {
+template <typename T>
+struct range_format_kind_
+    : std::integral_constant<range_format,
+                             std::is_same<uncvref_type<T>, T>::value
+                                 ? range_format::disabled
+                             : is_map<T>::value ? range_format::map
+                             : is_set<T>::value ? range_format::set
+                                                : range_format::sequence> {};
+
+template <range_format K, typename R, typename Char, typename Enable = void>
+struct range_default_formatter;
+
+template <range_format K>
+using range_format_constant = std::integral_constant<range_format, K>;
+
+template <range_format K, typename R, typename Char>
+struct range_default_formatter<
+    K, R, Char,
+    enable_if_t<(K == range_format::sequence || K == range_format::map ||
+                 K == range_format::set)>> {
+  using range_type = detail::maybe_const_range<R>;
+  range_formatter<detail::uncvref_type<range_type>, Char> underlying_;
+
+  FMT_CONSTEXPR range_default_formatter() { init(range_format_constant<K>()); }
+
+  FMT_CONSTEXPR void init(range_format_constant<range_format::set>) {
+    underlying_.set_brackets(detail::string_literal<Char, '{'>{},
+                             detail::string_literal<Char, '}'>{});
+  }
+
+  FMT_CONSTEXPR void init(range_format_constant<range_format::map>) {
+    underlying_.set_brackets(detail::string_literal<Char, '{'>{},
+                             detail::string_literal<Char, '}'>{});
+    underlying_.underlying().set_brackets({}, {});
+    underlying_.underlying().set_separator(
+        detail::string_literal<Char, ':', ' '>{});
+  }
+
+  FMT_CONSTEXPR void init(range_format_constant<range_format::sequence>) {}
+
+  template <typename ParseContext>
+  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
+    return underlying_.parse(ctx);
+  }
+
+  template <typename FormatContext>
+  auto format(range_type& range, FormatContext& ctx) const
+      -> decltype(ctx.out()) {
+    return underlying_.format(range, ctx);
+  }
+};
+}  // namespace detail
+
 template <typename T, typename Char, typename Enable = void>
 struct range_format_kind
     : conditional_t<
@@ -516,140 +562,16 @@ struct range_format_kind
 template <typename R, typename Char>
 struct formatter<
     R, Char,
-    enable_if_t<conjunction<
-        bool_constant<
-            range_format_kind<R, Char>::value != range_format::disabled &&
-            range_format_kind<R, Char>::value != range_format::map &&
-            range_format_kind<R, Char>::value != range_format::string &&
-            range_format_kind<R, Char>::value != range_format::debug_string>
+    enable_if_t<conjunction<bool_constant<range_format_kind<R, Char>::value !=
+                                          range_format::disabled>
 // Workaround a bug in MSVC 2015 and earlier.
 #if !FMT_MSC_VERSION || FMT_MSC_VERSION >= 1910
-        ,
-        detail::is_formattable_delayed<R, Char>
+                            ,
+                            detail::is_formattable_delayed<R, Char>
 #endif
-        >::value>> {
- private:
-  using range_type = detail::maybe_const_range<R>;
-  range_formatter<detail::uncvref_type<range_type>, Char> range_formatter_;
-
- public:
-  using nonlocking = void;
-
-  FMT_CONSTEXPR formatter() {
-    if (detail::const_check(range_format_kind<R, Char>::value !=
-                            range_format::set))
-      return;
-    range_formatter_.set_brackets(detail::string_literal<Char, '{'>{},
-                                  detail::string_literal<Char, '}'>{});
-  }
-
-  template <typename ParseContext>
-  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
-    return range_formatter_.parse(ctx);
-  }
-
-  template <typename FormatContext>
-  auto format(range_type& range, FormatContext& ctx) const
-      -> decltype(ctx.out()) {
-    return range_formatter_.format(range, ctx);
-  }
-};
-
-// A map formatter.
-template <typename R, typename Char>
-struct formatter<
-    R, Char,
-    enable_if_t<range_format_kind<R, Char>::value == range_format::map>> {
- private:
-  using map_type = detail::maybe_const_range<R>;
-  using element_type = detail::uncvref_type<map_type>;
-
-  decltype(detail::tuple::get_formatters<element_type, Char>(
-      detail::tuple_index_sequence<element_type>())) formatters_;
-  bool no_delimiters_ = false;
-
- public:
-  FMT_CONSTEXPR formatter() {}
-
-  template <typename ParseContext>
-  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
-    auto it = ctx.begin();
-    auto end = ctx.end();
-    if (it != end) {
-      if (detail::to_ascii(*it) == 'n') {
-        no_delimiters_ = true;
-        ++it;
-      }
-      if (it != end && *it != '}') {
-        if (*it != ':') report_error("invalid format specifier");
-        ++it;
-      }
-      ctx.advance_to(it);
-    }
-    detail::for_each(formatters_, detail::parse_empty_specs<ParseContext>{ctx});
-    return it;
-  }
-
-  template <typename FormatContext>
-  auto format(map_type& map, FormatContext& ctx) const -> decltype(ctx.out()) {
-    auto out = ctx.out();
-    basic_string_view<Char> open = detail::string_literal<Char, '{'>{};
-    if (!no_delimiters_) out = detail::copy<Char>(open, out);
-    int i = 0;
-    auto mapper = detail::range_mapper<buffered_context<Char>>();
-    basic_string_view<Char> sep = detail::string_literal<Char, ',', ' '>{};
-    for (auto&& value : map) {
-      if (i > 0) out = detail::copy<Char>(sep, out);
-      ctx.advance_to(out);
-      detail::for_each2(formatters_, mapper.map(value),
-                        detail::format_tuple_element<FormatContext>{
-                            0, ctx, detail::string_literal<Char, ':', ' '>{}});
-      ++i;
-    }
-    basic_string_view<Char> close = detail::string_literal<Char, '}'>{};
-    if (!no_delimiters_) out = detail::copy<Char>(close, out);
-    return out;
-  }
-};
-
-// A (debug_)string formatter.
-template <typename R, typename Char>
-struct formatter<
-    R, Char,
-    enable_if_t<range_format_kind<R, Char>::value == range_format::string ||
-                range_format_kind<R, Char>::value ==
-                    range_format::debug_string>> {
- private:
-  using range_type = detail::maybe_const_range<R>;
-  using string_type =
-      conditional_t<std::is_constructible<
-                        detail::std_string_view<Char>,
-                        decltype(detail::range_begin(std::declval<R>())),
-                        decltype(detail::range_end(std::declval<R>()))>::value,
-                    detail::std_string_view<Char>, std::basic_string<Char>>;
-
-  formatter<string_type, Char> underlying_;
-
- public:
-  template <typename ParseContext>
-  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
-    return underlying_.parse(ctx);
-  }
-
-  template <typename FormatContext>
-  auto format(range_type& range, FormatContext& ctx) const
-      -> decltype(ctx.out()) {
-    auto out = ctx.out();
-    if (detail::const_check(range_format_kind<R, Char>::value ==
-                            range_format::debug_string))
-      *out++ = '"';
-    out = underlying_.format(
-        string_type{detail::range_begin(range), detail::range_end(range)}, ctx);
-    if (detail::const_check(range_format_kind<R, Char>::value ==
-                            range_format::debug_string))
-      *out++ = '"';
-    return out;
-  }
+                            >::value>>
+    : detail::range_default_formatter<range_format_kind<R, Char>::value, R,
+                                      Char> {
 };
 
 template <typename It, typename Sentinel, typename Char = char>
@@ -659,7 +581,7 @@ struct join_view : detail::view {
   basic_string_view<Char> sep;
 
   join_view(It b, Sentinel e, basic_string_view<Char> s)
-      : begin(std::move(b)), end(e), sep(s) {}
+      : begin(b), end(e), sep(s) {}
 };
 
 template <typename It, typename Sentinel, typename Char>
@@ -673,62 +595,60 @@ struct formatter<join_view<It, Sentinel, Char>, Char> {
 #endif
   formatter<remove_cvref_t<value_type>, Char> value_formatter_;
 
-  using view_ref = conditional_t<std::is_copy_constructible<It>::value,
-                                 const join_view<It, Sentinel, Char>&,
-                                 join_view<It, Sentinel, Char>&&>;
-
  public:
-  using nonlocking = void;
-
   template <typename ParseContext>
   FMT_CONSTEXPR auto parse(ParseContext& ctx) -> const Char* {
     return value_formatter_.parse(ctx);
   }
 
   template <typename FormatContext>
-  auto format(view_ref& value, FormatContext& ctx) const
-      -> decltype(ctx.out()) {
-    auto it = std::forward<view_ref>(value).begin;
+  auto format(const join_view<It, Sentinel, Char>& value,
+              FormatContext& ctx) const -> decltype(ctx.out()) {
+    auto it = value.begin;
     auto out = ctx.out();
-    if (it == value.end) return out;
-    out = value_formatter_.format(*it, ctx);
-    ++it;
-    while (it != value.end) {
-      out = detail::copy<Char>(value.sep.begin(), value.sep.end(), out);
-      ctx.advance_to(out);
+    if (it != value.end) {
       out = value_formatter_.format(*it, ctx);
       ++it;
+      while (it != value.end) {
+        out = detail::copy_str<Char>(value.sep.begin(), value.sep.end(), out);
+        ctx.advance_to(out);
+        out = value_formatter_.format(*it, ctx);
+        ++it;
+      }
     }
     return out;
   }
 };
 
-/// Returns a view that formats the iterator range `[begin, end)` with elements
-/// separated by `sep`.
+/**
+  Returns a view that formats the iterator range `[begin, end)` with elements
+  separated by `sep`.
+ */
 template <typename It, typename Sentinel>
 auto join(It begin, Sentinel end, string_view sep) -> join_view<It, Sentinel> {
-  return {std::move(begin), end, sep};
+  return {begin, end, sep};
 }
 
 /**
- * Returns a view that formats `range` with elements separated by `sep`.
- *
- * **Example**:
- *
- *     auto v = std::vector<int>{1, 2, 3};
- *     fmt::print("{}", fmt::join(v, ", "));
- *     // Output: 1, 2, 3
- *
- * `fmt::join` applies passed format specifiers to the range elements:
- *
- *     fmt::print("{:02}", fmt::join(v, ", "));
- *     // Output: 01, 02, 03
+  \rst
+  Returns a view that formats `range` with elements separated by `sep`.
+
+  **Example**::
+
+    std::vector<int> v = {1, 2, 3};
+    fmt::print("{}", fmt::join(v, ", "));
+    // Output: "1, 2, 3"
+
+  ``fmt::join`` applies passed format specifiers to the range elements::
+
+    fmt::print("{:02}", fmt::join(v, ", "));
+    // Output: "01, 02, 03"
+  \endrst
  */
 template <typename Range>
-auto join(Range&& r, string_view sep)
-    -> join_view<decltype(detail::range_begin(r)),
-                 decltype(detail::range_end(r))> {
-  return {detail::range_begin(r), detail::range_end(r), sep};
+auto join(Range&& range, string_view sep)
+    -> join_view<detail::iterator_t<Range>, detail::sentinel_t<Range>> {
+  return join(std::begin(range), std::end(range), sep);
 }
 
 template <typename Char, typename... T> struct tuple_join_view : detail::view {
@@ -780,7 +700,7 @@ struct formatter<tuple_join_view<Char, T...>, Char> {
     if (N > 1) {
       auto end1 = do_parse(ctx, std::integral_constant<size_t, N - 1>());
       if (end != end1)
-        report_error("incompatible format specs for tuple elements");
+        FMT_THROW(format_error("incompatible format specs for tuple elements"));
     }
 #endif
     return end;
@@ -799,10 +719,12 @@ struct formatter<tuple_join_view<Char, T...>, Char> {
       typename FormatContext::iterator {
     auto out = std::get<sizeof...(T) - N>(formatters_)
                    .format(std::get<sizeof...(T) - N>(value.tuple), ctx);
-    if (N <= 1) return out;
-    out = detail::copy<Char>(value.sep, out);
-    ctx.advance_to(out);
-    return do_format(value, ctx, std::integral_constant<size_t, N - 1>());
+    if (N > 1) {
+      out = std::copy(value.sep.begin(), value.sep.end(), out);
+      ctx.advance_to(out);
+      return do_format(value, ctx, std::integral_constant<size_t, N - 1>());
+    }
+    return out;
   }
 };
 
@@ -847,13 +769,15 @@ struct formatter<
 FMT_BEGIN_EXPORT
 
 /**
- * Returns an object that formats `std::tuple` with elements separated by `sep`.
- *
- * **Example**:
- *
- *     auto t = std::tuple<int, char>{1, 'a'};
- *     fmt::print("{}", fmt::join(t, ", "));
- *     // Output: 1, a
+  \rst
+  Returns an object that formats `tuple` with elements separated by `sep`.
+
+  **Example**::
+
+    std::tuple<int, char> t = {1, 'a'};
+    fmt::print("{}", fmt::join(t, ", "));
+    // Output: "1, a"
+  \endrst
  */
 template <typename... T>
 FMT_CONSTEXPR auto join(const std::tuple<T...>& tuple, string_view sep)
@@ -862,13 +786,15 @@ FMT_CONSTEXPR auto join(const std::tuple<T...>& tuple, string_view sep)
 }
 
 /**
- * Returns an object that formats `std::initializer_list` with elements
- * separated by `sep`.
- *
- * **Example**:
- *
- *     fmt::print("{}", fmt::join({1, 2, 3}, ", "));
- *     // Output: "1, 2, 3"
+  \rst
+  Returns an object that formats `initializer_list` with elements separated by
+  `sep`.
+
+  **Example**::
+
+    fmt::print("{}", fmt::join({1, 2, 3}, ", "));
+    // Output: "1, 2, 3"
+  \endrst
  */
 template <typename T>
 auto join(std::initializer_list<T> list, string_view sep)
diff --git a/src/fmt/std.h b/src/fmt/std.h
index fb43940bc0..7cff115920 100644
--- a/src/fmt/std.h
+++ b/src/fmt/std.h
@@ -8,47 +8,39 @@
 #ifndef FMT_STD_H_
 #define FMT_STD_H_
 
+#include <atomic>
+#include <bitset>
+#include <cstdlib>
+#include <exception>
+#include <memory>
+#include <thread>
+#include <type_traits>
+#include <typeinfo>
+#include <utility>
+#include <vector>
+
 #include "format.h"
 #include "ostream.h"
 
-#ifndef FMT_MODULE
-#  include <atomic>
-#  include <bitset>
-#  include <complex>
-#  include <cstdlib>
-#  include <exception>
-#  include <memory>
-#  include <thread>
-#  include <type_traits>
-#  include <typeinfo>
-#  include <utility>
-#  include <vector>
-
-// Check FMT_CPLUSPLUS to suppress a bogus warning in MSVC.
-#  if FMT_CPLUSPLUS >= 201703L
-#    if FMT_HAS_INCLUDE(<filesystem>)
-#      include <filesystem>
-#    endif
-#    if FMT_HAS_INCLUDE(<variant>)
-#      include <variant>
-#    endif
-#    if FMT_HAS_INCLUDE(<optional>)
-#      include <optional>
-#    endif
-#  endif
-// Use > instead of >= in the version check because <source_location> may be
-// available after C++17 but before C++20 is marked as implemented.
-#  if FMT_CPLUSPLUS > 201703L && FMT_HAS_INCLUDE(<source_location>)
-#    include <source_location>
-#  endif
-#  if FMT_CPLUSPLUS > 202002L && FMT_HAS_INCLUDE(<expected>)
-#    include <expected>
-#  endif
-#endif  // FMT_MODULE
-
 #if FMT_HAS_INCLUDE(<version>)
 #  include <version>
 #endif
+// Checking FMT_CPLUSPLUS for warning suppression in MSVC.
+#if FMT_CPLUSPLUS >= 201703L
+#  if FMT_HAS_INCLUDE(<filesystem>)
+#    include <filesystem>
+#  endif
+#  if FMT_HAS_INCLUDE(<variant>)
+#    include <variant>
+#  endif
+#  if FMT_HAS_INCLUDE(<optional>)
+#    include <optional>
+#  endif
+#endif
+
+#if FMT_CPLUSPLUS > 201703L && FMT_HAS_INCLUDE(<source_location>)
+#  include <source_location>
+#endif
 
 // GCC 4 does not support FMT_HAS_INCLUDE.
 #if FMT_HAS_INCLUDE(<cxxabi.h>) || defined(__GLIBCXX__)
@@ -60,6 +52,17 @@
 #  endif
 #endif
 
+// Check if typeid is available.
+#ifndef FMT_USE_TYPEID
+// __RTTI is for EDG compilers. In MSVC typeid is available without RTTI.
+#  if defined(__GXX_RTTI) || FMT_HAS_FEATURE(cxx_rtti) || FMT_MSC_VERSION || \
+      defined(__INTEL_RTTI__) || defined(__RTTI)
+#    define FMT_USE_TYPEID 1
+#  else
+#    define FMT_USE_TYPEID 0
+#  endif
+#endif
+
 // For older Xcode versions, __cpp_lib_xxx flags are inaccurately defined.
 #ifndef FMT_CPP_LIB_FILESYSTEM
 #  ifdef __cpp_lib_filesystem
@@ -114,7 +117,7 @@ void write_escaped_path(basic_memory_buffer<Char>& quoted,
 FMT_EXPORT
 template <typename Char> struct formatter<std::filesystem::path, Char> {
  private:
-  format_specs specs_;
+  format_specs<Char> specs_;
   detail::arg_ref<Char> width_ref_;
   bool debug_ = false;
   char path_type_ = 0;
@@ -134,16 +137,18 @@ template <typename Char> struct formatter<std::filesystem::path, Char> {
       debug_ = true;
       ++it;
     }
-    if (it != end && (*it == 'g')) path_type_ = detail::to_ascii(*it++);
+    if (it != end && (*it == 'g')) path_type_ = *it++;
     return it;
   }
 
   template <typename FormatContext>
   auto format(const std::filesystem::path& p, FormatContext& ctx) const {
     auto specs = specs_;
-    auto path_string =
-        !path_type_ ? p.native()
-                    : p.generic_string<std::filesystem::path::value_type>();
+#  ifdef _WIN32
+    auto path_string = !path_type_ ? p.native() : p.generic_wstring();
+#  else
+    auto path_string = !path_type_ ? p.native() : p.generic_string();
+#  endif
 
     detail::handle_dynamic_spec<detail::width_checker>(specs.width, width_ref_,
                                                        ctx);
@@ -158,22 +163,6 @@ template <typename Char> struct formatter<std::filesystem::path, Char> {
                          specs);
   }
 };
-
-class path : public std::filesystem::path {
- public:
-  auto display_string() const -> std::string {
-    const std::filesystem::path& base = *this;
-    return fmt::format(FMT_STRING("{}"), base);
-  }
-  auto system_string() const -> std::string { return string(); }
-
-  auto generic_display_string() const -> std::string {
-    const std::filesystem::path& base = *this;
-    return fmt::format(FMT_STRING("{:g}"), base);
-  }
-  auto generic_system_string() const -> std::string { return generic_string(); }
-};
-
 FMT_END_NAMESPACE
 #endif  // FMT_CPP_LIB_FILESYSTEM
 
@@ -253,56 +242,6 @@ struct formatter<std::optional<T>, Char,
 FMT_END_NAMESPACE
 #endif  // __cpp_lib_optional
 
-#if defined(__cpp_lib_expected) || FMT_CPP_LIB_VARIANT
-
-FMT_BEGIN_NAMESPACE
-namespace detail {
-
-template <typename Char, typename OutputIt, typename T>
-auto write_escaped_alternative(OutputIt out, const T& v) -> OutputIt {
-  if constexpr (has_to_string_view<T>::value)
-    return write_escaped_string<Char>(out, detail::to_string_view(v));
-  if constexpr (std::is_same_v<T, Char>) return write_escaped_char(out, v);
-  return write<Char>(out, v);
-}
-
-}  // namespace detail
-
-FMT_END_NAMESPACE
-#endif
-
-#ifdef __cpp_lib_expected
-FMT_BEGIN_NAMESPACE
-
-FMT_EXPORT
-template <typename T, typename E, typename Char>
-struct formatter<std::expected<T, E>, Char,
-                 std::enable_if_t<is_formattable<T, Char>::value &&
-                                  is_formattable<E, Char>::value>> {
-  template <typename ParseContext>
-  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
-    return ctx.begin();
-  }
-
-  template <typename FormatContext>
-  auto format(const std::expected<T, E>& value, FormatContext& ctx) const
-      -> decltype(ctx.out()) {
-    auto out = ctx.out();
-
-    if (value.has_value()) {
-      out = detail::write<Char>(out, "expected(");
-      out = detail::write_escaped_alternative<Char>(out, *value);
-    } else {
-      out = detail::write<Char>(out, "unexpected(");
-      out = detail::write_escaped_alternative<Char>(out, value.error());
-    }
-    *out++ = ')';
-    return out;
-  }
-};
-FMT_END_NAMESPACE
-#endif  // __cpp_lib_expected
-
 #ifdef __cpp_lib_source_location
 FMT_BEGIN_NAMESPACE
 FMT_EXPORT
@@ -352,6 +291,16 @@ template <typename T, typename C> class is_variant_formattable_ {
       decltype(check(variant_index_sequence<T>{}))::value;
 };
 
+template <typename Char, typename OutputIt, typename T>
+auto write_variant_alternative(OutputIt out, const T& v) -> OutputIt {
+  if constexpr (is_string<T>::value)
+    return write_escaped_string<Char>(out, detail::to_string_view(v));
+  else if constexpr (std::is_same_v<T, Char>)
+    return write_escaped_char(out, v);
+  else
+    return write<Char>(out, v);
+}
+
 }  // namespace detail
 
 template <typename T> struct is_variant_like {
@@ -397,7 +346,7 @@ struct formatter<
     FMT_TRY {
       std::visit(
           [&](const auto& v) {
-            out = detail::write_escaped_alternative<Char>(out, v);
+            out = detail::write_variant_alternative<Char>(out, v);
           },
           value);
     }
@@ -423,102 +372,13 @@ template <typename Char> struct formatter<std::error_code, Char> {
   FMT_CONSTEXPR auto format(const std::error_code& ec, FormatContext& ctx) const
       -> decltype(ctx.out()) {
     auto out = ctx.out();
-    out = detail::write_bytes<Char>(out, ec.category().name(), format_specs());
+    out = detail::write_bytes(out, ec.category().name(), format_specs<Char>());
     out = detail::write<Char>(out, Char(':'));
     out = detail::write<Char>(out, ec.value());
     return out;
   }
 };
 
-#if FMT_USE_RTTI
-namespace detail {
-
-template <typename Char, typename OutputIt>
-auto write_demangled_name(OutputIt out, const std::type_info& ti) -> OutputIt {
-#  ifdef FMT_HAS_ABI_CXA_DEMANGLE
-  int status = 0;
-  std::size_t size = 0;
-  std::unique_ptr<char, void (*)(void*)> demangled_name_ptr(
-      abi::__cxa_demangle(ti.name(), nullptr, &size, &status), &std::free);
-
-  string_view demangled_name_view;
-  if (demangled_name_ptr) {
-    demangled_name_view = demangled_name_ptr.get();
-
-    // Normalization of stdlib inline namespace names.
-    // libc++ inline namespaces.
-    //  std::__1::*       -> std::*
-    //  std::__1::__fs::* -> std::*
-    // libstdc++ inline namespaces.
-    //  std::__cxx11::*             -> std::*
-    //  std::filesystem::__cxx11::* -> std::filesystem::*
-    if (demangled_name_view.starts_with("std::")) {
-      char* begin = demangled_name_ptr.get();
-      char* to = begin + 5;  // std::
-      for (char *from = to, *end = begin + demangled_name_view.size();
-           from < end;) {
-        // This is safe, because demangled_name is NUL-terminated.
-        if (from[0] == '_' && from[1] == '_') {
-          char* next = from + 1;
-          while (next < end && *next != ':') next++;
-          if (next[0] == ':' && next[1] == ':') {
-            from = next + 2;
-            continue;
-          }
-        }
-        *to++ = *from++;
-      }
-      demangled_name_view = {begin, detail::to_unsigned(to - begin)};
-    }
-  } else {
-    demangled_name_view = string_view(ti.name());
-  }
-  return detail::write_bytes<Char>(out, demangled_name_view);
-#  elif FMT_MSC_VERSION
-  const string_view demangled_name(ti.name());
-  for (std::size_t i = 0; i < demangled_name.size(); ++i) {
-    auto sub = demangled_name;
-    sub.remove_prefix(i);
-    if (sub.starts_with("enum ")) {
-      i += 4;
-      continue;
-    }
-    if (sub.starts_with("class ") || sub.starts_with("union ")) {
-      i += 5;
-      continue;
-    }
-    if (sub.starts_with("struct ")) {
-      i += 6;
-      continue;
-    }
-    if (*sub.begin() != ' ') *out++ = *sub.begin();
-  }
-  return out;
-#  else
-  return detail::write_bytes<Char>(out, string_view(ti.name()));
-#  endif
-}
-
-}  // namespace detail
-
-FMT_EXPORT
-template <typename Char>
-struct formatter<std::type_info, Char  // DEPRECATED! Mixing code unit types.
-                 > {
- public:
-  FMT_CONSTEXPR auto parse(basic_format_parse_context<Char>& ctx)
-      -> decltype(ctx.begin()) {
-    return ctx.begin();
-  }
-
-  template <typename Context>
-  auto format(const std::type_info& ti, Context& ctx) const
-      -> decltype(ctx.out()) {
-    return detail::write_demangled_name<Char>(ctx.out(), ti);
-  }
-};
-#endif
-
 FMT_EXPORT
 template <typename T, typename Char>
 struct formatter<
@@ -535,23 +395,74 @@ struct formatter<
     if (it == end || *it == '}') return it;
     if (*it == 't') {
       ++it;
-      with_typename_ = FMT_USE_RTTI != 0;
+      with_typename_ = FMT_USE_TYPEID != 0;
     }
     return it;
   }
 
-  template <typename Context>
-  auto format(const std::exception& ex, Context& ctx) const
-      -> decltype(ctx.out()) {
+  template <typename OutputIt>
+  auto format(const std::exception& ex,
+              basic_format_context<OutputIt, Char>& ctx) const -> OutputIt {
+    format_specs<Char> spec;
     auto out = ctx.out();
-#if FMT_USE_RTTI
-    if (with_typename_) {
-      out = detail::write_demangled_name<Char>(out, typeid(ex));
-      *out++ = ':';
-      *out++ = ' ';
+    if (!with_typename_)
+      return detail::write_bytes(out, string_view(ex.what()), spec);
+
+#if FMT_USE_TYPEID
+    const std::type_info& ti = typeid(ex);
+#  ifdef FMT_HAS_ABI_CXA_DEMANGLE
+    int status = 0;
+    std::size_t size = 0;
+    std::unique_ptr<char, void (*)(void*)> demangled_name_ptr(
+        abi::__cxa_demangle(ti.name(), nullptr, &size, &status), &std::free);
+
+    string_view demangled_name_view;
+    if (demangled_name_ptr) {
+      demangled_name_view = demangled_name_ptr.get();
+
+      // Normalization of stdlib inline namespace names.
+      // libc++ inline namespaces.
+      //  std::__1::*       -> std::*
+      //  std::__1::__fs::* -> std::*
+      // libstdc++ inline namespaces.
+      //  std::__cxx11::*             -> std::*
+      //  std::filesystem::__cxx11::* -> std::filesystem::*
+      if (demangled_name_view.starts_with("std::")) {
+        char* begin = demangled_name_ptr.get();
+        char* to = begin + 5;  // std::
+        for (char *from = to, *end = begin + demangled_name_view.size();
+             from < end;) {
+          // This is safe, because demangled_name is NUL-terminated.
+          if (from[0] == '_' && from[1] == '_') {
+            char* next = from + 1;
+            while (next < end && *next != ':') next++;
+            if (next[0] == ':' && next[1] == ':') {
+              from = next + 2;
+              continue;
+            }
+          }
+          *to++ = *from++;
+        }
+        demangled_name_view = {begin, detail::to_unsigned(to - begin)};
+      }
+    } else {
+      demangled_name_view = string_view(ti.name());
     }
+    out = detail::write_bytes(out, demangled_name_view, spec);
+#  elif FMT_MSC_VERSION
+    string_view demangled_name_view(ti.name());
+    if (demangled_name_view.starts_with("class "))
+      demangled_name_view.remove_prefix(6);
+    else if (demangled_name_view.starts_with("struct "))
+      demangled_name_view.remove_prefix(7);
+    out = detail::write_bytes(out, demangled_name_view, spec);
+#  else
+    out = detail::write_bytes(out, string_view(ti.name()), spec);
+#  endif
+    *out++ = ':';
+    *out++ = ' ';
+    return detail::write_bytes(out, string_view(ex.what()), spec);
 #endif
-    return detail::write_bytes<Char>(out, string_view(ex.what()));
   }
 };
 
@@ -598,14 +509,6 @@ struct formatter<BitRef, Char,
   }
 };
 
-template <typename T, typename Deleter>
-auto ptr(const std::unique_ptr<T, Deleter>& p) -> const void* {
-  return p.get();
-}
-template <typename T> auto ptr(const std::shared_ptr<T>& p) -> const void* {
-  return p.get();
-}
-
 FMT_EXPORT
 template <typename T, typename Char>
 struct formatter<std::atomic<T>, Char,
@@ -630,70 +533,5 @@ struct formatter<std::atomic_flag, Char> : formatter<bool, Char> {
 };
 #endif  // __cpp_lib_atomic_flag_test
 
-FMT_EXPORT
-template <typename T, typename Char> struct formatter<std::complex<T>, Char> {
- private:
-  detail::dynamic_format_specs<Char> specs_;
-
-  template <typename FormatContext, typename OutputIt>
-  FMT_CONSTEXPR auto do_format(const std::complex<T>& c,
-                               detail::dynamic_format_specs<Char>& specs,
-                               FormatContext& ctx, OutputIt out) const
-      -> OutputIt {
-    if (c.real() != 0) {
-      *out++ = Char('(');
-      out = detail::write<Char>(out, c.real(), specs, ctx.locale());
-      specs.sign = sign::plus;
-      out = detail::write<Char>(out, c.imag(), specs, ctx.locale());
-      if (!detail::isfinite(c.imag())) *out++ = Char(' ');
-      *out++ = Char('i');
-      *out++ = Char(')');
-      return out;
-    }
-    out = detail::write<Char>(out, c.imag(), specs, ctx.locale());
-    if (!detail::isfinite(c.imag())) *out++ = Char(' ');
-    *out++ = Char('i');
-    return out;
-  }
-
- public:
-  FMT_CONSTEXPR auto parse(basic_format_parse_context<Char>& ctx)
-      -> decltype(ctx.begin()) {
-    if (ctx.begin() == ctx.end() || *ctx.begin() == '}') return ctx.begin();
-    return parse_format_specs(ctx.begin(), ctx.end(), specs_, ctx,
-                              detail::type_constant<T, Char>::value);
-  }
-
-  template <typename FormatContext>
-  auto format(const std::complex<T>& c, FormatContext& ctx) const
-      -> decltype(ctx.out()) {
-    auto specs = specs_;
-    if (specs.width_ref.kind != detail::arg_id_kind::none ||
-        specs.precision_ref.kind != detail::arg_id_kind::none) {
-      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);
-    }
-
-    if (specs.width == 0) return do_format(c, specs, ctx, ctx.out());
-    auto buf = basic_memory_buffer<Char>();
-
-    auto outer_specs = format_specs();
-    outer_specs.width = specs.width;
-    outer_specs.fill = specs.fill;
-    outer_specs.align = specs.align;
-
-    specs.width = 0;
-    specs.fill = {};
-    specs.align = align::none;
-
-    do_format(c, specs, ctx, basic_appender<Char>(buf));
-    return detail::write<Char>(ctx.out(),
-                               basic_string_view<Char>(buf.data(), buf.size()),
-                               outer_specs);
-  }
-};
-
 FMT_END_NAMESPACE
 #endif  // FMT_STD_H_
diff --git a/src/fmt/xchar.h b/src/fmt/xchar.h
index b1f39ed222..1e791bb07b 100644
--- a/src/fmt/xchar.h
+++ b/src/fmt/xchar.h
@@ -8,15 +8,13 @@
 #ifndef FMT_XCHAR_H_
 #define FMT_XCHAR_H_
 
-#include "color.h"
+#include <cwchar>
+
 #include "format.h"
 #include "ranges.h"
 
-#ifndef FMT_MODULE
-#  include <cwchar>
-#  if !defined(FMT_STATIC_THOUSANDS_SEPARATOR)
-#    include <locale>
-#  endif
+#ifndef FMT_STATIC_THOUSANDS_SEPARATOR
+#  include <locale>
 #endif
 
 FMT_BEGIN_NAMESPACE
@@ -25,24 +23,9 @@ namespace detail {
 template <typename T>
 using is_exotic_char = bool_constant<!std::is_same<T, char>::value>;
 
-template <typename S, typename = void> struct format_string_char {};
-
-template <typename S>
-struct format_string_char<
-    S, void_t<decltype(sizeof(detail::to_string_view(std::declval<S>())))>> {
-  using type = char_t<S>;
-};
-
-template <typename S>
-struct format_string_char<S, enable_if_t<is_compile_string<S>::value>> {
-  using type = typename S::char_type;
-};
-
-template <typename S>
-using format_string_char_t = typename format_string_char<S>::type;
-
-inline auto write_loc(basic_appender<wchar_t> out, loc_value value,
-                      const format_specs& specs, locale_ref loc) -> bool {
+inline auto write_loc(back_insert_iterator<detail::buffer<wchar_t>> out,
+                      loc_value value, const format_specs<wchar_t>& specs,
+                      locale_ref loc) -> bool {
 #ifndef FMT_STATIC_THOUSANDS_SEPARATOR
   auto& numpunct =
       std::use_facet<std::numpunct<wchar_t>>(loc.get<std::locale>());
@@ -59,7 +42,7 @@ FMT_BEGIN_EXPORT
 
 using wstring_view = basic_string_view<wchar_t>;
 using wformat_parse_context = basic_format_parse_context<wchar_t>;
-using wformat_context = buffered_context<wchar_t>;
+using wformat_context = buffer_context<wchar_t>;
 using wformat_args = basic_format_args<wformat_context>;
 using wmemory_buffer = basic_memory_buffer<wchar_t>;
 
@@ -76,18 +59,14 @@ inline auto runtime(wstring_view s) -> runtime_format_string<wchar_t> {
 #endif
 
 template <> struct is_char<wchar_t> : 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 {};
 
-#ifdef __cpp_char8_t
-template <>
-struct is_char<char8_t> : bool_constant<detail::is_utf8_enabled()> {};
-#endif
-
 template <typename... T>
-constexpr auto make_wformat_args(T&... args)
-    -> decltype(fmt::make_format_args<wformat_context>(args...)) {
-  return fmt::make_format_args<wformat_context>(args...);
+constexpr auto make_wformat_args(const T&... args)
+    -> format_arg_store<wformat_context, T...> {
+  return {args...};
 }
 
 inline namespace literals {
@@ -126,7 +105,7 @@ auto join(const std::tuple<T...>& tuple, basic_string_view<wchar_t> sep)
 
 template <typename Char, FMT_ENABLE_IF(!std::is_same<Char, char>::value)>
 auto vformat(basic_string_view<Char> format_str,
-             typename detail::vformat_args<Char>::type args)
+             basic_format_args<buffer_context<type_identity_t<Char>>> args)
     -> std::basic_string<Char> {
   auto buf = basic_memory_buffer<Char>();
   detail::vformat_to(buf, format_str, args);
@@ -138,74 +117,63 @@ auto format(wformat_string<T...> fmt, T&&... args) -> std::wstring {
   return vformat(fmt::wstring_view(fmt), fmt::make_wformat_args(args...));
 }
 
-template <typename OutputIt, typename... T>
-auto format_to(OutputIt out, wformat_string<T...> fmt, T&&... args)
-    -> OutputIt {
-  return vformat_to(out, fmt::wstring_view(fmt),
-                    fmt::make_wformat_args(args...));
-}
-
 // Pass char_t as a default template parameter instead of using
 // std::basic_string<char_t<S>> to reduce the symbol size.
-template <typename S, typename... T,
-          typename Char = detail::format_string_char_t<S>,
+template <typename S, typename... T, typename Char = char_t<S>,
           FMT_ENABLE_IF(!std::is_same<Char, char>::value &&
                         !std::is_same<Char, wchar_t>::value)>
 auto format(const S& format_str, T&&... args) -> std::basic_string<Char> {
   return vformat(detail::to_string_view(format_str),
-                 fmt::make_format_args<buffered_context<Char>>(args...));
+                 fmt::make_format_args<buffer_context<Char>>(args...));
 }
 
-template <typename Locale, typename S,
-          typename Char = detail::format_string_char_t<S>,
+template <typename Locale, typename S, typename Char = char_t<S>,
           FMT_ENABLE_IF(detail::is_locale<Locale>::value&&
                             detail::is_exotic_char<Char>::value)>
-inline auto vformat(const Locale& loc, const S& format_str,
-                    typename detail::vformat_args<Char>::type args)
+inline auto vformat(
+    const Locale& loc, const S& format_str,
+    basic_format_args<buffer_context<type_identity_t<Char>>> args)
     -> std::basic_string<Char> {
   return detail::vformat(loc, detail::to_string_view(format_str), args);
 }
 
-template <typename Locale, typename S, typename... T,
-          typename Char = detail::format_string_char_t<S>,
+template <typename Locale, typename S, typename... T, typename Char = char_t<S>,
           FMT_ENABLE_IF(detail::is_locale<Locale>::value&&
                             detail::is_exotic_char<Char>::value)>
 inline auto format(const Locale& loc, const S& format_str, T&&... args)
     -> std::basic_string<Char> {
-  return detail::vformat(
-      loc, detail::to_string_view(format_str),
-      fmt::make_format_args<buffered_context<Char>>(args...));
+  return detail::vformat(loc, detail::to_string_view(format_str),
+                         fmt::make_format_args<buffer_context<Char>>(args...));
 }
 
-template <typename OutputIt, typename S,
-          typename Char = detail::format_string_char_t<S>,
+template <typename OutputIt, typename S, typename Char = char_t<S>,
           FMT_ENABLE_IF(detail::is_output_iterator<OutputIt, Char>::value&&
                             detail::is_exotic_char<Char>::value)>
 auto vformat_to(OutputIt out, const S& format_str,
-                typename detail::vformat_args<Char>::type args) -> OutputIt {
+                basic_format_args<buffer_context<type_identity_t<Char>>> args)
+    -> OutputIt {
   auto&& buf = detail::get_buffer<Char>(out);
   detail::vformat_to(buf, detail::to_string_view(format_str), args);
   return detail::get_iterator(buf, out);
 }
 
 template <typename OutputIt, typename S, typename... T,
-          typename Char = detail::format_string_char_t<S>,
-          FMT_ENABLE_IF(detail::is_output_iterator<OutputIt, Char>::value &&
-                        !std::is_same<Char, char>::value &&
-                        !std::is_same<Char, wchar_t>::value)>
+          typename Char = char_t<S>,
+          FMT_ENABLE_IF(detail::is_output_iterator<OutputIt, Char>::value&&
+                            detail::is_exotic_char<Char>::value)>
 inline auto format_to(OutputIt out, const S& fmt, T&&... args) -> OutputIt {
   return vformat_to(out, detail::to_string_view(fmt),
-                    fmt::make_format_args<buffered_context<Char>>(args...));
+                    fmt::make_format_args<buffer_context<Char>>(args...));
 }
 
 template <typename Locale, typename S, typename OutputIt, typename... Args,
-          typename Char = detail::format_string_char_t<S>,
+          typename Char = char_t<S>,
           FMT_ENABLE_IF(detail::is_output_iterator<OutputIt, Char>::value&&
                             detail::is_locale<Locale>::value&&
                                 detail::is_exotic_char<Char>::value)>
-inline auto vformat_to(OutputIt out, const Locale& loc, const S& format_str,
-                       typename detail::vformat_args<Char>::type args)
-    -> OutputIt {
+inline auto vformat_to(
+    OutputIt out, const Locale& loc, const S& format_str,
+    basic_format_args<buffer_context<type_identity_t<Char>>> args) -> OutputIt {
   auto&& buf = detail::get_buffer<Char>(out);
   vformat_to(buf, detail::to_string_view(format_str), args,
              detail::locale_ref(loc));
@@ -213,7 +181,7 @@ inline auto vformat_to(OutputIt out, const Locale& loc, const S& format_str,
 }
 
 template <typename OutputIt, typename Locale, typename S, typename... T,
-          typename Char = detail::format_string_char_t<S>,
+          typename Char = char_t<S>,
           bool enable = detail::is_output_iterator<OutputIt, Char>::value &&
                         detail::is_locale<Locale>::value &&
                         detail::is_exotic_char<Char>::value>
@@ -221,15 +189,15 @@ inline auto format_to(OutputIt out, const Locale& loc, const S& format_str,
                       T&&... args) ->
     typename std::enable_if<enable, OutputIt>::type {
   return vformat_to(out, loc, detail::to_string_view(format_str),
-                    fmt::make_format_args<buffered_context<Char>>(args...));
+                    fmt::make_format_args<buffer_context<Char>>(args...));
 }
 
 template <typename OutputIt, typename Char, typename... Args,
           FMT_ENABLE_IF(detail::is_output_iterator<OutputIt, Char>::value&&
                             detail::is_exotic_char<Char>::value)>
-inline auto vformat_to_n(OutputIt out, size_t n,
-                         basic_string_view<Char> format_str,
-                         typename detail::vformat_args<Char>::type args)
+inline auto vformat_to_n(
+    OutputIt out, size_t n, basic_string_view<Char> format_str,
+    basic_format_args<buffer_context<type_identity_t<Char>>> args)
     -> format_to_n_result<OutputIt> {
   using traits = detail::fixed_buffer_traits;
   auto buf = detail::iterator_buffer<OutputIt, Char, traits>(out, n);
@@ -238,22 +206,21 @@ inline auto vformat_to_n(OutputIt out, size_t n,
 }
 
 template <typename OutputIt, typename S, typename... T,
-          typename Char = detail::format_string_char_t<S>,
+          typename Char = char_t<S>,
           FMT_ENABLE_IF(detail::is_output_iterator<OutputIt, Char>::value&&
                             detail::is_exotic_char<Char>::value)>
 inline auto format_to_n(OutputIt out, size_t n, const S& fmt, T&&... args)
     -> format_to_n_result<OutputIt> {
-  return vformat_to_n(out, n, fmt::basic_string_view<Char>(fmt),
-                      fmt::make_format_args<buffered_context<Char>>(args...));
+  return vformat_to_n(out, n, detail::to_string_view(fmt),
+                      fmt::make_format_args<buffer_context<Char>>(args...));
 }
 
-template <typename S, typename... T,
-          typename Char = detail::format_string_char_t<S>,
+template <typename S, typename... T, typename Char = char_t<S>,
           FMT_ENABLE_IF(detail::is_exotic_char<Char>::value)>
 inline auto formatted_size(const S& fmt, T&&... args) -> size_t {
   auto buf = detail::counting_buffer<Char>();
   detail::vformat_to(buf, detail::to_string_view(fmt),
-                     fmt::make_format_args<buffered_context<Char>>(args...));
+                     fmt::make_format_args<buffer_context<Char>>(args...));
   return buf.count();
 }
 
@@ -287,32 +254,9 @@ template <typename... T> void println(wformat_string<T...> fmt, T&&... args) {
   return print(L"{}\n", fmt::format(fmt, std::forward<T>(args)...));
 }
 
-inline auto vformat(const text_style& ts, wstring_view fmt, wformat_args args)
-    -> std::wstring {
-  auto buf = wmemory_buffer();
-  detail::vformat_to(buf, ts, fmt, args);
-  return fmt::to_string(buf);
-}
-
-template <typename... T>
-inline auto format(const text_style& ts, wformat_string<T...> fmt, T&&... args)
-    -> std::wstring {
-  return fmt::vformat(ts, fmt, fmt::make_wformat_args(args...));
-}
-
-template <typename... T>
-FMT_DEPRECATED void print(std::FILE* f, const text_style& ts,
-                          wformat_string<T...> fmt, const T&... args) {
-  vprint(f, ts, fmt, fmt::make_wformat_args(args...));
-}
-
-template <typename... T>
-FMT_DEPRECATED void print(const text_style& ts, wformat_string<T...> fmt,
-                          const T&... args) {
-  return print(stdout, ts, fmt, args...);
-}
-
-/// Converts `value` to `std::wstring` using the default format for type `T`.
+/**
+  Converts *value* to ``std::wstring`` using the default format for type *T*.
+ */
 template <typename T> inline auto to_wstring(const T& value) -> std::wstring {
   return format(FMT_STRING(L"{}"), value);
 }
diff --git a/src/fmtlib_os.cpp b/src/fmtlib_os.cpp
index 5f8c8bc981..3338d13cae 100644
--- a/src/fmtlib_os.cpp
+++ b/src/fmtlib_os.cpp
@@ -13,51 +13,47 @@
 
 #include "fmt/os.h"
 
-#ifndef FMT_MODULE
-#  include <climits>
+#include <climits>
 
-#  if FMT_USE_FCNTL
-#    include <sys/stat.h>
-#    include <sys/types.h>
+#if FMT_USE_FCNTL
+#  include <sys/stat.h>
+#  include <sys/types.h>
 
-#    ifdef _WRS_KERNEL    // VxWorks7 kernel
-#      include <ioLib.h>  // getpagesize
-#    endif
-
-#    ifndef _WIN32
-#      include <unistd.h>
-#    else
-#      ifndef WIN32_LEAN_AND_MEAN
-#        define WIN32_LEAN_AND_MEAN
-#      endif
-#      include <io.h>
-#    endif  // _WIN32
-#  endif    // FMT_USE_FCNTL
-
-#  ifdef _WIN32
-#    include <windows.h>
+#  ifdef _WRS_KERNEL    // VxWorks7 kernel
+#    include <ioLib.h>  // getpagesize
 #  endif
-#endif
+
+#  ifndef _WIN32
+#    include <unistd.h>
+#  else
+#    ifndef WIN32_LEAN_AND_MEAN
+#      define WIN32_LEAN_AND_MEAN
+#    endif
+#    include <io.h>
+
+#    ifndef S_IRUSR
+#      define S_IRUSR _S_IREAD
+#    endif
+#    ifndef S_IWUSR
+#      define S_IWUSR _S_IWRITE
+#    endif
+#    ifndef S_IRGRP
+#      define S_IRGRP 0
+#    endif
+#    ifndef S_IWGRP
+#      define S_IWGRP 0
+#    endif
+#    ifndef S_IROTH
+#      define S_IROTH 0
+#    endif
+#    ifndef S_IWOTH
+#      define S_IWOTH 0
+#    endif
+#  endif  // _WIN32
+#endif    // FMT_USE_FCNTL
 
 #ifdef _WIN32
-#  ifndef S_IRUSR
-#    define S_IRUSR _S_IREAD
-#  endif
-#  ifndef S_IWUSR
-#    define S_IWUSR _S_IWRITE
-#  endif
-#  ifndef S_IRGRP
-#    define S_IRGRP 0
-#  endif
-#  ifndef S_IWGRP
-#    define S_IWGRP 0
-#  endif
-#  ifndef S_IROTH
-#    define S_IROTH 0
-#  endif
-#  ifndef S_IWOTH
-#    define S_IWOTH 0
-#  endif
+#  include <windows.h>
 #endif
 
 namespace {
@@ -187,14 +183,12 @@ void buffered_file::close() {
 }
 
 int buffered_file::descriptor() const {
-#ifdef FMT_HAS_SYSTEM
-  // fileno is a macro on OpenBSD.
-#  ifdef fileno
-#    undef fileno
-#  endif
+#if !defined(fileno)
   int fd = FMT_POSIX_CALL(fileno(file_));
-#elif defined(_WIN32)
-  int fd = _fileno(file_);
+#elif defined(FMT_HAS_SYSTEM)
+  // fileno is a macro on OpenBSD so we cannot use FMT_POSIX_CALL.
+#  define FMT_DISABLE_MACRO
+  int fd = FMT_SYSTEM(fileno FMT_DISABLE_MACRO(file_));
 #else
   int fd = fileno(file_);
 #endif
@@ -386,7 +380,7 @@ file_buffer::file_buffer(cstring_view path, const ostream_params& params)
   set(new char[params.buffer_size], params.buffer_size);
 }
 
-file_buffer::file_buffer(file_buffer&& other) noexcept
+file_buffer::file_buffer(file_buffer&& other)
     : buffer<char>(grow, other.data(), other.size(), other.capacity()),
       file_(std::move(other.file_)) {
   other.clear();

From 493ff3017c403f30678527ee5e2b5b1172786118 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 23 Jan 2025 10:26:56 -0500
Subject: [PATCH 487/488] add tool for checking whether fmt::print() statements
 have crept in

---
 src/Makefile                    |   8 +-
 tools/coding_standard/fmtlib.py | 167 ++++++++++++++++++++++++++++++++
 2 files changed, 174 insertions(+), 1 deletion(-)
 create mode 100644 tools/coding_standard/fmtlib.py

diff --git a/src/Makefile b/src/Makefile
index 4d8b02458a..3de8eb85d5 100644
--- a/src/Makefile
+++ b/src/Makefile
@@ -480,7 +480,7 @@ tar:
 	@cd STUBS; $(MAKE)
 	@echo "Created $(ROOT)_src.tar.gz"
 
-check: check-whitespace check-permissions check-homepage check-errordocs check-docs check-version
+check: check-whitespace check-permissions check-homepage check-errordocs check-fmtlib check-docs check-version
 
 check-whitespace:
 	$(PYTHON) ../tools/coding_standard/whitespace.py ..
@@ -506,6 +506,12 @@ check-errordocs:
 fix-errordocs:
 	$(PYTHON) ../tools/coding_standard/errordocs.py .. -f
 
+check-fmtlib:
+	$(PYTHON) ../tools/coding_standard/fmtlib.py ..
+
+fix-fmtlib:
+	$(PYTHON) ../tools/coding_standard/fmtlib.py .. -f
+
 check-docs:
 	$(MAKE) $(MFLAGS) -C ../doc anchor_check style_check package_check role_check
 
diff --git a/tools/coding_standard/fmtlib.py b/tools/coding_standard/fmtlib.py
new file mode 100644
index 0000000000..8128a3c747
--- /dev/null
+++ b/tools/coding_standard/fmtlib.py
@@ -0,0 +1,167 @@
+#!/usr/bin/env python3
+# Utility for detecting fmtlib related issues
+#
+# Currently it checks for the following issues
+# use of fmt::print() instead of utils::print()
+#
+# Written by Axel Kohlmeyer (Temple University)
+from __future__ import print_function
+import sys
+
+if sys.version_info.major < 3:
+    sys.exit('This script must be run with Python 3.5 or later')
+
+if sys.version_info.minor < 5:
+    sys.exit('This script must be run with Python 3.5 or later')
+
+import os
+import glob
+import re
+import yaml
+import argparse
+import shutil
+
+DEFAULT_CONFIG = """
+recursive: true
+include:
+    - src/**
+exclude:
+    - "src/fmt/"
+    - "src/fmtlib"
+    - "src/utils"
+patterns:
+    - "*.h"
+    - "*.cpp"
+"""
+
+def check_fmtprint(f):
+    pattern = re.compile(r'[ \t\n\r]*fmt::print\(')
+    lineno = 1
+    errors = set()
+
+    for line in f:
+        if pattern.match(line):
+            errors.add(lineno)
+        lineno += 1
+
+    return errors
+
+def check_file(path):
+    if path.find('fmtlib.py') >= 0: return { 'fmtlib_errors' : '' }
+    encoding = 'UTF-8'
+    fmtprint_errors = set()
+    try:
+        with open(path, 'r') as f:
+            fmtprint_errors = check_fmtprint(f)
+    except UnicodeDecodeError:
+        encoding = 'ISO-8859-1'
+        try:
+            with open(path, 'r', encoding=encoding) as f:
+                fmtprint_errors = check_fmtprint(f)
+        except Exception:
+            encoding = 'unknown'
+
+    return {
+        'fmtprint_errors': fmtprint_errors,
+        'encoding': encoding
+    }
+
+def fix_file(path, check_result):
+    if path.find('fmtlib.py') >= 0: return
+    newfile = path + ".modified"
+    pattern = re.compile(r'fmt::print\(', re.DOTALL)
+    with open(newfile, 'w', encoding='UTF-8') as out:
+        with open(path, 'r', encoding=check_result['encoding']) as src:
+            filetxt = re.sub(pattern,'utils::print(', src.read());
+            print(filetxt, end='', file=out)
+    shutil.copymode(path, newfile)
+    shutil.move(newfile, path)
+
+def check_folder(directory, config, fix=False, verbose=False):
+    success = True
+    files = []
+
+    # compile list of files to check
+    for base_path in config['include']:
+        for pattern in config['patterns']:
+            path = os.path.join(directory, base_path, pattern)
+            files += glob.glob(path, recursive=config['recursive'])
+
+    # prune list of files to skip from list
+    for pattern in config['exclude']:
+        path = os.path.join(directory, pattern)
+        remove = []
+        for file in files:
+            if path not in file: continue
+            remove += [file]
+        for rm in remove:
+            files.remove(rm)
+
+    for f in files:
+        path = os.path.normpath(f)
+
+        if verbose:
+            print("Checking file:", path)
+
+        result = check_file(path)
+
+        has_resolvable_errors = False
+
+        for lineno in result['fmtprint_errors']:
+            print("[Error] Found LAMMPS fmt::print @ {}:{}".format(path, lineno))
+            has_resolvable_errors = True
+
+        if has_resolvable_errors:
+            if fix:
+                print("Applying automatic fixes to file:", path)
+                fix_file(path, result)
+            else:
+                success = False
+
+    return success
+
+def main():
+    parser = argparse.ArgumentParser(description='Utility for detecting and fixing fmtlib issues in LAMMPS')
+    parser.add_argument('-c', '--config', metavar='CONFIG_FILE', help='location of a optional configuration file')
+    parser.add_argument('-f', '--fix', action='store_true', help='automatically fix URLs')
+    parser.add_argument('-v', '--verbose', action='store_true', help='verbose output')
+    parser.add_argument('DIRECTORY', help='directory (or file) that should be checked')
+    args = parser.parse_args()
+    lammpsdir = os.path.abspath(os.path.expanduser(args.DIRECTORY))
+
+    if args.config:
+        with open(args.config, 'r') as cfile:
+            config = yaml.load(cfile, Loader=yaml.FullLoader)
+    else:
+        config = yaml.load(DEFAULT_CONFIG, Loader=yaml.FullLoader)
+
+    if os.path.isdir(lammpsdir):
+        if not check_folder(lammpsdir, config, args.fix, args.verbose):
+           sys.exit(1)
+    else:
+        success = True
+        path = os.path.normpath(lammpsdir)
+
+        if args.verbose:
+            print("Checking file:", path)
+
+        result = check_file(path)
+
+        has_resolvable_errors = False
+
+        for lineno in result['fmtprint_errors']:
+            print("[Error] Found LAMMPS fmt::print @ {}:{}".format(path, lineno))
+            has_resolvable_errors = True
+
+        if has_resolvable_errors:
+            if args.fix:
+                print("Applying automatic fixes to file:", path)
+                fix_file(path, result)
+            else:
+                success = False
+
+        if not success:
+            sys.exit(1)
+
+if __name__ == "__main__":
+    main()

From a30b5f9345e96de51ca2041bb63bea9aba714877 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 23 Jan 2025 11:30:13 -0500
Subject: [PATCH 488/488] add check for fmt::print() to GitHub style check
 workflow

---
 .github/workflows/style-check.yml | 1 +
 1 file changed, 1 insertion(+)

diff --git a/.github/workflows/style-check.yml b/.github/workflows/style-check.yml
index 7be2c4fc46..e3567140fb 100644
--- a/.github/workflows/style-check.yml
+++ b/.github/workflows/style-check.yml
@@ -35,3 +35,4 @@ jobs:
          make check-permissions
          make check-homepage
          make check-errordocs
+         make check-fmtlib